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 2w4x_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLQPPPQQLI VQNKTIDLPA VYQLNGGEEA NPHAVKVLKE LLSXXXXXXX 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 VRSFAVFFDD 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 LDATTD 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 0.000 174.596 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 5 L N 2.380 123.586 121.223 -0.027 0.000 2.615 5 L HA 0.164 4.490 4.340 -0.024 0.000 0.284 5 L C 0.484 177.308 176.870 -0.076 0.000 1.237 5 L CA 0.537 55.342 54.840 -0.058 0.000 0.905 5 L CB 0.180 42.202 42.059 -0.061 0.000 1.149 5 L HN 0.409 nan 8.230 nan 0.000 0.499 6 Q N 4.033 123.753 119.800 -0.133 0.000 2.321 6 Q HA 0.447 4.772 4.340 -0.024 0.000 0.270 6 Q C -2.362 173.402 176.000 -0.393 0.000 1.032 6 Q CA -1.948 53.720 55.803 -0.225 0.000 0.784 6 Q CB 2.400 31.006 28.738 -0.219 0.000 1.264 6 Q HN 0.301 nan 8.270 nan 0.000 0.448 7 P HA 0.156 nan 4.420 nan 0.000 0.272 7 P C -2.494 174.674 177.300 -0.220 0.000 1.230 7 P CA -1.211 61.707 63.100 -0.304 0.000 0.788 7 P CB -0.230 31.256 31.700 -0.358 0.000 0.949 8 P HA 0.211 nan 4.420 nan 0.000 0.271 8 P C -2.499 174.820 177.300 0.033 0.000 1.220 8 P CA -1.440 61.651 63.100 -0.014 0.000 0.768 8 P CB -0.840 30.872 31.700 0.021 0.000 0.848 9 P HA 0.051 nan 4.420 nan 0.000 0.269 9 P C 1.192 178.502 177.300 0.017 0.000 1.215 9 P CA 0.053 63.196 63.100 0.071 0.000 0.780 9 P CB 0.349 32.077 31.700 0.047 0.000 0.898 10 Q N 0.812 120.569 119.800 -0.071 0.000 2.124 10 Q HA -0.162 4.164 4.340 -0.024 0.000 0.202 10 Q C 0.547 176.497 176.000 -0.083 0.000 0.977 10 Q CA 1.631 57.315 55.803 -0.199 0.000 0.850 10 Q CB 0.113 28.521 28.738 -0.550 0.000 0.901 10 Q HN 0.581 nan 8.270 nan 0.000 0.429 11 Q N -0.472 119.306 119.800 -0.036 0.000 2.289 11 Q HA 0.524 4.849 4.340 -0.024 0.000 0.270 11 Q C -2.012 174.004 176.000 0.027 0.000 1.038 11 Q CA -0.279 55.531 55.803 0.011 0.000 0.812 11 Q CB 1.727 30.491 28.738 0.044 0.000 1.300 11 Q HN 0.144 nan 8.270 nan 0.000 0.427 12 L N 5.837 127.077 121.223 0.029 0.000 2.543 12 L HA 0.585 4.911 4.340 -0.024 0.000 0.265 12 L C -1.963 174.924 176.870 0.030 0.000 0.945 12 L CA -0.518 54.340 54.840 0.029 0.000 0.869 12 L CB 1.809 43.880 42.059 0.020 0.000 1.294 12 L HN 0.783 nan 8.230 nan 0.000 0.405 13 I N 5.207 125.797 120.570 0.033 0.000 2.447 13 I HA 0.455 4.610 4.170 -0.024 0.000 0.287 13 I C -0.547 175.584 176.117 0.024 0.000 1.023 13 I CA -0.711 60.608 61.300 0.031 0.000 1.083 13 I CB 2.234 40.259 38.000 0.043 0.000 1.245 13 I HN 0.250 nan 8.210 nan 0.000 0.434 14 V N 5.895 125.819 119.914 0.018 0.000 2.513 14 V HA 0.305 4.411 4.120 -0.024 0.000 0.299 14 V C 0.303 176.404 176.094 0.013 0.000 1.035 14 V CA -0.519 61.788 62.300 0.012 0.000 0.889 14 V CB 1.763 33.590 31.823 0.006 0.000 0.988 14 V HN 0.653 nan 8.190 nan 0.000 0.440 15 Q N 1.880 121.687 119.800 0.011 0.000 2.373 15 Q HA 0.170 4.495 4.340 -0.024 0.000 0.210 15 Q C 1.194 177.200 176.000 0.010 0.000 0.913 15 Q CA 1.079 56.890 55.803 0.013 0.000 0.911 15 