REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wzi_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLQPPPQQLI VQNKTIDLPA VYQLNGGEEA NPHAVKVLKE LLSXXXXXXK DATA SEQUENCE GMLISIGEKG DKSVRKYSRQ IPDHKEGYYL SVNEKEIVLA GNDERGTYYA DATA SEQUENCE LQTFAQLLKD GKLPEVEIKD YPSVRYRGVV EGFYGTPWSH QARLSQLKFY DATA SEQUENCE GKNKMNTYIY GPKDDPYHSA PNWRLPYPDK EAAQLQELVA VANENEVDFV DATA SEQUENCE WAIHPGQDIK WNKEDRDLLL AKFEKMYQLG VRSFAVFFDN ISGEGTNPQK DATA SEQUENCE QAELLNYIDE KFAQVKPDIN QLVMCPTEYN KSWSNPNGNY LTTLGDKLNP DATA SEQUENCE SIQIMWTGDR VISDITRDGI SWINERIKRP AYIWWNFPVS DYVRDHLLLG DATA SEQUENCE PVYGNDTTIA KEMSGFVTNP MEHAESSKIA IYSVASYAWN PAKYDTWQTW DATA SEQUENCE KDAIRTILPS AAEELECFAM HNSDLGPNGH GYRREESMDI QPAAERFLKA DATA SEQUENCE FKEGKNYDKA DFETLQYTFE RMKESADILL MNTENKPLIV EITPWVHQFK DATA SEQUENCE LTAEMGEEVL KMVEGRNESY FLRKYNHVKA LQQQMFYIDQ TSNQNPYQPG DATA SEQUENCE VKTATRVIKP LIDRTFATVV KFFNQKFNAH LDATTDYMPH KMXXXXXXXX DATA SEQUENCE XLPLQVKANR VLISPXXXXX XXXXXXXXEI ELDAIYPGEN IQINXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXRLSAG LQKAPVKFVR FXXXXXXXXX DATA SEQUENCE XXXXQFVLTI EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.587 174.600 -0.021 0.000 1.055 4 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 L N 4.286 125.492 121.223 -0.027 0.000 2.385 5 L HA 0.679 5.386 4.340 0.611 0.000 0.273 5 L C -0.705 176.116 176.870 -0.082 0.000 0.990 5 L CA -0.679 54.125 54.840 -0.061 0.000 0.821 5 L CB 2.083 44.105 42.059 -0.062 0.000 1.279 5 L HN 0.523 nan 8.230 nan 0.000 0.412 6 Q N 3.171 122.886 119.800 -0.142 0.000 2.292 6 Q HA 0.448 5.154 4.340 0.611 0.000 0.270 6 Q C -2.540 173.214 176.000 -0.411 0.000 1.024 6 Q CA -1.835 53.824 55.803 -0.241 0.000 0.768 6 Q CB 2.821 31.411 28.738 -0.247 0.000 1.250 6 Q HN 0.258 nan 8.270 nan 0.000 0.447 7 P HA 0.132 nan 4.420 nan 0.000 0.272 7 P C -2.440 174.729 177.300 -0.218 0.000 1.223 7 P CA -1.080 61.829 63.100 -0.319 0.000 0.784 7 P CB -0.025 31.435 31.700 -0.400 0.000 0.923 8 P HA 0.125 nan 4.420 nan 0.000 0.271 8 P C -2.500 174.815 177.300 0.025 0.000 1.220 8 P CA -1.391 61.695 63.100 -0.023 0.000 0.768 8 P CB -0.529 31.176 31.700 0.008 0.000 0.848 9 P HA 0.079 nan 4.420 nan 0.000 0.274 9 P C 1.066 178.348 177.300 -0.030 0.000 1.237 9 P CA -0.071 63.059 63.100 0.049 0.000 0.793 9 P CB 0.742 32.451 31.700 0.016 0.000 0.977 10 Q N 0.056 119.764 119.800 -0.152 0.000 2.084 10 Q HA -0.144 4.563 4.340 0.611 0.000 0.202 10 Q C 0.849 176.763 176.000 -0.143 0.000 0.978 10 Q CA 1.653 57.287 55.803 -0.282 0.000 0.844 10 Q CB 0.074 28.391 28.738 -0.702 0.000 0.898 10 Q HN 0.603 nan 8.270 nan 0.000 0.426 11 Q N -0.309 119.434 119.800 -0.097 0.000 2.331 11 Q HA 0.520 5.227 4.340 0.611 0.000 0.272 11 Q C -2.049 173.946 176.000 -0.008 0.000 1.062 11 Q CA -0.533 55.251 55.803 -0.032 0.000 0.806 11 Q CB 1.646 30.385 28.738 0.002 0.000 1.312 11 Q HN 0.095 nan 8.270 nan 0.000 0.431 12 L N 4.995 126.220 121.223 0.004 0.000 2.476 12 L HA 0.613 5.320 4.340 0.611 0.000 0.269 12 L C -2.055 174.826 176.870 0.018 0.000 0.965 12 L CA -0.250 54.597 54.840 0.012 0.000 0.845 12 L CB 1.882 43.944 42.059 0.004 0.000 1.259 12 L HN 0.723 nan 8.230 nan 0.000 0.403 13 I N 6.018 126.604 120.570 0.027 0.000 2.382 13 I HA 0.460 4.997 4.170 0.611 0.000 0.286 13 I C -0.725 175.404 176.117 0.021 0.000 1.002 13 I CA -0.951 60.365 61.300 0.027 0.000 1.135 13 I CB 1.860 39.885 38.000 0.041 0.000 1.288 13 I HN 0.276 nan 8.210 nan 0.000 0.448 14 V N 6.344 126.266 119.914 0.014 0.000 2.427 14 V HA 0.217 4.704 4.120 0.611 0.000 0.286 14 V C 0.706 176.806 176.094 0.010 0.000 1.034 14 V CA -0.499 61.805 62.300 0.008 0.000 0.893 14 V CB 1.649 33.473 31.823 0.002 0.000 0.982 14 V HN 0.709 nan 8.190 nan 0.000 0.452 15 Q N 2.117 121.923 119.800 0.010 0.000 2.402 15 Q HA 0.099 4.806 4.340 0.611 0.000 0.206 15 Q C 0.263 176.268 176.000 0.009 0.000 0.919 15 Q CA 0.089 55.900 55.803 0.013 0.000 0.923 15 Q CB 0.083 28.831 28.738 0.017 0.000 1.048 15 Q HN 0.881 nan 8.270 nan 0.000 0.515 16 N N 0.672 119.374 118.700 0.004 0.000 2.815 16 N HA -0.145 4.962 4.740 0.611 0.000 0.248 16 N C -0.965 174.546 175.510 0.002 0.000 1.110 16 N CA 0.839 53.890 53.050 0.001 0.000 0.699 16 N CB -1.179 37.309 38.487 0.003 0.000 1.040 16 N HN 0.224 nan 8.380 nan 0.000 0.555 17 K N -0.501 119.900 120.400 0.001 0.000 2.435 17 K HA 0.594 5.281 4.320 0.611 0.000 0.251 17 K C -0.423 176.175 176.600 -0.004 0.000 0.954 17 K CA -0.578 55.710 56.287 0.001 0.000 0.820 17 K CB 1.697 34.201 32.500 0.007 0.000 1.292 17 K HN -0.072 nan 8.250 nan 0.000 0.436 18 T N 1.695 116.246 114.554 -0.005 0.000 2.859 18 T HA 0.549 5.265 4.350 0.611 0.000 0.281 18 T C -0.461 174.236 174.700 -0.005 0.000 1.005 18 T CA -0.552 61.541 62.100 -0.011 0.000 1.025 18 T CB 0.765 69.625 68.868 -0.014 0.000 0.977 18 T HN 0.256 nan 8.240 nan 0.000 0.458 19 I N 2.064 122.629 120.570 -0.008 0.000 2.569 19 I HA 0.317 4.854 4.170 0.611 0.000 0.296 19 I C -0.476 175.637 176.117 -0.006 0.000 1.028 19 I CA -0.717 60.583 61.300 0.000 0.000 1.082 19 I CB 1.968 39.974 38.000 0.010 0.000 1.264 19 I HN 0.487 nan 8.210 nan 0.000 0.429 20 D N 4.990 125.391 120.400 0.002 0.000 2.264 20 D HA 0.226 5.233 4.640 0.611 0.000 0.250 20 D C -0.228 176.078 176.300 0.011 0.000 1.113 20 D CA -0.414 53.586 54.000 0.000 0.000 0.871 20 D CB 1.421 42.225 40.800 0.007 0.000 1.167 20 D HN 0.249 nan 8.370 nan 0.000 0.447 21 L N 5.241 126.463 121.223 -0.003 0.000 2.628 21 L HA 0.074 4.780 4.340 0.611 0.000 0.274 21 L C -1.935 174.956 176.870 0.035 0.000 1.209 21 L CA -0.555 54.292 54.840 0.012 0.000 0.930 21 L CB -0.109 41.940 42.059 -0.018 0.000 1.183 21 L HN 0.211 nan 8.230 nan 0.000 0.492 22 P HA 0.010 nan 4.420 nan 0.000 0.264 22 P C -0.081 177.300 177.300 0.135 0.000 1.193 22 P CA 0.184 63.345 63.100 0.101 0.000 0.763 22 P CB 1.001 32.789 31.700 0.147 0.000 0.810 23 A N 4.238 127.123 122.820 0.108 0.000 1.872 23 A HA 0.034 4.721 4.320 0.611 0.000 0.214 23 A C 0.929 178.591 177.584 0.129 0.000 1.187 23 A CA 1.146 53.247 52.037 0.105 0.000 0.614 23 A CB -0.448 18.588 19.000 0.060 0.000 0.826 23 A HN 0.451 nan 8.150 nan 0.000 0.442 24 V N 0.317 120.291 119.914 0.101 0.000 2.472 24 V HA 0.538 5.025 4.120 0.611 0.000 0.290 24 V C -0.526 175.648 176.094 0.133 0.000 1.037 24 V CA -0.609 61.721 62.300 0.050 0.000 0.908 24 V CB 0.498 32.323 31.823 0.003 0.000 0.985 24 V HN 0.526 nan 8.190 nan 0.000 0.454 25 Y N 1.542 121.850 120.300 0.013 0.000 2.562 25 Y HA 0.743 5.660 4.550 0.611 0.000 0.345 25 Y C -0.677 175.229 175.900 0.009 0.000 1.045 25 Y CA -1.445 56.663 58.100 0.013 0.000 1.028 25 Y CB 1.871 40.340 38.460 0.015 0.000 1.297 25 Y HN 0.576 nan 8.280 nan 0.000 0.463 26 Q N 3.129 123.003 119.800 0.123 0.000 2.368 26 Q HA 0.513 5.220 4.340 0.611 0.000 0.263 26 Q C -2.017 174.084 176.000 0.169 0.000 1.009 26 Q CA -0.955 54.878 55.803 0.051 0.000 0.818 26 Q CB 1.411 30.170 28.738 0.034 0.000 1.239 26 Q HN 0.845 nan 8.270 nan 0.000 0.464 27 L N 4.233 125.561 121.223 0.176 0.000 2.305 27 L HA 0.481 5.187 4.340 0.611 0.000 0.281 27 L C -1.226 175.698 176.870 0.090 0.000 1.085 27 L CA 0.186 55.136 54.840 0.184 0.000 0.813 27 L CB 1.091 43.291 42.059 0.236 0.000 1.157 27 L HN 0.739 nan 8.230 nan 0.000 0.436 28 N N 3.208 121.951 118.700 0.071 0.000 2.483 28 N HA 0.612 5.719 4.740 0.611 0.000 0.267 28 N C 0.368 175.905 175.510 0.045 0.000 0.998 28 N CA 0.465 53.548 53.050 0.055 0.000 0.918 28 N CB 1.357 39.884 38.487 0.066 0.000 1.215 28 N HN 0.808 nan 8.380 nan 0.000 0.500 29 G N 1.735 110.557 108.800 0.037 0.000 2.179 29 G HA2 -0.219 4.108 3.960 0.611 0.000 0.220 29 G HA3 -0.219 4.108 3.960 0.611 0.000 0.220 29 G C 1.018 175.929 174.900 0.019 0.000 0.990 29 G CA 0.226 45.343 45.100 0.029 0.000 0.646 29 G HN 0.808 nan 8.290 nan 0.000 0.517 30 G N 0.243 109.056 108.800 0.022 0.000 2.462 30 G HA2 -0.032 4.295 3.960 0.611 0.000 0.220 30 G HA3 -0.032 4.295 3.960 0.611 0.000 0.220 30 G C 1.233 176.139 174.900 0.011 0.000 1.121 30 G CA 1.541 46.652 45.100 0.018 0.000 0.758 30 G HN 0.597 nan 8.290 nan 0.000 0.559 31 E N -0.429 119.778 120.200 0.011 0.000 2.371 31 E HA 0.053 4.770 4.350 0.611 0.000 0.194 31 E C 2.017 178.616 176.600 -0.002 0.000 1.012 31 E CA 0.453 56.855 56.400 0.005 0.000 0.860 31 E CB 0.179 29.882 29.700 0.006 0.000 0.811 31 E HN 0.530 nan 8.360 nan 0.000 0.502 32 E N -0.111 120.089 120.200 0.000 0.000 2.453 32 E HA 0.188 4.905 4.350 0.611 0.000 0.211 32 E C 0.202 176.798 176.600 -0.007 0.000 0.897 32 E CA -0.194 56.204 56.400 -0.003 0.000 1.063 32 E CB 0.768 30.471 29.700 0.005 0.000 1.080 32 E HN 0.063 nan 8.360 nan 0.000 0.512 33 A N 1.908 124.725 122.820 -0.005 0.000 2.406 33 A HA 0.067 4.753 4.320 0.611 0.000 0.243 33 A C 0.351 177.917 177.584 -0.031 0.000 1.082 33 A CA -0.403 51.629 52.037 -0.008 0.000 0.786 33 A CB 0.108 19.105 19.000 -0.005 0.000 1.029 33 A HN 0.146 nan 8.150 nan 0.000 0.495 34 N N 1.137 119.815 118.700 -0.035 0.000 2.132 34 N HA -0.038 5.068 4.740 0.611 0.000 0.280 34 N C -1.815 173.643 175.510 -0.087 0.000 1.318 34 N CA -0.876 52.125 53.050 -0.081 0.000 0.822 34 N CB 0.533 38.998 38.487 -0.036 0.000 1.058 34 N HN 0.191 nan 8.380 nan 0.000 0.489 35 P HA -0.080 nan 4.420 nan 0.000 0.220 35 P C 0.466 177.761 177.300 -0.008 0.000 1.148 35 P CA 1.373 64.408 63.100 -0.108 0.000 0.803 35 P CB 0.034 31.643 31.700 -0.152 0.000 0.782 36 H N -0.724 118.369 119.070 0.038 0.000 2.387 36 H HA -0.027 4.896 4.556 0.611 0.000 0.299 36 H C 2.001 177.478 175.328 0.249 0.000 1.090 36 H CA 0.897 57.004 56.048 0.098 0.000 1.332 36 H CB -0.318 29.410 29.762 -0.057 0.000 1.386 36 H HN 0.094 nan 8.280 nan 0.000 0.516 37 A N 0.720 123.727 122.820 0.310 0.000 1.872 37 A HA -0.101 4.586 4.320 0.611 0.000 0.214 37 A C 2.580 180.196 177.584 0.053 0.000 1.187 37 A CA 1.240 53.379 52.037 0.171 0.000 0.614 37 A CB -0.750 18.301 19.000 0.086 0.000 0.826 37 A HN 0.200 nan 8.150 nan 0.000 0.442 38 V N 0.599 120.536 119.914 0.039 0.000 2.324 38 V HA -0.332 4.155 4.120 0.611 0.000 0.250 38 V C 2.536 178.645 176.094 0.026 0.000 1.060 38 V CA 2.540 64.847 62.300 0.011 0.000 1.042 38 V CB -0.780 31.047 31.823 0.007 0.000 0.650 38 V HN 0.718 nan 8.190 nan 0.000 0.450 39 K N 0.065 120.504 120.400 0.064 0.000 2.020 39 K HA -0.200 4.487 4.320 0.611 0.000 0.212 39 K C 2.068 178.696 176.600 0.047 0.000 1.050 39 K CA 2.097 58.425 56.287 0.068 0.000 0.929 39 K CB -0.365 32.201 32.500 0.110 0.000 0.714 39 K HN 0.296 nan 8.250 nan 0.000 0.443 40 V N 1.616 121.559 119.914 0.048 0.000 2.282 40 V HA -0.282 4.204 4.120 0.611 0.000 0.249 40 V C 2.357 178.447 176.094 -0.007 0.000 1.057 40 V CA 1.880 64.183 62.300 0.005 0.000 1.032 40 V CB -0.618 31.168 31.823 -0.061 0.000 0.645 40 V HN 0.414 nan 8.190 nan 0.000 0.447 41 L N 0.378 121.583 121.223 -0.031 0.000 1.989 41 L HA -0.197 4.510 4.340 0.611 0.000 0.211 41 L C 2.419 179.260 176.870 -0.049 0.000 1.071 41 L CA 2.034 56.836 54.840 -0.063 0.000 0.749 41 L CB -0.841 41.139 42.059 -0.132 0.000 0.890 41 L HN 0.242 nan 8.230 nan 0.000 0.431 42 K N -0.596 119.791 120.400 -0.022 0.000 2.147 42 K HA -0.188 4.499 4.320 0.611 0.000 0.205 42 K C 2.007 178.614 176.600 0.012 0.000 1.049 42 K CA 1.654 57.944 56.287 0.004 0.000 0.936 42 K CB -0.151 32.371 32.500 0.036 0.000 0.722 42 K HN 0.489 nan 8.250 nan 0.000 0.446 43 E N 1.011 121.218 120.200 0.012 0.000 2.047 43 E HA -0.116 4.601 4.350 0.611 0.000 0.191 43 E C 1.954 178.557 176.600 0.005 0.000 0.987 43 E CA 0.834 57.241 56.400 0.012 0.000 0.799 43 E CB -0.040 29.667 29.700 0.012 0.000 0.752 43 E HN 0.183 nan 8.360 nan 0.000 0.449 44 L N 0.727 121.953 121.223 0.005 0.000 2.187 44 L HA -0.121 4.585 4.340 0.611 0.000 0.213 44 L C 1.161 178.025 176.870 -0.010 0.000 1.100 44 L CA 0.489 55.333 54.840 0.006 0.000 0.765 44 L CB -0.339 41.757 42.059 0.061 0.000 0.904 44 L HN 0.084 nan 8.230 nan 0.000 0.437 45 L N -2.216 118.988 121.223 -0.033 0.000 2.544 45 L HA 0.433 5.139 4.340 0.611 0.000 0.256 45 L C 0.279 177.169 176.870 0.032 0.000 1.097 45 L CA -0.248 54.556 54.840 -0.061 0.000 0.812 45 L CB 1.504 43.407 42.059 -0.261 0.000 1.440 45 L HN -0.105 nan 8.230 nan 0.000 0.496 54 G N 1.840 110.636 108.800 -0.008 0.000 2.489 54 G HA2 0.228 4.554 3.960 0.611 0.000 0.271 54 G HA3 0.228 4.554 3.960 0.611 0.000 0.271 54 G C -0.087 174.848 174.900 0.059 0.000 1.427 54 G CA -0.368 44.748 45.100 0.026 0.000 1.057 54 G HN 0.252 nan 8.290 nan 0.000 0.532 55 M N 0.090 119.746 119.600 0.093 0.000 2.239 55 M HA 0.259 5.106 4.480 0.611 0.000 0.348 55 M C -0.322 176.045 176.300 0.112 0.000 1.239 55 M CA -0.525 54.831 55.300 0.093 0.000 1.114 55 M CB 0.552 33.208 32.600 0.093 0.000 1.641 55 M HN 0.310 nan 8.290 nan 0.000 0.453 56 L N 7.038 128.313 121.223 0.086 0.000 2.410 56 L HA 0.361 5.068 4.340 0.611 0.000 0.273 56 L C -1.066 175.847 176.870 0.072 0.000 1.144 56 L CA 0.607 55.499 54.840 0.087 0.000 0.863 56 L CB 0.208 42.315 42.059 0.079 0.000 1.140 56 L HN 0.606 nan 8.230 nan 0.000 0.463 57 I N 4.464 125.078 120.570 0.074 0.000 2.418 57 I HA 0.315 4.851 4.170 0.611 0.000 0.287 57 I C -0.332 175.786 176.117 0.001 0.000 1.008 57 I CA -0.369 60.930 61.300 -0.002 0.000 1.104 57 I CB 1.522 39.487 38.000 -0.059 0.000 1.264 57 I HN 0.522 nan 8.210 nan 0.000 0.438 58 S N 7.208 122.895 115.700 -0.022 0.000 2.456 58 S HA 0.613 5.450 4.470 0.611 0.000 0.316 58 S C -0.492 174.089 174.600 -0.032 0.000 1.089 58 S CA -0.485 57.727 58.200 0.020 0.000 1.101 58 S CB 1.588 64.858 63.200 0.117 0.000 0.995 58 S HN 0.509 nan 8.310 nan 0.000 0.468 59 I N 2.714 123.275 120.570 -0.015 0.000 2.545 59 I HA 0.830 5.366 4.170 0.611 0.000 0.292 59 I C -0.074 176.051 176.117 0.012 0.000 1.040 59 I CA 0.073 61.352 61.300 -0.035 0.000 1.068 59 I CB 1.478 39.433 38.000 -0.075 0.000 1.251 59 I HN 0.794 nan 8.210 nan 0.000 0.424 60 G N 5.118 113.934 108.800 0.026 0.000 2.322 60 G HA2 0.320 4.647 3.960 0.611 0.000 0.295 60 G HA3 0.320 4.647 3.960 0.611 0.000 0.295 60 G C -2.022 172.916 174.900 0.064 0.000 1.369 60 G CA -0.742 44.385 45.100 0.045 0.000 0.821 60 G HN 0.510 nan 8.290 nan 0.000 0.536 61 E N 0.243 120.480 120.200 0.061 0.000 2.250 61 E HA 0.479 5.195 4.350 0.611 0.000 0.269 61 E C 0.297 176.946 176.600 0.080 0.000 1.018 61 E CA -0.811 55.633 56.400 0.074 0.000 0.873 61 E CB 1.144 30.876 29.700 0.053 0.000 1.134 61 E HN 0.714 nan 8.360 nan 0.000 0.403 62 K N 0.384 120.838 120.400 0.089 0.000 2.489 62 K HA 0.274 4.961 4.320 0.611 0.000 0.278 62 K C 0.776 177.408 176.600 0.052 0.000 1.000 62 K CA 0.539 56.874 56.287 0.080 0.000 1.012 62 K CB 0.207 32.750 32.500 0.072 0.000 0.903 62 K HN 0.605 nan 8.250 nan 0.000 0.485 63 G N 1.930 110.756 108.800 0.044 0.000 2.308 63 G HA2 -0.223 4.104 3.960 0.611 0.000 0.221 63 G HA3 -0.223 4.104 3.960 0.611 0.000 0.221 63 G C -0.527 174.389 174.900 0.027 0.000 1.032 63 G CA 0.070 45.186 45.100 0.027 0.000 0.623 63 G HN 0.735 nan 8.290 nan 0.000 0.506 64 D N 1.354 121.776 120.400 0.037 0.000 2.455 64 D HA 0.352 5.359 4.640 0.611 0.000 0.241 64 D C 1.626 177.948 176.300 0.037 0.000 1.138 64 D CA 0.045 54.066 54.000 0.035 0.000 0.877 64 D CB 0.867 41.692 40.800 0.043 0.000 1.187 64 D HN 0.417 nan 8.370 nan 0.000 0.451 65 K N 0.918 121.334 120.400 0.026 0.000 2.152 65 K HA -0.167 4.519 4.320 0.611 0.000 0.206 65 K C 1.984 178.605 176.600 0.035 0.000 1.048 65 K CA 1.301 57.600 56.287 0.021 0.000 0.933 65 K CB -0.153 32.355 32.500 0.014 0.000 0.721 65 K HN 0.444 nan 8.250 nan 0.000 0.447 66 S N 1.122 116.853 115.700 0.053 0.000 2.365 66 S HA -0.143 4.693 4.470 0.611 0.000 0.225 66 S C 2.000 176.686 174.600 0.143 0.000 1.039 66 S CA 1.675 59.924 58.200 0.082 0.000 1.033 66 S CB -0.618 62.626 63.200 0.073 0.000 0.887 66 S HN 0.258 nan 8.310 nan 0.000 0.447 67 V N -2.451 117.558 119.914 0.158 0.000 3.330 67 V HA 0.493 4.980 4.120 0.611 0.000 0.309 67 V C 1.829 178.039 176.094 0.194 0.000 1.481 67 V CA -0.033 62.448 62.300 0.301 0.000 1.068 67 V CB -0.486 31.517 31.823 0.300 0.000 0.935 67 V HN 0.332 nan 8.190 nan 0.000 0.453 68 R N 2.650 123.189 120.500 0.066 0.000 2.103 68 R HA -0.183 4.524 4.340 0.611 0.000 0.242 68 R C 2.303 178.573 176.300 -0.049 0.000 1.142 68 R CA 2.383 58.493 56.100 0.017 0.000 0.960 68 R CB -0.189 30.109 30.300 -0.004 0.000 0.858 68 R HN 0.796 nan 8.270 nan 0.000 0.439 69 K N -0.845 119.453 120.400 -0.171 0.000 2.442 69 K HA -0.175 4.512 4.320 0.611 0.000 0.199 69 K C 0.410 176.789 176.600 -0.368 0.000 1.044 69 K CA 1.412 57.516 56.287 -0.305 0.000 0.941 69 K CB -0.092 32.156 32.500 -0.420 0.000 0.759 69 K HN 0.329 nan 8.250 nan 0.000 0.472 70 Y N 1.224 121.530 120.300 0.011 0.000 2.493 70 Y HA 0.248 5.165 4.550 0.611 0.000 0.275 70 Y C 1.911 177.768 175.900 -0.072 0.000 1.183 70 Y CA -0.436 57.647 58.100 -0.027 0.000 1.258 70 Y CB 0.508 39.012 38.460 0.074 0.000 1.108 70 Y HN 0.046 nan 8.280 nan 0.000 0.521 71 S N 0.288 116.015 115.700 0.045 0.000 2.387 71 S HA -0.245 4.592 4.470 0.611 0.000 0.230 71 S C 2.073 176.662 174.600 -0.019 0.000 1.035 71 S CA 1.569 59.780 58.200 0.019 0.000 1.014 71 S CB -0.153 63.046 63.200 -0.002 0.000 0.836 71 S HN 0.532 nan 8.310 nan 0.000 0.466 72 R N 0.540 121.013 120.500 -0.044 0.000 2.189 72 R HA 0.051 4.757 4.340 0.611 0.000 0.218 72 R C 2.178 178.410 176.300 -0.113 0.000 1.074 72 R CA 0.737 56.799 56.100 -0.063 0.000 0.991 72 R CB -0.077 30.190 30.300 -0.055 0.000 0.883 72 R HN 0.365 nan 8.270 nan 0.000 0.457 73 Q N 0.340 120.012 119.800 -0.213 0.000 2.269 73 Q HA 0.079 4.786 4.340 0.611 0.000 0.201 73 Q C 0.682 176.523 176.000 -0.264 0.000 0.946 73 Q CA 0.631 56.159 55.803 -0.459 0.000 0.877 73 Q CB 0.225 28.158 28.738 -1.342 0.000 0.963 73 Q HN 0.340 nan 8.270 nan 0.000 0.472 74 I N 3.805 124.326 120.570 -0.082 0.000 2.452 74 I HA 0.068 4.604 4.170 0.611 0.000 0.287 74 I C -2.055 174.106 176.117 0.073 0.000 1.079 74 I CA -1.807 59.543 61.300 0.083 0.000 1.387 74 I CB 0.523 38.599 38.000 0.127 0.000 1.404 74 I HN -0.153 nan 8.210 nan 0.000 0.522 75 P HA -0.024 nan 4.420 nan 0.000 0.268 75 P C -0.494 176.837 177.300 0.051 0.000 1.205 75 P CA -0.169 63.012 63.100 0.134 0.000 0.771 75 P CB 0.453 32.315 31.700 0.269 0.000 0.858 76 D N 2.933 123.266 120.400 -0.113 0.000 2.688 76 D HA 0.033 5.040 4.640 0.611 0.000 0.228 76 D C -0.674 175.285 176.300 -0.568 0.000 1.116 76 D CA 0.124 53.969 54.000 -0.257 0.000 1.023 76 D CB -0.801 39.846 40.800 -0.255 0.000 1.100 76 D HN 0.295 nan 8.370 nan 0.000 0.487 77 H N 1.457 120.429 119.070 -0.163 0.000 2.954 77 H HA 0.183 5.106 4.556 0.611 0.000 0.361 77 H C 0.041 175.334 175.328 -0.059 0.000 1.122 77 H CA -0.914 55.014 56.048 -0.201 0.000 1.217 77 H CB 1.306 30.807 29.762 -0.435 0.000 1.776 77 H HN 0.007 nan 8.280 nan 0.000 0.533 78 K N 2.003 122.435 120.400 0.053 0.000 2.524 78 K HA -0.081 4.606 4.320 0.611 0.000 0.279 78 K C 0.739 177.429 176.600 0.149 0.000 0.993 78 K CA 0.576 56.909 56.287 0.077 0.000 1.030 78 K CB 0.253 32.773 32.500 0.033 0.000 0.891 78 K HN 0.817 nan 8.250 nan 0.000 0.488 79 E N -1.191 119.136 120.200 0.212 0.000 3.673 79 E HA -0.203 4.514 4.350 0.611 0.000 0.309 79 E C 0.657 177.571 176.600 0.523 0.000 0.819 79 E CA 1.006 57.631 56.400 0.375 0.000 1.111 79 E CB -1.582 28.410 29.700 0.486 0.000 1.561 79 E HN 0.823 nan 8.360 nan 0.000 0.450 80 G N 0.298 109.325 108.800 0.378 0.000 2.594 80 G HA2 0.393 4.720 3.960 0.611 0.000 0.243 80 G HA3 0.393 4.720 3.960 0.611 0.000 0.243 80 G C -0.268 174.913 174.900 0.468 0.000 1.229 80 G CA 0.374 45.712 45.100 0.396 0.000 0.843 80 G HN 0.269 nan 8.290 nan 0.000 0.578 81 Y N -1.460 119.039 120.300 0.331 0.000 2.670 81 Y HA 0.645 5.561 4.550 0.611 0.000 0.334 81 Y C -1.752 174.326 175.900 0.297 0.000 1.185 81 Y CA -2.117 56.145 58.100 0.270 0.000 1.053 81 Y CB 1.456 40.054 38.460 0.230 0.000 1.298 81 Y HN 0.626 nan 8.280 nan 0.000 0.459 82 Y N 2.963 123.424 120.300 0.268 0.000 2.350 82 Y HA 0.726 5.643 4.550 0.611 0.000 0.338 82 Y C -1.864 174.168 175.900 0.221 0.000 0.961 82 Y CA -1.962 56.229 58.100 0.153 0.000 1.100 82 Y CB 1.704 40.216 38.460 0.086 0.000 1.179 82 Y HN 0.961 nan 8.280 nan 0.000 0.454 83 L N 5.695 126.767 121.223 -0.251 0.000 2.365 83 L HA 0.778 5.485 4.340 0.611 0.000 0.273 83 L C -1.163 175.343 176.870 -0.607 0.000 1.000 83 L CA -0.336 54.314 54.840 -0.317 0.000 0.819 83 L CB 1.692 43.788 42.059 0.062 0.000 1.284 83 L HN 0.692 nan 8.230 nan 0.000 0.418 84 S N 3.598 118.968 115.700 -0.550 0.000 2.575 84 S HA 0.764 5.600 4.470 0.611 0.000 0.278 84 S C -1.559 172.940 174.600 -0.168 0.000 1.139 84 S CA -0.475 57.495 58.200 -0.384 0.000 0.954 84 S CB 1.770 64.689 63.200 -0.468 0.000 1.054 84 S HN 0.413 nan 8.310 nan 0.000 0.483 85 V N 5.350 125.225 119.914 -0.064 0.000 2.531 85 V HA 0.634 5.121 4.120 0.611 0.000 0.301 85 V C -0.562 175.535 176.094 0.005 0.000 1.034 85 V CA -0.744 61.555 62.300 -0.001 0.000 0.865 85 V CB 1.474 33.323 31.823 0.044 0.000 0.995 85 V HN 1.003 nan 8.190 nan 0.000 0.424 86 N N 1.890 120.600 118.700 0.016 0.000 3.204 86 N HA 0.359 5.465 4.740 0.611 0.000 0.285 86 N C 0.315 175.843 175.510 0.030 0.000 1.536 86 N CA -0.920 52.146 53.050 0.026 0.000 0.832 86 N CB 0.967 39.475 38.487 0.035 0.000 1.645 86 N HN 0.368 nan 8.380 nan 0.000 0.586 87 E N -0.618 119.601 120.200 0.031 0.000 2.265 87 E HA -0.194 4.522 4.350 0.611 0.000 0.196 87 E C 0.846 177.468 176.600 0.037 0.000 0.996 87 E CA 1.261 57.680 56.400 0.031 0.000 0.832 87 E CB -0.151 29.566 29.700 0.028 0.000 0.756 87 E HN 0.697 nan 8.360 nan 0.000 0.491 88 K N 0.860 121.286 120.400 0.043 0.000 2.313 88 K HA 0.079 4.765 4.320 0.611 0.000 0.197 88 K C 0.725 177.358 176.600 0.054 0.000 1.061 88 K CA 0.428 56.744 56.287 0.049 0.000 0.980 88 K CB 0.355 32.887 32.500 0.053 0.000 0.888 88 K HN 0.106 nan 8.250 nan 0.000 0.502 89 E N 0.514 120.743 120.200 0.049 0.000 2.416 89 E HA 0.367 5.084 4.350 0.611 0.000 0.280 89 E C -1.413 175.192 176.600 0.007 0.000 1.055 89 E CA -0.953 55.472 56.400 0.042 0.000 0.825 89 E CB 1.185 30.924 29.700 0.066 0.000 1.312 89 E HN 0.063 nan 8.360 nan 0.000 0.452 90 I N 1.428 121.985 120.570 -0.022 0.000 2.404 90 I HA 0.422 4.959 4.170 0.611 0.000 0.293 90 I C -0.808 175.211 176.117 -0.162 0.000 0.992 90 I CA -1.241 60.008 61.300 -0.086 0.000 1.149 90 I CB 1.980 39.926 38.000 -0.090 0.000 1.315 90 I HN 0.313 nan 8.210 nan 0.000 0.446 91 V N 7.387 127.148 119.914 -0.256 0.000 2.540 91 V HA 0.475 4.961 4.120 0.611 0.000 0.302 91 V C -0.369 175.535 176.094 -0.317 0.000 1.035 91 V CA -0.523 61.578 62.300 -0.333 0.000 0.873 91 V CB 1.933 33.402 31.823 -0.589 0.000 0.992 91 V HN 0.463 nan 8.190 nan 0.000 0.428 92 L N 4.609 125.695 121.223 -0.227 0.000 2.442 92 L HA 0.802 5.509 4.340 0.611 0.000 0.261 92 L C -0.082 176.758 176.870 -0.049 0.000 1.000 92 L CA -0.270 54.460 54.840 -0.183 0.000 0.882 92 L CB 1.579 43.464 42.059 -0.290 0.000 1.207 92 L HN 0.729 nan 8.230 nan 0.000 0.443 93 A N 2.046 124.904 122.820 0.063 0.000 2.340 93 A HA 0.795 5.482 4.320 0.611 0.000 0.297 93 A C 0.158 177.882 177.584 0.232 0.000 1.195 93 A CA -0.367 51.764 52.037 0.156 0.000 0.769 93 A CB 1.058 20.197 19.000 0.230 0.000 1.163 93 A HN 0.604 nan 8.150 nan 0.000 0.472 94 G N 0.735 109.647 108.800 0.186 0.000 2.448 94 G HA2 0.344 4.671 3.960 0.611 0.000 0.285 94 G HA3 0.344 4.671 3.960 0.611 0.000 0.285 94 G C 0.645 175.661 174.900 0.194 0.000 1.176 94 G CA -0.222 45.016 45.100 0.231 0.000 0.852 94 G HN 0.767 nan 8.290 nan 0.000 0.530 95 N N -0.203 118.622 118.700 0.209 0.000 2.289 95 N HA -0.056 5.050 4.740 0.611 0.000 0.184 95 N C 0.242 175.815 175.510 0.106 0.000 1.016 95 N CA 1.745 54.880 53.050 0.142 0.000 0.872 95 N CB 0.142 38.712 38.487 0.138 0.000 0.973 95 N HN 0.734 nan 8.380 nan 0.000 0.433 96 D N -3.088 117.381 120.400 0.114 0.000 2.692 96 D HA 0.130 5.137 4.640 0.611 0.000 0.303 96 D C 0.125 176.464 176.300 0.065 0.000 1.278 96 D CA -0.652 53.394 54.000 0.077 0.000 0.852 96 D CB 0.190 41.033 40.800 0.071 0.000 1.375 96 D HN -0.075 nan 8.370 nan 0.000 0.453 97 E N -0.561 119.659 120.200 0.032 0.000 2.077 97 E HA -0.191 4.526 4.350 0.611 0.000 0.193 97 E C 1.757 178.351 176.600 -0.011 0.000 0.989 97 E CA 0.899 57.303 56.400 0.007 0.000 0.800 97 E CB 0.038 29.727 29.700 -0.019 0.000 0.746 97 E HN 0.349 nan 8.360 nan 0.000 0.452 98 R N 0.422 120.894 120.500 -0.047 0.000 2.096 98 R HA -0.114 4.592 4.340 0.611 0.000 0.235 98 R C 2.395 178.559 176.300 -0.227 0.000 1.127 98 R CA 1.395 57.369 56.100 -0.209 0.000 0.968 98 R CB -0.367 29.817 30.300 -0.194 0.000 0.861 98 R HN 0.209 nan 8.270 nan 0.000 0.440 99 G N -0.777 108.056 108.800 0.055 0.000 2.418 99 G HA2 -0.244 4.082 3.960 0.611 0.000 0.217 99 G HA3 -0.244 4.082 3.960 0.611 0.000 0.217 99 G C 1.273 176.277 174.900 0.173 0.000 1.158 99 G CA 1.286 46.547 45.100 0.268 0.000 0.771 99 G HN 0.347 nan 8.290 nan 0.000 0.545 100 T N -0.189 114.418 114.554 0.089 0.000 2.746 100 T HA -0.177 4.540 4.350 0.611 0.000 0.267 100 T C 1.991 176.680 174.700 -0.018 0.000 1.039 100 T CA 1.292 63.411 62.100 0.032 0.000 1.142 100 T CB -0.349 68.540 68.868 0.034 0.000 0.866 100 T HN 0.353 nan 8.240 nan 0.000 0.444 101 Y N 0.763 120.981 120.300 -0.138 0.000 2.181 101 Y HA -0.195 4.722 4.550 0.612 0.000 0.288 101 Y C 2.067 177.922 175.900 -0.076 0.000 1.146 101 Y CA 1.106 59.128 58.100 -0.131 0.000 1.164 101 Y CB -0.378 37.975 38.460 -0.178 0.000 0.982 101 Y HN 0.174 nan 8.280 nan 0.000 0.515 102 Y N -0.443 119.822 120.300 -0.059 0.000 2.242 102 Y HA -0.084 4.832 4.550 0.610 0.000 0.291 102 Y C 2.637 178.066 175.900 -0.786 0.000 1.137 102 Y CA 0.423 58.348 58.100 -0.293 0.000 1.181 102 Y CB -1.488 36.970 38.460 -0.004 0.000 0.989 102 Y HN 0.230 nan 8.280 nan 0.000 0.527 103 A N 0.160 122.464 122.820 -0.859 0.000 1.917 103 A HA -0.170 4.517 4.320 0.611 0.000 0.219 103 A C 2.280 179.589 177.584 -0.458 0.000 1.182 103 A CA 1.528 52.948 52.037 -1.029 0.000 0.633 103 A CB -0.936 17.769 19.000 -0.493 0.000 0.819 103 A HN 0.335 nan 8.150 nan 0.000 0.448 104 L N -0.516 120.505 121.223 -0.335 0.000 2.141 104 L HA -0.151 4.555 4.340 0.611 0.000 0.209 104 L C 2.652 179.402 176.870 -0.200 0.000 1.094 104 L CA 1.503 56.208 54.840 -0.225 0.000 0.763 104 L CB -1.264 40.645 42.059 -0.250 0.000 0.908 104 L HN 0.474 nan 8.230 nan 0.000 0.437 105 Q N -0.982 118.630 119.800 -0.313 0.000 2.167 105 Q HA -0.104 4.603 4.340 0.611 0.000 0.202 105 Q C 2.141 178.013 176.000 -0.213 0.000 0.970 105 Q CA 1.406 57.045 55.803 -0.273 0.000 0.855 105 Q CB -0.487 28.078 28.738 -0.290 0.000 0.911 105 Q HN 0.441 nan 8.270 nan 0.000 0.438 106 T N 0.935 115.357 114.554 -0.220 0.000 2.770 106 T HA -0.081 4.636 4.350 0.611 0.000 0.263 106 T C 1.454 176.121 174.700 -0.055 0.000 1.039 106 T CA 0.716 62.737 62.100 -0.132 0.000 1.142 106 T CB -0.373 68.460 68.868 -0.058 0.000 0.868 106 T HN 0.211 nan 8.240 nan 0.000 0.435 107 F N 2.394 122.232 119.950 -0.187 0.000 2.120 107 F HA -0.133 4.761 4.527 0.611 0.000 0.300 107 F C 2.387 178.106 175.800 -0.136 0.000 1.095 107 F CA 1.067 58.976 58.000 -0.151 0.000 1.249 107 F CB -0.597 38.301 39.000 -0.169 0.000 0.995 107 F HN 0.147 nan 8.300 nan 0.000 0.480 108 A N -0.365 122.392 122.820 -0.105 0.000 1.933 108 A HA -0.225 4.462 4.320 0.611 0.000 0.218 108 A C 2.106 179.573 177.584 -0.195 0.000 1.175 108 A CA 1.773 53.710 52.037 -0.167 0.000 0.628 108 A CB -0.734 18.204 19.000 -0.103 0.000 0.814 108 A HN 0.607 nan 8.150 nan 0.000 0.444 109 Q N -0.556 119.144 119.800 -0.166 0.000 2.230 109 Q HA 0.058 4.764 4.340 0.611 0.000 0.202 109 Q C 1.918 177.825 176.000 -0.155 0.000 0.963 109 Q CA 0.908 56.628 55.803 -0.139 0.000 0.866 109 Q CB -0.233 28.436 28.738 -0.116 0.000 0.931 109 Q HN 0.667 nan 8.270 nan 0.000 0.452 110 L N 0.328 121.429 121.223 -0.203 0.000 2.141 110 L HA -0.088 4.619 4.340 0.611 0.000 0.209 110 L C 0.872 177.592 176.870 -0.250 0.000 1.094 110 L CA 0.055 54.769 54.840 -0.210 0.000 0.763 110 L CB -0.175 41.743 42.059 -0.234 0.000 0.908 110 L HN 0.230 nan 8.230 nan 0.000 0.437 111 L N 1.607 122.624 121.223 -0.343 0.000 2.361 111 L HA 0.177 4.884 4.340 0.611 0.000 0.278 111 L C -0.383 176.373 176.870 -0.191 0.000 1.113 111 L CA 0.720 55.367 54.840 -0.321 0.000 0.849 111 L CB -0.070 41.736 42.059 -0.422 0.000 1.155 111 L HN -0.040 nan 8.230 nan 0.000 0.452 112 K N 4.204 124.517 120.400 -0.145 0.000 2.535 112 K HA 0.263 4.950 4.320 0.611 0.000 0.250 112 K C -0.833 175.720 176.600 -0.079 0.000 0.948 112 K CA -0.689 55.538 56.287 -0.098 0.000 0.796 112 K CB 1.777 34.229 32.500 -0.081 0.000 1.216 112 K HN 0.539 nan 8.250 nan 0.000 0.432 113 D N 1.368 121.730 120.400 -0.064 0.000 2.751 113 D HA -0.186 4.821 4.640 0.611 0.000 0.233 113 D C 0.797 177.068 176.300 -0.047 0.000 1.149 113 D CA 2.080 56.051 54.000 -0.048 0.000 0.682 113 D CB -1.144 39.633 40.800 -0.039 0.000 1.068 113 D HN 1.063 nan 8.370 nan 0.000 0.429 114 G N -1.037 107.728 108.800 -0.059 0.000 2.143 114 G HA2 -0.361 3.965 3.960 0.611 0.000 0.248 114 G HA3 -0.361 3.965 3.960 0.611 0.000 0.248 114 G C 0.211 175.076 174.900 -0.058 0.000 0.991 114 G CA 0.722 45.791 45.100 -0.053 0.000 0.689 114 G HN 0.554 nan 8.290 nan 0.000 0.522 115 K N -1.004 119.350 120.400 -0.076 0.000 2.477 115 K HA 0.822 5.509 4.320 0.611 0.000 0.255 115 K C -0.524 176.013 176.600 -0.105 0.000 0.952 115 K CA -0.896 55.348 56.287 -0.072 0.000 0.826 115 K CB 2.201 34.671 32.500 -0.050 0.000 1.331 115 K HN 0.093 nan 8.250 nan 0.000 0.437 116 L N 2.238 123.408 121.223 -0.089 0.000 2.388 116 L HA 0.559 5.266 4.340 0.611 0.000 0.264 116 L C -2.455 174.377 176.870 -0.064 0.000 0.998 116 L CA -2.178 52.596 54.840 -0.109 0.000 0.817 116 L CB 2.388 44.379 42.059 -0.113 0.000 1.338 116 L HN 0.445 nan 8.230 nan 0.000 0.414 117 P HA 0.099 nan 4.420 nan 0.000 0.282 117 P C -1.066 176.222 177.300 -0.020 0.000 1.249 117 P CA -0.488 62.591 63.100 -0.035 0.000 0.806 117 P CB 0.858 32.536 31.700 -0.036 0.000 0.984 118 E N 1.653 121.849 120.200 -0.008 0.000 2.328 118 E HA 0.293 5.010 4.350 0.611 0.000 0.265 118 E C -0.419 176.183 176.600 0.003 0.000 1.057 118 E CA -0.357 56.044 56.400 0.003 0.000 0.916 118 E CB -0.033 29.672 29.700 0.009 0.000 0.993 118 E HN 0.305 nan 8.360 nan 0.000 0.446 119 V N 0.973 120.887 119.914 0.001 0.000 3.147 119 V HA 0.629 5.116 4.120 0.611 0.000 0.306 119 V C -0.979 175.112 176.094 -0.006 0.000 1.209 119 V CA -1.102 61.199 62.300 0.002 0.000 1.023 119 V CB 1.975 33.796 31.823 -0.003 0.000 1.059 119 V HN 0.705 nan 8.190 nan 0.000 0.435 120 E N 1.242 121.449 120.200 0.011 0.000 2.263 120 E HA 0.770 5.486 4.350 0.611 0.000 0.268 120 E C -1.696 174.927 176.600 0.038 0.000 0.884 120 E CA -0.538 55.874 56.400 0.019 0.000 0.766 120 E CB 1.984 31.743 29.700 0.098 0.000 1.196 120 E HN 0.812 nan 8.360 nan 0.000 0.416 121 I N 3.813 124.391 120.570 0.012 0.000 2.498 121 I HA 0.410 4.947 4.170 0.611 0.000 0.290 121 I C -0.698 175.464 176.117 0.074 0.000 1.032 121 I CA -0.839 60.484 61.300 0.038 0.000 1.073 121 I CB 1.990 40.028 38.000 0.062 0.000 1.251 121 I HN 0.289 nan 8.210 nan 0.000 0.426 122 K N 4.293 124.720 120.400 0.044 0.000 2.463 122 K HA 0.548 5.234 4.320 0.611 0.000 0.255 122 K C -1.527 174.998 176.600 -0.124 0.000 0.942 122 K CA -0.737 55.574 56.287 0.039 0.000 0.814 122 K CB 2.196 34.779 32.500 0.139 0.000 1.122 122 K HN 0.402 nan 8.250 nan 0.000 0.425 123 D N 1.896 122.107 120.400 -0.314 0.000 2.661 123 D HA 0.506 5.512 4.640 0.611 0.000 0.228 123 D C -1.734 174.466 176.300 -0.167 0.000 1.210 123 D CA -0.245 53.515 54.000 -0.400 0.000 0.826 123 D CB 1.319 41.744 40.800 -0.625 0.000 1.542 123 D HN 0.405 nan 8.370 nan 0.000 0.447 124 Y N -1.639 118.573 120.300 -0.147 0.000 2.717 124 Y HA 0.527 5.443 4.550 0.611 0.000 0.345 124 Y C -3.124 172.037 175.900 -1.231 0.000 1.187 124 Y CA -1.804 56.047 58.100 -0.414 0.000 1.128 124 Y CB 0.552 38.797 38.460 -0.358 0.000 1.360 124 Y HN 0.064 nan 8.280 nan 0.000 0.467 125 P HA 0.279 nan 4.420 nan 0.000 0.282 125 P C -0.198 176.691 177.300 -0.685 0.000 1.249 125 P CA -0.253 61.880 63.100 -1.612 0.000 0.806 125 P CB 2.120 33.198 31.700 -1.036 0.000 0.984 126 S N 0.322 115.666 115.700 -0.594 0.000 2.470 126 S HA 0.079 4.916 4.470 0.611 0.000 0.225 126 S C 0.864 175.313 174.600 -0.250 0.000 1.006 126 S CA 0.291 58.293 58.200 -0.330 0.000 0.934 126 S CB 0.043 63.051 63.200 -0.321 0.000 0.778 126 S HN 0.320 nan 8.310 nan 0.000 0.517 127 V N 1.882 121.635 119.914 -0.268 0.000 2.495 127 V HA 0.409 4.895 4.120 0.611 0.000 0.298 127 V C 0.863 176.845 176.094 -0.188 0.000 1.031 127 V CA -0.797 61.389 62.300 -0.190 0.000 0.871 127 V CB 1.933 33.659 31.823 -0.161 0.000 0.988 127 V HN 0.070 nan 8.190 nan 0.000 0.432 128 R N 3.785 124.155 120.500 -0.217 0.000 2.062 128 R HA -0.000 4.706 4.340 0.611 0.000 0.229 128 R C -0.162 175.860 176.300 -0.464 0.000 1.128 128 R CA 1.576 57.451 56.100 -0.375 0.000 0.960 128 R CB -0.102 29.896 30.300 -0.503 0.000 0.855 128 R HN 0.570 nan 8.270 nan 0.000 0.432 129 Y N 0.476 120.762 120.300 -0.023 0.000 2.335 129 Y HA 0.529 5.449 4.550 0.616 0.000 0.338 129 Y C -0.458 175.418 175.900 -0.040 0.000 0.977 129 Y CA -0.912 57.180 58.100 -0.013 0.000 1.114 129 Y CB 1.588 40.023 38.460 -0.042 0.000 1.182 129 Y HN -0.081 nan 8.280 nan 0.000 0.463 130 R N 1.840 122.462 120.500 0.204 0.000 2.574 130 R HA 0.795 5.502 4.340 0.611 0.000 0.288 130 R C -0.158 176.219 176.300 0.128 0.000 1.004 130 R CA -0.761 55.432 56.100 0.155 0.000 0.895 130 R CB 2.253 32.636 30.300 0.139 0.000 1.191 130 R HN 0.899 nan 8.270 nan 0.000 0.444 131 G N 0.746 109.598 108.800 0.087 0.000 2.564 131 G HA2 0.252 4.578 3.960 0.611 0.000 0.139 131 G HA3 0.252 4.578 3.960 0.611 0.000 0.139 131 G C -1.777 173.077 174.900 -0.076 0.000 1.147 131 G CA -0.468 44.595 45.100 -0.062 0.000 1.031 131 G HN 0.332 nan 8.290 nan 0.000 0.482 132 V N 0.171 119.991 119.914 -0.157 0.000 2.709 132 V HA 0.682 5.169 4.120 0.611 0.000 0.308 132 V C -0.557 175.428 176.094 -0.181 0.000 1.062 132 V CA -0.719 61.530 62.300 -0.085 0.000 0.901 132 V CB 1.604 33.461 31.823 0.057 0.000 1.003 132 V HN 1.171 nan 8.190 nan 0.000 0.425 133 V N 4.397 124.091 119.914 -0.366 0.000 2.328 133 V HA 0.443 4.929 4.120 0.611 0.000 0.278 133 V C 0.324 176.050 176.094 -0.613 0.000 1.021 133 V CA -0.252 61.678 62.300 -0.616 0.000 0.838 133 V CB 1.305 32.498 31.823 -1.050 0.000 0.999 133 V HN 1.030 nan 8.190 nan 0.000 0.447 134 E N 4.956 124.748 120.200 -0.681 0.000 1.881 134 E HA 0.317 5.034 4.350 0.611 0.000 0.264 134 E C 0.825 176.823 176.600 -1.003 0.000 1.243 134 E CA 0.538 56.391 56.400 -0.913 0.000 0.965 134 E CB 0.235 29.357 29.700 -0.963 0.000 1.055 134 E HN 0.937 nan 8.360 nan 0.000 0.412 135 G N 4.355 112.661 108.800 -0.823 0.000 3.651 135 G HA2 0.071 4.397 3.960 0.611 0.000 0.267 135 G HA3 0.071 4.397 3.960 0.611 0.000 0.267 135 G C -0.122 174.538 174.900 -0.400 0.000 1.009 135 G CA -0.391 44.386 45.100 -0.537 0.000 0.866 135 G HN 0.465 nan 8.290 nan 0.000 0.488 136 F N -0.075 119.666 119.950 -0.349 0.000 2.378 136 F HA 0.773 5.677 4.527 0.627 0.000 0.319 136 F C -0.223 175.348 175.800 -0.382 0.000 1.155 136 F CA -2.553 55.277 58.000 -0.283 0.000 1.157 136 F CB 0.255 39.131 39.000 -0.207 0.000 1.252 136 F HN -0.033 nan 8.300 nan 0.000 0.550 137 Y N 0.721 121.120 120.300 0.165 0.000 2.301 137 Y HA 0.561 5.481 4.550 0.616 0.000 0.325 137 Y C 0.900 176.930 175.900 0.217 0.000 1.203 137 Y CA 0.334 58.491 58.100 0.095 0.000 1.255 137 Y CB 0.952 39.398 38.460 -0.024 0.000 1.232 137 Y HN 1.107 nan 8.280 nan 0.000 0.501 138 G N 0.294 109.285 108.800 0.318 0.000 2.373 138 G HA2 -0.120 4.207 3.960 0.611 0.000 0.634 138 G HA3 -0.120 4.207 3.960 0.611 0.000 0.634 138 G C -1.014 174.040 174.900 0.258 0.000 1.267 138 G CA -1.123 44.133 45.100 0.260 0.000 1.008 138 G HN 0.528 nan 8.290 nan 0.000 0.497 139 T N 3.595 118.277 114.554 0.214 0.000 2.793 139 T HA 0.435 5.152 4.350 0.611 0.000 0.289 139 T C -1.846 173.035 174.700 0.301 0.000 0.956 139 T CA 0.319 62.546 62.100 0.212 0.000 1.177 139 T CB 0.693 69.664 68.868 0.172 0.000 0.897 139 T HN 0.464 nan 8.240 nan 0.000 0.533 140 P HA 0.063 nan 4.420 nan 0.000 0.270 140 P C -0.046 177.465 177.300 0.352 0.000 1.223 140 P CA -0.639 62.551 63.100 0.150 0.000 0.785 140 P CB 0.399 32.120 31.700 0.036 0.000 0.923 141 W N 1.325 122.754 121.300 0.216 0.000 2.293 141 W HA 0.048 5.082 4.660 0.622 0.000 0.342 141 W C 1.038 177.651 176.519 0.156 0.000 1.274 141 W CA -0.177 57.279 57.345 0.184 0.000 1.290 141 W CB -0.907 28.662 29.460 0.181 0.000 1.176 141 W HN 0.330 nan 8.180 nan 0.000 0.570 142 S N 1.347 117.243 115.700 0.327 0.000 2.593 142 S HA -0.045 4.791 4.470 0.611 0.000 0.269 142 S C 1.097 175.840 174.600 0.238 0.000 1.334 142 S CA 0.111 58.455 58.200 0.239 0.000 1.015 142 S CB 0.918 64.207 63.200 0.148 0.000 0.912 142 S HN 0.562 nan 8.310 nan 0.000 0.541 143 H N 1.358 120.508 119.070 0.134 0.000 2.319 143 H HA -0.108 4.813 4.556 0.609 0.000 0.297 143 H C 2.073 177.428 175.328 0.045 0.000 1.097 143 H CA 2.636 58.746 56.048 0.103 0.000 1.285 143 H CB -0.187 29.617 29.762 0.070 0.000 1.368 143 H HN 0.619 nan 8.280 nan 0.000 0.495 144 Q N -0.019 119.792 119.800 0.018 0.000 2.084 144 Q HA -0.093 4.614 4.340 0.611 0.000 0.202 144 Q C 2.588 178.499 176.000 -0.149 0.000 0.978 144 Q CA 1.338 57.088 55.803 -0.088 0.000 0.844 144 Q CB -0.769 27.953 28.738 -0.026 0.000 0.898 144 Q HN 0.628 nan 8.270 nan 0.000 0.426 145 A N 1.092 123.837 122.820 -0.124 0.000 1.902 145 A HA -0.196 4.491 4.320 0.611 0.000 0.217 145 A C 2.176 179.579 177.584 -0.301 0.000 1.181 145 A CA 1.456 53.343 52.037 -0.251 0.000 0.623 145 A CB -0.444 18.372 19.000 -0.307 0.000 0.818 145 A HN 0.275 nan 8.150 nan 0.000 0.443 146 R N -0.646 119.769 120.500 -0.141 0.000 2.096 146 R HA -0.003 4.704 4.340 0.611 0.000 0.235 146 R C 1.999 178.136 176.300 -0.272 0.000 1.127 146 R CA 1.270 57.297 56.100 -0.122 0.000 0.968 146 R CB -0.455 29.909 30.300 0.105 0.000 0.861 146 R HN 0.507 nan 8.270 nan 0.000 0.440 147 L N -0.257 120.789 121.223 -0.296 0.000 2.093 147 L HA -0.164 4.542 4.340 0.611 0.000 0.208 147 L C 2.595 179.312 176.870 -0.255 0.000 1.085 147 L CA 1.143 55.812 54.840 -0.286 0.000 0.755 147 L CB -0.379 41.497 42.059 -0.306 0.000 0.904 147 L HN 0.200 nan 8.230 nan 0.000 0.435 148 S N -1.094 114.447 115.700 -0.266 0.000 2.387 148 S HA -0.162 4.675 4.470 0.611 0.000 0.226 148 S C 2.010 176.416 174.600 -0.324 0.000 1.026 148 S CA 0.806 58.854 58.200 -0.253 0.000 0.972 148 S CB -0.005 63.043 63.200 -0.253 0.000 0.814 148 S HN 0.352 nan 8.310 nan 0.000 0.477 149 Q N 1.009 120.526 119.800 -0.471 0.000 2.045 149 Q HA -0.116 4.590 4.340 0.611 0.000 0.206 149 Q C 2.314 177.700 176.000 -1.024 0.000 0.991 149 Q CA 1.566 56.938 55.803 -0.718 0.000 0.851 149 Q CB -0.813 27.498 28.738 -0.711 0.000 0.911 149 Q HN 0.559 nan 8.270 nan 0.000 0.418 150 L N 0.568 121.360 121.223 -0.718 0.000 2.083 150 L HA -0.212 4.495 4.340 0.611 0.000 0.209 150 L C 2.366 179.117 176.870 -0.198 0.000 1.083 150 L CA 1.359 55.917 54.840 -0.470 0.000 0.752 150 L CB -0.385 41.538 42.059 -0.226 0.000 0.899 150 L HN 0.193 nan 8.230 nan 0.000 0.433 151 K N -0.787 119.527 120.400 -0.144 0.000 2.155 151 K HA -0.145 4.541 4.320 0.611 0.000 0.203 151 K C 2.045 178.686 176.600 0.068 0.000 1.052 151 K CA 1.132 57.412 56.287 -0.013 0.000 0.948 151 K CB -0.272 32.219 32.500 -0.016 0.000 0.728 151 K HN 0.057 nan 8.250 nan 0.000 0.448 152 F N 1.010 120.876 119.950 -0.139 0.000 2.186 152 F HA -0.199 4.694 4.527 0.610 0.000 0.299 152 F C 1.773 177.656 175.800 0.138 0.000 1.090 152 F CA 1.289 59.274 58.000 -0.025 0.000 1.307 152 F CB -0.075 38.887 39.000 -0.063 0.000 1.019 152 F HN -0.056 nan 8.300 nan 0.000 0.489 153 Y N 0.275 120.676 120.300 0.167 0.000 2.114 153 Y HA -0.042 4.873 4.550 0.608 0.000 0.284 153 Y C 2.801 178.748 175.900 0.079 0.000 1.143 153 Y CA 0.620 58.783 58.100 0.106 0.000 1.135 153 Y CB -1.698 36.859 38.460 0.161 0.000 0.980 153 Y HN 0.077 nan 8.280 nan 0.000 0.499 154 G N 0.131 109.106 108.800 0.293 0.000 2.476 154 G HA2 -0.303 4.024 3.960 0.611 0.000 0.218 154 G HA3 -0.303 4.024 3.960 0.611 0.000 0.218 154 G C 1.799 176.836 174.900 0.228 0.000 1.164 154 G CA 1.217 46.535 45.100 0.362 0.000 0.768 154 G HN 0.339 nan 8.290 nan 0.000 0.560 155 K N 0.153 120.581 120.400 0.047 0.000 2.103 155 K HA -0.081 4.605 4.320 0.611 0.000 0.207 155 K C 1.469 177.924 176.600 -0.242 0.000 1.048 155 K CA 1.379 57.598 56.287 -0.112 0.000 0.930 155 K CB -0.114 32.299 32.500 -0.146 0.000 0.716 155 K HN 0.306 nan 8.250 nan 0.000 0.444 156 N N 0.239 118.771 118.700 -0.280 0.000 2.251 156 N HA 0.069 5.176 4.740 0.611 0.000 0.217 156 N C -0.957 174.329 175.510 -0.372 0.000 1.124 156 N CA -0.036 52.775 53.050 -0.398 0.000 0.843 156 N CB 0.613 38.805 38.487 -0.492 0.000 1.024 156 N HN 0.012 nan 8.380 nan 0.000 0.501 157 K N -0.272 119.929 120.400 -0.332 0.000 3.069 157 K HA -0.225 4.462 4.320 0.611 0.000 0.267 157 K C -0.639 175.881 176.600 -0.134 0.000 1.082 157 K CA 0.601 56.536 56.287 -0.587 0.000 0.782 157 K CB -1.669 30.020 32.500 -1.353 0.000 1.230 157 K HN 0.387 nan 8.250 nan 0.000 0.488 158 M N 1.811 121.443 119.600 0.052 0.000 2.120 158 M HA 0.054 4.900 4.480 0.611 0.000 0.354 158 M C 1.205 177.660 176.300 0.258 0.000 1.287 158 M CA -0.134 55.243 55.300 0.128 0.000 1.103 158 M CB 0.567 33.178 32.600 0.018 0.000 1.623 158 M HN 0.177 nan 8.290 nan 0.000 0.471 159 N N 0.565 119.441 118.700 0.293 0.000 2.236 159 N HA 0.059 5.166 4.740 0.611 0.000 0.196 159 N C -0.761 174.922 175.510 0.288 0.000 1.114 159 N CA -0.143 53.113 53.050 0.344 0.000 0.859 159 N CB 0.532 39.261 38.487 0.403 0.000 0.982 159 N HN 0.372 nan 8.380 nan 0.000 0.493 160 T N 0.597 115.285 114.554 0.224 0.000 2.937 160 T HA 0.214 4.931 4.350 0.611 0.000 0.297 160 T C -2.102 172.675 174.700 0.129 0.000 0.991 160 T CA -0.492 61.718 62.100 0.183 0.000 0.990 160 T CB 1.178 70.167 68.868 0.201 0.000 0.991 160 T HN 0.183 nan 8.240 nan 0.000 0.440 161 Y N 4.605 124.904 120.300 -0.002 0.000 2.338 161 Y HA 0.639 5.559 4.550 0.617 0.000 0.328 161 Y C -1.154 174.609 175.900 -0.228 0.000 0.965 161 Y CA -1.475 56.590 58.100 -0.060 0.000 1.208 161 Y CB 0.544 39.082 38.460 0.131 0.000 1.132 161 Y HN 0.587 nan 8.280 nan 0.000 0.469 162 I N 7.681 127.864 120.570 -0.644 0.000 2.304 162 I HA 0.153 4.690 4.170 0.611 0.000 0.291 162 I C -1.004 174.478 176.117 -1.058 0.000 1.018 162 I CA -0.870 60.005 61.300 -0.710 0.000 1.260 162 I CB 0.768 38.527 38.000 -0.401 0.000 1.390 162 I HN 0.645 nan 8.210 nan 0.000 0.475 163 Y N 5.931 125.520 120.300 -1.185 0.000 2.404 163 Y HA 0.583 5.483 4.550 0.584 0.000 0.344 163 Y C 0.519 175.874 175.900 -0.908 0.000 0.970 163 Y CA -0.369 57.106 58.100 -1.042 0.000 1.180 163 Y CB 1.145 39.191 38.460 -0.691 0.000 1.138 163 Y HN 0.607 nan 8.280 nan 0.000 0.510 164 G N 7.445 115.529 108.800 -1.194 0.000 4.677 164 G HA2 0.145 4.472 3.960 0.611 0.000 0.225 164 G HA3 0.145 4.472 3.960 0.611 0.000 0.225 164 G C -3.360 170.747 174.900 -1.320 0.000 0.876 164 G CA -0.919 43.296 45.100 -1.476 0.000 0.652 164 G HN 0.429 nan 8.290 nan 0.000 0.481 165 P HA 0.127 nan 4.420 nan 0.000 0.271 165 P C 0.879 177.822 177.300 -0.595 0.000 1.233 165 P CA -0.094 62.417 63.100 -0.981 0.000 0.764 165 P CB 1.704 32.901 31.700 -0.838 0.000 0.825 166 K N 2.140 122.192 120.400 -0.579 0.000 2.160 166 K HA -0.143 4.544 4.320 0.611 0.000 0.206 166 K C 0.551 177.064 176.600 -0.146 0.000 1.047 166 K CA 1.501 57.529 56.287 -0.431 0.000 0.930 166 K CB -0.260 31.688 32.500 -0.919 0.000 0.720 166 K HN 0.493 nan 8.250 nan 0.000 0.450 167 D N 1.011 121.346 120.400 -0.108 0.000 2.328 167 D HA -0.045 4.962 4.640 0.611 0.000 0.221 167 D C -0.047 176.292 176.300 0.065 0.000 1.072 167 D CA 0.155 54.172 54.000 0.028 0.000 0.850 167 D CB -0.074 40.775 40.800 0.081 0.000 0.922 167 D HN 0.105 nan 8.370 nan 0.000 0.516 168 D N 1.643 122.083 120.400 0.068 0.000 2.352 168 D HA 0.029 5.036 4.640 0.611 0.000 0.245 168 D C -1.399 175.025 176.300 0.206 0.000 1.224 168 D CA -1.951 52.173 54.000 0.206 0.000 0.879 168 D