Q CB -0.322 28.425 28.738 0.016 0.000 1.040 15 Q HN 0.938 nan 8.270 nan 0.000 0.521 16 N N -1.461 117.242 118.700 0.005 0.000 2.925 16 N HA -0.167 4.559 4.740 -0.024 0.000 0.244 16 N C -1.024 174.488 175.510 0.004 0.000 1.000 16 N CA 0.754 53.806 53.050 0.003 0.000 0.895 16 N CB -0.244 38.246 38.487 0.005 0.000 1.119 16 N HN 0.091 nan 8.380 nan 0.000 0.569 17 K N -0.543 119.860 120.400 0.005 0.000 2.288 17 K HA 0.711 5.016 4.320 -0.024 0.000 0.234 17 K C -0.052 176.549 176.600 0.001 0.000 1.037 17 K CA -0.203 56.087 56.287 0.005 0.000 0.914 17 K CB 1.775 34.281 32.500 0.010 0.000 1.197 17 K HN 0.112 nan 8.250 nan 0.000 0.471 18 T N -0.940 113.614 114.554 0.001 0.000 3.767 18 T HA 0.362 4.698 4.350 -0.024 0.000 0.360 18 T C -0.831 173.868 174.700 -0.001 0.000 1.181 18 T CA -0.946 61.151 62.100 -0.005 0.000 1.110 18 T CB 0.287 69.148 68.868 -0.012 0.000 1.201 18 T HN 0.641 nan 8.240 nan 0.000 0.474 19 I N 0.757 121.328 120.570 0.001 0.000 3.062 19 I HA 0.854 5.009 4.170 -0.024 0.000 0.316 19 I C -1.026 175.092 176.117 0.002 0.000 1.041 19 I CA -0.939 60.366 61.300 0.008 0.000 1.069 19 I CB 1.583 39.595 38.000 0.020 0.000 1.300 19 I HN 0.457 nan 8.210 nan 0.000 0.518 20 D N 3.072 123.478 120.400 0.010 0.000 2.193 20 D HA 0.347 4.973 4.640 -0.024 0.000 0.249 20 D C -0.106 176.207 176.300 0.020 0.000 1.034 20 D CA -0.320 53.684 54.000 0.007 0.000 0.902 20 D CB 1.788 42.595 40.800 0.013 0.000 1.182 20 D HN 0.473 nan 8.370 nan 0.000 0.436 21 L N 3.191 124.420 121.223 0.010 0.000 2.640 21 L HA 0.025 4.351 4.340 -0.024 0.000 0.280 21 L C -1.883 175.024 176.870 0.062 0.000 1.229 21 L CA -0.766 54.095 54.840 0.036 0.000 0.919 21 L CB 0.297 42.365 42.059 0.015 0.000 1.168 21 L HN 0.145 nan 8.230 nan 0.000 0.496 22 P HA 0.060 nan 4.420 nan 0.000 0.276 22 P C 0.046 177.432 177.300 0.143 0.000 1.235 22 P CA -0.227 62.940 63.100 0.110 0.000 0.772 22 P CB 1.227 33.010 31.700 0.139 0.000 0.871 23 A N 4.206 127.082 122.820 0.094 0.000 1.902 23 A HA -0.019 4.286 4.320 -0.024 0.000 0.217 23 A C 0.926 178.551 177.584 0.069 0.000 1.181 23 A CA 1.383 53.468 52.037 0.080 0.000 0.623 23 A CB -0.635 18.389 19.000 0.041 0.000 0.818 23 A HN 0.459 nan 8.150 nan 0.000 0.443 24 V N -0.279 119.662 119.914 0.044 0.000 2.483 24 V HA 0.568 4.674 4.120 -0.024 0.000 0.295 24 V C -0.424 175.696 176.094 0.044 0.000 1.035 24 V CA -0.695 61.583 62.300 -0.036 0.000 0.896 24 V CB 0.598 32.391 31.823 -0.050 0.000 0.986 24 V HN 0.537 nan 8.190 nan 0.000 0.447 25 Y N 1.049 121.358 120.300 0.015 0.000 2.644 25 Y HA 0.758 5.294 4.550 -0.023 0.000 0.338 25 Y C -0.685 175.222 175.900 0.012 0.000 1.119 25 Y CA -1.269 56.840 58.100 0.015 0.000 1.060 25 Y CB 1.973 40.443 38.460 0.017 0.000 1.294 25 Y HN 0.555 nan 8.280 nan 0.000 0.472 26 Q N 2.660 122.629 119.800 0.282 0.000 2.320 26 Q HA 0.422 4.747 4.340 -0.024 0.000 0.268 26 Q C -2.045 174.097 176.000 0.238 0.000 1.023 26 Q CA -0.696 55.217 55.803 0.182 0.000 0.744 26 Q CB 1.733 30.522 28.738 0.085 0.000 1.246 26 Q HN 0.959 nan 8.270 nan 0.000 0.462 27 L N 4.167 125.544 121.223 0.255 0.000 