CB 1.596 42.580 40.800 0.307 0.000 1.057 168 D HN -0.028 nan 8.370 nan 0.000 0.491 169 P HA -0.140 nan 4.420 nan 0.000 0.226 169 P C 0.618 177.787 177.300 -0.217 0.000 1.153 169 P CA 0.836 63.873 63.100 -0.105 0.000 0.777 169 P CB 0.001 31.537 31.700 -0.272 0.000 0.794 170 Y N -1.550 118.804 120.300 0.090 0.000 2.511 170 Y HA -0.007 4.909 4.550 0.610 0.000 0.279 170 Y C 2.682 178.758 175.900 0.293 0.000 1.157 170 Y CA 0.675 58.741 58.100 -0.057 0.000 1.300 170 Y CB -0.930 37.056 38.460 -0.791 0.000 1.052 170 Y HN 0.149 nan 8.280 nan 0.000 0.529 171 H N -1.671 117.644 119.070 0.409 0.000 2.418 171 H HA 0.194 5.193 4.556 0.738 0.000 0.300 171 H C 1.423 176.860 175.328 0.182 0.000 1.041 171 H CA 0.919 57.148 56.048 0.301 0.000 1.364 171 H CB 0.388 30.239 29.762 0.149 0.000 1.439 171 H HN 0.068 nan 8.280 nan 0.000 0.540 172 S N -0.996 114.741 115.700 0.062 0.000 2.993 172 S HA 0.715 5.552 4.470 0.611 0.000 0.281 172 S C -0.682 174.060 174.600 0.237 0.000 1.033 172 S CA -0.400 57.837 58.200 0.062 0.000 0.950 172 S CB 0.325 63.585 63.200 0.100 0.000 1.349 172 S HN 0.566 nan 8.310 nan 0.000 0.652 173 A N 2.094 125.053 122.820 0.231 0.000 2.511 173 A HA 0.445 5.132 4.320 0.611 0.000 0.242 173 A C -1.957 175.676 177.584 0.081 0.000 1.069 173 A CA -0.732 51.416 52.037 0.185 0.000 0.763 173 A CB -0.210 18.883 19.000 0.155 0.000 1.001 173 A HN 0.649 nan 8.150 nan 0.000 0.498 174 P HA 0.122 nan 4.420 nan 0.000 0.275 174 P C -0.043 177.172 177.300 -0.141 0.000 1.310 174 P CA 0.228 63.314 63.100 -0.024 0.000 0.904 174 P CB 0.487 32.152 31.700 -0.057 0.000 1.381 175 N N 0.230 118.831 118.700 -0.166 0.000 2.275 175 N HA 0.050 5.156 4.740 0.611 0.000 0.236 175 N C 1.299 176.732 175.510 -0.128 0.000 1.154 175 N CA -0.358 52.534 53.050 -0.263 0.000 0.866 175 N CB -0.493 37.719 38.487 -0.459 0.000 1.093 175 N HN 0.329 nan 8.380 nan 0.000 0.515 176 W N 0.731 122.013 121.300 -0.030 0.000 2.341 176 W HA -0.125 4.489 4.660 -0.077 0.000 0.283 176 W C 0.782 177.351 176.519 0.083 0.000 1.215 176 W CA 0.239 57.620 57.345 0.060 0.000 1.211 176 W CB -0.700 28.757 29.460 -0.005 0.000 1.131 176 W HN 0.043 nan 8.180 nan 0.000 0.552 177 R N 0.646 120.820 120.500 -0.544 0.000 2.235 177 R HA 0.108 4.814 4.340 0.611 0.000 0.213 177 R C 0.862 177.074 176.300 -0.146 0.000 1.059 177 R CA 0.539 56.342 56.100 -0.495 0.000 0.997 177 R CB -0.365 29.452 30.300 -0.804 0.000 0.884 177 R HN 0.153 nan 8.270 nan 0.000 0.462 178 L N 1.332 122.522 121.223 -0.055 0.000 2.325 178 L HA 0.366 5.073 4.340 0.611 0.000 0.279 178 L C -2.302 174.603 176.870 0.058 0.000 1.054 178 L CA -2.488 52.372 54.840 0.032 0.000 0.804 178 L CB 1.321 43.443 42.059 0.105 0.000 1.200 178 L HN -0.299 nan 8.230 nan 0.000 0.436 179 P HA 0.123 nan 4.420 nan 0.000 0.280 179 P C -1.065 176.107 177.300 -0.214 0.000 1.244 179 P CA -0.368 62.694 63.100 -0.064 0.000 0.784 179 P CB 0.314 31.998 31.700 -0.027 0.000 0.913 180 Y N 3.521 123.632 120.300 -0.315 0.000 2.903 180 Y HA -0.039 4.901 4.550 0.650 0.000 0.338 180 Y C -1.211 174.430 175.900 -0.431 0.000 1.265 180 Y CA -0.451 57.297 58.100 -0.585 0.000 1.532 180 Y CB -1.083 37.150 38.460 -0.378 0.000 1.293 180 Y HN 0.421 nan 8.280 nan 0.000 0.609 181 P HA -0.040 nan 4.420 nan 0.000 0.271 181 P C 0.220 177.475 177.300 -0.074 0.000 1.244 181 P CA -0.087 62.931 63.100 -0.137 0.000 0.793 181 P CB 0.759 32.407 31.700 -0.086 0.000 0.984 182 D N 0.325 120.694 120.400 -0.052 0.000 2.116 182 D HA -0.207 4.800 4.640 0.611 0.000 0.193 182 D C 1.685 177.947 176.300 -0.063 0.000 0.998 182 D CA 1.557 55.526 54.000 -0.052 0.000 0.836 182 D CB -0.286 40.491 40.800 -0.038 0.000 0.951 182 D HN 0.491 nan 8.370 nan 0.000 0.449 183 K N 0.732 121.102 120.400 -0.050 0.000 2.009 183 K HA -0.214 4.473 4.320 0.611 0.000 0.210 183 K C 1.892 178.437 176.600 -0.091 0.000 1.049 183 K CA 1.453 57.703 56.287 -0.061 0.000 0.929 183 K CB 0.037 32.519 32.500 -0.031 0.000 0.714 183 K HN -0.093 nan 8.250 nan 0.000 0.440 184 E N 0.414 120.578 120.200 -0.060 0.000 2.077 184 E HA -0.121 4.595 4.350 0.611 0.000 0.193 184 E C 1.822 178.301 176.600 -0.202 0.000 0.989 184 E CA 1.368 57.720 56.400 -0.080 0.000 0.800 184 E CB -0.267 29.478 29.700 0.075 0.000 0.746 184 E HN 0.470 nan 8.360 nan 0.000 0.452 185 A N 1.042 123.765 122.820 -0.161 0.000 1.877 185 A HA -0.128 4.559 4.320 0.611 0.000 0.216 185 A C 2.396 179.852 177.584 -0.215 0.000 1.186 185 A CA 1.998 53.910 52.037 -0.209 0.000 0.620 185 A CB -0.993 17.934 19.000 -0.121 0.000 0.822 185 A HN 0.293 nan 8.150 nan 0.000 0.443 186 A N -0.793 121.930 122.820 -0.162 0.000 1.908 186 A HA -0.249 4.438 4.320 0.611 0.000 0.218 186 A C 2.143 179.623 177.584 -0.174 0.000 1.181 186 A CA 1.821 53.770 52.037 -0.147 0.000 0.627 186 A CB -0.583 18.348 19.000 -0.115 0.000 0.818 186 A HN 0.685 nan 8.150 nan 0.000 0.445 187 Q N -0.660 119.000 119.800 -0.233 0.000 2.046 187 Q HA -0.057 4.649 4.340 0.611 0.000 0.200 187 Q C 2.110 178.041 176.000 -0.115 0.000 0.975 187 Q CA 1.351 56.968 55.803 -0.310 0.000 0.836 187 Q CB -0.315 28.085 28.738 -0.563 0.000 0.896 187 Q HN 0.666 nan 8.270 nan 0.000 0.428 188 L N 0.666 121.745 121.223 -0.240 0.000 2.081 188 L HA -0.284 4.423 4.340 0.611 0.000 0.212 188 L C 2.650 179.283 176.870 -0.395 0.000 1.080 188 L CA 1.446 56.067 54.840 -0.365 0.000 0.754 188 L CB -0.378 41.311 42.059 -0.616 0.000 0.893 188 L HN 0.327 nan 8.230 nan 0.000 0.433 189 Q N -0.067 119.551 119.800 -0.302 0.000 2.084 189 Q HA -0.281 4.426 4.340 0.611 0.000 0.202 189 Q C 2.187 178.083 176.000 -0.174 0.000 0.978 189 Q CA 1.898 57.550 55.803 -0.251 0.000 0.844 189 Q CB -0.011 28.614 28.738 -0.188 0.000 0.898 189 Q HN 0.494 nan 8.270 nan 0.000 0.426 190 E N -0.015 120.129 120.200 -0.093 0.000 2.110 190 E HA -0.194 4.523 4.350 0.611 0.000 0.193 190 E C 2.018 178.603 176.600 -0.026 0.000 0.988 190 E CA 0.893 57.280 56.400 -0.021 0.000 0.804 190 E CB -0.084 29.663 29.700 0.078 0.000 0.745 190 E HN 0.421 nan 8.360 nan 0.000 0.458 191 L N 0.360 121.576 121.223 -0.013 0.000 2.079 191 L HA -0.187 4.520 4.340 0.611 0.000 0.210 191 L C 2.539 179.370 176.870 -0.066 0.000 1.081 191 L CA 0.804 55.643 54.840 -0.002 0.000 0.752 191 L CB -0.415 41.732 42.059 0.148 0.000 0.896 191 L HN 0.130 nan 8.230 nan 0.000 0.433 192 V N 0.074 119.817 119.914 -0.286 0.000 2.358 192 V HA -0.260 4.226 4.120 0.611 0.000 0.246 192 V C 2.777 178.799 176.094 -0.121 0.000 1.047 192 V CA 1.730 63.868 62.300 -0.271 0.000 1.035 192 V CB -0.799 30.771 31.823 -0.422 0.000 0.658 192 V HN 0.471 nan 8.190 nan 0.000 0.452 193 A N -0.229 122.521 122.820 -0.117 0.000 1.908 193 A HA -0.173 4.513 4.320 0.611 0.000 0.218 193 A C 2.382 179.919 177.584 -0.078 0.000 1.181 193 A CA 2.229 54.216 52.037 -0.083 0.000 0.627 193 A CB -0.670 18.288 19.000 -0.069 0.000 0.818 193 A HN 0.344 nan 8.150 nan 0.000 0.445 194 V N -0.325 119.550 119.914 -0.066 0.000 2.379 194 V HA -0.176 4.311 4.120 0.611 0.000 0.245 194 V C 3.044 179.098 176.094 -0.067 0.000 1.044 194 V CA 1.673 63.930 62.300 -0.071 0.000 1.036 194 V CB -1.202 30.578 31.823 -0.071 0.000 0.664 194 V HN 0.622 nan 8.190 nan 0.000 0.453 195 A N 0.760 123.578 122.820 -0.003 0.000 1.892 195 A HA -0.280 4.407 4.320 0.611 0.000 0.218 195 A C 2.069 179.634 177.584 -0.032 0.000 1.188 195 A CA 2.357 54.428 52.037 0.057 0.000 0.631 195 A CB -0.740 18.391 19.000 0.218 0.000 0.822 195 A HN 0.595 nan 8.150 nan 0.000 0.447 196 N N -0.016 118.640 118.700 -0.072 0.000 2.084 196 N HA -0.138 4.968 4.740 0.611 0.000 0.190 196 N C 1.604 176.864 175.510 -0.417 0.000 1.030 196 N CA 1.588 54.564 53.050 -0.124 0.000 0.849 196 N CB -0.572 37.883 38.487 -0.054 0.000 1.012 196 N HN 0.669 nan 8.380 nan 0.000 0.423 197 E N 0.290 120.183 120.200 -0.511 0.000 2.209 197 E HA -0.070 4.646 4.350 0.611 0.000 0.196 197 E C 0.584 176.745 176.600 -0.732 0.000 0.993 197 E CA 0.678 56.565 56.400 -0.855 0.000 0.819 197 E CB -0.050 29.447 29.700 -0.338 0.000 0.745 197 E HN 0.388 nan 8.360 nan 0.000 0.477 198 N N 0.369 118.812 118.700 -0.429 0.000 2.230 198 N HA -0.022 5.084 4.740 0.611 0.000 0.202 198 N C -0.571 174.737 175.510 -0.336 0.000 1.119 198 N CA 0.194 53.082 53.050 -0.271 0.000 0.851 198 N CB 0.857 39.336 38.487 -0.013 0.000 0.990 198 N HN 0.020 nan 8.380 nan 0.000 0.497 199 E N -0.121 119.825 120.200 -0.423 0.000 2.637 199 E HA -0.139 4.577 4.350 0.611 0.000 0.265 199 E C -0.749 175.863 176.600 0.020 0.000 1.073 199 E CA 0.365 56.608 56.400 -0.262 0.000 0.778 199 E CB -1.830 27.571 29.700 -0.498 0.000 1.362 199 E HN 0.065 nan 8.360 nan 0.000 0.413 200 V N 1.260 121.219 119.914 0.074 0.000 2.435 200 V HA 0.187 4.674 4.120 0.611 0.000 0.290 200 V C 0.452 176.658 176.094 0.188 0.000 1.030 200 V CA -0.686 61.734 62.300 0.198 0.000 0.881 200 V CB 1.805 33.793 31.823 0.275 0.000 0.983 200 V HN -0.037 nan 8.190 nan 0.000 0.445 201 D N 3.865 124.388 120.400 0.206 0.000 2.346 201 D HA 0.124 5.131 4.640 0.611 0.000 0.260 201 D C -0.266 176.160 176.300 0.211 0.000 1.252 201 D CA 0.207 54.317 54.000 0.184 0.000 0.895 201 D CB 0.514 41.411 40.800 0.163 0.000 1.097 201 D HN 0.433 nan 8.370 nan 0.000 0.489 202 F N 3.343 123.349 119.950 0.094 0.000 2.494 202 F HA 0.116 5.003 4.527 0.600 0.000 0.369 202 F C -0.114 175.665 175.800 -0.035 0.000 1.098 202 F CA -0.454 57.612 58.000 0.110 0.000 1.154 202 F CB 0.430 39.480 39.000 0.083 0.000 1.103 202 F HN 0.007 nan 8.300 nan 0.000 0.549 203 V N 7.322 127.127 119.914 -0.182 0.000 2.318 203 V HA 0.006 4.493 4.120 0.611 0.000 0.271 203 V C -0.553 175.390 176.094 -0.251 0.000 1.030 203 V CA -0.782 61.395 62.300 -0.205 0.000 0.844 203 V CB 0.334 32.019 31.823 -0.229 0.000 1.015 203 V HN 0.755 nan 8.190 nan 0.000 0.460 204 W N 5.427 126.562 121.300 -0.274 0.000 2.335 204 W HA 0.621 5.617 4.660 0.559 0.000 0.306 204 W C 0.352 176.768 176.519 -0.171 0.000 1.216 204 W CA -0.199 57.065 57.345 -0.134 0.000 1.237 204 W CB 0.779 30.218 29.460 -0.036 0.000 1.243 204 W HN 0.664 nan 8.180 nan 0.000 0.493 205 A N 7.066 129.409 122.820 -0.794 0.000 2.282 205 A HA 0.747 5.434 4.320 0.611 0.000 0.319 205 A C -1.333 175.653 177.584 -0.996 0.000 1.121 205 A CA -0.748 50.757 52.037 -0.887 0.000 0.836 205 A CB 0.994 19.150 19.000 -1.406 0.000 1.146 205 A HN 0.750 nan 8.150 nan 0.000 0.494 206 I N 0.135 120.320 120.570 -0.642 0.000 2.785 206 I HA 0.400 4.937 4.170 0.611 0.000 0.302 206 I C -0.757 174.955 176.117 -0.675 0.000 1.069 206 I CA -0.516 60.414 61.300 -0.618 0.000 1.045 206 I CB 1.883 39.812 38.000 -0.118 0.000 1.236 206 I HN 0.817 nan 8.210 nan 0.000 0.429 207 H N 7.595 126.095 119.070 -0.951 0.000 2.429 207 H HA 0.397 5.284 4.556 0.552 0.000 0.231 207 H C -2.497 172.391 175.328 -0.734 0.000 1.416 207 H CA -1.596 54.001 56.048 -0.753 0.000 1.443 207 H CB 1.342 30.675 29.762 -0.714 0.000 1.591 207 H HN 0.375 nan 8.280 nan 0.000 0.507 208 P HA 0.162 nan 4.420 nan 0.000 0.275 208 P C 1.410 178.187 177.300 -0.870 0.000 1.310 208 P CA 0.385 62.478 63.100 -1.678 0.000 0.904 208 P CB 0.498 30.803 31.700 -2.324 0.000 1.381 209 G N 0.773 109.186 108.800 -0.644 0.000 2.484 209 G HA2 -0.229 4.098 3.960 0.611 0.000 0.218 209 G HA3 -0.229 4.098 3.960 0.611 0.000 0.218 209 G C 1.617 176.433 174.900 -0.139 0.000 1.130 209 G CA 0.408 45.361 45.100 -0.245 0.000 0.784 209 G HN 0.220 nan 8.290 nan 0.000 0.543 210 Q N 1.396 121.114 119.800 -0.137 0.000 2.170 210 Q HA -0.088 4.618 4.340 0.611 0.000 0.203 210 Q C 1.477 177.479 176.000 0.002 0.000 0.976 210 Q CA 1.904 57.696 55.803 -0.018 0.000 0.858 210 Q CB -0.010 28.751 28.738 0.038 0.000 0.907 210 Q HN 0.601 nan 8.270 nan 0.000 0.433 211 D N -2.008 118.412 120.400 0.033 0.000 2.527 211 D HA 0.049 5.055 4.640 0.611 0.000 0.224 211 D C 0.205 176.524 176.300 0.032 0.000 1.217 211 D CA -0.417 53.612 54.000 0.047 0.000 0.819 211 D CB -0.669 40.185 40.800 0.091 0.000 1.061 211 D HN 0.329 nan 8.370 nan 0.000 0.515 212 I N 0.887 121.425 120.570 -0.054 0.000 2.775 212 I HA -0.009 4.528 4.170 0.611 0.000 0.290 212 I C -0.311 175.576 176.117 -0.383 0.000 1.203 212 I CA 0.232 61.425 61.300 -0.178 0.000 1.433 212 I CB 0.437 38.145 38.000 -0.486 0.000 1.354 212 I HN -0.270 nan 8.210 nan 0.000 0.579 213 K N 6.340 126.572 120.400 -0.280 0.000 2.182 213 K HA 0.255 4.942 4.320 0.611 0.000 0.262 213 K C -1.280 175.153 176.600 -0.279 0.000 0.957 213 K CA -0.009 56.117 56.287 -0.268 0.000 0.842 213 K CB 0.933 33.378 32.500 -0.091 0.000 1.099 213 K HN 0.470 nan 8.250 nan 0.000 0.438 214 W N 4.071 125.379 121.300 0.015 0.000 1.395 214 W HA 0.107 5.145 4.660 0.631 0.000 0.451 214 W C 0.161 176.665 176.519 -0.025 0.000 0.619 214 W CA -0.583 56.755 57.345 -0.012 0.000 2.212 214 W CB -0.314 29.132 29.460 -0.023 0.000 1.537 214 W HN 0.524 nan 8.180 nan 0.000 0.275 215 N N -0.811 117.969 118.700 0.133 0.000 2.629 215 N HA 0.254 5.361 4.740 0.611 0.000 0.279 215 N C 0.835 176.359 175.510 0.023 0.000 1.344 215 N CA -1.064 52.026 53.050 0.066 0.000 0.789 215 N CB 0.799 39.307 38.487 0.034 0.000 1.508 215 N HN 0.003 nan 8.380 nan 0.000 0.516 216 K N -0.075 120.323 120.400 -0.003 0.000 2.063 216 K HA -0.228 4.459 4.320 0.611 0.000 0.208 216 K C 1.343 177.932 176.600 -0.019 0.000 1.048 216 K CA 1.675 57.945 56.287 -0.029 0.000 0.928 216 K CB -0.140 32.349 32.500 -0.017 0.000 0.713 216 K HN 0.706 nan 8.250 nan 0.000 0.442 217 E N 0.399 120.593 120.200 -0.009 0.000 2.038 217 E HA -0.244 4.473 4.350 0.611 0.000 0.195 217 E C 1.500 178.097 176.600 -0.006 0.000 1.000 217 E CA 1.999 58.391 56.400 -0.013 0.000 0.803 217 E CB -0.069 29.618 29.700 -0.022 0.000 0.750 217 E HN 0.329 nan 8.360 nan 0.000 0.448 218 D N -0.312 120.097 120.400 0.014 0.000 2.144 218 D HA -0.123 4.883 4.640 0.611 0.000 0.200 218 D C 1.953 178.318 176.300 0.109 0.000 0.978 218 D CA 0.609 54.660 54.000 0.084 0.000 0.833 218 D CB -0.212 40.658 40.800 0.117 0.000 0.961 218 D HN 0.134 nan 8.370 nan 0.000 0.470 219 R N 0.693 121.211 120.500 0.030 0.000 2.080 219 R HA -0.149 4.558 4.340 0.611 0.000 0.236 219 R C 1.244 177.536 176.300 -0.015 0.000 1.137 219 R CA 1.643 57.724 56.100 -0.033 0.000 0.943 219 R CB -0.048 30.153 30.300 -0.166 0.000 0.846 219 R HN 0.054 nan 8.270 nan 0.000 0.431 220 D N 0.652 121.049 120.400 -0.005 0.000 2.144 220 D HA -0.163 4.844 4.640 0.611 0.000 0.199 220 D C 2.022 178.337 176.300 0.025 0.000 0.984 220 D CA 1.021 55.036 54.000 0.025 0.000 0.834 220 D CB -0.205 40.608 40.800 0.021 0.000 0.955 220 D HN 0.280 nan 8.370 nan 0.000 0.465 221 L N 0.216 121.456 121.223 0.028 0.000 2.093 221 L HA -0.109 4.598 4.340 0.611 0.000 0.208 221 L C 2.512 179.441 176.870 0.099 0.000 1.085 221 L CA 0.433 55.288 54.840 0.026 0.000 0.755 221 L CB -0.247 41.777 42.059 -0.057 0.000 0.904 221 L HN 0.059 nan 8.230 nan 0.000 0.435 222 L N -0.678 120.645 121.223 0.167 0.000 1.989 222 L HA -0.266 4.440 4.340 0.611 0.000 0.211 222 L C 2.478 179.232 176.870 -0.193 0.000 1.071 222 L CA 1.303 56.178 54.840 0.058 0.000 0.749 222 L CB -0.171 41.832 42.059 -0.094 0.000 0.890 222 L HN 0.178 nan 8.230 nan 0.000 0.431 223 L N -0.255 120.870 121.223 -0.165 0.000 2.042 223 L HA -0.212 4.494 4.340 0.611 0.000 0.210 223 L C 2.844 179.650 176.870 -0.107 0.000 1.076 223 L CA 1.992 56.709 54.840 -0.204 0.000 0.749 223 L CB -1.814 40.222 42.059 -0.038 0.000 0.893 223 L HN 0.414 nan 8.230 nan 0.000 0.432 224 A N -0.226 122.586 122.820 -0.014 0.000 1.933 224 A HA -0.243 4.443 4.320 0.611 0.000 0.218 224 A C 2.357 179.977 177.584 0.059 0.000 1.175 224 A CA 1.868 53.921 52.037 0.027 0.000 0.628 224 A CB -0.342 18.674 19.000 0.027 0.000 0.814 224 A HN 0.278 nan 8.150 nan 0.000 0.444 225 K N -0.758 119.696 120.400 0.090 0.000 2.025 225 K HA -0.064 4.623 4.320 0.611 0.000 0.207 225 K C 1.500 178.254 176.600 0.256 0.000 1.049 225 K CA 1.380 57.767 56.287 0.167 0.000 0.933 225 K CB -0.632 32.036 32.500 0.280 0.000 0.714 225 K HN 0.284 nan 8.250 nan 0.000 0.438 226 F N 1.567 121.489 119.950 -0.046 0.000 2.126 226 F HA -0.097 4.785 4.527 0.591 0.000 0.299 226 F C 2.304 178.074 175.800 -0.051 0.000 1.096 226 F CA 1.595 59.501 58.000 -0.157 0.000 1.255 226 F CB -1.058 37.431 39.000 -0.851 0.000 0.997 226 F HN 0.271 nan 8.300 nan 0.000 0.479 227 E N 0.558 120.825 120.200 0.113 0.000 2.077 227 E HA -0.186 4.530 4.350 0.611 0.000 0.193 227 E C 2.128 178.885 176.600 0.260 0.000 0.989 227 E CA 1.408 57.969 56.400 0.269 0.000 0.800 227 E CB -0.153 29.653 29.700 0.177 0.000 0.746 227 E HN -0.041 nan 8.360 nan 0.000 0.452 228 K N -0.273 120.221 120.400 0.155 0.000 2.063 228 K HA -0.106 4.580 4.320 0.611 0.000 0.208 228 K C 1.955 178.592 176.600 0.062 0.000 1.048 228 K CA 1.435 57.776 56.287 0.089 0.000 0.928 228 K CB -0.285 32.237 32.500 0.036 0.000 0.713 228 K HN 0.304 nan 8.250 nan 0.000 0.442 229 M N -0.654 118.981 119.600 0.058 0.000 2.117 229 M HA -0.161 4.685 4.480 0.611 0.000 0.262 229 M C 2.158 178.532 176.300 0.124 0.000 1.065 229 M CA 1.298 56.566 55.300 -0.054 0.000 1.114 229 M CB -1.314 31.189 32.600 -0.161 0.000 1.361 229 M HN 0.108 nan 8.290 nan 0.000 0.408 230 Y N 1.559 122.036 120.300 0.294 0.000 2.165 230 Y HA -0.288 4.626 4.550 0.606 0.000 0.286 230 Y C 2.429 178.395 175.900 0.110 0.000 1.155 230 Y CA 2.019 60.305 58.100 0.311 0.000 1.164 230 Y CB -0.260 38.450 38.460 0.416 0.000 0.978 230 Y HN 0.342 nan 8.280 nan 0.000 0.513 231 Q N -0.169 119.781 119.800 0.250 0.000 2.234 231 Q HA -0.173 4.534 4.340 0.611 0.000 0.206 231 Q C 1.937 177.913 176.000 -0.040 0.000 0.980 231 Q CA 1.646 57.511 55.803 0.104 0.000 0.869 231 Q CB -0.196 28.604 28.738 0.103 0.000 0.912 231 Q HN 0.536 nan 8.270 nan 0.000 0.436 232 L N -1.317 119.849 121.223 -0.094 0.000 2.599 232 L HA 0.104 4.810 4.340 0.611 0.000 0.230 232 L C 1.206 177.933 176.870 -0.239 0.000 1.141 232 L CA 0.554 55.284 54.840 -0.184 0.000 0.877 232 L CB 0.031 41.935 42.059 -0.258 0.000 1.009 232 L HN 0.446 nan 8.230 nan 0.000 0.447 233 G N -0.663 107.988 108.800 -0.249 0.000 2.192 233 G HA2 -0.218 4.109 3.960 0.611 0.000 0.193 233 G HA3 -0.218 4.109 3.960 0.611 0.000 0.193 233 G C 0.225 174.943 174.900 -0.303 0.000 0.999 233 G CA -0.212 44.716 45.100 -0.286 0.000 0.659 233 G HN 0.028 nan 8.290 nan 0.000 0.503 234 V N 1.802 121.544 119.914 -0.287 0.000 2.655 234 V HA 0.381 4.868 4.120 0.611 0.000 0.300 234 V C 1.400 177.382 176.094 -0.187 0.000 1.044 234 V CA 0.315 62.445 62.300 -0.283 0.000 1.095 234 V CB 1.349 32.943 31.823 -0.381 0.000 0.952 234 V HN 0.337 nan 8.190 nan 0.000 0.485 235 R N 1.712 122.124 120.500 -0.145 0.000 2.509 235 R HA 0.303 5.010 4.340 0.611 0.000 0.297 235 R C -0.023 176.345 176.300 0.113 0.000 0.951 235 R CA 0.007 56.149 56.100 0.070 0.000 1.103 235 R CB 0.967 31.289 30.300 0.037 0.000 1.283 235 R HN 0.629 nan 8.270 nan 0.000 0.534 236 S N 0.326 115.922 115.700 -0.173 0.000 2.542 236 S HA 0.737 5.574 4.470 0.611 0.000 0.293 236 S C -1.001 173.317 174.600 -0.471 0.000 1.089 236 S CA -0.427 57.721 58.200 -0.086 0.000 0.961 236 S CB 1.787 64.970 63.200 -0.029 0.000 1.062 236 S HN 0.015 nan 8.310 nan 0.000 0.483 237 F N 0.564 120.506 119.950 -0.014 0.000 2.613 237 F HA 0.794 5.679 4.527 0.596 0.000 0.310 237 F C 0.055 175.811 175.800 -0.074 0.000 1.085 237 F CA -0.752 57.163 58.000 -0.141 0.000 0.945 237 F CB 1.921 40.681 39.000 -0.402 0.000 1.298 237 F HN 0.713 nan 8.300 nan 0.000 0.455 238 A N 1.080 123.940 122.820 0.066 0.000 2.539 238 A HA 0.894 5.581 4.320 0.611 0.000 0.296 238 A C -1.966 175.628 177.584 0.016 0.000 1.073 238 A CA -0.788 51.252 52.037 0.004 0.000 0.700 238 A CB 1.741 20.605 19.000 -0.227 0.000 1.296 238 A HN 0.529 nan 8.150 nan 0.000 0.405 239 V N 1.737 121.690 119.914 0.065 0.000 2.483 239 V HA 0.569 5.055 4.120 0.611 0.000 0.297 239 V C -1.383 174.699 176.094 -0.020 0.000 1.027 239 V CA -0.467 61.769 62.300 -0.107 0.000 0.855 239 V CB 1.114 32.901 31.823 -0.060 0.000 0.995 239 V HN 0.664 nan 8.190 nan 0.000 0.424 240 F N 4.217 123.949 119.950 -0.363 0.000 2.427 240 F HA 0.619 5.518 4.527 0.620 0.000 0.346 240 F C 0.110 175.603 175.800 -0.511 0.000 1.120 240 F CA -1.802 56.081 58.000 -0.196 0.000 1.033 240 F CB 1.501 40.549 39.000 0.081 0.000 1.126 240 F HN 0.399 nan 8.300 nan 0.000 0.462 241 F N 1.129 121.205 119.950 0.210 0.000 2.855 241 F HA 0.167 5.083 4.527 0.648 0.000 0.317 241 F C 0.323 176.209 175.800 0.144 0.000 1.169 241 F CA -0.931 57.125 58.000 0.094 0.000 1.299 241 F CB -0.108 38.988 39.000 0.159 0.000 0.962 241 F HN 0.242 nan 8.300 nan 0.000 0.506 242 D N -1.156 119.400 120.400 0.260 0.000 2.256 242 D HA 0.131 5.137 4.640 0.611 0.000 0.250 242 D C 0.048 176.565 176.300 0.361 0.000 1.093 242 D CA -0.393 53.741 54.000 0.223 0.000 0.882 242 D CB 0.868 41.468 40.800 -0.333 0.000 1.185 242 D HN 0.037 nan 8.370 nan 0.000 0.437 243 N N -0.335 118.632 118.700 0.445 0.000 2.756 243 N HA -0.161 4.946 4.740 0.611 0.000 0.248 243 N C -0.668 175.025 175.510 0.306 0.000 1.062 243 N CA 0.965 54.261 53.050 0.411 0.000 0.696 243 N CB -1.618 37.110 38.487 0.402 0.000 0.946 243 N HN 0.700 nan 8.380 nan 0.000 0.548 244 I N -4.085 116.623 120.570 0.231 0.000 3.108 244 I HA 0.868 5.405 4.170 0.611 0.000 0.312 244 I C 0.167 176.340 176.117 0.094 0.000 1.095 244 I CA -0.991 60.395 61.300 0.143 0.000 1.000 244 I CB 2.549 40.602 38.000 0.088 0.000 1.229 244 I HN 0.067 nan 8.210 nan 0.000 0.454 245 S N 1.490 117.228 115.700 0.063 0.000 2.595 245 S HA 0.991 5.827 4.470 0.611 0.000 0.281 245 S C -0.106 174.518 174.600 0.041 0.000 1.117 245 S CA -0.074 58.147 58.200 0.035 0.000 0.873 245 S CB 1.356 64.562 63.200 0.010 0.000 1.108 245 S HN 2.290 nan 8.310 nan 0.000 0.477 246 G N 1.609 110.433 108.800 0.039 0.000 2.512 246 G HA2 -0.132 4.195 3.960 0.611 0.000 0.210 246 G HA3 -0.132 4.195 3.960 0.611 0.000 0.210 246 G C 0.240 175.193 174.900 0.089 0.000 1.295 246 G CA 0.118 45.246 45.100 0.047 0.000 0.934 246 G HN 0.690 nan 8.290 nan 0.000 0.554 247 E N 0.545 120.803 120.200 0.097 0.000 2.209 247 E HA -0.113 4.604 4.350 0.611 0.000 0.196 247 E C 2.562 179.376 176.600 0.357 0.000 0.993 247 E CA 1.599 58.123 56.400 