2.319 27 L HA 0.356 4.682 4.340 -0.024 0.000 0.280 27 L C -0.748 176.174 176.870 0.087 0.000 1.099 27 L CA -0.140 54.792 54.840 0.154 0.000 0.828 27 L CB 0.801 42.956 42.059 0.159 0.000 1.150 27 L HN 0.693 nan 8.230 nan 0.000 0.442 28 N N 2.636 121.370 118.700 0.058 0.000 2.479 28 N HA 0.524 5.250 4.740 -0.024 0.000 0.261 28 N C 0.223 175.757 175.510 0.039 0.000 0.979 28 N CA 0.503 53.585 53.050 0.052 0.000 0.930 28 N CB 1.495 40.022 38.487 0.065 0.000 1.172 28 N HN 0.735 nan 8.380 nan 0.000 0.499 29 G N 1.696 110.516 108.800 0.033 0.000 2.184 29 G HA2 -0.196 3.750 3.960 -0.024 0.000 0.206 29 G HA3 -0.196 3.750 3.960 -0.024 0.000 0.206 29 G C 1.021 175.929 174.900 0.013 0.000 0.995 29 G CA 0.161 45.276 45.100 0.024 0.000 0.651 29 G HN 0.843 nan 8.290 nan 0.000 0.511 30 G N 0.378 109.188 108.800 0.017 0.000 2.503 30 G HA2 -0.145 3.801 3.960 -0.024 0.000 0.221 30 G HA3 -0.145 3.801 3.960 -0.024 0.000 0.221 30 G C 1.258 176.164 174.900 0.010 0.000 1.131 30 G CA 1.707 46.816 45.100 0.015 0.000 0.756 30 G HN 0.477 nan 8.290 nan 0.000 0.572 31 E N -0.505 119.701 120.200 0.011 0.000 2.478 31 E HA 0.117 4.453 4.350 -0.024 0.000 0.194 31 E C 1.857 178.456 176.600 -0.001 0.000 1.045 31 E CA 0.322 56.725 56.400 0.005 0.000 0.868 31 E CB 0.563 30.267 29.700 0.007 0.000 0.885 31 E HN 0.710 nan 8.360 nan 0.000 0.505 32 E N -0.718 119.483 120.200 0.002 0.000 2.453 32 E HA 0.268 4.603 4.350 -0.024 0.000 0.211 32 E C 0.255 176.854 176.600 -0.002 0.000 0.897 32 E CA 0.075 56.476 56.400 0.002 0.000 1.063 32 E CB 0.656 30.362 29.700 0.011 0.000 1.080 32 E HN 0.088 nan 8.360 nan 0.000 0.512 33 A N 0.985 123.803 122.820 -0.004 0.000 2.257 33 A HA 0.311 4.617 4.320 -0.024 0.000 0.289 33 A C -0.038 177.532 177.584 -0.023 0.000 1.095 33 A CA -0.506 51.528 52.037 -0.005 0.000 0.836 33 A CB 0.309 19.307 19.000 -0.004 0.000 1.111 33 A HN 0.236 nan 8.150 nan 0.000 0.497 34 N N 0.683 119.369 118.700 -0.023 0.000 2.374 34 N HA 0.049 4.774 4.740 -0.024 0.000 0.269 34 N C -1.834 173.632 175.510 -0.073 0.000 1.310 34 N CA -1.366 51.645 53.050 -0.065 0.000 0.877 34 N CB 0.599 39.072 38.487 -0.022 0.000 1.096 34 N HN 0.145 nan 8.380 nan 0.000 0.484 35 P HA -0.148 nan 4.420 nan 0.000 0.218 35 P C 0.429 177.732 177.300 0.005 0.000 1.146 35 P CA 1.554 64.594 63.100 -0.099 0.000 0.813 35 P CB 0.017 31.619 31.700 -0.163 0.000 0.778 36 H N -1.037 118.061 119.070 0.047 0.000 2.389 36 H HA 0.046 4.587 4.556 -0.024 0.000 0.299 36 H C 2.013 177.477 175.328 0.226 0.000 1.081 36 H CA 0.838 56.947 56.048 0.101 0.000 1.345 36 H CB -0.262 29.492 29.762 -0.013 0.000 1.393 36 H HN 0.088 nan 8.280 nan 0.000 0.520 37 A N 0.564 123.569 122.820 0.309 0.000 1.968 37 A HA -0.064 4.242 4.320 -0.024 0.000 0.217 37 A C 2.449 180.065 177.584 0.055 0.000 1.169 37 A CA 0.959 53.107 52.037 0.184 0.000 0.638 37 A CB -0.437 18.620 19.000 0.095 0.000 0.812 37 A HN 0.215 nan 8.150 nan 0.000 0.446 38 V N 0.046 119.988 119.914 0.048 0.000 2.488 38 V HA -0.182 3.924 4.120 -0.024 0.000 0.246 38 V C 2.472 178.578 176.094 0.020 0.000 1.046 38 V CA 2.056 64.359 62.300 0.006 0.000 1.053 38 V CB -0.461 31.364 31.823 0.003 0.000 0.679 38 V HN 0.638 nan 8.190 nan 0.000 0.458 39 K N 0.174 120.609 120.400 0.059 0.000 2.044 39 K HA -0.194 4.112 4.320 -0.024 0.000 0.210 39 K C 2.077 178.706 176.600 0.049 0.000 1.049 39 K CA 1.937 58.262 56.287 0.064 0.000 0.927 39 K CB -0.257 32.304 32.500 0.101 0.000 0.713 39 K HN 0.336 nan 8.250 nan 0.000 0.443 40 V N 1.725 121.672 119.914 0.055 0.000 2.332 40 V HA -0.269 3.837 4.120 -0.024 0.000 0.248 40 V C 2.362 178.453 176.094 -0.005 0.000 1.055 40 V CA 1.640 63.947 62.300 0.012 0.000 1.038 40 V CB -0.488 31.309 31.823 -0.043 0.000 0.651 40 V HN 0.361 nan 8.190 nan 0.000 0.450 41 L N 0.176 121.383 121.223 -0.026 0.000 2.046 41 L HA -0.133 4.193 4.340 -0.024 0.000 0.208 41 L C 2.475 179.319 176.870 -0.042 0.000 1.077 41 L CA 1.921 56.730 54.840 -0.052 0.000 0.747 41 L CB -0.794 41.189 42.059 -0.127 0.000 0.896 41 L HN 0.175 nan 8.230 nan 0.000 0.432 42 K N -0.045 120.342 120.400 -0.022 0.000 2.103 42 K HA -0.215 4.090 4.320 -0.024 0.000 0.207 42 K C 1.963 178.573 176.600 0.017 0.000 1.048 42 K CA 1.974 58.264 56.287 0.004 0.000 0.930 42 K CB -0.316 32.201 32.500 0.028 0.000 0.716 42 K HN 0.566 nan 8.250 nan 0.000 0.444 43 E N 0.543 120.752 120.200 0.015 0.000 2.208 43 E HA -0.042 4.294 4.350 -0.024 0.000 0.193 43 E C 1.996 178.603 176.600 0.011 0.000 0.988 43 E CA 0.381 56.790 56.400 0.016 0.000 0.828 43 E CB 0.005 29.713 29.700 0.014 0.000 0.763 43 E HN 0.201 nan 8.360 nan 0.000 0.478 44 L N 0.124 121.355 121.223 0.013 0.000 2.313 44 L HA -0.064 4.262 4.340 -0.024 0.000 0.214 44 L C 1.229 178.109 176.870 0.016 0.000 1.119 44 L CA 0.200 55.050 54.840 0.017 0.000 0.809 44 L CB 0.208 42.308 42.059 0.068 0.000 0.933 44 L HN 0.127 nan 8.230 nan 0.000 0.449 45 L N -0.931 120.295 121.223 0.004 0.000 2.791 45 L HA 0.219 4.544 4.340 -0.024 0.000 0.239 45 L C 1.171 178.095 176.870 0.090 0.000 1.203 45 L CA 0.388 55.229 54.840 0.003 0.000 1.002 45 L CB -0.418 41.540 42.059 -0.168 0.000 1.295 45 L HN -0.017 nan 8.230 nan 0.000 0.504 55 M N 1.077 120.737 119.600 0.100 0.000 2.240 55 M HA 0.487 4.953 4.480 -0.024 0.000 0.333 55 M C -0.321 176.048 176.300 0.115 0.000 1.110 55 M CA -0.414 54.946 55.300 0.100 0.000 1.173 55 M CB 0.633 33.292 32.600 0.099 0.000 1.458 55 M HN 0.461 nan 8.290 nan 0.000 0.458 56 L N 6.181 127.455 121.223 0.086 0.000 2.281 56 L HA 0.417 4.743 4.340 -0.024 0.000 0.285 56 L C -1.181 175.722 176.870 0.054 0.000 1.074 56 L CA -0.272 54.618 54.840 0.082 0.000 0.817 56 L CB 0.429 42.538 42.059 0.083 0.000 1.168 56 L HN 0.729 nan 8.230 nan 0.000 0.434 57 I N 3.898 124.492 120.570 0.039 0.000 2.389 57 I HA 0.266 4.421 4.170 -0.024 0.000 0.288 57 I C -0.295 175.804 176.117 -0.031 0.000 0.999 57 I CA -0.352 60.921 61.300 -0.046 0.000 1.129 57 I CB 1.950 39.871 38.000 -0.131 0.000 1.288 57 I HN 0.495 nan 8.210 nan 0.000 0.444 58 S N 7.438 123.111 115.700 -0.046 0.000 2.449 58 S HA 0.669 5.125 4.470 -0.024 0.000 0.310 58 S C -0.517 174.056 174.600 -0.044 0.000 1.096 58 S CA -0.570 57.638 58.200 0.013 0.000 1.095 58 S CB 