0.206 0.000 0.819 247 E CB -0.712 29.084 29.700 0.160 0.000 0.745 247 E HN 0.925 nan 8.360 nan 0.000 0.477 248 G N 1.241 110.140 108.800 0.165 0.000 2.625 248 G HA2 -0.196 4.131 3.960 0.611 0.000 0.214 248 G HA3 -0.196 4.131 3.960 0.611 0.000 0.214 248 G C 1.555 176.660 174.900 0.342 0.000 1.132 248 G CA 1.286 46.518 45.100 0.220 0.000 0.782 248 G HN 0.380 nan 8.290 nan 0.000 0.538 249 T N -2.073 112.633 114.554 0.253 0.000 3.107 249 T HA 0.093 4.810 4.350 0.611 0.000 0.249 249 T C 0.979 175.801 174.700 0.203 0.000 1.096 249 T CA -0.399 61.822 62.100 0.201 0.000 1.012 249 T CB -0.088 68.859 68.868 0.132 0.000 0.977 249 T HN 0.133 nan 8.240 nan 0.000 0.527 250 N N 3.466 122.268 118.700 0.171 0.000 2.427 250 N HA 0.077 5.184 4.740 0.611 0.000 0.269 250 N C -1.419 173.985 175.510 -0.175 0.000 1.235 250 N CA -1.681 51.373 53.050 0.006 0.000 0.934 250 N CB 1.638 40.079 38.487 -0.076 0.000 1.121 250 N HN 0.139 nan 8.380 nan 0.000 0.480 251 P HA -0.145 nan 4.420 nan 0.000 0.219 251 P C 1.063 178.123 177.300 -0.400 0.000 1.150 251 P CA 0.989 63.829 63.100 -0.435 0.000 0.814 251 P CB 0.477 31.717 31.700 -0.767 0.000 0.787 252 Q N 0.893 120.492 119.800 -0.335 0.000 2.096 252 Q HA -0.160 4.547 4.340 0.611 0.000 0.204 252 Q C 2.210 177.965 176.000 -0.408 0.000 0.982 252 Q CA 1.926 57.543 55.803 -0.310 0.000 0.850 252 Q CB -0.594 27.996 28.738 -0.246 0.000 0.901 252 Q HN 0.025 nan 8.270 nan 0.000 0.422 253 K N -0.027 120.001 120.400 -0.621 0.000 2.103 253 K HA -0.094 4.593 4.320 0.611 0.000 0.204 253 K C 2.152 178.218 176.600 -0.890 0.000 1.052 253 K CA 1.324 57.000 56.287 -1.019 0.000 0.945 253 K CB -0.072 31.199 32.500 -2.048 0.000 0.722 253 K HN 0.458 nan 8.250 nan 0.000 0.443 254 Q N 0.279 119.669 119.800 -0.682 0.000 2.084 254 Q HA -0.099 4.608 4.340 0.611 0.000 0.202 254 Q C 2.150 178.023 176.000 -0.212 0.000 0.978 254 Q CA 1.593 57.120 55.803 -0.460 0.000 0.844 254 Q CB -0.226 28.062 28.738 -0.751 0.000 0.898 254 Q HN 0.306 nan 8.270 nan 0.000 0.426 255 A N 1.365 124.044 122.820 -0.235 0.000 1.877 255 A HA -0.238 4.449 4.320 0.611 0.000 0.216 255 A C 1.859 179.400 177.584 -0.072 0.000 1.186 255 A CA 1.539 53.501 52.037 -0.124 0.000 0.620 255 A CB -0.469 18.439 19.000 -0.152 0.000 0.822 255 A HN 0.333 nan 8.150 nan 0.000 0.443 256 E N -0.735 119.388 120.200 -0.129 0.000 2.097 256 E HA -0.230 4.487 4.350 0.611 0.000 0.196 256 E C 1.948 178.559 176.600 0.018 0.000 1.000 256 E CA 1.398 57.755 56.400 -0.073 0.000 0.804 256 E CB -0.294 29.319 29.700 -0.145 0.000 0.740 256 E HN 0.535 nan 8.360 nan 0.000 0.454 257 L N 0.746 121.974 121.223 0.009 0.000 2.056 257 L HA -0.148 4.559 4.340 0.611 0.000 0.207 257 L C 2.033 179.015 176.870 0.188 0.000 1.078 257 L CA 1.394 56.314 54.840 0.132 0.000 0.749 257 L CB -0.243 41.964 42.059 0.247 0.000 0.901 257 L HN 0.132 nan 8.230 nan 0.000 0.433 258 L N -0.013 121.309 121.223 0.165 0.000 2.046 258 L HA -0.182 4.525 4.340 0.611 0.000 0.208 258 L C 2.306 179.272 176.870 0.160 0.000 1.077 258 L CA 1.479 56.429 54.840 0.184 0.000 0.747 258 L CB -1.579 40.588 42.059 0.180 0.000 0.896 258 L HN 0.429 nan 8.230 nan 0.000 0.432 259 N N -0.816 117.958 118.700 0.124 0.000 2.188 259 N HA -0.232 4.874 4.740 0.611 0.000 0.184 259 N C 1.773 177.362 175.510 0.131 0.000 1.018 259 N CA 0.985 54.098 53.050 0.105 0.000 0.858 259 N CB -0.465 38.062 38.487 0.067 0.000 0.989 259 N HN 0.354 nan 8.380 nan 0.000 0.426 260 Y N 1.535 121.861 120.300 0.044 0.000 2.145 260 Y HA -0.079 4.836 4.550 0.609 0.000 0.286 260 Y C 2.147 178.088 175.900 0.068 0.000 1.145 260 Y CA 1.335 59.462 58.100 0.046 0.000 1.148 260 Y CB -0.278 38.204 38.460 0.035 0.000 0.981 260 Y HN -0.051 nan 8.280 nan 0.000 0.507 261 I N 0.170 120.879 120.570 0.233 0.000 2.163 261 I HA -0.332 4.204 4.170 0.611 0.000 0.243 261 I C 2.224 178.440 176.117 0.164 0.000 1.085 261 I CA 1.865 63.271 61.300 0.177 0.000 1.347 261 I CB -0.529 37.595 38.000 0.207 0.000 1.044 261 I HN 0.273 nan 8.210 nan 0.000 0.408 262 D N 0.966 121.451 120.400 0.140 0.000 2.092 262 D HA -0.219 4.788 4.640 0.611 0.000 0.193 262 D C 2.070 178.396 176.300 0.044 0.000 0.994 262 D CA 1.715 55.783 54.000 0.113 0.000 0.828 262 D CB 0.031 40.891 40.800 0.101 0.000 0.963 262 D HN 0.338 nan 8.370 nan 0.000 0.450 263 E N -1.005 119.186 120.200 -0.016 0.000 2.158 263 E HA -0.041 4.676 4.350 0.611 0.000 0.191 263 E C 1.655 178.181 176.600 -0.124 0.000 0.982 263 E CA 0.651 57.011 56.400 -0.066 0.000 0.823 263 E CB 0.245 29.903 29.700 -0.069 0.000 0.766 263 E HN 0.082 nan 8.360 nan 0.000 0.468 264 K N -0.897 119.376 120.400 -0.213 0.000 2.367 264 K HA 0.112 4.799 4.320 0.611 0.000 0.194 264 K C 0.732 177.319 176.600 -0.023 0.000 1.027 264 K CA 0.288 56.440 56.287 -0.226 0.000 1.075 264 K CB 0.506 32.673 32.500 -0.554 0.000 0.845 264 K HN 0.102 nan 8.250 nan 0.000 0.529 265 F N -0.151 119.709 119.950 -0.149 0.000 2.017 265 F HA 0.264 5.167 4.527 0.626 0.000 0.245 265 F C 1.762 177.504 175.800 -0.098 0.000 1.060 265 F CA 0.567 58.491 58.000 -0.127 0.000 1.231 265 F CB -0.348 38.595 39.000 -0.096 0.000 1.527 265 F HN -0.163 nan 8.300 nan 0.000 0.636 266 A N -0.008 122.837 122.820 0.042 0.000 1.972 266 A HA -0.113 4.574 4.320 0.611 0.000 0.219 266 A C 1.553 179.106 177.584 -0.051 0.000 1.169 266 A CA 1.558 53.582 52.037 -0.022 0.000 0.635 266 A CB -0.515 18.567 19.000 0.137 0.000 0.810 266 A HN 0.527 nan 8.150 nan 0.000 0.446 267 Q N -0.857 118.921 119.800 -0.038 0.000 2.246 267 Q HA 0.242 4.948 4.340 0.611 0.000 0.202 267 Q C 1.276 177.233 176.000 -0.072 0.000 0.883 267 Q CA 0.340 56.121 55.803 -0.038 0.000 0.952 267 Q CB 0.501 29.229 28.738 -0.017 0.000 1.078 267 Q HN 0.486 nan 8.270 nan 0.000 0.493 268 V N -0.517 119.319 119.914 -0.129 0.000 3.219 268 V HA 0.076 4.563 4.120 0.611 0.000 0.240 268 V C 0.617 176.592 176.094 -0.200 0.000 1.222 268 V CA 0.435 62.648 62.300 -0.144 0.000 1.181 268 V CB 0.433 32.177 31.823 -0.131 0.000 0.941 268 V HN 0.053 nan 8.190 nan 0.000 0.471 269 K N 1.980 122.181 120.400 -0.332 0.000 2.237 269 K HA 0.229 4.915 4.320 0.611 0.000 0.270 269 K C -1.612 174.916 176.600 -0.120 0.000 1.015 269 K CA -1.794 54.296 56.287 -0.328 0.000 0.949 269 K CB 0.516 32.649 32.500 -0.613 0.000 0.976 269 K HN 0.075 nan 8.250 nan 0.000 0.472 270 P HA -0.089 nan 4.420 nan 0.000 0.230 270 P C -0.269 177.056 177.300 0.042 0.000 1.158 270 P CA 1.091 64.198 63.100 0.012 0.000 0.769 270 P CB 0.310 32.029 31.700 0.032 0.000 0.807 271 D N -1.792 118.656 120.400 0.079 0.000 2.881 271 D HA 0.146 5.153 4.640 0.611 0.000 0.325 271 D C -0.140 176.238 176.300 0.131 0.000 1.621 271 D CA -0.415 53.643 54.000 0.097 0.000 0.785 271 D CB -1.021 39.833 40.800 0.091 0.000 1.233 271 D HN 0.115 nan 8.370 nan 0.000 0.447 272 I N 0.827 121.472 120.570 0.125 0.000 2.396 272 I HA 0.258 4.795 4.170 0.611 0.000 0.292 272 I C 0.828 177.041 176.117 0.160 0.000 0.999 272 I CA -0.297 61.111 61.300 0.179 0.000 1.310 272 I CB 1.163 39.258 38.000 0.158 0.000 1.404 272 I HN -0.085 nan 8.210 nan 0.000 0.496 273 N N 3.435 122.241 118.700 0.177 0.000 2.530 273 N HA 0.095 5.202 4.740 0.611 0.000 0.216 273 N C -0.418 175.183 175.510 0.151 0.000 1.031 273 N CA -0.088 53.058 53.050 0.160 0.000 1.063 273 N CB 0.139 38.719 38.487 0.155 0.000 1.346 273 N HN 0.551 nan 8.380 nan 0.000 0.515 274 Q N 0.708 120.571 119.800 0.105 0.000 2.256 274 Q HA 0.485 5.192 4.340 0.611 0.000 0.257 274 Q C -1.544 174.514 176.000 0.096 0.000 0.936 274 Q CA -0.549 55.262 55.803 0.013 0.000 0.903 274 Q CB 2.468 31.102 28.738 -0.173 0.000 1.263 274 Q HN 0.139 nan 8.270 nan 0.000 0.440 275 L N 3.308 124.589 121.223 0.097 0.000 2.372 275 L HA 0.558 5.265 4.340 0.611 0.000 0.274 275 L C -1.596 175.324 176.870 0.082 0.000 0.988 275 L CA -0.590 54.343 54.840 0.155 0.000 0.833 275 L CB 1.905 44.085 42.059 0.202 0.000 1.236 275 L HN 0.423 nan 8.230 nan 0.000 0.410 276 V N 5.586 125.539 119.914 0.066 0.000 2.841 276 V HA 0.692 5.179 4.120 0.611 0.000 0.310 276 V C -0.358 175.808 176.094 0.119 0.000 1.090 276 V CA -0.559 61.730 62.300 -0.019 0.000 0.930 276 V CB 2.007 33.696 31.823 -0.223 0.000 1.014 276 V HN 0.880 nan 8.190 nan 0.000 0.425 277 M N 3.670 123.364 119.600 0.156 0.000 2.518 277 M HA 0.780 5.626 4.480 0.611 0.000 0.300 277 M C -1.033 175.451 176.300 0.306 0.000 1.175 277 M CA -0.212 55.264 55.300 0.294 0.000 0.890 277 M CB 1.645 34.444 32.600 0.332 0.000 1.710 277 M HN 0.527 nan 8.290 nan 0.000 0.453 278 C N 4.992 124.525 119.300 0.389 0.000 2.281 278 C HA 0.845 5.672 4.460 0.611 0.000 0.325 278 C C -2.280 172.931 174.990 0.368 0.000 1.282 278 C CA -1.427 57.728 59.018 0.228 0.000 1.640 278 C CB 0.970 28.618 27.740 -0.153 0.000 2.288 278 C HN 0.784 nan 8.230 nan 0.000 0.507 279 P HA 0.214 nan 4.420 nan 0.000 0.274 279 P C 0.549 178.128 177.300 0.465 0.000 1.246 279 P CA 0.168 63.575 63.100 0.511 0.000 0.795 279 P CB 0.707 32.760 31.700 0.588 0.000 1.006 280 T N -0.434 114.358 114.554 0.396 0.000 2.770 280 T HA -0.080 4.637 4.350 0.611 0.000 0.263 280 T C 0.495 175.194 174.700 -0.002 0.000 1.039 280 T CA 1.324 63.544 62.100 0.200 0.000 1.142 280 T CB -0.362 68.539 68.868 0.055 0.000 0.868 280 T HN 0.508 nan 8.240 nan 0.000 0.435 281 E N 1.842 121.824 120.200 -0.363 0.000 1.861 281 E HA 0.110 4.826 4.350 0.611 0.000 0.263 281 E C -0.349 176.327 176.600 0.127 0.000 1.137 281 E CA -0.261 56.021 56.400 -0.196 0.000 0.944 281 E CB 0.103 29.613 29.700 -0.316 0.000 1.092 281 E HN 0.713 nan 8.360 nan 0.000 0.420 282 Y N 1.433 121.719 120.300 -0.023 0.000 2.507 282 Y HA 0.263 5.180 4.550 0.613 0.000 0.254 282 Y C -0.288 175.027 175.900 -0.974 0.000 1.171 282 Y CA -1.150 56.840 58.100 -0.184 0.000 1.238 282 Y CB -0.217 38.076 38.460 -0.280 0.000 1.148 282 Y HN 0.246 nan 8.280 nan 0.000 0.525 283 N N -1.744 116.228 118.700 -1.214 0.000 2.708 283 N HA 0.180 5.286 4.740 0.611 0.000 0.257 283 N C 0.026 175.088 175.510 -0.746 0.000 1.373 283 N CA -1.092 51.009 53.050 -1.581 0.000 0.843 283 N CB 1.395 39.251 38.487 -1.051 0.000 1.503 283 N HN -0.043 nan 8.380 nan 0.000 0.504 284 K N -0.083 120.092 120.400 -0.376 0.000 2.097 284 K HA -0.137 4.550 4.320 0.611 0.000 0.206 284 K C 1.344 177.855 176.600 -0.148 0.000 1.049 284 K CA 1.935 58.136 56.287 -0.143 0.000 0.933 284 K CB -0.235 31.990 32.500 -0.458 0.000 0.717 284 K HN 0.687 nan 8.250 nan 0.000 0.442 285 S N -0.724 114.879 115.700 -0.160 0.000 2.423 285 S HA -0.124 4.713 4.470 0.611 0.000 0.231 285 S C 1.294 175.967 174.600 0.122 0.000 1.014 285 S CA 0.448 58.628 58.200 -0.034 0.000 0.965 285 S CB -0.387 62.800 63.200 -0.022 0.000 0.785 285 S HN 0.408 nan 8.310 nan 0.000 0.495 286 W N 2.769 123.903 121.300 -0.276 0.000 3.256 286 W HA 0.505 5.527 4.660 0.604 0.000 0.269 286 W C 0.905 177.315 176.519 -0.182 0.000 1.310 286 W CA -1.122 56.053 57.345 -0.284 0.000 1.673 286 W CB -0.725 28.437 29.460 -0.497 0.000 1.115 286 W HN 0.298 nan 8.180 nan 0.000 0.686 287 S N 1.197 116.978 115.700 0.135 0.000 2.452 287 S HA 0.171 5.008 4.470 0.611 0.000 0.284 287 S C -0.015 174.676 174.600 0.151 0.000 1.171 287 S CA -0.645 57.681 58.200 0.210 0.000 1.064 287 S CB 0.117 63.606 63.200 0.483 0.000 0.967 287 S HN 0.237 nan 8.310 nan 0.000 0.484 288 N N 5.376 124.138 118.700 0.102 0.000 2.431 288 N HA 0.207 5.314 4.740 0.611 0.000 0.265 288 N C -2.445 173.134 175.510 0.116 0.000 1.184 288 N CA -1.496 51.594 53.050 0.066 0.000 0.943 288 N CB 0.447 38.951 38.487 0.029 0.000 1.080 288 N HN 0.406 nan 8.380 nan 0.000 0.477 289 P HA 0.056 nan 4.420 nan 0.000 0.264 289 P C -0.664 176.695 177.300 0.098 0.000 1.193 289 P CA 0.370 63.547 63.100 0.128 0.000 0.763 289 P CB 0.242 32.000 31.700 0.097 0.000 0.810 290 N N 0.691 119.454 118.700 0.104 0.000 2.741 290 N HA -0.176 4.931 4.740 0.611 0.000 0.251 290 N C 1.039 176.584 175.510 0.058 0.000 1.112 290 N CA 1.096 54.186 53.050 0.068 0.000 0.750 290 N CB -1.531 36.987 38.487 0.052 0.000 1.119 290 N HN 0.658 nan 8.380 nan 0.000 0.561 291 G N -0.514 108.334 108.800 0.080 0.000 2.744 291 G HA2 0.053 4.379 3.960 0.611 0.000 0.211 291 G HA3 0.053 4.379 3.960 0.611 0.000 0.211 291 G C 0.524 175.475 174.900 0.085 0.000 1.146 291 G CA 0.594 45.742 45.100 0.079 0.000 0.787 291 G HN 0.555 nan 8.290 nan 0.000 0.534 292 N N -2.282 116.465 118.700 0.079 0.000 2.828 292 N HA -0.333 4.773 4.740 0.611 0.000 0.248 292 N C 0.953 176.493 175.510 0.050 0.000 1.044 292 N CA 0.752 53.825 53.050 0.039 0.000 0.851 292 N CB -1.433 37.054 38.487 0.000 0.000 1.136 292 N HN 0.492 nan 8.380 nan 0.000 0.572 293 Y N 1.146 121.453 120.300 0.011 0.000 2.114 293 Y HA -0.075 4.839 4.550 0.607 0.000 0.284 293 Y C 1.941 177.847 175.900 0.011 0.000 1.143 293 Y CA 1.849 59.958 58.100 0.015 0.000 1.135 293 Y CB -0.129 38.362 38.460 0.050 0.000 0.980 293 Y HN 0.205 nan 8.280 nan 0.000 0.499 294 L N -0.440 120.913 121.223 0.218 0.000 2.109 294 L HA -0.147 4.560 4.340 0.611 0.000 0.207 294 L C 2.571 179.394 176.870 -0.078 0.000 1.086 294 L CA 1.587 56.482 54.840 0.092 0.000 0.760 294 L CB -0.894 41.233 42.059 0.115 0.000 0.910 294 L HN 0.384 nan 8.230 nan 0.000 0.437 295 T N -4.661 109.843 114.554 -0.083 0.000 2.867 295 T HA -0.148 4.569 4.350 0.611 0.000 0.268 295 T C 1.787 176.415 174.700 -0.120 0.000 1.057 295 T CA 1.584 63.619 62.100 -0.108 0.000 1.136 295 T CB -0.573 68.238 68.868 -0.096 0.000 0.874 295 T HN 0.168 nan 8.240 nan 0.000 0.466 296 T N 2.416 116.880 114.554 -0.151 0.000 2.737 296 T HA 0.127 4.844 4.350 0.611 0.000 0.265 296 T C 1.906 176.485 174.700 -0.202 0.000 1.038 296 T CA 1.162 63.153 62.100 -0.182 0.000 1.144 296 T CB -0.484 68.248 68.868 -0.227 0.000 0.866 296 T HN 0.294 nan 8.240 nan 0.000 0.434 297 L N 0.645 121.712 121.223 -0.259 0.000 1.989 297 L HA -0.051 4.656 4.340 0.611 0.000 0.211 297 L C 3.066 179.873 176.870 -0.106 0.000 1.071 297 L CA 1.594 56.319 54.840 -0.192 0.000 0.749 297 L CB -1.175 40.776 42.059 -0.179 0.000 0.890 297 L HN 0.369 nan 8.230 nan 0.000 0.431 298 G N -0.532 108.209 108.800 -0.099 0.000 2.442 298 G HA2 -0.255 4.071 3.960 0.611 0.000 0.219 298 G HA3 -0.255 4.071 3.960 0.611 0.000 0.219 298 G C 1.133 175.993 174.900 -0.066 0.000 1.141 298 G CA 0.972 46.027 45.100 -0.074 0.000 0.763 298 G HN 0.310 nan 8.290 nan 0.000 0.554 299 D N 0.130 120.482 120.400 -0.079 0.000 2.137 299 D HA 0.019 5.025 4.640 0.611 0.000 0.202 299 D C 2.503 178.768 176.300 -0.059 0.000 0.970 299 D CA 0.726 54.686 54.000 -0.067 0.000 0.837 299 D CB 0.043 40.799 40.800 -0.073 0.000 0.981 299 D HN 0.194 nan 8.370 nan 0.000 0.475 300 K N 0.037 120.392 120.400 -0.074 0.000 2.242 300 K HA 0.136 4.823 4.320 0.611 0.000 0.200 300 K C 0.971 177.544 176.600 -0.045 0.000 1.050 300 K CA -0.101 56.146 56.287 -0.067 0.000 0.981 300 K CB 0.355 32.797 32.500 -0.097 0.000 0.795 300 K HN 0.167 nan 8.250 nan 0.000 0.477 301 L N 3.425 124.624 121.223 -0.040 0.000 2.455 301 L HA -0.004 4.703 4.340 0.611 0.000 0.272 301 L C 0.150 177.028 176.870 0.013 0.000 1.174 301 L CA -0.242 54.595 54.840 -0.005 0.000 0.869 301 L CB 0.095 42.160 42.059 0.010 0.000 1.130 301 L HN 0.107 nan 8.230 nan 0.000 0.474 302 N N 5.316 124.035 118.700 0.031 0.000 2.353 302 N HA -0.022 5.085 4.740 0.611 0.000 0.248 302 N C -1.571 173.967 175.510 0.046 0.000 1.240 302 N CA -1.103 51.968 53.050 0.037 0.000 0.862 302 N CB 0.378 38.894 38.487 0.047 0.000 1.086 302 N HN 0.334 nan 8.380 nan 0.000 0.453 303 P HA -0.105 nan 4.420 nan 0.000 0.219 303 P C 0.896 178.238 177.300 0.070 0.000 1.146 303 P CA 1.173 64.300 63.100 0.046 0.000 0.808 303 P CB 0.115 31.836 31.700 0.035 0.000 0.779 304 S N -1.648 114.099 115.700 0.078 0.000 2.561 304 S HA 0.042 4.879 4.470 0.611 0.000 0.225 304 S C 0.821 175.492 174.600 0.118 0.000 0.977 304 S CA 0.012 58.273 58.200 0.102 0.000 0.926 304 S CB -1.017 62.241 63.200 0.097 0.000 0.769 304 S HN 0.039 nan 8.310 nan 0.000 0.533 305 I N 2.792 123.426 120.570 0.107 0.000 2.395 305 I HA 0.206 4.743 4.170 0.611 0.000 0.289 305 I C 0.100 176.288 176.117 0.118 0.000 1.023 305 I CA -0.602 60.766 61.300 0.114 0.000 1.350 305 I CB 0.831 38.900 38.000 0.114 0.000 1.409 305 I HN 0.115 nan 8.210 nan 0.000 0.507 306 Q N 6.402 126.267 119.800 0.107 0.000 2.293 306 Q HA 0.502 5.208 4.340 0.611 0.000 0.251 306 Q C -0.563 175.501 176.000 0.106 0.000 0.930 306 Q CA -0.158 55.717 55.803 0.120 0.000 0.893 306 Q CB 1.986 30.750 28.738 0.044 0.000 1.215 306 Q HN 0.519 nan 8.270 nan 0.000 0.425 307 I N 2.624 123.293 120.570 0.166 0.000 2.389 307 I HA 0.305 4.841 4.170 0.611 0.000 0.288 307 I C 0.145 176.427 176.117 0.274 0.000 0.999 307 I CA -0.407 61.009 61.300 0.194 0.000 1.129 307 I CB 1.169 39.271 38.000 0.170 0.000 1.288 307 I HN 0.348 nan 8.210 nan 0.000 0.444 308 M N 5.293 125.058 119.600 0.274 0.000 2.247 308 M HA 0.345 5.192 4.480 0.611 0.000 0.326 308 M C -0.765 175.819 176.300 0.473 0.000 1.134 308 M CA 0.149 55.661 55.300 0.354 0.000 1.136 308 M CB 1.603 34.361 32.600 0.263 0.000 1.454 308 M HN 0.594 nan 8.290 nan 0.000 0.467 309 W N 0.716 122.124 121.300 0.179 0.000 3.707 309 W HA 0.165 5.191 4.660 0.609 0.000 0.294 309 W C -0.488 176.085 176.519 0.089 0.000 1.248 309 W CA -0.550 56.878 57.345 0.138 0.000 1.217 309 W CB 1.646 31.209 29.460 0.172 0.000 1.306 309 W HN 0.791 nan 8.180 nan 0.000 0.532 310 T N 1.093 115.383 114.554 -0.440 0.000 3.069 310 T HA 0.491 5.208 4.350 0.611 0.000 0.252 310 T C 0.764 175.240 174.700 -0.373 0.000 1.053 310 T CA 0.996 62.874 62.100 -0.370 0.000 0.964 310 T CB 0.629 69.188 68.868 -0.515 0.000 1.005 310 T HN 1.344 nan 8.240 nan 0.000 0.532 311 G N 1.400 109.821 108.800 -0.632 0.000 2.418 311 G HA2 -0.155 4.171 3.960 0.611 0.000 0.206 311 G HA3 -0.155 4.171 3.960 0.611 0.000 0.206 311 G C -0.355 174.361 174.900 -0.306 0.000 1.202 311 G CA 0.039 45.020 45.100 -0.200 0.000 1.061 311 G HN 0.195 nan 8.290 nan 0.000 0.563 312 D N 1.277 121.606 120.400 -0.118 0.000 2.347 312 D HA 0.160 5.166 4.640 0.611 0.000 0.213 312 D C 1.462 177.602 176.300 -0.267 0.000 0.985 312 D CA 1.027 54.936 54.000 -0.151 0.000 0.879 312 D CB 0.238 40.988 40.800 -0.084 0.000 0.919 312 D HN 0.434 nan 8.370 nan 0.000 0.526 313 R N -1.033 119.270 120.500 -0.328 0.000 2.831 313 R HA 0.324 5.031 4.340 0.611 0.000 0.266 313 R C 1.138 177.088 176.300 -0.584 0.000 1.051 313 R CA -0.770 55.091 56.100 -0.397 0.000 0.943 313 R CB 1.324 31.475 30.300 -0.249 0.000 1.228 313 R HN -0.294 nan 8.270 nan 0.000 0.467 314 V N 1.099 120.557 119.914 -0.760 0.000 2.278 314 V HA -0.172 4.314 4.120 0.611 0.000 0.251 314 V C 1.080 176.716 176.094 -0.763 0.000 1.062 314 V CA 1.668 63.435 62.300 -0.887 0.000 1.038 314 V CB -0.280 30.836 31.823 -1.180 0.000 0.646 314 V HN 0.456 nan 8.190 nan 0.000 0.447 315 I N 1.037 121.162 120.570 -0.742 0.000 2.354 315 I HA 0.557 5.094 4.170 0.611 0.000 0.286 315 I C -0.160 175.669 176.117 -0.479 0.000 1.007 315 I CA 0.300 61.175 61.300 -0.708 0.000 1.167 315 I CB 0.745 38.252 38.000 -0.823 0.000 1.320 315 I HN 0.403 nan 8.210 nan 0.000 0.458 316 S N 4.490 119.994 115.700 -0.328 0.000 2.587 316 S HA 0.588 5.425 4.470 0.611 0.000 0.269 316 S C -1.462 173.293 174.600 0.257 0.000 1.154 316 S CA -0.981 57.223 58.200 0.007 0.000 0.824 316 S CB 2.726 65.904 63.200 -0.037 0.000 1.118 316 S HN 0.409 nan 8.310 nan 0.000 0.462 317 D N 1.042 121.624 120.400 0.304 0.000 2.277 317 D HA 0.477 5.484 4.640 0.611 0.000 0.250 317 D C -0.143 176.247 176.300 0.149 0.000 1.032 317 D CA -0.441 53.730 54.000 0.284 0.000 0.947 317 D CB 0.865 41.770 40.800 0.174 0.000 1.159 317 D HN 0.509 nan 8.370 nan 0.000 0.460 318 I N 1.510 122.131 120.570 0.085 0.000 2.325 318 I HA 0.146 4.683 4.170 0.611 0.000 0.291 318 I C 1.103 177.285 176.117 0.109 0.000 1.019 318 I CA -0.380 61.004 61.300 0.140 0.000 1.302 318 I CB 0.167 38.296 38.000 0.215 0.000 1.401 318 I HN 0.297 nan 8.210 nan 0.000 0.485 319 T N 2.933 117.564 114.554 0.128 0.000 2.949 319 T HA 0.449 5.166 4.350 0.611 0.000 0.287 319 T C 1.046 175.817 174.700 0.119 0.000 1.034 319 T CA -0.751 61.413 62.100 0.106 0.000 1.018 319 T CB 2.306 71.230 68.868 0.093 0.000 1.135 319 T HN 0.654 nan 8.240 nan 0.000 0.532 320 R N 0.083 120.642 120.500 0.097 0.000 2.073 320 R HA -0.084 4.623 4.340 0.611 0.000 0.229 320 R C 1.288 177.653 176.300 0.108 0.000 1.120 320 R CA 1.658 57.814 56.100 0.093 0.000 0.967 320 R CB -0.539 29.803 30.300 0.071 0.000 0.862 320 R HN 0.695 nan 8.270 nan 0.000 0.436 321 D N -0.288 120.176 120.400 0.107 0.000 2.144 321 D HA -0.103 4.903 4.640 0.611 0.000 0.199 321 D C 1.702 178.109 176.300 0.178 0.000 0.984 321 D CA 1.549 55.625 54.000 0.127 0.000 0.834 321 D CB -0.463 40.399 40.800 0.103 0.000 0.955 321 D HN 0.526 nan 8.370 nan 0.000 0.465 322 G N 0.646 109.551 108.800 0.174 0.000 2.402 322 G HA2 -0.201 4.126 3.960 0.611 0.000 0.216 322 G HA3 -0.201 4.126 3.960 0.611 0.000 0.216 322 G C 1.703 176.789 174.900 0.309 0.000 1.162 322 G CA 0.143 45.385 45.100 0.236 0.000 0.777 322 G HN 0.308 nan 8.290 nan 0.000 0.539 323 I N 0.762 121.471 120.570 0.232 0.000 2.761 323 I HA -0.053 4.484 4.170 0.611 0.000 0.261 323 I C 2.601 178.787 176.117 0.115 0.000 1.198 323 I CA 0.802 62.212 61.300 0.182 0.000 1.482 323 I CB 0.212 38.310 38.000 0.164 0.000 1.100 323 I HN 0.086 nan 8.210 nan 0.000 0.445 324 S N -0.179 115.600 115.700 0.131 0.000 2.387 324 S HA -0.213 4.624 4.470 0.611 0.000 0.226 324 S C 1.444 176.092 174.600 0.080 0.000 1.026 324 S CA 1.191 59.442 58.200 0.085 0.000 0.972 324 S CB -0.521 62.734 63.200 0.091 0.000 0.814 324 S HN 0.700 nan 8.310 nan 0.000 0.477 325 W N 1.862 123.154 121.300 -0.012 0.000 2.355 325 W HA -0.085 4.940 4.660 0.609 0.000 0.309 325 W C 1.917 178.360 176.519 -0.128 0.000 1.206 325 W CA 0.911 58.242 57.345 -0.024 0.000 1.284 325 W CB -0.335 29.152 29.460 0.045 0.000 1.145 325 W HN 0.225 nan 8.180 nan 0.000 0.502 326 I N 1.499 122.095 120.570 0.044 0.000 2.233 326 I HA -0.272 4.265 4.170 0.611 0.000 0.243 326 I C 1.883 177.774 176.117 -0.377 0.000 1.093 326 I CA 1.869 62.910 61.300 -0.431 0.000 1.380 326 I CB -0.953 36.392 38.000 -1.092 0.000 1.067 326 I HN -0.077 nan 8.210 nan 0.000 0.413 327 N N 1.263 119.838 118.700 -0.210 0.000 2.149 327 N HA -0.244 4.862 4.740 0.611 0.000 0.188 327 N C 1.665 177.079 175.510 -0.160 0.000 1.019 327 N CA 1.727 54.692 53.050 -0.142 0.000 0.857 327 N CB -0.524 37.926 38.487 -0.061 0.000 0.997 327 N HN 0.686 nan 8.380 nan 0.000 0.426 328 E N 0.308 120.391 120.200 -0.196 0.000 2.268 328 E HA -0.103 4.614 4.350 0.611 0.000 0.195 328 E C 1.677 178.131 176.600 -0.244 0.000 0.995 328 E CA 0.829 57.109 56.400 -0.199 0.000 0.836 328 E CB -0.068 29.514 29.700 -0.197 0.000 0.763 328 E HN 0.297 nan 8.360 nan 0.000 0.491 329 R N 0.607 120.909 120.500 -0.331 0.000 2.105 329 R HA 0.173 4.879 4.340 0.611 0.000 0.214 329 R C 2.524 178.696 176.300 -0.213 0.000 1.091 329 R CA 1.034 56.942 56.100 -0.320 0.000 1.007 329 R CB -0.169 29.843 30.300 -0.481 0.000 0.912 329 R HN 0.332 nan 8.270 nan 0.000 0.450 330 I N -1.259 119.190 120.570 -0.202 0.000 3.684 330 I HA 0.131 4.667 4.170 0.611 0.000 0.304 330 I C -0.365 175.704 176.117 -0.080 0.000 1.278 330 I CA 0.054 61.281 61.300 -0.122 0.000 1.272 330 I CB 0.273 38.212 38.000 -0.100 0.000 1.029 330 I HN -0.090 nan 8.210 nan 0.000 0.458 331 K N 2.247 122.591 120.400 -0.092 0.000 3.069 331 K HA -0.197 4.490 4.320 0.611 0.000 0.267 331 K C -0.246 176.337 176.600 -0.029 0.000 1.082 331 K CA 1.220 57.471 56.287 -0.061 0.000 0.782 331 K CB -1.858 30.610 32.500 -0.054 0.000 1.230 331 K HN 0.913 nan 8.250 nan 0.000 0.488 332 R N -2.742 117.745 120.500 -0.022 0.000 2.728 332 R HA 0.473 5.180 4.340 0.611 0.000 0.274 332 R C -3.385 172.928 176.300 0.023 0.000 1.032 332 R CA -1.826 54.283 56.100 0.015 0.000 0.866 332 R CB 1.122 31.448 30.300 0.043 0.000 1.263 332 R HN -0.283 nan 8.270 nan 0.000 0.475 333 P HA 0.183 nan 4.420 nan 0.000 0.281 333 P C -0.593 176.774 177.300 0.112 0.000 1.252 333 P CA -0.148 62.991 63.100 0.065 0.000 0.778 333 P CB 1.250 32.992 31.700 0.071 0.000 0.895 334 A N 3.818 126.698 122.820 0.100 0.000 2.483 334 A HA 0.077 4.764 4.320 0.611 0.000 0.238 334 A C -0.673 177.076 177.584 0.275 0.000 1.070 334 A CA 0.111 52.249 52.037 0.168 0.000 0.770 334 A CB -0.448 18.622 19.000 0.116 0.000 1.008 334 A HN 0.618 nan 8.150 nan 0.000 0.497 335 Y N 3.493 123.911 120.300 0.196 0.000 2.434 335 Y HA 0.372 5.292 4.550 0.617 0.000 0.341 335 Y C -0.108 175.915 175.900 0.204 0.000 0.965 335 Y CA -1.129 57.092 58.100 0.201 0.000 1.205 335 Y CB 0.405 38.975 38.460 0.183 0.000 1.121 335 Y HN 0.486 nan 8.280 nan 0.000 0.507 336 I N 6.459 127.167 120.570 0.230 0.000 2.598 336 I HA -0.175 4.361 4.170 0.611 0.000 0.284 336 I C -0.225 175.945 176.117 0.089 0.000 1.140 336 I CA -0.124 61.249 61.300 0.121 0.000 1.420 336 I CB 0.079 37.989 38.000 -0.150 0.000 1.387 336 I HN 0.719 nan 8.210 nan 0.000 0.553 337 W N 9.584 130.839 121.300 -0.074 0.000 2.347 337 W HA 0.210 5.227 4.660 0.596 0.000 0.321 337 W C -1.256 175.153 176.519 -0.183 0.000 0.971 337 W CA -1.809 55.445 57.345 -0.152 0.000 1.508 337 W CB 0.784 30.116 29.460 -0.213 0.000 1.299 337 W HN 0.562 nan 8.180 nan 0.000 0.399 338 W N 7.491 128.728 121.300 -0.106 0.000 2.358 338 W HA 0.250 5.277 4.660 0.611 0.000 0.307 338 W C 0.297 176.845 176.519 0.048 0.000 1.203 338 W CA -0.515 56.743 57.345 -0.145 0.000 1.279 338 W CB 0.509 29.750 29.460 -0.364 0.000 1.264 338 W HN 0.202 nan 8.180 nan 0.000 0.474 339 N N 6.846 125.338 118.700 -0.347 0.000 3.254 339 N HA 0.078 5.184 4.740 0.611 0.000 0.308 339 N C -1.589 173.556 175.510 -0.608 0.000 1.281 339 N CA 0.218 53.034 53.050 -0.390 0.000 1.212 339 N CB -0.677 37.574 38.487 -0.395 0.000 1.478 339 N HN 0.337 nan 8.380 nan 0.000 0.548 340 F N 0.741 120.117 119.950 -0.956 0.000 2.635 340 F HA 0.361 5.256 4.527 0.612 0.000 0.314 340 F C -2.309 173.165 175.800 -0.543 0.000 1.119 340 F CA -1.761 55.705 58.000 -0.889 0.000 1.000 340 F CB 2.370 40.524 39.000 -1.410 0.000 1.278 340 F HN -0.054 nan 8.300 nan 0.000 0.446 341 P HA 0.043 nan 4.420 nan 0.000 0.256 341 P C 0.215 177.117 177.300 -0.663 0.000 1.384 341 P CA 0.294 62.518 63.100 -1.460 0.000 0.879 341 P CB 0.342 31.320 31.700 -1.203 0.000 1.403 342 V N 2.175 121.853 119.914 -0.393 0.000 2.742 342 V HA -0.105 4.381 4.120 0.611 0.000 0.302 342 V C 1.109 177.057 176.094 -0.244 0.000 1.133 342 V CA 1.758 63.927 62.300 -0.219 0.000 1.284 342 V CB -0.054 31.747 31.823 -0.038 0.000 0.850 342 V HN 0.431 nan 8.190 nan 0.000 0.494 343 S N 2.100 117.630 115.700 -0.283 0.000 2.855 343 S HA 0.181 5.018 4.470 0.611 0.000 0.249 343 S C 0.672 175.093 174.600 -0.299 0.000 1.033 343 S CA 0.081 58.060 58.200 -0.369 0.000 1.038 343 S CB 0.218 63.254 63.200 -0.274 0.000 0.960 343 S HN 0.965 nan 8.310 nan 0.000 0.548 344 D N 1.477 121.805 120.400 -0.119 0.000 2.363 344 D HA -0.113 4.893 4.640 0.611 0.000 0.226 344 D C 1.101 177.441 176.300 0.066 0.000 1.020 344 D CA 0.319 54.328 54.000 0.015 0.000 0.892 344 D CB -0.653 40.240 40.800 0.155 0.000 0.900 344 D HN 0.741 nan 8.370 nan 0.000 0.531 345 Y N -0.673 119.626 120.300 -0.002 0.000 2.445 345 Y HA 0.365 5.281 4.550 0.609 0.000 0.247 345 Y C 0.490 176.395 175.900 0.009 0.000 1.129 345 Y CA -0.591 57.496 58.100 -0.021 0.000 1.251 345 Y CB 0.262 38.703 38.460 -0.032 0.000 1.176 345 Y HN -0.052 nan 8.280 nan 0.000 0.522 346 V N -1.229 118.448 119.914 -0.395 0.000 2.468 346 V HA 0.500 4.986 4.120 0.611 0.000 0.256 346 V C 0.576 176.661 176.094 -0.015 0.000 0.998 346 V CA -0.745 61.440 62.300 -0.192 0.000 1.114 346 V CB 0.407 32.009 31.823 -0.368 0.000 1.378 346 V HN 0.258 nan 8.190 nan 0.000 0.573 347 R N 1.204 121.748 120.500 0.072 0.000 2.280 347 R HA -0.017 4.690 4.340 0.611 0.000 0.207 347 R C 1.391 177.877 176.300 0.309 0.000 1.043 347 R CA 1.302 57.491 56.100 0.148 0.000 1.006 347 R CB 0.105 30.502 30.300 0.163 0.000 0.885 347 R HN 0.870 nan 8.270 nan 0.000 0.467 348 D N -0.823 119.766 120.400 0.315 0.000 2.349 348 D HA -0.078 4.928 4.640 0.611 0.000 0.224 348 D C 0.189 176.765 176.300 0.460 0.000 1.029 348 D CA 0.599 54.819 54.000 0.367 0.000 0.879 348 D CB -0.106 40.807 40.800 0.187 0.000 0.906 348 D HN 0.227 nan 8.370 nan 0.000 0.528 349 H N 0.086 119.307 119.070 0.252 0.000 2.469 349 H HA 0.402 5.325 4.556 0.611 0.000 0.342 349 H C -0.119 175.087 175.328 -0.202 0.000 1.115 349 H CA -0.871 55.234 56.048 0.094 0.000 1.204 349 H CB 2.198 31.968 29.762 0.014 0.000 1.492 349 H HN -0.084 nan 8.280 nan 0.000 0.499 350 L N 3.934 124.920 121.223 -0.394 0.000 2.312 350 L HA 0.286 4.992 4.340 0.611 0.000 0.281 350 L C -0.050 176.692 176.870 -0.214 0.000 1.070 350 L CA -0.604 53.940 54.840 -0.494 0.000 0.805 350 L CB 0.995 42.596 42.059 -0.763 0.000 1.174 350 L HN 0.355 nan 8.230 nan 0.000 0.434 351 L N 5.606 126.718 121.223 -0.184 0.000 2.335 351 L HA 0.339 5.046 4.340 0.611 0.000 0.268 351 L C 0.307 177.158 176.870 -0.032 0.000 1.037 351 L CA -0.073 54.716 54.840 -0.085 0.000 0.895 351 L CB 0.659 42.611 42.059 -0.178 0.000 1.266 351 L HN 0.654 nan 8.230 nan 0.000 0.439 352 L N 1.508 122.771 121.223 0.066 0.000 2.857 352 L HA 0.339 5.045 4.340 0.611 0.000 0.249 352 L C 1.354 178.469 176.870 0.407 0.000 1.172 352 L CA -0.199 54.736 54.840 0.158 0.000 0.980 352 L CB 0.450 42.544 42.059 0.059 0.000 1.299 352 L HN 0.606 nan 8.230 nan 0.000 0.535 353 G N 0.833 109.841 108.800 0.348 0.000 2.588 353 G HA2 0.331 4.657 3.960 0.611 0.000 0.278 353 G HA3 0.331 4.657 3.960 0.611 0.000 0.278 353 G C -2.449 172.545 174.900 0.156 0.000 1.307 353 G CA -0.840 44.362 45.100 0.171 0.000 1.016 353 G HN -0.128 nan 8.290 nan 0.000 0.503 354 P HA 0.126 nan 4.420 nan 0.000 0.270 354 P C -0.276 177.073 177.300 0.082 0.000 1.223 354 P CA -0.275 62.670 63.100 -0.259 0.000 0.785 354 P CB 0.917 32.010 31.700 -1.012 0.000 0.923 355 V N 4.296 124.359 119.914 0.248 0.000 2.408 355 V HA 0.260 4.747 4.120 0.611 0.000 0.267 355 V C 0.028 176.236 176.094 0.191 0.000 1.047 355 V CA 0.505 62.961 62.300 0.259 0.000 0.937 355 V CB -1.049 31.017 31.823 0.405 0.000 0.999 355 V HN 0.624 nan 8.190 nan 0.000 0.472 356 Y N 2.076 122.314 120.300 -0.104 0.000 2.725 356 Y HA 0.824 5.742 4.550 0.613 0.000 0.333 356 Y C 0.646 176.463 175.900 -0.138 0.000 1.242 356 Y CA -0.446 57.574 58.100 -0.133 0.000 1.059 356 Y CB 1.445 39.805 38.460 -0.167 0.000 1.306 356 Y HN 0.711 nan 8.280 nan 0.000 0.454 357 G N 0.716 109.524 108.800 0.014 0.000 2.238 357 G HA2 -0.227 4.100 3.960 0.611 0.000 0.217 357 G HA3 -0.227 4.100 3.960 0.611 0.000 0.217 357 G C -0.788 174.058 174.900 -0.091 0.000 0.996 357 G CA -0.190 44.898 45.100 -0.020 0.000 0.632 357 G HN 0.691 nan 8.290 nan 0.000 0.503 358 N N 1.978 120.507 118.700 -0.284 0.000 2.434 358 N HA 0.336 5.443 4.740 0.611 0.000 0.272 358 N C -0.718 174.716 175.510 -0.127 0.000 1.040 358 N CA -0.357 52.492 53.050 -0.334 0.000 0.956 358 N CB 1.477 39.450 38.487 -0.856 0.000 1.108 358 N HN 0.337 nan 8.380 nan 0.000 0.481 359 D N 1.121 121.525 120.400 0.007 0.000 2.533 359 D HA -0.063 4.944 4.640 0.611 0.000 0.236 359 D C 0.783 177.163 176.300 0.135 0.000 1.137 359 D CA 0.492 54.534 54.000 0.071 0.000 0.867 359 D CB 0.805 41.648 40.800 0.072 0.000 1.170 359 D HN 0.540 nan 8.370 nan 0.000 0.474 360 T N -0.587 114.044 114.554 0.128 0.000 3.144 360 T HA -0.012 4.705 4.350 0.611 0.000 0.249 360 T C 1.329 176.035 174.700 0.009 0.000 1.089 360 T CA 0.493 62.663 62.100 0.116 0.000 0.989 360 T CB -0.175 68.777 68.868 0.140 0.000 0.992 360 T HN 0.409 nan 8.240 nan 0.000 0.540 361 T N -0.319 114.245 114.554 0.018 0.000 3.085 361 T HA 0.322 5.038 4.350 0.611 0.000 0.264 361 T C 1.173 175.867 174.700 -0.011 0.000 1.019 361 T CA -0.475 61.623 62.100 -0.004 0.000 0.910 361 T CB -0.735 68.141 68.868 0.013 0.000 1.059 361 T HN 0.663 nan 8.240 nan 0.000 0.542 362 I N -2.024 118.540 120.570 -0.010 0.000 3.927 362 I HA 0.709 5.246 4.170 0.611 0.000 0.332 362 I C 1.985 178.093 176.117 -0.016 0.000 1.485 362 I CA -0.743 60.563 61.300 0.009 0.000 1.131 362 I CB -0.160 37.873 38.000 0.055 0.000 1.092 362 I HN 0.070 nan 8.210 nan 0.000 0.410 363 A N 2.246 125.020 122.820 -0.077 0.000 1.948 363 A HA -0.192 4.495 4.320 0.611 0.000 0.220 363 A C 2.291 179.839 177.584 -0.060 0.000 1.177 363 A CA 1.715 53.684 52.037 -0.114 0.000 0.636 363 A CB -0.420 18.475 19.000 -0.175 0.000 0.815 363 A HN 0.537 nan 8.150 nan 0.000 0.449 364 K N -0.360 120.017 120.400 -0.038 0.000 2.362 364 K HA -0.061 4.626 4.320 0.611 0.000 0.200 364 K C 0.890 177.492 176.600 0.002 0.000 1.046 364 K CA 1.036 57.311 56.287 -0.019 0.000 0.952 364 K CB 0.074 32.566 32.500 -0.014 0.000 0.753 364 K HN 0.428 nan 8.250 nan 0.000 0.466 365 E N 0.420 120.630 120.200 0.016 0.000 2.479 365 E HA 0.043 4.760 4.350 0.611 0.000 0.193 365 E C 0.474 177.111 176.600 0.061 0.000 1.049 365 E CA 0.286 56.708 56.400 0.037 0.000 0.870 365 E CB 0.090 29.818 29.700 0.048 0.000 0.944 365 E HN 0.424 nan 8.360 nan 0.000 0.492 366 M N -1.900 117.735 119.600 0.059 0.000 2.326 366 M HA 0.506 5.352 4.480 0.611 0.000 0.306 366 M C 0.391 176.727 176.300 0.059 0.000 1.054 366 M CA -0.627 54.727 55.300 0.089 0.000 0.922 366 M CB 2.266 34.947 32.600 0.136 0.000 1.632 366 M HN -0.403 nan 8.290 nan 0.000 0.436 367 S N 1.633 117.390 115.700 0.095 0.000 2.436 367 S HA 0.310 5.147 4.470 0.611 0.000 0.228 367 S C 0.742 175.354 174.600 0.020 0.000 1.014 367 S CA 0.822 59.095 58.200 0.122 0.000 0.950 367 S CB 0.071 63.442 63.200 0.286 0.000 0.784 367 S HN 0.958 nan 8.310 nan 0.000 0.504 368 G N -0.161 108.519 108.800 -0.200 0.000 2.646 368 G HA2 0.592 4.919 3.960 0.611 0.000 0.291 368 G HA3 0.592 4.919 3.960 0.611 0.000 0.291 368 G C -2.120 172.632 174.900 -0.247 0.000 1.445 368 G CA -0.663 44.126 45.100 -0.518 0.000 0.814 368 G HN 0.131 nan 8.290 nan 0.000 0.495 369 F N 1.559 121.361 119.950 -0.246 0.000 2.617 369 F HA 0.584 5.480 4.527 0.615 0.000 0.325 369 F C -0.350 175.456 175.800 0.010 0.000 1.179 369 F CA -0.762 57.214 58.000 -0.040 0.000 0.965 369 F CB 1.929 40.945 39.000 0.027 0.000 1.232 369 F HN 0.588 nan 8.300 nan 0.000 0.461 370 V N 2.063 121.907 119.914 -0.117 0.000 2.823 370 V HA 0.769 5.255 4.120 0.611 0.000 0.312 370 V C -0.761 175.285 176.094 -0.079 0.000 1.072 370 V CA -0.596 61.688 62.300 -0.027 0.000 0.937 370 V CB 1.481 33.266 31.823 -0.063 0.000 1.013 370 V HN 0.745 nan 8.190 nan 0.000 0.430 371 T N 2.596 117.180 114.554 0.050 0.000 2.771 371 T HA 0.394 5.111 4.350 0.611 0.000 0.281 371 T C -0.326 174.325 174.700 -0.082 0.000 0.982 371 T CA -0.375 61.792 62.100 0.113 0.000 0.978 371 T CB 0.661 69.736 68.868 0.345 0.000 0.930 371 T HN 0.977 nan 8.240 nan 0.000 0.447 372 N N 6.521 125.142 118.700 -0.131 0.000 2.401 372 N HA 0.372 5.479 4.740 0.611 0.000 0.255 372 N C -2.276 173.208 175.510 -0.043 0.000 1.110 372 N CA -1.775 51.203 53.050 -0.119 0.000 0.949 372 N CB 0.974 39.549 38.487 0.146 0.000 1.110 372 N HN 0.408 nan 8.380 nan 0.000 0.490 373 P HA 0.272 nan 4.420 nan 0.000 0.301 373 P C -0.217 176.996 177.300 -0.145 0.000 1.309 373 P CA -0.537 62.579 63.100 0.027 0.000 0.782 373 P CB 1.260 33.147 31.700 0.311 0.000 1.282 374 M N 0.079 119.563 119.600 -0.192 0.000 2.202 374 M HA 0.095 4.942 4.480 0.611 0.000 0.316 374 M C 1.883 177.792 176.300 -0.652 0.000 1.138 374 M CA 0.095 55.150 55.300 -0.409 0.000 1.151 374 M CB 0.175 32.633 32.600 -0.236 0.000 1.422 374 M HN 0.460 nan 8.290 nan 0.000 0.471 375 E N 0.117 119.682 120.200 -1.058 0.000 2.333 375 E HA -0.146 4.570 4.350 0.611 0.000 0.198 375 E C -0.229 176.235 176.600 -0.226 0.000 1.007 375 E CA 1.009 56.873 56.400 -0.893 0.000 0.845 375 E CB -0.192 29.090 29.700 -0.697 0.000 0.766 375 E HN 0.510 nan 8.360 nan 0.000 0.507 376 H N 0.626 119.670 119.070 -0.044 0.000 3.004 376 H HA 0.304 5.228 4.556 0.614 0.000 0.267 376 H C 0.712 175.998 175.328 -0.070 0.000 1.165 376 H CA 0.315 56.331 56.048 -0.053 0.000 1.450 376 H CB 1.345 31.014 29.762 -0.155 0.000 1.488 376 H HN 0.255 nan 8.280 nan 0.000 0.478 377 A N 3.872 126.585 122.820 -0.179 0.000 1.854 377 A HA -0.119 4.568 4.320 0.611 0.000 0.214 377 A C 2.142 179.447 177.584 -0.465 0.000 1.192 377 A CA 0.808 52.421 52.037 -0.706 0.000 0.611 377 A CB 0.091 18.229 19.000 -1.436 0.000 0.832 377 A HN 0.527 nan 8.150 nan 0.000 0.442 378 E N 0.456 120.446 120.200 -0.351 0.000 2.077 378 E HA -0.099 4.617 4.350 0.611 0.000 0.193 378 E C 2.274 178.729 176.600 -0.240 0.000 0.989 378 E CA 1.375 57.584 56.400 -0.320 0.000 0.800 378 E CB -0.522 29.024 29.700 -0.257 0.000 0.746 378 E HN 0.534 nan 8.360 nan 0.000 0.452 379 S N 0.930 116.535 115.700 -0.159 0.000 2.442 379 S HA -0.058 4.779 4.470 0.611 0.000 0.236 379 S C 2.014 176.564 174.600 -0.084 0.000 1.007 379 S CA 0.679 58.807 58.200 -0.120 0.000 0.965 379 S CB -0.026 63.100 63.200 -0.123 0.000 0.773 379 S HN 0.117 nan 8.310 nan 0.000 0.504 380 S N 1.052 116.713 115.700 -0.066 0.000 2.522 380 S HA 0.091 4.928 4.470 0.611 0.000 0.227 380 S C 1.610 176.242 174.600 0.055 0.000 0.986 380 S CA 0.354 58.564 58.200 0.016 0.000 0.929 380 S CB 0.002 63.285 63.200 0.138 0.000 0.769 380 S HN 0.475 nan 8.310 nan 0.000 0.529 381 K N 1.226 121.580 120.400 -0.076 0.000 2.209 381 K HA -0.009 4.678 4.320 0.611 0.000 0.204 381 K C 1.653 178.348 176.600 0.158 0.000 1.048 381 K CA 0.901 57.137 56.287 -0.086 0.000 0.940 381 K CB -0.323 31.795 32.500 -0.636 0.000 0.729 381 K HN 0.362 nan 8.250 nan 0.000 0.451 382 I N 1.144 121.762 120.570 0.081 0.000 2.069 382 I HA -0.358 4.179 4.170 0.611 0.000 0.237 382 I C 2.537 178.852 176.117 0.330 0.000 1.053 382 I CA 1.629 63.014 61.300 0.141 0.000 1.311 382 I CB -0.479 37.578 38.000 0.096 0.000 1.030 382 I HN 0.168 nan 8.210 nan 0.000 0.398 383 A N 0.603 123.630 122.820 0.345 0.000 1.930 383 A HA -0.133 4.553 4.320 0.611 0.000 0.217 383 A C 2.301 180.169 177.584 0.473 0.000 1.175 383 A CA 1.370 53.684 52.037 0.462 0.000 0.627 383 A CB -0.817 18.429 19.000 0.410 0.000 0.815 383 A HN 0.404 nan 8.150 nan 0.000 0.443 384 I N -1.968 118.863 120.570 0.436 0.000 2.163 384 I HA -0.297 4.239 4.170 0.611 0.000 0.243 384 I C 2.472 178.891 176.117 0.504 0.000 1.085 384 I CA 1.965 63.550 61.300 0.474 0.000 1.347 384 I CB -0.441 37.880 38.000 0.534 0.000 1.044 384 I HN 0.565 nan 8.210 nan 0.000 0.408 385 Y N 1.316 121.882 120.300 0.444 0.000 2.224 385 Y HA -0.285 4.631 4.550 0.610 0.000 0.289 385 Y C 2.720 178.764 175.900 0.240 0.000 1.146 385 Y CA 1.936 60.208 58.100 0.286 0.000 1.182 385 Y CB -0.021 38.638 38.460 0.331 0.000 0.983 385 Y HN 0.070 nan 8.280 nan 0.000 0.524 386 S N -0.677 115.366 115.700 0.571 0.000 2.368 386 S HA -0.161 4.676 4.470 0.611 0.000 0.224 386 S C 2.011 176.801 174.600 0.317 0.000 1.029 386 S CA 1.253 59.765 58.200 0.520 0.000 0.988 386 S CB -0.542 62.996 63.200 0.565 0.000 0.838 386 S HN 0.324 nan 8.310 nan 0.000 0.462 387 V N 2.208 122.300 119.914 0.296 0.000 2.343 387 V HA -0.183 4.304 4.120 0.611 0.000 0.247 387 V C 2.680 178.854 176.094 0.133 0.000 1.051 387 V CA 1.588 64.011 62.300 0.205 0.000 1.036 387 V CB -1.248 30.817 31.823 0.404 0.000 0.654 387 V HN 0.529 nan 8.190 nan 0.000 0.451 388 A N -0.613 122.280 122.820 0.122 0.000 1.917 388 A HA -0.286 4.401 4.320 0.611 0.000 0.219 388 A C 2.567 180.144 177.584 -0.013 0.000 1.182 388 A CA 2.507 54.555 52.037 0.018 0.000 0.633 388 A CB -0.855 18.087 19.000 -0.096 0.000 0.819 388 A HN 0.488 nan 8.150 nan 0.000 0.448 389 S N -2.047 113.652 115.700 -0.002 0.000 2.345 389 S HA -0.193 4.644 4.470 0.611 0.000 0.220 389 S C 1.920 176.585 174.600 0.108 0.000 1.031 389 S CA 1.626 59.862 58.200 0.060 0.000 0.996 389 S CB -0.571 62.748 63.200 0.198 0.000 0.882 389 S HN 0.694 nan 8.310 nan 0.000 0.445 390 Y N 2.033 122.212 120.300 -0.202 0.000 2.128 390 Y HA -0.082 4.834 4.550 0.610 0.000 0.284 390 Y C 2.330 178.010 175.900 -0.367 0.000 1.154 390 Y CA 1.601 59.359 58.100 -0.569 0.000 1.149 390 Y CB -0.953 36.788 38.460 -1.198 0.000 0.976 390 Y HN 0.288 nan 8.280 nan 0.000 0.505 391 A N 0.438 123.022 122.820 -0.394 0.000 1.968 391 A HA -0.153 4.534 4.320 0.611 0.000 0.217 391 A C 2.227 179.663 177.584 -0.246 0.000 1.169 391 A CA 1.168 52.951 52.037 -0.423 0.000 0.638 391 A CB -1.457 17.472 19.000 -0.119 0.000 0.812 391 A HN 0.851 nan 8.150 nan 0.000 0.446 392 W N 0.377 121.510 121.300 -0.277 0.000 2.408 392 W HA 0.004 5.030 4.660 0.610 0.000 0.311 392 W C -0.054 176.310 176.519 -0.258 0.000 1.190 392 W CA 1.531 58.737 57.345 -0.232 0.000 1.321 392 W CB -0.046 29.288 29.460 -0.210 0.000 1.143 392 W HN 0.361 nan 8.180 nan 0.000 0.501 393 N N 0.493 119.198 118.700 0.008 0.000 2.790 393 N HA 0.170 5.277 4.740 0.611 0.000 0.256 393 N C -2.059 173.381 175.510 -0.117 0.000 1.409 393 N CA -1.756 51.246 53.050 -0.079 0.000 0.799 393 N CB 0.853 39.384 38.487 0.074 0.000 1.170 393 N HN -0.139 nan 8.380 nan 0.000 0.507 394 P HA -0.046 nan 4.420 nan 0.000 0.221 394 P C 1.037 178.304 177.300 -0.055 0.000 1.150 394 P CA 0.695 63.605 63.100 -0.316 0.000 0.800 394 P CB 0.333 31.672 31.700 -0.602 0.000 0.787 395 A N 0.438 123.214 122.820 -0.073 0.000 2.019 395 A HA -0.132 4.555 4.320 0.611 0.000 0.219 395 A C 1.981 179.577 177.584 0.019 0.000 1.164 395 A CA 1.411 53.434 52.037 -0.023 0.000 0.644 395 A CB -0.832 18.140 19.000 -0.048 0.000 0.805 395 A HN 0.185 nan 8.150 nan 0.000 0.449 396 K N -1.573 118.846 120.400 0.031 0.000 2.399 396 K HA 0.137 4.824 4.320 0.611 0.000 0.204 396 K C -0.640 176.012 176.600 0.086 0.000 1.023 396 K CA -0.462 55.850 56.287 0.042 0.000 1.127 396 K CB 0.242 32.754 32.500 0.020 0.000 0.856 396 K HN 0.478 nan 8.250 nan 0.000 0.514 397 Y N 2.514 122.826 120.300 0.020 0.000 2.544 397 Y HA -0.029 4.889 4.550 0.612 0.000 0.330 397 Y C -0.238 175.703 175.900 0.069 0.000 1.136 397 Y CA -0.361 57.777 58.100 0.062 0.000 1.417 397 Y CB 0.352 38.892 38.460 0.134 0.000 1.229 397 Y HN -0.013 nan 8.280 nan 0.000 0.532 398 D N 5.096 125.148 120.400 -0.580 0.000 2.446 398 D HA 0.093 5.100 4.640 0.611 0.000 0.251 398 D C 0.953 176.869 176.300 -0.641 0.000 1.137 398 D CA 0.173 53.927 54.000 -0.411 0.000 0.890 398 D CB 1.114 41.828 40.800 -0.142 0.000 1.071 398 D HN 0.803 nan 8.370 nan 0.000 0.528 399 T N 0.781 114.949 114.554 -0.643 0.000 2.635 399 T HA -0.218 4.499 4.350 0.611 0.000 0.267 399 T C 1.755 176.297 174.700 -0.264 0.000 1.040 399 T CA 1.007 62.807 62.100 -0.499 0.000 1.156 399 T CB -0.587 68.085 68.868 -0.327 0.000 0.863 399 T HN 0.499 nan 8.240 nan 0.000 0.430 400 W N 1.325 122.586 121.300 -0.066 0.000 2.409 400 W HA 0.175 5.203 4.660 0.613 0.000 0.299 400 W C 3.045 179.659 176.519 0.158 0.000 1.203 400 W CA 0.338 57.713 57.345 0.049 0.000 1.298 400 W CB -0.350 29.099 29.460 -0.018 0.000 1.127 400 W HN 0.213 nan 8.180 nan 0.000 0.528 401 Q N 0.006 119.966 119.800 0.266 0.000 2.119 401 Q HA -0.125 4.581 4.340 0.611 0.000 0.201 401 Q C 1.953 178.069 176.000 0.194 0.000 0.972 401 Q CA 2.299 58.220 55.803 0.197 0.000 0.847 401 Q CB -0.734 28.068 28.738 0.106 0.000 0.903 401 Q HN 0.096 nan 8.270 nan 0.000 0.433 402 T N -0.615 114.036 114.554 0.162 0.000 2.857 402 T HA -0.131 4.585 4.350 0.611 0.000 0.266 402 T C 1.017 175.915 174.700 0.331 0.000 1.048 402 T CA 1.024 63.281 62.100 0.262 0.000 1.139 402 T CB -0.516 68.493 68.868 0.234 0.000 0.874 402 T HN 0.526 nan 8.240 nan 0.000 0.455 403 W N 2.491 123.856 121.300 0.108 0.000 2.333 403 W HA -0.167 4.859 4.660 0.610 0.000 0.316 403 W C 2.060 178.621 176.519 0.070 0.000 1.215 403 W CA 1.274 58.673 57.345 0.090 0.000 1.278 403 W CB -0.194 29.286 29.460 0.033 0.000 1.154 403 W HN 0.128 nan 8.180 nan 0.000 0.486 404 K N -0.227 120.277 120.400 0.173 0.000 2.063 404 K HA -0.206 4.481 4.320 0.611 0.000 0.208 404 K C 1.624 178.145 176.600 -0.131 0.000 1.048 404 K CA 1.855 58.102 56.287 -0.068 0.000 0.928 404 K CB -0.572 32.002 32.500 0.123 0.000 0.713 404 K HN 0.077 nan 8.250 nan 0.000 0.442 405 D N 0.827 121.211 120.400 -0.028 0.000 2.104 405 D HA -0.164 4.843 4.640 0.611 0.000 0.194 405 D C 1.920 177.968 176.300 -0.421 0.000 0.994 405 D CA 1.511 55.474 54.000 -0.062 0.000 0.830 405 D CB -0.329 40.579 40.800 0.180 0.000 0.959 405 D HN 0.233 nan 8.370 nan 0.000 0.452 406 A N 0.738 123.132 122.820 -0.711 0.000 1.883 406 A HA -0.175 4.512 4.320 0.611 0.000 0.217 406 A C 2.418 179.667 177.584 -0.558 0.000 1.186 406 A CA 1.117 52.477 52.037 -1.128 0.000 0.624 406 A CB -0.776 17.890 19.000 -0.556 0.000 0.822 406 A HN 0.216 nan 8.150 nan 0.000 0.444 407 I N -1.439 118.859 120.570 -0.454 0.000 2.252 407 I HA -0.218 4.318 4.170 0.611 0.000 0.245 407 I C 2.725 178.681 176.117 -0.269 0.000 1.102 407 I CA 1.628 62.698 61.300 -0.382 0.000 1.385 407 I CB -0.258 37.425 38.000 -0.527 0.000 1.064 407 I HN 0.332 nan 8.210 nan 0.000 0.414 408 R N 0.314 120.672 120.500 -0.238 0.000 2.115 408 R HA -0.134 4.573 4.340 0.611 0.000 0.230 408 R C 2.182 178.405 176.300 -0.128 0.000 1.111 408 R CA 1.785 57.794 56.100 -0.152 0.000 0.976 408 R CB -0.129 30.105 30.300 -0.109 0.000 0.870 408 R HN 0.266 nan 8.270 nan 0.000 0.445 409 T N 0.476 114.931 114.554 -0.164 0.000 2.812 409 T HA -0.030 4.687 4.350 0.611 0.000 0.264 409 T C 1.728 176.406 174.700 -0.038 0.000 1.042 409 T CA 1.277 63.333 62.100 -0.074 0.000 1.140 409 T CB -0.041 68.798 68.868 -0.049 0.000 0.870 409 T HN 0.163 nan 8.240 nan 0.000 0.445 410 I N -0.130 120.383 120.570 -0.095 0.000 2.286 410 I HA 0.029 4.566 4.170 0.611 0.000 0.245 410 I C 0.659 176.709 176.117 -0.111 0.000 1.104 410 I CA 0.883 62.122 61.300 -0.102 0.000 1.397 410 I CB 0.218 38.119 38.000 -0.164 0.000 1.072 410 I HN 0.102 nan 8.210 nan 0.000 0.417 411 L N 1.371 122.522 121.223 -0.121 0.000 2.511 411 L HA 0.335 5.042 4.340 0.611 0.000 0.252 411 L C -1.891 174.922 176.870 -0.094 0.000 1.542 411 L CA -1.306 53.469 54.840 -0.108 0.000 0.822 411 L CB 0.721 42.707 42.059 -0.123 0.000 1.050 411 L HN -0.206 nan 8.230 nan 0.000 0.516 412 P HA -0.165 nan 4.420 nan 0.000 0.216 412 P C 1.332 178.598 177.300 -0.058 0.000 1.150 412 P CA 1.593 64.655 63.100 -0.065 0.000 0.837 412 P CB 0.191 31.861 31.700 -0.050 0.000 0.786 413 S N -0.813 114.853 115.700 -0.056 0.000 2.481 413 S HA 0.158 4.995 4.470 0.611 0.000 0.231 413 S C 1.493 176.063 174.600 -0.050 0.000 0.996 413 S CA 0.689 58.859 58.200 -0.049 0.000 0.942 413 S CB -0.587 62.585 63.200 -0.047 0.000 0.768 413 S HN 0.178 nan 8.310 nan 0.000 0.520 414 A N -0.172 122.610 122.820 -0.062 0.000 2.843 414 A HA 0.863 5.550 4.320 0.611 0.000 0.248 414 A C 1.248 178.790 177.584 -0.070 0.000 0.904 414 A CA 0.082 52.082 52.037 -0.061 0.000 1.091 414 A CB -0.298 18.662 19.000 -0.067 0.000 1.208 414 A HN 0.461 nan 8.150 nan 0.000 0.476 415 A N 0.399 123.174 122.820 -0.074 0.000 1.877 415 A HA -0.110 4.576 4.320 0.611 0.000 0.216 415 A C 1.707 179.240 177.584 -0.085 0.000 1.186 415 A CA 1.923 53.900 52.037 -0.100 0.000 0.620 415 A CB -0.307 18.631 19.000 -0.102 0.000 0.822 415 A HN 0.589 nan 8.150 nan 0.000 0.443 416 E N -0.402 119.773 120.200 -0.043 0.000 2.110 416 E HA -0.187 4.530 4.350 0.611 0.000 0.193 416 E C 1.993 178.605 176.600 0.019 0.000 0.988 416 E CA 1.442 57.839 56.400 -0.006 0.000 0.804 416 E CB -0.104 29.606 29.700 0.017 0.000 0.745 416 E HN 0.686 nan 8.360 nan 0.000 0.458 417 E N 0.432 120.636 120.200 0.007 0.000 2.072 417 E HA -0.176 4.541 4.350 0.611 0.000 0.191 417 E C 1.848 178.466 176.600 0.029 0.000 0.985 417 E CA 0.549 56.965 56.400 0.028 0.000 0.801 417 E CB -0.150 29.548 29.700 -0.003 0.000 0.750 417 E HN 0.095 nan 8.360 nan 0.000 0.452 418 L N 1.355 122.560 121.223 -0.029 0.000 2.046 418 L HA -0.152 4.555 4.340 0.611 0.000 0.208 418 L C 1.828 178.692 176.870 -0.010 0.000 1.077 418 L CA 1.844 56.666 54.840 -0.031 0.000 0.747 418 L CB -0.415 41.581 42.059 -0.106 0.000 0.896 418 L HN 0.099 nan 8.230 nan 0.000 0.432 419 E N -1.200 118.952 120.200 -0.080 0.000 2.070 419 E HA -0.328 4.388 4.350 0.611 0.000 0.197 419 E C 2.353 179.058 176.600 0.176 0.000 1.004 419 E CA 1.746 58.109 56.400 -0.062 0.000 0.805 419 E CB -0.491 29.179 29.700 -0.050 0.000 0.744 419 E HN 0.722 nan 8.360 nan 0.000 0.451 420 C N 0.305 119.708 119.300 0.172 0.000 2.413 420 C HA -0.187 4.640 4.460 0.611 0.000 0.277 420 C C 2.494 177.675 174.990 0.318 0.000 1.228 420 C CA 0.837 60.013 59.018 0.264 0.000 1.731 420 C CB -1.234 26.678 27.740 0.287 0.000 2.042 420 C HN 0.487 nan 8.230 nan 0.000 0.468 421 F N 2.139 122.093 119.950 0.007 0.000 2.095 421 F HA -0.021 4.872 4.527 0.610 0.000 0.298 421 F C 2.326 178.053 175.800 -0.121 0.000 1.104 421 F CA 2.072 59.868 58.000 -0.339 0.000 1.232 421 F CB -0.767 37.953 39.000 -0.467 0.000 0.987 421 F HN 0.280 nan 8.300 nan 0.000 0.475 422 A N -0.001 122.838 122.820 0.031 0.000 1.902 422 A HA -0.229 4.458 4.320 0.611 0.000 0.217 422 A C 2.177 179.878 177.584 0.195 0.000 1.181 422 A CA 1.854 53.964 52.037 0.122 0.000 0.623 422 A CB -0.957 18.253 19.000 0.349 0.000 0.818 422 A HN 0.499 nan 8.150 nan 0.000 0.443 423 M N -0.363 119.375 119.600 0.231 0.000 2.195 423 M HA -0.152 4.694 4.480 0.611 0.000 0.260 423 M C 1.005 177.165 176.300 -0.233 0.000 1.066 423 M CA 1.630 56.909 55.300 -0.036 0.000 1.089 423 M CB -0.539 31.935 32.600 -0.210 0.000 1.377 423 M HN 0.518 nan 8.290 nan 0.000 0.411 424 H N -1.067 118.084 119.070 0.136 0.000 2.505 424 H HA 0.407 5.329 4.556 0.611 0.000 0.286 424 H C -0.297 175.044 175.328 0.023 0.000 1.072 424 H CA -0.040 56.092 56.048 0.140 0.000 1.141 424 H CB -0.128 29.830 29.762 0.328 0.000 1.550 424 H HN 0.367 nan 8.280 nan 0.000 0.547 425 N N 0.802 119.475 118.700 -0.045 0.000 2.752 425 N HA 0.054 5.160 4.740 0.611 0.000 0.260 425 N C 0.192 175.684 175.510 -0.030 0.000 1.562 425 N CA 0.173 53.143 53.050 -0.133 0.000 0.788 425 N CB 1.443 39.614 38.487 -0.527 0.000 1.192 425 N HN 0.222 nan 8.380 nan 0.000 0.503 426 S N -2.001 113.743 115.700 0.072 0.000 2.648 426 S HA 0.081 4.918 4.470 0.611 0.000 0.270 426 S C 0.170 174.858 174.600 0.147 0.000 1.082 426 S CA -0.190 58.081 58.200 0.119 0.000 1.116 426 S CB 0.871 64.133 63.200 0.105 0.000 1.040 426 S HN 0.188 nan 8.310 nan 0.000 0.572 427 D N 0.886 121.370 120.400 0.140 0.000 2.312 427 D HA 0.509 5.516 4.640 0.611 0.000 0.248 427 D C 0.717 177.069 176.300 0.087 0.000 1.086 427 D CA -0.506 53.563 54.000 0.115 0.000 0.948 427 D CB 1.080 41.946 40.800 0.110 0.000 1.162 427 D HN 0.058 nan 8.370 nan 0.000 0.446 428 L N 1.264 122.467 121.223 -0.033 0.000 2.477 428 L HA 0.362 5.068 4.340 0.611 0.000 0.220 428 L C 1.433 177.949 176.870 -0.590 0.000 1.106 428 L CA 0.784 55.456 54.840 -0.281 0.000 0.851 428 L CB -0.898 41.115 42.059 -0.076 0.000 0.994 428 L HN 0.750 nan 8.230 nan 0.000 0.462 429 G N -0.190 108.480 108.800 -0.217 0.000 2.829 429 G HA2 -0.164 4.163 3.960 0.611 0.000 0.628 429 G HA3 -0.164 4.163 3.960 0.611 0.000 0.628 429 G C -2.667 172.210 174.900 -0.040 0.000 1.412 429 G CA -0.810 44.240 45.100 -0.083 0.000 0.864 429 G HN 0.033 nan 8.290 nan 0.000 0.544 430 P HA 0.374 nan 4.420 nan 0.000 0.271 430 P C -0.109 177.216 177.300 0.042 0.000 1.218 430 P CA -0.038 63.084 63.100 0.038 0.000 0.780 430 P CB 0.771 32.498 31.700 0.046 0.000 0.901 431 N N -1.158 117.582 118.700 0.065 0.000 2.710 431 N HA 0.385 5.492 4.740 0.611 0.000 0.257 431 N C 0.889 176.428 175.510 0.047 0.000 1.327 431 N CA -0.990 52.110 53.050 0.084 0.000 0.861 431 N CB 0.004 38.603 38.487 0.185 0.000 1.532 431 N HN 0.204 nan 8.380 nan 0.000 0.499 432 G N -1.068 107.713 108.800 -0.032 0.000 2.498 432 G HA2 -0.220 4.106 3.960 0.611 0.000 0.219 432 G HA3 -0.220 4.106 3.960 0.611 0.000 0.219 432 G C 0.445 175.277 174.900 -0.115 0.000 1.119 432 G CA 0.726 45.763 45.100 -0.106 0.000 0.766 432 G HN 0.680 nan 8.290 nan 0.000 0.552 433 H N 0.004 119.053 119.070 -0.036 0.000 2.551 433 H HA 0.152 5.074 4.556 0.609 0.000 0.266 433 H C 2.309 177.641 175.328 0.007 0.000 0.964 433 H CA 0.199 56.184 56.048 -0.104 0.000 1.180 433 H CB 0.031 29.590 29.762 -0.338 0.000 1.408 433 H HN 0.374 nan 8.280 nan 0.000 0.563 434 G N 0.560 109.457 108.800 0.163 0.000 2.179 434 G HA2 -0.321 4.005 3.960 0.611 0.000 0.257 434 G HA3 -0.321 4.005 3.960 0.611 0.000 0.257 434 G C -0.163 174.845 174.900 0.179 0.000 1.010 434 G CA 0.507 45.687 45.100 0.133 0.000 0.736 434 G HN 0.504 nan 8.290 nan 0.000 0.513 435 Y N 1.307 121.662 120.300 0.093 0.000 2.328 435 Y HA 0.731 5.649 4.550 0.614 0.000 0.337 435 Y C 0.411 176.359 175.900 0.080 0.000 1.008 435 Y CA -1.155 56.990 58.100 0.076 0.000 1.129 435 Y CB 0.782 39.297 38.460 0.090 0.000 1.185 435 Y HN 0.168 nan 8.280 nan 0.000 0.476 436 R N 4.886 125.183 120.500 -0.338 0.000 2.837 436 R HA 0.603 5.310 4.340 0.611 0.000 0.271 436 R C -0.999 175.095 176.300 -0.343 0.000 0.993 436 R CA -1.110 54.865 56.100 -0.208 0.000 0.931 436 R CB 2.115 32.363 30.300 -0.087 0.000 1.206 436 R HN 0.709 nan 8.270 nan 0.000 0.474 437 R N 0.743 121.171 120.500 -0.121 0.000 2.837 437 R HA 0.376 5.083 4.340 0.611 0.000 0.271 437 R C -0.320 176.020 176.300 0.068 0.000 0.993 437 R CA -0.923 55.162 56.100 -0.026 0.000 0.931 437 R CB 1.759 32.074 30.300 0.024 0.000 1.206 437 R HN 0.591 nan 8.270 nan 0.000 0.474 438 E N 1.387 121.664 120.200 0.128 0.000 2.392 438 E HA 0.126 4.843 4.350 0.611 0.000 0.259 438 E C -0.470 176.178 176.600 0.080 0.000 1.108 438 E CA 0.175 56.621 56.400 0.077 0.000 0.916 438 E CB 0.926 30.645 29.700 0.031 0.000 0.989 438 E HN 0.368 nan 8.360 nan 0.000 0.432 439 E N 0.052 120.301 120.200 0.083 0.000 2.363 439 E HA 0.114 4.831 4.350 0.611 0.000 0.281 439 E C -1.186 175.485 176.600 0.118 0.000 0.953 439 E CA -0.395 56.066 56.400 0.100 0.000 0.778 439 E CB 1.168 30.945 29.700 0.128 0.000 1.220 439 E HN 0.433 nan 8.360 nan 0.000 0.431 440 S N 2.383 118.161 115.700 0.130 0.000 3.587 440 S HA -0.253 4.584 4.470 0.611 0.000 0.337 440 S C 0.879 175.548 174.600 0.116 0.000 1.119 440 S CA 1.240 59.576 58.200 0.226 0.000 0.976 440 S CB -1.250 62.174 63.200 0.372 0.000 0.922 440 S HN 0.614 nan 8.310 nan 0.000 0.503 441 M N 1.079 120.702 119.600 0.038 0.000 2.117 441 M HA -0.071 4.775 4.480 0.611 0.000 0.262 441 M C 1.846 178.135 176.300 -0.018 0.000 1.065 441 M CA 1.762 57.062 55.300 0.001 0.000 1.114 441 M CB -0.496 32.081 32.600 -0.037 0.000 1.361 441 M HN 0.142 nan 8.290 nan 0.000 0.408 442 D N 0.718 121.094 120.400 -0.040 0.000 2.116 442 D HA -0.148 4.858 4.640 0.611 0.000 0.193 442 D C 1.844 178.145 176.300 0.001 0.000 0.998 442 D CA 1.723 55.699 54.000 -0.040 0.000 0.836 442 D CB -0.441 40.335 40.800 -0.040 0.000 0.951 442 D HN 0.611 nan 8.370 nan 0.000 0.449 443 I N -1.639 118.957 120.570 0.042 0.000 3.684 443 I HA 0.058 4.594 4.170 0.611 0.000 0.304 443 I C 1.911 178.040 176.117 0.019 0.000 1.278 443 I CA 0.327 61.639 61.300 0.021 0.000 1.272 443 I CB -0.074 37.933 38.000 0.011 0.000 1.029 443 I HN -0.209 nan 8.210 nan 0.000 0.458 444 Q N 2.109 121.930 119.800 0.036 0.000 2.096 444 Q HA -0.125 4.582 4.340 0.611 0.000 0.204 444 Q C -0.360 175.667 176.000 0.044 0.000 0.982 444 Q CA 2.356 58.185 55.803 0.044 0.000 0.850 444 Q CB -1.087 27.678 28.738 0.045 0.000 0.901 444 Q HN 0.416 nan 8.270 nan 0.000 0.422 445 P HA -0.095 nan 4.420 nan 0.000 0.216 445 P C 0.952 178.287 177.300 0.059 0.000 1.153 445 P CA 1.878 65.004 63.100 0.042 0.000 0.848 445 P CB -0.307 31.409 31.700 0.026 0.000 0.787 446 A N 0.490 123.336 122.820 0.043 0.000 1.902 446 A HA -0.069 4.618 4.320 0.611 0.000 0.217 446 A C 2.464 180.102 177.584 0.091 0.000 1.181 446 A CA 2.197 54.267 52.037 0.055 0.000 0.623 446 A CB -1.529 17.470 19.000 -0.002 0.000 0.818 446 A HN 0.218 nan 8.150 nan 0.000 0.443 447 A N -0.393 122.463 122.820 0.060 0.000 1.851 447 A HA -0.218 4.469 4.320 0.611 0.000 0.216 447 A C 2.036 179.727 177.584 0.177 0.000 1.195 447 A CA 1.875 53.971 52.037 0.099 0.000 0.622 447 A CB -0.683 18.354 19.000 0.063 0.000 0.831 447 A HN 0.619 nan 8.150 nan 0.000 0.444 448 E N -0.728 119.551 120.200 0.131 0.000 2.077 448 E HA -0.193 4.524 4.350 0.611 0.000 0.193 448 E C 2.367 179.054 176.600 0.146 0.000 0.989 448 E CA 0.932 57.409 56.400 0.128 0.000 0.800 448 E CB -0.076 29.679 29.700 0.093 0.000 0.746 448 E HN 0.502 nan 8.360 nan 0.000 0.452 449 R N -0.459 120.132 120.500 0.152 0.000 2.081 449 R HA -0.164 4.543 4.340 0.611 0.000 0.235 449 R C 2.327 178.760 176.300 0.222 0.000 1.131 449 R CA 1.489 57.688 56.100 0.166 0.000 0.960 449 R CB -0.435 29.959 30.300 0.157 0.000 0.856 449 R HN 0.249 nan 8.270 nan 0.000 0.436 450 F N 1.122 121.140 119.950 0.114 0.000 2.102 450 F HA -0.203 4.690 4.527 0.611 0.000 0.298 450 F C 2.004 177.914 175.800 0.183 0.000 1.105 450 F CA 1.162 59.239 58.000 0.128 0.000 1.239 450 F CB -0.267 38.742 39.000 0.014 0.000 0.991 450 F HN -0.071 nan 8.300 nan 0.000 0.474 451 L N 1.054 122.379 121.223 0.169 0.000 2.044 451 L HA -0.107 4.600 4.340 0.611 0.000 0.205 451 L C 2.426 179.364 176.870 0.114 0.000 1.075 451 L CA 2.040 56.955 54.840 0.125 0.000 0.747 451 L CB -1.332 40.849 42.059 0.203 0.000 0.903 451 L HN 0.188 nan 8.230 nan 0.000 0.435 452 K N -0.350 120.119 120.400 0.114 0.000 2.044 452 K HA -0.184 4.503 4.320 0.611 0.000 0.210 452 K C 1.964 178.619 176.600 0.093 0.000 1.049 452 K CA 1.888 58.233 56.287 0.097 0.000 0.927 452 K CB -0.413 32.141 32.500 0.090 0.000 0.713 452 K HN 0.382 nan 8.250 nan 0.000 0.443 453 A N -0.221 122.661 122.820 0.103 0.000 1.898 453 A HA -0.077 4.609 4.320 0.611 0.000 0.216 453 A C 2.122 179.791 177.584 0.142 0.000 1.181 453 A CA 1.307 53.413 52.037 0.114 0.000 0.620 453 A CB -0.842 18.249 19.000 0.152 0.000 0.819 453 A HN 0.466 nan 8.150 nan 0.000 0.442 454 F N 0.607 120.521 119.950 -0.061 0.000 2.075 454 F HA -0.121 4.773 4.527 0.611 0.000 0.297 454 F C 2.207 178.096 175.800 0.149 0.000 1.113 454 F CA 2.178 60.171 58.000 -0.012 0.000 1.218 454 F CB -0.308 38.513 39.000 -0.298 0.000 0.984 454 F HN 0.156 nan 8.300 nan 0.000 0.472 455 K N 0.214 120.667 120.400 0.089 0.000 2.002 455 K HA -0.241 4.446 4.320 0.611 0.000 0.209 455 K C 2.209 178.848 176.600 0.066 0.000 1.048 455 K CA 1.903 58.213 56.287 0.038 0.000 0.930 455 K CB -0.338 32.202 32.500 0.067 0.000 0.714 455 K HN 0.579 nan 8.250 nan 0.000 0.438 456 E N -1.330 118.902 120.200 0.052 0.000 2.152 456 E HA -0.089 4.628 4.350 0.611 0.000 0.192 456 E C 0.948 177.548 176.600 0.000 0.000 0.983 456 E CA 1.206 57.626 56.400 0.033 0.000 0.818 456 E CB 0.194 29.913 29.700 0.031 0.000 0.758 456 E HN 0.397 nan 8.360 nan 0.000 0.467 457 G N 0.877 109.665 108.800 -0.021 0.000 2.173 457 G HA2 -0.162 4.165 3.960 0.611 0.000 0.142 457 G HA3 -0.162 4.165 3.960 0.611 0.000 0.142 457 G C -0.153 174.707 174.900 -0.067 0.000 1.019 457 G CA -0.164 44.880 45.100 -0.094 0.000 0.699 457 G HN 0.131 nan 8.290 nan 0.000 0.495 458 K N 0.544 120.937 120.400 -0.012 0.000 2.087 458 K HA 0.368 5.055 4.320 0.611 0.000 0.255 458 K C 0.166 176.776 176.600 0.017 0.000 0.988 458 K CA -0.859 55.427 56.287 -0.003 0.000 0.915 458 K CB 0.551 33.061 32.500 0.018 0.000 1.043 458 K HN 0.075 nan 8.250 nan 0.000 0.457 459 N N 1.999 120.681 118.700 -0.030 0.000 2.458 459 N HA -0.038 5.069 4.740 0.611 0.000 0.258 459 N C -0.810 174.687 175.510 -0.021 0.000 1.219 459 N CA 0.429 53.417 53.050 -0.105 0.000 0.902 459 N CB 0.329 38.729 38.487 -0.145 0.000 1.076 459 N HN 0.326 nan 8.380 nan 0.000 0.455 460 Y N -0.384 119.982 120.300 0.111 0.000 2.316 460 Y HA 0.348 5.265 4.550 0.611 0.000 0.324 460 Y C 0.459 176.453 175.900 0.157 0.000 1.267 460 Y CA -1.317 56.877 58.100 0.156 0.000 1.311 460 Y CB 0.378 38.981 38.460 0.240 0.000 1.267 460 Y HN 0.301 nan 8.280 nan 0.000 0.516 461 D N 2.019 122.652 120.400 0.388 0.000 2.348 461 D HA 0.002 5.009 4.640 0.611 0.000 0.253 461 D C 0.914 177.445 176.300 0.384 0.000 1.161 461 D CA -0.074 54.086 54.000 0.268 0.000 0.876 461 D CB 1.287 42.204 40.800 0.196 0.000 1.160 461 D HN 0.874 nan 8.370 nan 0.000 0.459 462 K N 3.708 124.258 120.400 0.250 0.000 2.089 462 K HA -0.265 4.421 4.320 0.611 0.000 0.210 462 K C 1.586 178.342 176.600 0.260 0.000 1.048 462 K CA 1.844 58.286 56.287 0.258 0.000 0.926 462 K CB -0.095 32.477 32.500 0.121 0.000 0.714 462 K HN 0.386 nan 8.250 nan 0.000 0.448 463 A N 1.575 124.501 122.820 0.177 0.000 1.892 463 A HA -0.236 4.450 4.320 0.611 0.000 0.218 463 A C 1.751 179.407 177.584 0.119 0.000 1.188 463 A CA 2.143 54.252 52.037 0.120 0.000 0.631 463 A CB -0.740 18.307 19.000 0.077 0.000 0.822 463 A HN 0.534 nan 8.150 nan 0.000 0.447 464 D N -1.305 119.197 120.400 0.170 0.000 2.117 464 D HA -0.114 4.892 4.640 0.611 0.000 0.198 464 D C 1.654 177.969 176.300 0.025 0.000 0.982 464 D CA 1.161 55.233 54.000 0.120 0.000 0.828 464 D CB -0.516 40.416 40.800 0.220 0.000 0.967 464 D HN 0.485 nan 8.370 nan 0.000 0.464 465 F N 1.817 121.741 119.950 -0.042 0.000 2.095 465 F HA -0.204 4.690 4.527 0.612 0.000 0.298 465 F C 2.255 177.952 175.800 -0.172 0.000 1.104 465 F CA 1.648 59.514 58.000 -0.224 0.000 1.232 465 F CB 0.032 39.016 39.000 -0.027 0.000 0.987 465 F HN -0.097 nan 8.300 nan 0.000 0.475 466 E N -0.771 119.540 120.200 0.184 0.000 2.110 466 E HA -0.192 4.525 4.350 0.611 0.000 0.193 466 E C 2.111 178.678 176.600 -0.054 0.000 0.988 466 E CA 1.778 58.226 56.400 0.080 0.000 0.804 466 E CB -0.301 29.472 29.700 0.121 0.000 0.745 466 E HN 0.375 nan 8.360 nan 0.000 0.458 467 T N 1.351 115.858 114.554 -0.078 0.000 2.684 467 T HA -0.160 4.557 4.350 0.611 0.000 0.267 467 T C 1.889 176.447 174.700 -0.237 0.000 1.036 467 T CA 0.989 63.026 62.100 -0.105 0.000 1.148 467 T CB -0.214 68.601 68.868 -0.088 0.000 0.863 467 T HN 0.093 nan 8.240 nan 0.000 0.436 468 L N 0.525 121.480 121.223 -0.446 0.000 1.994 468 L HA -0.158 4.549 4.340 0.611 0.000 0.208 468 L C 2.900 179.127 176.870 -1.072 0.000 1.071 468 L CA 1.494 55.833 54.840 -0.836 0.000 0.745 468 L CB -0.675 40.843 42.059 -0.901 0.000 0.892 468 L HN 0.268 nan 8.230 nan 0.000 0.431 469 Q N -0.625 118.769 119.800 -0.677 0.000 2.062 469 Q HA -0.312 4.395 4.340 0.611 0.000 0.209 469 Q C 2.224 178.078 176.000 -0.245 0.000 0.996 469 Q CA 2.468 58.042 55.803 -0.383 0.000 0.859 469 Q CB -0.388 28.227 28.738 -0.205 0.000 0.920 469 Q HN 0.469 nan 8.270 nan 0.000 0.415 470 Y N 0.596 120.737 120.300 -0.264 0.000 2.114 470 Y HA -0.286 4.630 4.550 0.611 0.000 0.282 470 Y C 2.224 178.016 175.900 -0.180 0.000 1.165 470 Y CA 2.166 60.167 58.100 -0.166 0.000 1.148 470 Y CB -0.609 37.777 38.460 -0.123 0.000 0.972 470 Y HN 0.083 nan 8.280 nan 0.000 0.504 471 T N 0.937 115.269 114.554 -0.370 0.000 2.708 471 T HA -0.170 4.546 4.350 0.611 0.000 0.266 471 T C 1.526 176.021 174.700 -0.340 0.000 1.037 471 T CA 1.811 63.666 62.100 -0.408 0.000 1.146 471 T CB -0.598 68.016 68.868 -0.423 0.000 0.865 471 T HN 0.273 nan 8.240 nan 0.000 0.435 472 F N 1.484 121.271 119.950 -0.272 0.000 2.171 472 F HA 0.052 4.945 4.527 0.611 0.000 0.300 472 F C 2.460 178.117 175.800 -0.239 0.000 1.090 472 F CA 0.253 58.086 58.000 -0.279 0.000 1.293 472 F CB -1.035 37.807 39.000 -0.264 0.000 1.013 472 F HN 0.261 nan 8.300 nan 0.000 0.486 473 E N 0.310 120.468 120.200 -0.069 0.000 2.058 473 E HA -0.278 4.439 4.350 0.611 0.000 0.194 473 E C 2.438 178.952 176.600 -0.143 0.000 0.997 473 E CA 1.318 57.658 56.400 -0.099 0.000 0.801 473 E CB -0.012 29.620 29.700 -0.113 0.000 0.746 473 E HN 0.080 nan 8.360 nan 0.000 0.450 474 R N 0.188 120.518 120.500 -0.283 0.000 2.075 474 R HA -0.045 4.661 4.340 0.611 0.000 0.232 474 R C 2.284 178.571 176.300 -0.020 0.000 1.126 474 R CA 1.613 57.577 56.100 -0.227 0.000 0.963 474 R CB -0.287 29.751 30.300 -0.437 0.000 0.858 474 R HN 0.265 nan 8.270 nan 0.000 0.435 475 M N 0.133 119.725 119.600 -0.014 0.000 2.082 475 M HA -0.234 4.613 4.480 0.611 0.000 0.258 475 M C 2.023 178.385 176.300 0.103 0.000 1.069 475 M CA 2.003 57.336 55.300 0.054 0.000 1.102 475 M CB -0.259 32.133 32.600 -0.346 0.000 1.336 475 M HN 0.063 nan 8.290 nan 0.000 0.404 476 K N 0.031 120.433 120.400 0.003 0.000 2.057 476 K HA -0.144 4.543 4.320 0.611 0.000 0.206 476 K C 1.840 178.471 176.600 0.050 0.000 1.050 476 K CA 1.389 57.689 56.287 0.022 0.000 0.935 476 K CB -0.213 32.278 32.500 -0.015 0.000 0.715 476 K HN 0.418 nan 8.250 nan 0.000 0.439 477 E N 0.626 120.845 120.200 0.031 0.000 2.070 477 E HA -0.180 4.536 4.350 0.611 0.000 0.197 477 E C 2.165 178.797 176.600 0.054 0.000 1.004 477 E CA 1.663 58.081 56.400 0.028 0.000 0.805 477 E CB -0.023 29.682 29.700 0.007 0.000 0.744 477 E HN 0.164 nan 8.360 nan 0.000 0.451 478 S N 0.702 116.466 115.700 0.107 0.000 2.356 478 S HA -0.184 4.653 4.470 0.611 0.000 0.223 478 S C 2.152 176.804 174.600 0.087 0.000 1.032 478 S CA 0.962 59.237 58.200 0.124 0.000 1.005 478 S CB -0.336 63.005 63.200 0.235 0.000 0.867 478 S HN 0.410 nan 8.310 nan 0.000 0.449 479 A N 2.432 125.368 122.820 0.194 0.000 1.873 479 A HA -0.216 4.470 4.320 0.611 0.000 0.218 479 A C 1.852 179.435 177.584 -0.001 0.000 1.193 479 A CA 1.951 54.053 52.037 0.108 0.000 0.629 479 A CB -0.884 18.277 19.000 0.269 0.000 0.826 479 A HN 0.383 nan 8.150 nan 0.000 0.447 480 D N -0.252 120.164 120.400 0.026 0.000 2.144 480 D HA -0.088 4.918 4.640 0.611 0.000 0.199 480 D C 1.865 178.149 176.300 -0.026 0.000 0.984 480 D CA 1.152 55.153 54.000 0.002 0.000 0.834 480 D CB -0.289 40.519 40.800 0.014 0.000 0.955 480 D HN 0.556 nan 8.370 nan 0.000 0.465 481 I N 0.420 120.974 120.570 -0.027 0.000 2.353 481 I HA -0.176 4.361 4.170 0.611 0.000 0.248 481 I C 2.393 178.463 176.117 -0.077 0.000 1.119 481 I CA 0.440 61.716 61.300 -0.041 0.000 1.417 481 I CB -0.053 37.930 38.000 -0.028 0.000 1.078 481 I HN -0.056 nan 8.210 nan 0.000 0.421 482 L N 0.229 121.383 121.223 -0.115 0.000 2.017 482 L HA -0.227 4.479 4.340 0.611 0.000 0.208 482 L C 2.557 179.321 176.870 -0.177 0.000 1.073 482 L CA 1.393 56.123 54.840 -0.183 0.000 0.745 482 L CB -0.566 41.309 42.059 -0.307 0.000 0.894 482 L HN 0.256 nan 8.230 nan 0.000 0.432 483 L N -1.000 120.123 121.223 -0.167 0.000 2.081 483 L HA -0.244 4.462 4.340 0.611 0.000 0.212 483 L C 2.297 179.109 176.870 -0.097 0.000 1.080 483 L CA 1.163 55.913 54.840 -0.150 0.000 0.754 483 L CB -0.271 41.721 42.059 -0.112 0.000 0.893 483 L HN 0.373 nan 8.230 nan 0.000 0.433 484 M N -1.246 118.309 119.600 -0.075 0.000 2.428 484 M HA 0.071 