1.923 65.213 63.200 0.151 0.000 1.007 58 S HN 0.548 nan 8.310 nan 0.000 0.474 59 I N 2.184 122.740 120.570 -0.023 0.000 2.619 59 I HA 0.801 4.957 4.170 -0.024 0.000 0.292 59 I C -0.256 175.865 176.117 0.007 0.000 1.100 59 I CA 0.085 61.359 61.300 -0.043 0.000 1.043 59 I CB 1.595 39.540 38.000 -0.092 0.000 1.239 59 I HN 0.844 nan 8.210 nan 0.000 0.420 60 G N 5.126 113.942 108.800 0.026 0.000 2.322 60 G HA2 0.347 4.293 3.960 -0.024 0.000 0.295 60 G HA3 0.347 4.293 3.960 -0.024 0.000 0.295 60 G C -2.069 172.868 174.900 0.063 0.000 1.369 60 G CA -0.730 44.395 45.100 0.042 0.000 0.821 60 G HN 0.528 nan 8.290 nan 0.000 0.536 61 E N 0.272 120.507 120.200 0.059 0.000 2.232 61 E HA 0.527 4.863 4.350 -0.024 0.000 0.265 61 E C 0.101 176.743 176.600 0.070 0.000 1.001 61 E CA -0.881 55.561 56.400 0.070 0.000 0.870 61 E CB 1.271 31.002 29.700 0.053 0.000 1.175 61 E HN 0.524 nan 8.360 nan 0.000 0.407 62 K N 0.592 121.035 120.400 0.073 0.000 2.504 62 K HA 0.051 4.357 4.320 -0.024 0.000 0.278 62 K C 0.707 177.329 176.600 0.037 0.000 1.025 62 K CA 1.390 57.711 56.287 0.056 0.000 1.093 62 K CB -0.256 32.271 32.500 0.045 0.000 0.873 62 K HN 0.746 nan 8.250 nan 0.000 0.483 63 G N 3.335 112.153 108.800 0.030 0.000 2.279 63 G HA2 -0.213 3.733 3.960 -0.024 0.000 0.223 63 G HA3 -0.213 3.733 3.960 -0.024 0.000 0.223 63 G C -0.250 174.662 174.900 0.019 0.000 1.015 63 G CA -0.025 45.086 45.100 0.018 0.000 0.621 63 G HN 0.689 nan 8.290 nan 0.000 0.506 64 D N 0.834 121.252 120.400 0.030 0.000 2.472 64 D HA 0.330 4.956 4.640 -0.024 0.000 0.237 64 D C 1.531 177.848 176.300 0.027 0.000 1.141 64 D CA 0.170 54.187 54.000 0.029 0.000 0.875 64 D CB 0.798 41.621 40.800 0.039 0.000 1.192 64 D HN 0.380 nan 8.370 nan 0.000 0.450 65 K N 0.388 120.799 120.400 0.019 0.000 2.209 65 K HA -0.128 4.178 4.320 -0.024 0.000 0.204 65 K C 1.915 178.529 176.600 0.024 0.000 1.048 65 K CA 1.134 57.429 56.287 0.013 0.000 0.940 65 K CB 0.055 32.560 32.500 0.009 0.000 0.729 65 K HN 0.396 nan 8.250 nan 0.000 0.451 66 S N 0.180 115.905 115.700 0.043 0.000 2.428 66 S HA -0.069 4.387 4.470 -0.024 0.000 0.230 66 S C 1.622 176.294 174.600 0.119 0.000 1.014 66 S CA 0.840 59.081 58.200 0.067 0.000 0.957 66 S CB -0.159 63.081 63.200 0.065 0.000 0.784 66 S HN 0.148 nan 8.310 nan 0.000 0.499 67 V N -1.923 118.065 119.914 0.124 0.000 3.121 67 V HA 0.478 4.584 4.120 -0.024 0.000 0.344 67 V C 1.635 177.794 176.094 0.108 0.000 1.390 67 V CA -0.601 61.833 62.300 0.224 0.000 1.177 67 V CB -0.655 31.308 31.823 0.235 0.000 1.163 67 V HN 0.173 nan 8.190 nan 0.000 0.484 68 R N 1.244 121.745 120.500 0.002 0.000 2.080 68 R HA -0.137 4.189 4.340 -0.024 0.000 0.236 68 R C 2.275 178.484 176.300 -0.151 0.000 1.137 68 R CA 2.222 58.290 56.100 -0.053 0.000 0.943 68 R CB -0.292 29.972 30.300 -0.061 0.000 0.846 68 R HN 0.558 nan 8.270 nan 0.000 0.431 69 K N -0.026 120.167 120.400 -0.345 0.000 2.286 69 K HA -0.184 4.122 4.320 -0.024 0.000 0.203 69 K C 0.457 176.725 176.600 -0.553 0.000 1.045 69 K CA 1.480 57.430 56.287 -0.563 0.000 0.935 69 K CB 0.092 32.039 32.500 -0.922 0.000 0.737 69 K HN 0.293 nan 8.250 nan 0.000 0.460 70 Y N -0.585 119.707 120.300 -0.014 0.000 2.636 70 Y HA 0.158 4.694 4.550 -0.024 0.000 0.260 70 Y C 1.782 177.610 175.900 -0.121 0.000 1.177 70 Y CA -0.075 57.980 58.100 -0.076 0.000 1.209 70 Y CB 0.294 38.748 38.460 -0.011 0.000 1.166 70 Y HN 0.081 nan 8.280 nan 0.000 0.531 71 S N -0.061 115.648 115.700 0.016 0.000 2.474 71 S HA -0.141 4.315 4.470 -0.024 0.000 0.235 71 S C 1.802 176.379 174.600 -0.039 0.000 0.997 71 S CA 0.633 58.837 58.200 0.005 0.000 0.949 71 S CB -0.058 63.144 63.200 0.003 0.000 0.766 71 S HN 0.382 nan 8.310 nan 0.000 0.517 72 R N 0.586 121.046 120.500 -0.066 0.000 2.236 72 R HA 0.232 4.558 4.340 -0.024 0.000 0.208 72 R C 2.153 178.382 176.300 -0.118 0.000 1.036 72 R CA 0.783 56.836 56.100 -0.078 0.000 1.001 72 R CB -0.083 30.177 30.300 -0.067 0.000 0.896 72 R HN 0.419 nan 8.270 nan 0.000 0.464 73 Q N -0.103 119.570 119.800 -0.212 0.000 2.398 73 Q HA 0.125 4.451 4.340 -0.024 0.000 0.204 73 Q C 0.266 176.126 176.000 -0.233 0.000 0.932 73 Q CA 0.455 56.025 55.803 -0.388 0.000 0.916 73 Q CB 0.463 28.555 28.738 -1.078 0.000 1.024 73 Q HN 0.338 nan 8.270 nan 0.000 0.504 74 I N 3.782 124.293 120.570 -0.099 0.000 2.471 74 I HA 0.085 4.241 4.170 -0.024 0.000 0.286 74 I C -2.045 174.087 176.117 0.026 0.000 1.079 74 I CA -1.856 59.475 61.300 0.051 0.000 1.398 74 I CB 0.489 38.540 38.000 0.085 0.000 1.403 74 I HN -0.184 nan 8.210 nan 0.000 0.530 75 P HA -0.013 nan 4.420 nan 0.000 0.268 75 P C -0.501 176.735 177.300 -0.107 0.000 1.205 75 P CA -0.118 62.986 63.100 0.008 0.000 0.771 75 P CB 0.463 32.261 31.700 0.164 0.000 0.858 76 D N 2.674 122.887 120.400 -0.311 0.000 2.845 76 D HA 0.052 4.678 4.640 -0.024 0.000 0.235 76 D C -0.639 175.304 176.300 -0.596 0.000 1.158 76 D CA 0.051 53.839 54.000 -0.353 0.000 0.990 76 D CB -0.737 39.875 40.800 -0.314 0.000 1.094 76 D HN 0.270 nan 8.370 nan 0.000 0.486 77 H N 0.571 119.549 119.070 -0.153 0.000 2.806 77 H HA 0.266 4.808 4.556 -0.023 0.000 0.367 77 H C -0.018 175.277 175.328 -0.056 0.000 1.136 77 H CA -0.784 55.157 56.048 -0.179 0.000 1.178 77 H CB 1.286 30.826 29.762 -0.370 0.000 1.718 77 H HN 0.024 nan 8.280 nan 0.000 0.540 78 K N 1.420 121.867 120.400 0.078 0.000 2.511 78 K HA -0.073 4.232 4.320 -0.024 0.000 0.280 78 K C 0.483 177.166 176.600 0.138 0.000 1.008 78 K CA 0.729 57.065 56.287 0.082 0.000 1.050 78 K CB 0.263 32.789 32.500 0.043 0.000 0.889 78 K HN 0.672 nan 8.250 nan 0.000 0.484 79 E N -0.953 119.366 120.200 0.199 0.000 3.496 79 E HA -0.207 4.128 4.350 -0.024 0.000 0.300 79 E C 0.375 177.251 176.600 0.460 0.000 0.877 79 E CA 0.560 57.170 56.400 0.349 0.000 1.050 79 E CB -1.499 28.466 29.700 0.442 0.000 1.532 79 E HN 0.788 nan 8.360 nan 0.000 0.447 80 G N 0.123 109.123 108.800 0.332 0.000 2.539 80 G HA2 0.461 4.407 3.960 -0.024 0.000 0.258 80 G HA3 0.461 4.407 3.960 -0.024 0.000 0.258 80 G C -0.385 174.736 174.900 0.369 0.000 1.202 80 G CA 0.136 45.432 45.100 0.327 0.000 0.851 80 G HN 0.229 nan 8.290 nan 0.000 0.556 81 Y N -1.412 119.086 120.300 0.330 0.000 2.625 81 Y HA 0.654 5.189 