4.918 4.480 0.611 0.000 0.239 484 M C 0.553 176.818 176.300 -0.058 0.000 1.121 484 M CA 0.131 55.399 55.300 -0.053 0.000 1.019 484 M CB -0.839 31.740 32.600 -0.036 0.000 1.485 484 M HN 0.171 nan 8.290 nan 0.000 0.484 485 N N 2.013 120.667 118.700 -0.077 0.000 2.475 485 N HA 0.008 5.115 4.740 0.611 0.000 0.267 485 N C 0.330 175.797 175.510 -0.071 0.000 1.169 485 N CA 0.752 53.757 53.050 -0.075 0.000 0.947 485 N CB 1.131 39.562 38.487 -0.093 0.000 1.061 485 N HN 0.192 nan 8.380 nan 0.000 0.466 486 T N -0.194 114.325 114.554 -0.059 0.000 3.174 486 T HA 0.108 4.825 4.350 0.611 0.000 0.269 486 T C 1.066 175.733 174.700 -0.055 0.000 1.017 486 T CA -0.346 61.722 62.100 -0.054 0.000 0.899 486 T CB 0.207 69.050 68.868 -0.042 0.000 1.077 486 T HN 0.658 nan 8.240 nan 0.000 0.552 487 E N 1.787 121.950 120.200 -0.062 0.000 2.086 487 E HA -0.005 4.712 4.350 0.611 0.000 0.190 487 E C 0.660 177.218 176.600 -0.071 0.000 0.975 487 E CA 0.389 56.752 56.400 -0.061 0.000 0.813 487 E CB 0.215 29.878 29.700 -0.062 0.000 0.768 487 E HN 0.319 nan 8.360 nan 0.000 0.457 488 N N 0.516 119.165 118.700 -0.086 0.000 2.851 488 N HA 0.096 5.203 4.740 0.611 0.000 0.248 488 N C -0.238 175.212 175.510 -0.100 0.000 1.221 488 N CA -0.120 52.870 53.050 -0.100 0.000 0.847 488 N CB 0.751 39.166 38.487 -0.121 0.000 1.150 488 N HN 0.073 nan 8.380 nan 0.000 0.507 489 K N 0.782 121.132 120.400 -0.083 0.000 2.103 489 K HA -0.082 4.604 4.320 0.611 0.000 0.207 489 K C -1.010 175.541 176.600 -0.081 0.000 1.048 489 K CA 1.309 57.551 56.287 -0.076 0.000 0.930 489 K CB -0.456 32.009 32.500 -0.057 0.000 0.716 489 K HN 0.359 nan 8.250 nan 0.000 0.444 490 P HA -0.149 nan 4.420 nan 0.000 0.217 490 P C 1.410 178.647 177.300 -0.104 0.000 1.150 490 P CA 0.757 63.803 63.100 -0.090 0.000 0.832 490 P CB 0.059 31.692 31.700 -0.111 0.000 0.787 491 L N -0.737 120.408 121.223 -0.130 0.000 2.017 491 L HA -0.141 4.566 4.340 0.611 0.000 0.208 491 L C 1.948 178.736 176.870 -0.137 0.000 1.073 491 L CA 2.043 56.797 54.840 -0.144 0.000 0.745 491 L CB -1.261 40.701 42.059 -0.161 0.000 0.894 491 L HN -0.155 nan 8.230 nan 0.000 0.432 492 I N -0.878 119.612 120.570 -0.133 0.000 2.286 492 I HA -0.200 4.337 4.170 0.611 0.000 0.248 492 I C 2.620 178.668 176.117 -0.114 0.000 1.115 492 I CA 1.069 62.281 61.300 -0.147 0.000 1.392 492 I CB -1.438 36.479 38.000 -0.138 0.000 1.065 492 I HN 0.128 nan 8.210 nan 0.000 0.418 493 V N 1.021 120.890 119.914 -0.076 0.000 2.287 493 V HA -0.275 4.211 4.120 0.611 0.000 0.248 493 V C 2.489 178.578 176.094 -0.009 0.000 1.053 493 V CA 1.776 64.055 62.300 -0.035 0.000 1.027 493 V CB -0.658 31.156 31.823 -0.016 0.000 0.646 493 V HN 0.417 nan 8.190 nan 0.000 0.447 494 E N 0.149 120.334 120.200 -0.026 0.000 2.058 494 E HA -0.218 4.499 4.350 0.611 0.000 0.194 494 E C 2.041 178.606 176.600 -0.059 0.000 0.997 494 E CA 1.971 58.355 56.400 -0.027 0.000 0.801 494 E CB -0.226 29.429 29.700 -0.075 0.000 0.746 494 E HN 0.834 nan 8.360 nan 0.000 0.450 495 I N -2.163 118.355 120.570 -0.086 0.000 3.603 495 I HA 0.060 4.596 4.170 0.611 0.000 0.297 495 I C 1.854 177.995 176.117 0.040 0.000 1.269 495 I CA 0.333 61.617 61.300 -0.028 0.000 1.361 495 I CB 0.039 37.941 38.000 -0.164 0.000 1.063 495 I HN -0.143 nan 8.210 nan 0.000 0.448 496 T N 2.789 117.307 114.554 -0.060 0.000 2.653 496 T HA -0.088 4.629 4.350 0.611 0.000 0.268 496 T C -0.345 174.246 174.700 -0.181 0.000 1.035 496 T CA 2.441 64.421 62.100 -0.200 0.000 1.154 496 T CB -1.128 67.638 68.868 -0.170 0.000 0.862 496 T HN 0.362 nan 8.240 nan 0.000 0.441 497 P HA -0.090 nan 4.420 nan 0.000 0.215 497 P C 1.348 178.577 177.300 -0.117 0.000 1.153 497 P CA 1.037 64.076 63.100 -0.101 0.000 0.853 497 P CB -0.202 31.282 31.700 -0.360 0.000 0.788 498 W N -0.679 120.634 121.300 0.021 0.000 2.388 498 W HA -0.088 4.938 4.660 0.610 0.000 0.294 498 W C 2.008 178.665 176.519 0.231 0.000 1.212 498 W CA 0.705 58.138 57.345 0.147 0.000 1.271 498 W CB -1.088 28.507 29.460 0.226 0.000 1.126 498 W HN -0.191 nan 8.180 nan 0.000 0.535 499 V N -0.064 119.955 119.914 0.175 0.000 2.343 499 V HA -0.317 4.169 4.120 0.611 0.000 0.247 499 V C 2.259 178.411 176.094 0.097 0.000 1.051 499 V CA 1.864 64.124 62.300 -0.067 0.000 1.036 499 V CB -1.063 30.478 31.823 -0.470 0.000 0.654 499 V HN 0.154 nan 8.190 nan 0.000 0.451 500 H N -0.452 118.666 119.070 0.080 0.000 2.353 500 H HA -0.163 4.760 4.556 0.611 0.000 0.300 500 H C 2.367 177.737 175.328 0.070 0.000 1.090 500 H CA 2.064 58.141 56.048 0.048 0.000 1.327 500 H CB -0.182 29.579 29.762 -0.002 0.000 1.383 500 H HN 0.407 nan 8.280 nan 0.000 0.508 501 Q N 0.156 120.079 119.800 0.204 0.000 2.119 501 Q HA -0.098 4.608 4.340 0.611 0.000 0.201 501 Q C 2.157 178.268 176.000 0.185 0.000 0.972 501 Q CA 0.945 56.824 55.803 0.126 0.000 0.847 501 Q CB -0.462 28.299 28.738 0.038 0.000 0.903 501 Q HN 0.347 nan 8.270 nan 0.000 0.433 502 F N 0.624 120.659 119.950 0.141 0.000 2.146 502 F HA -0.103 4.791 4.527 0.612 0.000 0.298 502 F C 2.044 177.892 175.800 0.081 0.000 1.096 502 F CA 1.634 59.732 58.000 0.163 0.000 1.275 502 F CB -0.086 39.149 39.000 0.392 0.000 1.008 502 F HN 0.005 nan 8.300 nan 0.000 0.480 503 K N 0.378 120.902 120.400 0.205 0.000 2.057 503 K HA -0.156 4.531 4.320 0.611 0.000 0.207 503 K C 2.138 178.689 176.600 -0.081 0.000 1.049 503 K CA 1.696 58.004 56.287 0.035 0.000 0.931 503 K CB -0.347 32.216 32.500 0.106 0.000 0.714 503 K HN 0.356 nan 8.250 nan 0.000 0.440 504 L N 0.419 121.611 121.223 -0.052 0.000 2.046 504 L HA -0.193 4.514 4.340 0.611 0.000 0.208 504 L C 2.432 179.173 176.870 -0.215 0.000 1.077 504 L CA 1.530 56.295 54.840 -0.125 0.000 0.747 504 L CB -0.705 41.301 42.059 -0.089 0.000 0.896 504 L HN 0.255 nan 8.230 nan 0.000 0.432 505 T N -0.007 114.424 114.554 -0.205 0.000 2.684 505 T HA -0.236 4.480 4.350 0.611 0.000 0.267 505 T C 2.030 176.450 174.700 -0.467 0.000 1.036 505 T CA 1.509 63.432 62.100 -0.296 0.000 1.148 505 T CB -0.328 68.399 68.868 -0.235 0.000 0.863 505 T HN 0.469 nan 8.240 nan 0.000 0.436 506 A N 1.637 124.180 122.820 -0.462 0.000 1.877 506 A HA -0.167 4.519 4.320 0.611 0.000 0.216 506 A C 2.222 179.501 177.584 -0.508 0.000 1.186 506 A CA 1.780 53.516 52.037 -0.501 0.000 0.620 506 A CB -0.613 18.197 19.000 -0.316 0.000 0.822 506 A HN 0.606 nan 8.150 nan 0.000 0.443 507 E N -0.978 119.011 120.200 -0.352 0.000 2.077 507 E HA -0.221 4.496 4.350 0.611 0.000 0.193 507 E C 2.063 178.405 176.600 -0.429 0.000 0.989 507 E CA 1.341 57.548 56.400 -0.321 0.000 0.800 507 E CB -0.291 29.256 29.700 -0.255 0.000 0.746 507 E HN 0.720 nan 8.360 nan 0.000 0.452 508 M N 0.680 120.003 119.600 -0.463 0.000 2.080 508 M HA -0.146 4.701 4.480 0.611 0.000 0.260 508 M C 2.269 178.248 176.300 -0.535 0.000 1.068 508 M CA 2.083 57.097 55.300 -0.476 0.000 1.109 508 M CB -0.362 31.983 32.600 -0.427 0.000 1.342 508 M HN 0.179 nan 8.290 nan 0.000 0.405 509 G N -0.016 108.287 108.800 -0.829 0.000 2.491 509 G HA2 -0.269 4.057 3.960 0.611 0.000 0.218 509 G HA3 -0.269 4.057 3.960 0.611 0.000 0.218 509 G C 1.222 175.691 174.900 -0.718 0.000 1.180 509 G CA 1.266 45.596 45.100 -1.283 0.000 0.774 509 G HN 0.618 nan 8.290 nan 0.000 0.562 510 E N 0.177 120.061 120.200 -0.527 0.000 2.085 510 E HA -0.140 4.577 4.350 0.611 0.000 0.194 510 E C 2.532 179.060 176.600 -0.119 0.000 0.994 510 E CA 1.136 57.449 56.400 -0.146 0.000 0.801 510 E CB -0.030 29.610 29.700 -0.099 0.000 0.743 510 E HN 0.400 nan 8.360 nan 0.000 0.453 511 E N 0.316 120.394 120.200 -0.202 0.000 2.107 511 E HA -0.099 4.617 4.350 0.611 0.000 0.191 511 E C 2.345 178.885 176.600 -0.100 0.000 0.982 511 E CA 0.507 56.813 56.400 -0.156 0.000 0.809 511 E CB -0.143 29.395 29.700 -0.270 0.000 0.756 511 E HN 0.127 nan 8.360 nan 0.000 0.459 512 V N 1.901 121.748 119.914 -0.113 0.000 2.343 512 V HA -0.231 4.256 4.120 0.611 0.000 0.247 512 V C 2.529 178.651 176.094 0.047 0.000 1.051 512 V CA 1.300 63.601 62.300 0.001 0.000 1.036 512 V CB -0.536 31.290 31.823 0.004 0.000 0.654 512 V HN 0.213 nan 8.190 nan 0.000 0.451 513 L N -0.558 120.661 121.223 -0.006 0.000 2.079 513 L HA -0.228 4.479 4.340 0.611 0.000 0.210 513 L C 2.529 179.569 176.870 0.283 0.000 1.081 513 L CA 1.710 56.570 54.840 0.034 0.000 0.752 513 L CB -0.607 41.285 42.059 -0.278 0.000 0.896 513 L HN 0.312 nan 8.230 nan 0.000 0.433 514 K N -0.484 120.043 120.400 0.212 0.000 2.217 514 K HA -0.080 4.606 4.320 0.611 0.000 0.202 514 K C 2.138 178.938 176.600 0.332 0.000 1.051 514 K CA 1.063 57.538 56.287 0.313 0.000 0.952 514 K CB -0.021 32.636 32.500 0.261 0.000 0.736 514 K HN 0.256 nan 8.250 nan 0.000 0.453 515 M N 0.076 119.786 119.600 0.182 0.000 2.132 515 M HA -0.159 4.688 4.480 0.611 0.000 0.263 515 M C 2.074 178.662 176.300 0.479 0.000 1.065 515 M CA 1.205 56.606 55.300 0.168 0.000 1.122 515 M CB -0.153 32.382 32.600 -0.108 0.000 1.365 515 M HN -0.076 nan 8.290 nan 0.000 0.411 516 V N 0.778 120.943 119.914 0.418 0.000 2.324 516 V HA -0.290 4.196 4.120 0.611 0.000 0.250 516 V C 2.045 178.438 176.094 0.499 0.000 1.060 516 V CA 2.078 64.663 62.300 0.475 0.000 1.042 516 V CB -0.724 31.329 31.823 0.383 0.000 0.650 516 V HN 0.505 nan 8.190 nan 0.000 0.450 517 E N 0.054 120.516 120.200 0.437 0.000 2.051 517 E HA 0.079 4.796 4.350 0.611 0.000 0.189 517 E C 1.544 178.359 176.600 0.360 0.000 0.979 517 E CA 0.571 57.170 56.400 0.332 0.000 0.803 517 E CB -0.306 29.545 29.700 0.252 0.000 0.761 517 E HN 0.623 nan 8.360 nan 0.000 0.451 518 G N 2.351 111.431 108.800 0.466 0.000 2.369 518 G HA2 -0.343 3.984 3.960 0.611 0.000 0.286 518 G HA3 -0.343 3.984 3.960 0.611 0.000 0.286 518 G C 0.328 175.466 174.900 0.396 0.000 0.938 518 G CA 0.819 46.257 45.100 0.564 0.000 1.271 518 G HN 0.113 nan 8.290 nan 0.000 0.488 519 R N 0.230 120.867 120.500 0.229 0.000 2.196 519 R HA -0.219 4.488 4.340 0.611 0.000 0.259 519 R C 1.508 177.905 176.300 0.162 0.000 1.154 519 R CA 2.484 58.638 56.100 0.090 0.000 0.976 519 R CB -0.256 29.966 30.300 -0.130 0.000 0.888 519 R HN 1.007 nan 8.270 nan 0.000 0.453 520 N N -3.738 115.117 118.700 0.258 0.000 3.106 520 N HA 0.086 5.192 4.740 0.611 0.000 0.253 520 N C -0.191 175.496 175.510 0.294 0.000 1.506 520 N CA -0.729 52.469 53.050 0.248 0.000 0.876 520 N CB 0.516 39.111 38.487 0.180 0.000 1.452 520 N HN -0.109 nan 8.380 nan 0.000 0.542 521 E N -0.205 120.116 120.200 0.201 0.000 2.051 521 E HA -0.247 4.470 4.350 0.611 0.000 0.192 521 E C 1.350 178.048 176.600 0.163 0.000 0.991 521 E CA 1.867 58.320 56.400 0.089 0.000 0.799 521 E CB -0.079 29.573 29.700 -0.080 0.000 0.748 521 E HN 0.552 nan 8.360 nan 0.000 0.449 522 S N -0.613 115.181 115.700 0.156 0.000 2.368 522 S HA -0.218 4.619 4.470 0.611 0.000 0.225 522 S C 2.002 176.700 174.600 0.162 0.000 1.030 522 S CA 1.274 59.555 58.200 0.136 0.000 0.999 522 S CB -0.522 62.751 63.200 0.121 0.000 0.844 522 S HN 0.518 nan 8.310 nan 0.000 0.459 523 Y N 0.824 121.189 120.300 0.109 0.000 2.200 523 Y HA -0.050 4.866 4.550 0.611 0.000 0.290 523 Y C 1.928 177.898 175.900 0.115 0.000 1.137 523 Y CA 1.790 59.952 58.100 0.103 0.000 1.163 523 Y CB -0.730 37.799 38.460 0.116 0.000 0.988 523 Y HN 0.405 nan 8.280 nan 0.000 0.518 524 F N -0.142 119.858 119.950 0.083 0.000 2.095 524 F HA -0.289 4.605 4.527 0.611 0.000 0.298 524 F C 1.988 177.672 175.800 -0.194 0.000 1.104 524 F CA 1.527 59.493 58.000 -0.057 0.000 1.232 524 F CB -0.443 38.526 39.000 -0.051 0.000 0.987 524 F HN 0.024 nan 8.300 nan 0.000 0.475 525 L N 0.280 121.493 121.223 -0.017 0.000 2.083 525 L HA -0.176 4.531 4.340 0.611 0.000 0.209 525 L C 2.502 179.336 176.870 -0.060 0.000 1.083 525 L CA 1.615 56.413 54.840 -0.069 0.000 0.752 525 L CB -1.325 40.717 42.059 -0.028 0.000 0.899 525 L HN 0.210 nan 8.230 nan 0.000 0.433 526 R N -0.297 120.136 120.500 -0.111 0.000 2.083 526 R HA -0.177 4.530 4.340 0.611 0.000 0.237 526 R C 2.278 178.457 176.300 -0.201 0.000 1.137 526 R CA 1.221 57.230 56.100 -0.152 0.000 0.951 526 R CB -0.075 30.110 30.300 -0.191 0.000 0.851 526 R HN 0.253 nan 8.270 nan 0.000 0.434 527 K N -0.018 120.173 120.400 -0.348 0.000 2.026 527 K HA -0.198 4.488 4.320 0.611 0.000 0.208 527 K C 1.978 178.451 176.600 -0.212 0.000 1.048 527 K CA 1.403 57.500 56.287 -0.316 0.000 0.929 527 K CB -0.707 31.535 32.500 -0.430 0.000 0.713 527 K HN 0.298 nan 8.250 nan 0.000 0.439 528 Y N 2.449 122.500 120.300 -0.415 0.000 2.165 528 Y HA -0.263 4.654 4.550 0.611 0.000 0.286 528 Y C 1.658 177.509 175.900 -0.082 0.000 1.155 528 Y CA 1.981 59.931 58.100 -0.250 0.000 1.164 528 Y CB -0.461 37.784 38.460 -0.359 0.000 0.978 528 Y HN 0.208 nan 8.280 nan 0.000 0.513 529 N N -1.521 117.139 118.700 -0.067 0.000 2.216 529 N HA -0.178 4.929 4.740 0.611 0.000 0.183 529 N C 1.817 177.255 175.510 -0.120 0.000 1.017 529 N CA 0.924 53.904 53.050 -0.116 0.000 0.861 529 N CB -0.395 38.087 38.487 -0.008 0.000 0.986 529 N HN 0.512 nan 8.380 nan 0.000 0.428 530 H N 0.292 119.234 119.070 -0.214 0.000 2.353 530 H HA -0.066 4.857 4.556 0.611 0.000 0.300 530 H C 1.849 177.020 175.328 -0.261 0.000 1.090 530 H CA 0.987 56.906 56.048 -0.214 0.000 1.327 530 H CB 0.213 29.858 29.762 -0.194 0.000 1.383 530 H HN -0.002 nan 8.280 nan 0.000 0.508 531 V N 1.466 121.218 119.914 -0.271 0.000 2.287 531 V HA -0.271 4.216 4.120 0.611 0.000 0.248 531 V C 2.426 178.241 176.094 -0.464 0.000 1.053 531 V CA 1.727 63.773 62.300 -0.423 0.000 1.027 531 V CB -0.379 31.199 31.823 -0.410 0.000 0.646 531 V HN 0.385 nan 8.190 nan 0.000 0.447 532 K N 0.645 120.760 120.400 -0.474 0.000 2.074 532 K HA -0.184 4.502 4.320 0.611 0.000 0.209 532 K C 2.251 178.661 176.600 -0.317 0.000 1.048 532 K CA 1.854 57.898 56.287 -0.406 0.000 0.926 532 K CB -1.082 31.184 32.500 -0.390 0.000 0.713 532 K HN 0.515 nan 8.250 nan 0.000 0.444 533 A N 1.076 123.744 122.820 -0.254 0.000 1.930 533 A HA -0.085 4.602 4.320 0.611 0.000 0.217 533 A C 2.370 179.821 177.584 -0.222 0.000 1.175 533 A CA 1.135 53.044 52.037 -0.214 0.000 0.627 533 A CB -0.545 18.389 19.000 -0.110 0.000 0.815 533 A HN 0.201 nan 8.150 nan 0.000 0.443 534 L N -1.010 120.065 121.223 -0.246 0.000 2.093 534 L HA -0.218 4.488 4.340 0.611 0.000 0.208 534 L C 2.825 179.557 176.870 -0.230 0.000 1.085 534 L CA 1.332 56.019 54.840 -0.255 0.000 0.755 534 L CB -0.551 41.299 42.059 -0.348 0.000 0.904 534 L HN 0.456 nan 8.230 nan 0.000 0.435 535 Q N -0.324 119.316 119.800 -0.266 0.000 2.084 535 Q HA -0.263 4.444 4.340 0.611 0.000 0.202 535 Q C 2.289 178.224 176.000 -0.107 0.000 0.978 535 Q CA 1.588 57.278 55.803 -0.189 0.000 0.844 535 Q CB -0.118 28.488 28.738 -0.221 0.000 0.898 535 Q HN 0.552 nan 8.270 nan 0.000 0.426 536 Q N 0.267 119.903 119.800 -0.273 0.000 2.084 536 Q HA -0.215 4.492 4.340 0.611 0.000 0.202 536 Q C 2.112 178.050 176.000 -0.103 0.000 0.978 536 Q CA 1.304 56.848 55.803 -0.431 0.000 0.844 536 Q CB -0.023 28.261 28.738 -0.757 0.000 0.898 536 Q HN 0.437 nan 8.270 nan 0.000 0.426 537 Q N -0.097 119.632 119.800 -0.118 0.000 2.124 537 Q HA -0.130 4.577 4.340 0.611 0.000 0.202 537 Q C 2.096 178.123 176.000 0.045 0.000 0.977 537 Q CA 1.183 56.957 55.803 -0.048 0.000 0.850 537 Q CB -0.055 28.618 28.738 -0.108 0.000 0.901 537 Q HN 0.461 nan 8.270 nan 0.000 0.429 538 M N -0.514 119.094 119.600 0.013 0.000 2.117 538 M HA -0.154 4.693 4.480 0.611 0.000 0.262 538 M C 2.007 178.356 176.300 0.082 0.000 1.065 538 M CA 1.276 56.589 55.300 0.021 0.000 1.114 538 M CB -0.333 32.254 32.600 -0.021 0.000 1.361 538 M HN 0.200 nan 8.290 nan 0.000 0.408 539 F N 0.363 120.322 119.950 0.014 0.000 2.095 539 F HA -0.315 4.580 4.527 0.612 0.000 0.298 539 F C 2.380 178.212 175.800 0.053 0.000 1.104 539 F CA 1.838 59.876 58.000 0.063 0.000 1.232 539 F CB -0.631 38.495 39.000 0.211 0.000 0.987 539 F HN 0.072 nan 8.300 nan 0.000 0.475 540 Y N 0.844 121.183 120.300 0.066 0.000 2.128 540 Y HA -0.255 4.662 4.550 0.612 0.000 0.284 540 Y C 2.188 177.992 175.900 -0.161 0.000 1.154 540 Y CA 2.184 60.249 58.100 -0.059 0.000 1.149 540 Y CB -0.563 37.892 38.460 -0.008 0.000 0.976 540 Y HN 0.148 nan 8.280 nan 0.000 0.505 541 I N 0.119 120.679 120.570 -0.016 0.000 2.163 541 I HA -0.314 4.223 4.170 0.611 0.000 0.243 541 I C 2.038 177.986 176.117 -0.283 0.000 1.085 541 I CA 2.001 63.215 61.300 -0.144 0.000 1.347 541 I CB -0.505 37.457 38.000 -0.064 0.000 1.044 541 I HN 0.223 nan 8.210 nan 0.000 0.408 542 D N 0.051 120.288 120.400 -0.272 0.000 2.309 542 D HA -0.169 4.838 4.640 0.611 0.000 0.212 542 D C 2.028 178.099 176.300 -0.382 0.000 0.968 542 D CA 0.979 54.798 54.000 -0.301 0.000 0.882 542 D CB 0.201 40.863 40.800 -0.230 0.000 0.918 542 D HN 0.248 nan 8.370 nan 0.000 0.503 543 Q N -1.456 118.037 119.800 -0.512 0.000 2.352 543 Q HA 0.112 4.819 4.340 0.611 0.000 0.212 543 Q C 1.565 177.315 176.000 -0.415 0.000 0.888 543 Q CA 0.892 56.395 55.803 -0.500 0.000 0.934 543 Q CB 0.985 29.320 28.738 -0.672 0.000 1.093 543 Q HN 0.463 nan 8.270 nan 0.000 0.523 544 T N -4.146 110.128 114.554 -0.467 0.000 2.959 544 T HA 0.266 4.983 4.350 0.611 0.000 0.254 544 T C 0.924 175.454 174.700 -0.284 0.000 1.003 544 T CA -0.226 61.622 62.100 -0.420 0.000 0.950 544 T CB 0.433 68.889 68.868 -0.687 0.000 1.090 544 T HN -0.145 nan 8.240 nan 0.000 0.503 545 S N 2.633 118.164 115.700 -0.282 0.000 2.608 545 S HA 0.532 5.369 4.470 0.611 0.000 0.291 545 S C 0.159 174.627 174.600 -0.219 0.000 1.146 545 S CA -0.477 57.583 58.200 -0.233 0.000 1.043 545 S CB 0.966 63.996 63.200 -0.284 0.000 1.037 545 S HN 0.538 nan 8.310 nan 0.000 0.520 546 N N 1.646 120.259 118.700 -0.145 0.000 2.725 546 N HA -0.157 4.949 4.740 0.611 0.000 0.251 546 N C -0.717 174.766 175.510 -0.045 0.000 1.031 546 N CA 0.311 53.325 53.050 -0.060 0.000 0.720 546 N CB -0.697 37.727 38.487 -0.105 0.000 0.930 546 N HN 0.434 nan 8.380 nan 0.000 0.543 547 Q N 0.605 120.370 119.800 -0.058 0.000 3.184 547 Q HA 0.114 4.820 4.340 0.611 0.000 0.288 547 Q C 0.199 176.176 176.000 -0.039 0.000 1.412 547 Q CA -0.112 55.649 55.803 -0.069 0.000 0.991 547 Q CB -0.800 27.882 28.738 -0.094 0.000 1.688 547 Q HN 0.749 nan 8.270 nan 0.000 0.554 548 N N -1.179 117.517 118.700 -0.007 0.000 2.463 548 N HA 0.257 5.364 4.740 0.611 0.000 0.270 548 N C -2.053 173.392 175.510 -0.109 0.000 1.205 548 N CA -1.304 51.745 53.050 -0.001 0.000 0.974 548 N CB 0.559 39.112 38.487 0.109 0.000 1.197 548 N HN -0.160 nan 8.380 nan 0.000 0.504 549 P HA 0.000 nan 4.420 nan 0.000 0.233 549 P C -0.159 176.772 177.300 -0.616 0.000 1.167 549 P CA 1.095 63.858 63.100 -0.561 0.000 0.770 549 P CB -0.036 31.115 31.700 -0.915 0.000 0.837 550 Y N -1.077 119.235 120.300 0.020 0.000 2.506 550 Y HA 0.267 5.184 4.550 0.611 0.000 0.287 550 Y C 0.715 176.630 175.900 0.026 0.000 1.147 550 Y CA 0.166 58.277 58.100 0.019 0.000 1.241 550 Y CB -0.266 38.206 38.460 0.021 0.000 1.279 550 Y HN -0.210 nan 8.280 nan 0.000 0.527 551 Q N 1.079 120.990 119.800 0.185 0.000 3.244 551 Q HA 0.300 5.007 4.340 0.611 0.000 0.249 551 Q C -2.880 173.178 176.000 0.097 0.000 0.951 551 Q CA -2.054 53.826 55.803 0.128 0.000 0.740 551 Q CB 1.484 30.311 28.738 0.149 0.000 1.334 551 Q HN 0.054 nan 8.270 nan 0.000 0.448 552 P HA 0.412 nan 4.420 nan 0.000 0.272 552 P C 0.471 177.748 177.300 -0.038 0.000 1.230 552 P CA 0.664 63.757 63.100 -0.011 0.000 0.788 552 P CB 1.257 32.919 31.700 -0.062 0.000 0.949 553 G N -0.129 108.614 108.800 -0.094 0.000 2.500 553 G HA2 -0.005 4.321 3.960 0.611 0.000 0.209 553 G HA3 -0.005 4.321 3.960 0.611 0.000 0.209 553 G C -1.553 173.206 174.900 -0.235 0.000 1.283 553 G CA -0.363 44.631 45.100 -0.178 0.000 0.960 553 G HN 0.531 nan 8.290 nan 0.000 0.528 554 V N 1.546 121.280 119.914 -0.300 0.000 2.498 554 V HA 0.535 5.022 4.120 0.611 0.000 0.283 554 V C -0.608 175.340 176.094 -0.243 0.000 1.015 554 V CA -1.078 60.916 62.300 -0.510 0.000 0.867 554 V CB 1.503 32.858 31.823 -0.780 0.000 1.025 554 V HN 0.747 nan 8.190 nan 0.000 0.441 555 K N 1.885 122.225 120.400 -0.099 0.000 2.156 555 K HA 0.872 5.558 4.320 0.611 0.000 0.254 555 K C -0.251 176.352 176.600 0.004 0.000 0.950 555 K CA -0.543 55.670 56.287 -0.124 0.000 0.849 555 K CB 2.367 34.670 32.500 -0.329 0.000 1.100 555 K HN 0.653 nan 8.250 nan 0.000 0.434 556 T N -1.038 113.539 114.554 0.040 0.000 2.942 556 T HA 0.463 5.180 4.350 0.611 0.000 0.327 556 T C -1.157 173.625 174.700 0.137 0.000 1.360 556 T CA 0.231 62.422 62.100 0.152 0.000 1.055 556 T CB 0.776 69.832 68.868 0.314 0.000 1.261 556 T HN 0.697 nan 8.240 nan 0.000 0.485 557 A N 1.903 124.831 122.820 0.181 0.000 2.640 557 A HA -0.165 4.521 4.320 0.611 0.000 0.300 557 A C 1.318 178.974 177.584 0.120 0.000 1.499 557 A CA 2.097 54.239 52.037 0.175 0.000 0.759 557 A CB -2.663 16.410 19.000 0.122 0.000 1.048 557 A HN 1.697 nan 8.150 nan 0.000 0.450 558 T N -2.986 111.651 114.554 0.138 0.000 3.043 558 T HA 0.042 4.759 4.350 0.611 0.000 0.263 558 T C 1.616 176.396 174.700 0.134 0.000 1.094 558 T CA 1.186 63.368 62.100 0.136 0.000 1.127 558 T CB -0.036 68.957 68.868 0.208 0.000 0.905 558 T HN 0.683 nan 8.240 nan 0.000 0.490 559 R N 0.280 120.864 120.500 0.140 0.000 2.062 559 R HA 0.110 4.817 4.340 0.611 0.000 0.226 559 R C 1.735 178.097 176.300 0.102 0.000 1.125 559 R CA 1.240 57.412 56.100 0.119 0.000 0.966 559 R CB 0.056 30.427 30.300 0.118 0.000 0.861 559 R HN 0.361 nan 8.270 nan 0.000 0.433 560 V N -0.598 119.380 119.914 0.106 0.000 3.058 560 V HA 0.045 4.532 4.120 0.611 0.000 0.233 560 V C 1.941 178.081 176.094 0.078 0.000 1.255 560 V CA 0.285 62.640 62.300 0.092 0.000 1.267 560 V CB 0.137 32.019 31.823 0.098 0.000 1.049 560 V HN 0.175 nan 8.190 nan 0.000 0.486 561 I N 0.453 121.064 120.570 0.068 0.000 2.193 561 I HA -0.148 4.389 4.170 0.611 0.000 0.240 561 I C 2.542 178.672 176.117 0.022 0.000 1.084 561 I CA 1.474 62.800 61.300 0.043 0.000 1.365 561 I CB -0.257 37.741 38.000 -0.004 0.000 1.064 561 I HN 0.234 nan 8.210 nan 0.000 0.410 562 K N 1.389 121.796 120.400 0.011 0.000 2.026 562 K HA -0.124 4.563 4.320 0.611 0.000 0.208 562 K C -0.729 175.881 176.600 0.016 0.000 1.048 562 K CA 1.788 58.066 56.287 -0.014 0.000 0.929 562 K CB -1.408 