4.550 -0.024 0.000 0.338 81 Y C -1.763 174.308 175.900 0.286 0.000 1.123 81 Y CA -2.266 55.993 58.100 0.265 0.000 1.046 81 Y CB 1.450 40.045 38.460 0.225 0.000 1.299 81 Y HN 0.601 nan 8.280 nan 0.000 0.464 82 Y N 3.359 123.833 120.300 0.290 0.000 2.335 82 Y HA 0.719 5.255 4.550 -0.024 0.000 0.338 82 Y C -1.659 174.385 175.900 0.241 0.000 0.977 82 Y CA -1.858 56.356 58.100 0.190 0.000 1.114 82 Y CB 1.452 39.976 38.460 0.107 0.000 1.182 82 Y HN 0.962 nan 8.280 nan 0.000 0.463 83 L N 5.222 126.276 121.223 -0.281 0.000 2.354 83 L HA 0.799 5.125 4.340 -0.024 0.000 0.269 83 L C -1.145 175.335 176.870 -0.650 0.000 1.005 83 L CA -0.402 54.216 54.840 -0.370 0.000 0.819 83 L CB 1.941 43.992 42.059 -0.015 0.000 1.311 83 L HN 0.665 nan 8.230 nan 0.000 0.423 84 S N 2.732 118.124 115.700 -0.512 0.000 2.548 84 S HA 0.800 5.255 4.470 -0.024 0.000 0.276 84 S C -1.650 172.857 174.600 -0.156 0.000 1.129 84 S CA -0.448 57.536 58.200 -0.360 0.000 0.931 84 S CB 1.840 64.797 63.200 -0.405 0.000 1.068 84 S HN 0.422 nan 8.310 nan 0.000 0.480 85 V N 5.235 125.110 119.914 -0.064 0.000 2.532 85 V HA 0.570 4.676 4.120 -0.024 0.000 0.294 85 V C -0.901 175.198 176.094 0.009 0.000 1.036 85 V CA -0.807 61.491 62.300 -0.003 0.000 0.876 85 V CB 1.364 33.216 31.823 0.047 0.000 1.012 85 V HN 0.977 nan 8.190 nan 0.000 0.432 86 N N 2.242 120.952 118.700 0.017 0.000 2.853 86 N HA 0.343 5.069 4.740 -0.024 0.000 0.258 86 N C 0.676 176.205 175.510 0.032 0.000 1.444 86 N CA -0.586 52.480 53.050 0.027 0.000 0.837 86 N CB 0.886 39.393 38.487 0.033 0.000 1.489 86 N HN 0.421 nan 8.380 nan 0.000 0.529 87 E N 0.049 120.269 120.200 0.033 0.000 2.268 87 E HA -0.243 4.093 4.350 -0.024 0.000 0.195 87 E C 1.015 177.639 176.600 0.041 0.000 0.995 87 E CA 1.117 57.538 56.400 0.035 0.000 0.836 87 E CB 0.024 29.742 29.700 0.031 0.000 0.763 87 E HN 0.757 nan 8.360 nan 0.000 0.491 88 K N 1.761 122.188 120.400 0.045 0.000 2.007 88 K HA -0.137 4.169 4.320 -0.024 0.000 0.206 88 K C 1.035 177.669 176.600 0.056 0.000 1.047 88 K CA 1.520 57.838 56.287 0.052 0.000 0.937 88 K CB 0.148 32.684 32.500 0.060 0.000 0.718 88 K HN 0.326 nan 8.250 nan 0.000 0.438 89 E N -0.693 119.537 120.200 0.050 0.000 2.458 89 E HA 0.375 4.710 4.350 -0.024 0.000 0.278 89 E C -1.197 175.399 176.600 -0.006 0.000 1.004 89 E CA -0.972 55.450 56.400 0.038 0.000 0.823 89 E CB 1.298 31.039 29.700 0.068 0.000 1.396 89 E HN 0.077 nan 8.360 nan 0.000 0.463 90 I N 1.080 121.623 120.570 -0.045 0.000 2.433 90 I HA 0.370 4.525 4.170 -0.024 0.000 0.292 90 I C -1.062 174.931 176.117 -0.206 0.000 1.001 90 I CA -1.006 60.221 61.300 -0.122 0.000 1.119 90 I CB 2.119 40.033 38.000 -0.143 0.000 1.289 90 I HN 0.313 nan 8.210 nan 0.000 0.438 91 V N 7.409 127.148 119.914 -0.291 0.000 2.531 91 V HA 0.484 4.590 4.120 -0.024 0.000 0.301 91 V C -0.436 175.457 176.094 -0.336 0.000 1.034 91 V CA -0.515 61.567 62.300 -0.363 0.000 0.865 91 V CB 1.858 33.330 31.823 -0.585 0.000 0.995 91 V HN 0.448 nan 8.190 nan 0.000 0.424 92 L N 4.675 125.743 121.223 -0.258 0.000 2.388 92 L HA 0.854 5.180 4.340 -0.024 0.000 0.267 