31.090 32.500 -0.002 0.000 0.713 562 K HN 0.102 nan 8.250 nan 0.000 0.439 563 P HA -0.142 nan 4.420 nan 0.000 0.215 563 P C 1.317 178.664 177.300 0.079 0.000 1.153 563 P CA 0.979 64.118 63.100 0.065 0.000 0.853 563 P CB -0.045 31.701 31.700 0.075 0.000 0.788 564 L N -0.736 120.538 121.223 0.085 0.000 2.013 564 L HA -0.185 4.521 4.340 0.611 0.000 0.212 564 L C 2.185 179.119 176.870 0.107 0.000 1.073 564 L CA 1.925 56.833 54.840 0.113 0.000 0.753 564 L CB -1.094 41.031 42.059 0.110 0.000 0.890 564 L HN -0.133 nan 8.230 nan 0.000 0.432 565 I N -0.486 120.111 120.570 0.045 0.000 2.202 565 I HA -0.255 4.282 4.170 0.611 0.000 0.242 565 I C 2.046 178.194 176.117 0.052 0.000 1.091 565 I CA 1.309 62.605 61.300 -0.008 0.000 1.368 565 I CB -0.569 37.339 38.000 -0.155 0.000 1.058 565 I HN 0.287 nan 8.210 nan 0.000 0.410 566 D N 0.747 121.174 120.400 0.045 0.000 2.097 566 D HA -0.145 4.861 4.640 0.611 0.000 0.195 566 D C 2.364 178.766 176.300 0.169 0.000 0.989 566 D CA 1.243 55.295 54.000 0.088 0.000 0.827 566 D CB -0.200 40.632 40.800 0.054 0.000 0.966 566 D HN 0.219 nan 8.370 nan 0.000 0.456 567 R N -0.091 120.496 120.500 0.146 0.000 2.092 567 R HA -0.033 4.674 4.340 0.611 0.000 0.231 567 R C 2.312 178.732 176.300 0.201 0.000 1.119 567 R CA 1.412 57.607 56.100 0.158 0.000 0.970 567 R CB -0.307 30.078 30.300 0.141 0.000 0.864 567 R HN 0.129 nan 8.270 nan 0.000 0.440 568 T N 0.820 115.508 114.554 0.223 0.000 2.708 568 T HA -0.162 4.554 4.350 0.611 0.000 0.266 568 T C 1.370 176.228 174.700 0.264 0.000 1.037 568 T CA 1.300 63.546 62.100 0.244 0.000 1.146 568 T CB -0.355 68.638 68.868 0.207 0.000 0.865 568 T HN 0.162 nan 8.240 nan 0.000 0.435 569 F N 2.411 122.419 119.950 0.097 0.000 2.065 569 F HA -0.126 4.768 4.527 0.612 0.000 0.298 569 F C 2.507 178.387 175.800 0.134 0.000 1.112 569 F CA 1.350 59.406 58.000 0.094 0.000 1.212 569 F CB -0.725 38.287 39.000 0.021 0.000 0.975 569 F HN 0.148 nan 8.300 nan 0.000 0.476 570 A N -0.986 121.933 122.820 0.164 0.000 1.972 570 A HA -0.136 4.551 4.320 0.611 0.000 0.219 570 A C 2.151 179.692 177.584 -0.070 0.000 1.169 570 A CA 2.125 54.186 52.037 0.039 0.000 0.635 570 A CB -1.314 17.761 19.000 0.124 0.000 0.810 570 A HN 0.478 nan 8.150 nan 0.000 0.446 571 T N -1.106 113.424 114.554 -0.039 0.000 2.770 571 T HA -0.077 4.639 4.350 0.611 0.000 0.263 571 T C 1.853 176.284 174.700 -0.449 0.000 1.039 571 T CA 1.333 63.265 62.100 -0.281 0.000 1.142 571 T CB -0.358 68.430 68.868 -0.132 0.000 0.868 571 T HN 0.156 nan 8.240 nan 0.000 0.435 572 V N 1.368 121.332 119.914 0.082 0.000 2.427 572 V HA -0.112 4.374 4.120 0.611 0.000 0.248 572 V C 2.461 178.708 176.094 0.253 0.000 1.051 572 V CA 1.317 63.820 62.300 0.338 0.000 1.048 572 V CB -0.388 31.803 31.823 0.613 0.000 0.666 572 V HN 0.309 nan 8.190 nan 0.000 0.456 573 V N 0.242 120.185 119.914 0.049 0.000 2.343 573 V HA -0.288 4.199 4.120 0.611 0.000 0.247 573 V C 2.431 178.556 176.094 0.051 0.000 1.051 573 V CA 2.557 64.873 62.300 0.026 0.000 1.036 573 V CB -0.745 30.936 31.823 -0.237 0.000 0.654 573 V HN 0.621 nan 8.190 nan 0.000 0.451 574 K N -0.500 119.866 120.400 -0.056 0.000 2.032 574 K HA -0.207 4.479 4.320 0.611 0.000 0.209 574 K C 2.133 178.793 176.600 0.100 0.000 1.048 574 K CA 1.888 58.153 56.287 -0.037 0.000 0.927 574 K CB -0.253 32.157 32.500 -0.149 0.000 0.712 574 K HN 0.328 nan 8.250 nan 0.000 0.441 575 F N 0.493 120.460 119.950 0.027 0.000 2.102 575 F HA -0.132 4.762 4.527 0.611 0.000 0.298 575 F C 2.230 178.029 175.800 -0.002 0.000 1.105 575 F CA 0.699 58.693 58.000 -0.010 0.000 1.239 575 F CB -1.237 37.758 39.000 -0.009 0.000 0.991 575 F HN 0.046 nan 8.300 nan 0.000 0.474 576 F N 1.478 121.465 119.950 0.062 0.000 2.095 576 F HA -0.280 4.614 4.527 0.611 0.000 0.298 576 F C 2.233 178.044 175.800 0.019 0.000 1.104 576 F CA 1.780 59.726 58.000 -0.090 0.000 1.232 576 F CB -0.496 38.166 39.000 -0.563 0.000 0.987 576 F HN -0.111 nan 8.300 nan 0.000 0.475 577 N N 0.357 119.144 118.700 0.146 0.000 2.166 577 N HA -0.188 4.919 4.740 0.611 0.000 0.186 577 N C 1.791 177.245 175.510 -0.093 0.000 1.019 577 N CA 1.557 54.609 53.050 0.005 0.000 0.856 577 N CB -0.594 37.893 38.487 -0.001 0.000 0.993 577 N HN 0.516 nan 8.380 nan 0.000 0.426 578 Q N 0.441 120.216 119.800 -0.042 0.000 2.084 578 Q HA -0.075 4.632 4.340 0.611 0.000 0.202 578 Q C 2.005 177.908 176.000 -0.161 0.000 0.978 578 Q CA 1.245 57.005 55.803 -0.072 0.000 0.844 578 Q CB -0.013 28.722 28.738 -0.006 0.000 0.898 578 Q HN 0.330 nan 8.270 nan 0.000 0.426 579 K N -0.051 120.217 120.400 -0.220 0.000 2.031 579 K HA -0.066 4.620 4.320 0.611 0.000 0.205 579 K C 0.853 177.072 176.600 -0.635 0.000 1.049 579 K CA 0.979 57.008 56.287 -0.428 0.000 0.939 579 K CB 0.159 32.370 32.500 -0.481 0.000 0.717 579 K HN 0.075 nan 8.250 nan 0.000 0.438 580 F N 0.971 120.618 119.950 -0.504 0.000 2.641 580 F HA 0.181 5.075 4.527 0.611 0.000 0.302 580 F C 0.331 175.940 175.800 -0.318 0.000 1.098 580 F CA -0.347 57.358 58.000 -0.492 0.000 1.318 580 F CB -0.045 38.430 39.000 -0.874 0.000 1.035 580 F HN 0.135 nan 8.300 nan 0.000 0.551 581 N N 0.716 119.318 118.700 -0.164 0.000 2.710 581 N HA -0.246 4.860 4.740 0.611 0.000 0.249 581 N C -0.091 175.312 175.510 -0.177 0.000 1.059 581 N CA 0.540 53.500 53.050 -0.149 0.000 0.720 581 N CB -0.815 37.618 38.487 -0.090 0.000 0.983 581 N HN 0.391 nan 8.380 nan 0.000 0.544 582 A N -0.551 122.161 122.820 -0.181 0.000 2.621 582 A HA 0.698 5.385 4.320 0.611 0.000 0.267 582 A C 0.035 177.378 177.584 -0.403 0.000 1.506 582 A CA 0.060 52.036 52.037 -0.103 0.000 0.873 582 A CB 0.471 19.545 19.000 0.123 0.000 1.577 582 A HN 0.610 nan 8.150 nan 0.000 0.536 583 H N -1.304 117.818 119.070 0.086 0.000 3.186 583 H HA 0.316 5.238 4.556 0.611 0.000 0.219 583 H C -0.966 174.395 175.328 0.054 0.000 1.393 583 H CA -0.380 55.707 56.048 0.065 0.000 1.183 583 H CB 0.004 29.798 29.762 0.054 0.000 2.346 583 H HN 0.348 nan 8.280 nan 0.000 0.535 584 L N 0.773 122.046 121.223 0.083 0.000 2.461 584 L HA 0.055 4.762 4.340 0.611 0.000 0.272 584 L C 0.686 177.625 176.870 0.115 0.000 1.197 584 L CA 0.173 55.000 54.840 -0.021 0.000 0.836 584 L CB 0.497 42.337 42.059 -0.366 0.000 1.105 584 L HN 0.415 nan 8.230 nan 0.000 0.477 585 D N 1.484 122.034 120.400 0.249 0.000 2.317 585 D HA 0.198 5.204 4.640 0.611 0.000 0.252 585 D C 0.354 176.861 176.300 0.346 0.000 1.174 585 D CA -0.106 54.058 54.000 0.273 0.000 0.866 585 D CB 1.867 42.826 40.800 0.264 0.000 1.127 585 D HN 0.587 nan 8.370 nan 0.000 0.467 586 A N 3.262 126.221 122.820 0.232 0.000 2.275 586 A HA 0.095 4.782 4.320 0.611 0.000 0.212 586 A C 1.069 178.844 177.584 0.320 0.000 1.201 586 A CA 0.104 52.269 52.037 0.213 0.000 0.843 586 A CB -0.415 18.640 19.000 0.092 0.000 0.873 586 A HN 0.611 nan 8.150 nan 0.000 0.492 587 T N -2.210 112.507 114.554 0.271 0.000 2.926 587 T HA 0.317 5.033 4.350 0.611 0.000 0.307 587 T C 0.966 175.782 174.700 0.193 0.000 1.059 587 T CA 0.617 62.831 62.100 0.190 0.000 1.122 587 T CB 1.133 70.062 68.868 0.102 0.000 0.972 587 T HN 0.401 nan 8.240 nan 0.000 0.545 588 T N -2.048 112.563 114.554 0.094 0.000 2.969 588 T HA 0.228 4.945 4.350 0.611 0.000 0.250 588 T C -0.040 174.623 174.700 -0.061 0.000 1.021 588 T CA -0.257 61.829 62.100 -0.023 0.000 1.003 588 T CB 0.225 69.112 68.868 0.031 0.000 1.040 588 T HN 0.589 nan 8.240 nan 0.000 0.492 589 D N 1.507 121.904 120.400 -0.006 0.000 2.344 589 D HA 0.280 5.286 4.640 0.611 0.000 0.239 589 D C -1.188 175.108 176.300 -0.007 0.000 1.064 589 D CA -0.559 53.449 54.000 0.013 0.000 0.829 589 D CB 1.405 42.229 40.800 0.040 0.000 1.129 589 D HN 0.263 nan 8.370 nan 0.000 0.506 590 Y N 2.866 123.091 120.300 -0.125 0.000 2.610 590 Y HA 0.180 5.097 4.550 0.611 0.000 0.332 590 Y C -0.477 175.167 175.900 -0.426 0.000 1.201 590 Y CA -0.018 57.926 58.100 -0.260 0.000 1.465 590 Y CB 0.513 38.795 38.460 -0.296 0.000 1.283 590 Y HN 0.260 nan 8.280 nan 0.000 0.563 591 M N 10.391 129.254 119.600 -1.229 0.000 2.183 591 M HA 0.389 5.236 4.480 0.611 0.000 0.277 591 M C -2.340 173.213 176.300 -1.245 0.000 0.995 591 M CA -2.681 51.974 55.300 -1.076 0.000 0.969 591 M CB 1.636 33.969 32.600 -0.445 0.000 1.659 591 M HN 0.386 nan 8.290 nan 0.000 0.462 592 P HA -0.023 nan 4.420 nan 0.000 0.221 592 P C -0.230 176.750 177.300 -0.534 0.000 1.150 592 P CA 1.205 63.803 63.100 -0.837 0.000 0.800 592 P CB 0.005 31.273 31.700 -0.720 0.000 0.787 593 H N 0.578 119.505 119.070 -0.237 0.000 2.495 593 H HA 0.482 5.405 4.556 0.611 0.000 0.350 593 H C 0.369 175.609 175.328 -0.146 0.000 1.202 593 H CA -0.108 55.854 56.048 -0.143 0.000 1.322 593 H CB 1.038 30.741 29.762 -0.098 0.000 1.544 593 H HN -0.010 nan 8.280 nan 0.000 0.565 594 K N 0.807 121.219 120.400 0.020 0.000 2.435 594 K HA 0.464 5.150 4.320 0.611 0.000 0.251 594 K C -0.317 176.277 176.600 -0.009 0.000 0.954 594 K CA -0.747 55.529 56.287 -0.018 0.000 0.820 594 K CB 2.978 35.465 32.500 -0.022 0.000 1.292 594 K HN 0.301 nan 8.250 nan 0.000 0.436 606 P HA 0.437 nan 4.420 nan 0.000 0.279 606 P C -0.606 176.695 177.300 0.002 0.000 1.239 606 P CA -0.381 62.720 63.100 0.002 0.000 0.789 606 P CB 0.851 32.560 31.700 0.014 0.000 0.933 607 L N 2.108 123.330 121.223 -0.002 0.000 2.452 607 L HA 0.226 4.932 4.340 0.611 0.000 0.267 607 L C 0.789 177.683 176.870 0.039 0.000 1.188 607 L CA -0.035 54.815 54.840 0.017 0.000 0.821 607 L CB 0.186 42.258 42.059 0.021 0.000 1.102 607 L HN 0.385 nan 8.230 nan 0.000 0.470 608 Q N 1.147 120.983 119.800 0.061 0.000 2.397 608 Q HA 0.548 5.255 4.340 0.611 0.000 0.275 608 Q C -1.469 174.593 176.000 0.102 0.000 1.090 608 Q CA -0.780 55.072 55.803 0.081 0.000 0.809 608 Q CB 3.229 32.002 28.738 0.059 0.000 1.362 608 Q HN 0.300 nan 8.270 nan 0.000 0.431 609 V N 2.572 122.565 119.914 0.131 0.000 2.409 609 V HA 0.418 4.904 4.120 0.611 0.000 0.291 609 V C -0.685 175.419 176.094 0.018 0.000 1.020 609 V CA -0.689 61.676 62.300 0.108 0.000 0.848 609 V CB 1.472 33.426 31.823 0.217 0.000 0.990 609 V HN 0.538 nan 8.190 nan 0.000 0.430 610 K N 3.835 124.228 120.400 -0.012 0.000 2.535 610 K HA 0.785 5.472 4.320 0.611 0.000 0.253 610 K C 0.475 177.036 176.600 -0.064 0.000 0.953 610 K CA 0.296 56.557 56.287 -0.044 0.000 0.863 610 K CB 1.585 34.068 32.500 -0.029 0.000 1.111 610 K HN 0.908 nan 8.250 nan 0.000 0.431 611 A N 3.504 126.271 122.820 -0.088 0.000 5.236 611 A HA -0.339 4.347 4.320 0.611 0.000 0.326 611 A C 0.650 178.185 177.584 -0.082 0.000 1.825 611 A CA 1.752 53.734 52.037 -0.091 0.000 0.710 611 A CB -1.448 17.499 19.000 -0.089 0.000 1.383 611 A HN 0.866 nan 8.150 nan 0.000 0.386 612 N N 1.321 119.973 118.700 -0.081 0.000 2.279 612 N HA 0.212 5.319 4.740 0.611 0.000 0.226 612 N C 0.068 175.518 175.510 -0.099 0.000 1.126 612 N CA 0.305 53.298 53.050 -0.094 0.000 0.846 612 N CB -0.001 38.438 38.487 -0.080 0.000 1.050 612 N HN 0.703 nan 8.380 nan 0.000 0.502 613 R N -0.243 120.210 120.500 -0.079 0.000 2.604 613 R HA 0.636 5.343 4.340 0.611 0.000 0.287 613 R C -0.930 175.336 176.300 -0.057 0.000 0.970 613 R CA -0.838 55.221 56.100 -0.069 0.000 0.946 613 R CB 2.365 32.635 30.300 -0.049 0.000 1.127 613 R HN -0.117 nan 8.270 nan 0.000 0.473 614 V N 4.513 124.388 119.914 -0.065 0.000 2.483 614 V HA 0.459 4.945 4.120 0.611 0.000 0.297 614 V C -0.961 175.142 176.094 0.015 0.000 1.027 614 V CA -0.852 61.422 62.300 -0.044 0.000 0.855 614 V CB 1.414 33.139 31.823 -0.163 0.000 0.995 614 V HN 0.562 nan 8.190 nan 0.000 0.424 615 L N 3.744 124.998 121.223 0.051 0.000 2.424 615 L HA 0.793 5.500 4.340 0.611 0.000 0.258 615 L C -0.822 176.099 176.870 0.085 0.000 0.995 615 L CA -0.702 54.194 54.840 0.094 0.000 0.821 615 L CB 1.859 43.956 42.059 0.063 0.000 1.383 615 L HN 0.440 nan 8.230 nan 0.000 0.410 616 I N 1.083 121.717 120.570 0.107 0.000 2.365 616 I HA 0.356 4.893 4.170 0.611 0.000 0.291 616 I C 0.274 176.414 176.117 0.040 0.000 1.004 616 I CA -0.568 60.748 61.300 0.027 0.000 1.311 616 I CB 1.548 39.501 38.000 -0.079 0.000 1.401 616 I HN 0.692 nan 8.210 nan 0.000 0.491 617 S N 8.079 123.792 115.700 0.023 0.000 2.596 617 S HA 0.059 4.896 4.470 0.611 0.000 0.298 617 S C -1.675 172.938 174.600 0.022 0.000 1.255 617 S CA -0.902 57.314 58.200 0.026 0.000 1.083 617 S CB -0.481 62.733 63.200 0.023 0.000 0.837 617 S HN 0.487 nan 8.310 nan 0.000 0.499 633 I N 3.319 123.934 120.570 0.074 0.000 2.365 633 I HA 0.249 4.786 4.170 0.611 0.000 0.291 633 I C 0.300 176.410 176.117 -0.012 0.000 1.004 633 I CA -0.209 61.106 61.300 0.027 0.000 1.311 633 I CB 1.285 39.301 38.000 0.028 0.000 1.401 633 I HN 0.413 nan 8.210 nan 0.000 0.491 634 E N 7.704 127.838 120.200 -0.111 0.000 2.145 634 E HA 0.403 5.119 4.350 0.611 0.000 0.262 634 E C -1.056 175.410 176.600 -0.223 0.000 0.883 634 E CA -0.666 55.501 56.400 -0.389 0.000 0.748 634 E CB 1.063 30.467 29.700 -0.493 0.000 1.140 634 E HN 0.520 nan 8.360 nan 0.000 0.417 635 L N 3.190 124.290 121.223 -0.206 0.000 2.464 635 L HA 0.085 4.791 4.340 0.611 0.000 0.264 635 L C 1.463 178.411 176.870 0.130 0.000 1.199 635 L CA -0.404 54.453 54.840 0.028 0.000 0.818 635 L CB 0.376 42.443 42.059 0.014 0.000 1.102 635 L HN 0.670 nan 8.230 nan 0.000 0.473 636 D N -0.311 120.320 120.400 0.385 0.000 2.378 636 D HA 0.134 5.141 4.640 0.611 0.000 0.227 636 D C 0.210 176.568 176.300 0.098 0.000 1.012 636 D CA 0.602 54.699 54.000 0.162 0.000 0.905 636 D CB 0.307 41.162 40.800 0.093 0.000 0.895 636 D HN 0.538 nan 8.370 nan 0.000 0.532 637 A N -0.592 122.288 122.820 0.099 0.000 2.540 637 A HA 0.545 5.231 4.320 0.611 0.000 0.291 637 A C -1.386 176.092 177.584 -0.177 0.000 1.083 637 A CA -0.936 51.020 52.037 -0.134 0.000 0.650 637 A CB 0.343 19.125 19.000 -0.363 0.000 1.292 637 A HN 0.077 nan 8.150 nan 0.000 0.435 638 I N 1.446 121.876 120.570 -0.234 0.000 2.337 638 I HA 0.366 4.903 4.170 0.611 0.000 0.291 638 I C -1.001 174.938 176.117 -0.297 0.000 1.046 638 I CA 0.220 61.436 61.300 -0.140 0.000 1.324 638 I CB 0.113 38.077 38.000 -0.059 0.000 1.409 638 I HN 0.533 nan 8.210 nan 0.000 0.494 639 Y N 6.710 127.018 120.300 0.014 0.000 2.549 639 Y HA 0.479 5.396 4.550 0.612 0.000 0.339 639 Y C -2.304 173.602 175.900 0.011 0.000 1.053 639 Y CA -3.001 55.106 58.100 0.013 0.000 1.105 639 Y CB 1.005 39.468 38.460 0.006 0.000 1.258 639 Y HN 0.380 nan 8.280 nan 0.000 0.478 640 P HA 0.155 nan 4.420 nan 0.000 0.276 640 P C -0.139 177.214 177.300 0.088 0.000 1.235 640 P CA -0.140 63.021 63.100 0.102 0.000 0.772 640 P CB 0.707 32.452 31.700 0.075 0.000 0.871 641 G N 2.414 111.250 108.800 0.061 0.000 2.448 641 G HA2 0.219 4.546 3.960 0.611 0.000 0.285 641 G HA3 0.219 4.546 3.960 0.611 0.000 0.285 641 G C 0.327 175.236 174.900 0.015 0.000 1.176 641 G CA -0.357 44.763 45.100 0.032 0.000 0.852 641 G HN 0.367 nan 8.290 nan 0.000 0.530 642 E N -0.196 120.002 120.200 -0.004 0.000 2.279 642 E HA 0.088 4.805 4.350 0.611 0.000 0.199 642 E C 0.537 177.126 176.600 -0.017 0.000 0.893 642 E CA 0.614 57.009 56.400 -0.009 0.000 0.978 642 E CB 0.500 30.190 29.700 -0.018 0.000 0.964 642 E HN 0.738 nan 8.360 nan 0.000 0.486 643 N N -0.550 118.132 118.700 -0.030 0.000 3.127 643 N HA 0.333 5.440 4.740 0.611 0.000 0.239 643 N C -1.667 173.805 175.510 -0.064 0.000 1.407 643 N CA -0.554 52.472 53.050 -0.040 0.000 0.891 643 N CB 1.059 39.522 38.487 -0.039 0.000 1.447 643 N HN -0.128 nan 8.380 nan 0.000 0.507 644 I N 0.056 120.576 120.570 -0.083 0.000 2.545 644 I HA 0.372 4.909 4.170 0.611 0.000 0.292 644 I C -0.988 175.027 176.117 -0.170 0.000 1.040 644 I CA -0.626 60.587 61.300 -0.143 0.000 1.068 644 I CB 2.140 40.042 38.000 -0.163 0.000 1.251 644 I HN 0.530 nan 8.210 nan 0.000 0.424 645 Q N 6.025 125.692 119.800 -0.222 0.000 2.321 645 Q HA 0.725 5.432 4.340 0.611 0.000 0.270 645 Q C -1.387 174.436 176.000 -0.295 0.000 1.032 645 Q CA -0.489 55.194 55.803 -0.199 0.000 0.784 645 Q CB 3.322 31.984 28.738 -0.127 0.000 1.264 645 Q HN 0.494 nan 8.270 nan 0.000 0.448 646 I N 1.499 121.909 120.570 -0.266 0.000 2.656 646 I HA 0.468 5.005 4.170 0.611 0.000 0.292 646 I C -0.628 175.401 176.117 -0.147 0.000 1.144 646 I CA -0.792 60.336 61.300 -0.287 0.000 1.038 646 I CB 2.031 39.755 38.000 -0.460 0.000 1.244 646 I HN 0.513 nan 8.210 nan 0.000 0.420 680 L N 1.765 122.954 121.223 -0.056 0.000 2.343 680 L HA 0.920 5.627 4.340 0.611 0.000 0.275 680 L C 0.871 177.696 176.870 -0.076 0.000 1.056 680 L CA -0.320 54.486 54.840 -0.057 0.000 0.804 680 L CB 2.101 44.122 42.059 -0.064 0.000 1.203 680 L HN 1.010 nan 8.230 nan 0.000 0.440 681 S N 0.825 116.491 115.700 -0.058 0.000 2.547 681 S HA 0.963 5.799 4.470 0.611 0.000 0.270 681 S C -1.266 173.309 174.600 -0.042 0.000 1.150 681 S CA -0.414 57.748 58.200 -0.065 0.000 0.850 681 S CB 1.797 64.963 63.200 -0.057 0.000 1.118 681 S HN 0.980 nan 8.310 nan 0.000 0.461 682 A N 0.921 123.715 122.820 -0.045 0.000 2.486 682 A HA 0.892 5.579 4.320 0.611 0.000 0.300 682 A C 0.108 177.677 177.584 -0.025 0.000 1.048 682 A CA -0.390 51.632 52.037 -0.025 0.000 0.696 682 A CB 1.246 20.239 19.000 -0.012 0.000 1.278 682 A HN 1.741 nan 8.150 nan 0.000 0.405 683 G N 0.224 109.015 108.800 -0.015 0.000 2.390 683 G HA2 0.491 4.818 3.960 0.611 0.000 0.270 683 G HA3 0.491 4.818 3.960 0.611 0.000 0.270 683 G C 0.379 175.276 174.900 -0.005 0.000 1.211 683 G CA -0.455 44.638 45.100 -0.012 0.000 0.842 683 G HN 0.693 nan 8.290 nan 0.000 0.519 684 L N 0.762 121.983 121.223 -0.003 0.000 2.513 684 L HA 0.140 4.847 4.340 0.611 0.000 0.222 684 L C 1.283 178.160 176.870 0.011 0.000 1.096 684 L CA 0.113 54.957 54.840 0.006 0.000 0.857 684 L CB -0.171 41.893 42.059 0.008 0.000 1.026 684 L HN 0.662 nan 8.230 nan 0.000 0.469 685 Q N 0.679 120.483 119.800 0.008 0.000 2.475 685 Q HA -0.239 4.467 4.340 0.611 0.000 0.280 685 Q C -0.173 175.837 176.000 0.015 0.000 1.234 685 Q CA 0.295 56.104 55.803 0.010 0.000 0.873 685 Q CB -0.822 27.922 28.738 0.009 0.000 1.256 685 Q HN 0.318 nan 8.270 nan 0.000 0.475 686 K N -4.629 115.782 120.400 0.019 0.000 3.500 686 K HA -0.213 4.474 4.320 0.611 0.000 0.313 686 K C 0.136 176.755 176.600 0.032 0.000 1.338 686 K CA 1.285 57.588 56.287 0.027 0.000 0.963 686 K CB -2.228 30.287 32.500 0.024 0.000 1.267 686 K HN 0.641 nan 8.250 nan 0.000 0.448 687 A N 2.105 124.944 122.820 0.031 0.000 2.546 687 A HA 0.330 5.016 4.320 0.611 0.000 0.243 687 A C -1.934 175.678 177.584 0.047 0.000 1.063 687 A CA -0.547 51.511 52.037 0.035 0.000 0.757 687 A CB -0.160 18.860 19.000 0.033 0.000 0.991 687 A HN -0.037 nan 8.150 nan 0.000 0.503 688 P HA 0.243 nan 4.420 nan 0.000 0.265 688 P C -0.602 176.743 177.300 0.075 0.000 1.193 688 P CA 0.147 63.281 63.100 0.057 0.000 0.765 688 P CB 0.807 32.533 31.700 0.043 0.000 0.823 689 V N 3.750 123.720 119.914 0.095 0.000 2.733 689 V HA 0.387 4.874 4.120 0.611 0.000 0.306 689 V C 0.381 176.549 176.094 0.122 0.000 1.084 689 V CA -0.337 62.029 62.300 0.111 0.000 0.905 689 V CB 1.858 33.738 31.823 0.094 0.000 1.010 689 V HN 0.611 nan 8.190 nan 0.000 0.424 690 K N 4.470 124.947 120.400 0.128 0.000 2.485 690 K HA 0.394 5.081 4.320 0.611 0.000 0.200 690 K C -0.354 176.178 176.600 -0.113 0.000 1.344 690 K CA -0.031 56.273 56.287 0.029 0.000 0.948 690 K CB 0.456 32.978 32.500 0.037 0.000 1.454 690 K HN 0.499 nan 8.250 nan 0.000 0.502 691 F N 1.751 121.737 119.950 0.060 0.000 2.422 691 F HA 0.422 5.316 4.527 0.611 0.000 0.333 691 F C -0.429 175.409 175.800 0.064 0.000 1.095 691 F CA -0.911 57.123 58.000 0.057 0.000 1.038 691 F CB 2.003 41.031 39.000 0.047 0.000 1.156 691 F HN -0.311 nan 8.300 nan 0.000 0.483 692 V N 3.373 123.428 119.914 0.234 0.000 2.638 692 V HA 0.585 5.072 4.120 0.611 0.000 0.306 692 V C -0.726 175.506 176.094 0.230 0.000 1.052 692 V CA -0.970 61.457 62.300 0.213 0.000 0.885 692 V CB 2.025 33.965 31.823 0.195 0.000 0.999 692 V HN 0.751 nan 8.190 nan 0.000 0.424 693 R N 3.543 124.175 120.500 0.220 0.000 2.514 693 R HA 0.579 5.285 4.340 0.611 0.000 0.296 693 R C -1.940 174.503 176.300 0.239 0.000 1.012 693 R CA -0.414 55.806 56.100 0.199 0.000 0.897 693 R CB 1.648 32.025 30.300 0.128 0.000 1.184 693 R HN 0.608 nan 8.270 nan 0.000 0.440 709 F N 1.923 121.837 119.950 -0.061 0.000 2.831 709 F HA 0.706 5.600 4.527 0.611 0.000 0.346 709 F C -1.795 173.972 175.800 -0.055 0.000 1.224 709 F CA -0.454 57.502 58.000 -0.074 0.000 1.048 709 F CB 1.666 40.615 39.000 -0.084 0.000 1.339 709 F HN 0.579 nan 8.300 nan 0.000 0.514 710 V N 6.403 126.236 119.914 -0.134 0.000 2.623 710 V HA 0.441 4.928 4.120 0.611 0.000 0.304 710 V C -1.100 174.920 176.094 -0.123 0.000 1.054 710 V CA -0.780 61.486 62.300 -0.056 0.000 0.882 710 V CB 1.791 33.582 31.823 -0.053 0.000 1.002 710 V HN 0.574 nan 8.190 nan 0.000 0.424 711 L N 4.511 125.701 121.223 -0.055 0.000 2.295 711 L HA 0.795 5.501 4.340 0.611 0.000 0.285 711 L C 0.158 176.982 176.870 -0.076 0.000 1.035 711 L CA 0.714 55.512 54.840 -0.070 0.000 0.806 711 L CB 1.775 43.811 42.059 -0.039 0.000 1.214 711 L HN 0.749 nan 8.230 nan 0.000 0.426 712 T N 6.747 121.256 114.554 -0.074 0.000 2.824 712 T HA 0.721 5.437 4.350 0.611 0.000 0.280 712 T C -0.210 174.448 174.700 -0.069 0.000 0.995 712 T CA -0.206 61.850 62.100 -0.073 0.000 1.009 712 T CB 0.956 69.788 68.868 -0.060 0.000 0.955 712 T HN 0.625 nan 8.240 nan 0.000 0.452 713 I N -0.983 119.534 120.570 -0.087 0.000 3.074 713 I HA 0.632 5.168 4.170 0.611 0.000 0.310 713 I C -0.427 175.661 176.117 -0.047 0.000 1.153 713 I CA -1.328 59.929 61.300 -0.072 0.000 0.993 713 I CB 2.236 40.139 38.000 -0.161 0.000 1.237 713 I HN 0.449 nan 8.210 nan 0.000 0.443 714 E N 3.956 124.163 120.200 0.013 0.000 2.129 714 E HA 0.267 4.984 4.350 0.611 0.000 0.283 714 E C -0.992 175.651 176.600 0.071 0.000 1.080 714 E CA -0.244 56.178 56.400 0.036 0.000 0.867 714 E CB 0.807 30.542 29.700 0.057 0.000 1.056 714 E HN 0.525 nan 8.360 nan 0.000 0.404 715 K N 0.000 120.416 120.400 0.027 0.000 2.780 715 K HA 0.000 4.687 4.320 0.611 0.000 0.191 715 K CA 0.000 56.318 56.287 0.051 0.000 0.838 715 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 715 K HN 0.000 nan 8.250 nan 0.000 0.543