92 L C -0.128 176.703 176.870 -0.065 0.000 0.995 92 L CA -0.382 54.327 54.840 -0.217 0.000 0.864 92 L CB 1.698 43.558 42.059 -0.331 0.000 1.216 92 L HN 0.736 nan 8.230 nan 0.000 0.430 93 A N 2.324 125.183 122.820 0.064 0.000 2.411 93 A HA 0.787 5.093 4.320 -0.024 0.000 0.285 93 A C -0.032 177.693 177.584 0.235 0.000 1.129 93 A CA -0.352 51.781 52.037 0.160 0.000 0.736 93 A CB 1.298 20.438 19.000 0.233 0.000 1.186 93 A HN 0.645 nan 8.150 nan 0.000 0.445 94 G N 0.544 109.456 108.800 0.187 0.000 2.451 94 G HA2 0.380 4.326 3.960 -0.024 0.000 0.303 94 G HA3 0.380 4.326 3.960 -0.024 0.000 0.303 94 G C 0.544 175.553 174.900 0.182 0.000 1.166 94 G CA -0.348 44.887 45.100 0.225 0.000 0.884 94 G HN 0.679 nan 8.290 nan 0.000 0.514 95 N N -0.500 118.314 118.700 0.190 0.000 2.331 95 N HA 0.002 4.728 4.740 -0.024 0.000 0.180 95 N C 0.175 175.744 175.510 0.097 0.000 1.019 95 N CA 1.419 54.544 53.050 0.125 0.000 0.881 95 N CB 0.190 38.746 38.487 0.114 0.000 0.972 95 N HN 0.724 nan 8.380 nan 0.000 0.435 96 D N -2.629 117.838 120.400 0.111 0.000 2.752 96 D HA 0.173 4.799 4.640 -0.024 0.000 0.313 96 D C 0.293 176.638 176.300 0.074 0.000 1.225 96 D CA -0.610 53.437 54.000 0.078 0.000 0.976 96 D CB 0.188 41.032 40.800 0.073 0.000 1.443 96 D HN -0.129 nan 8.370 nan 0.000 0.515 97 E N -0.669 119.557 120.200 0.044 0.000 2.118 97 E HA -0.204 4.131 4.350 -0.024 0.000 0.195 97 E C 1.734 178.344 176.600 0.018 0.000 0.992 97 E CA 0.871 57.286 56.400 0.025 0.000 0.804 97 E CB 0.056 29.753 29.700 -0.004 0.000 0.741 97 E HN 0.360 nan 8.360 nan 0.000 0.458 98 R N 0.516 121.010 120.500 -0.011 0.000 2.115 98 R HA -0.072 4.254 4.340 -0.024 0.000 0.226 98 R C 2.319 178.507 176.300 -0.185 0.000 1.100 98 R CA 1.207 57.219 56.100 -0.147 0.000 0.980 98 R CB -0.230 29.986 30.300 -0.139 0.000 0.875 98 R HN 0.156 nan 8.270 nan 0.000 0.445 99 G N -0.532 108.312 108.800 0.073 0.000 2.402 99 G HA2 -0.212 3.734 3.960 -0.024 0.000 0.216 99 G HA3 -0.212 3.734 3.960 -0.024 0.000 0.216 99 G C 1.253 176.300 174.900 0.245 0.000 1.162 99 G CA 1.169 46.449 45.100 0.300 0.000 0.777 99 G HN 0.342 nan 8.290 nan 0.000 0.539 100 T N -0.024 114.612 114.554 0.137 0.000 2.708 100 T HA -0.197 4.139 4.350 -0.024 0.000 0.266 100 T C 1.982 176.687 174.700 0.008 0.000 1.037 100 T CA 1.319 63.456 62.100 0.063 0.000 1.146 100 T CB -0.414 68.486 68.868 0.053 0.000 0.865 100 T HN 0.353 nan 8.240 nan 0.000 0.435 101 Y N 0.800 121.048 120.300 -0.087 0.000 2.165 101 Y HA -0.262 4.274 4.550 -0.024 0.000 0.286 101 Y C 2.127 178.001 175.900 -0.044 0.000 1.155 101 Y CA 1.288 59.334 58.100 -0.090 0.000 1.164 101 Y CB -0.405 37.986 38.460 -0.114 0.000 0.978 101 Y HN 0.166 nan 8.280 nan 0.000 0.513 102 Y N -0.377 119.937 120.300 0.024 0.000 2.293 102 Y HA -0.120 4.415 4.550 -0.023 0.000 0.291 102 Y C 2.621 178.119 175.900 -0.671 0.000 1.137 102 Y CA 0.478 58.481 58.100 -0.163 0.000 1.202 102 Y CB -1.418 37.156 38.460 0.191 0.000 0.990 102 Y HN 0.267 nan 8.280 nan 0.000 0.537 103 A N -0.350 122.026 122.820 -0.739 0.000 1.933 103 A HA -0.156 4.150 4.320 -0.024 0.000 0.218 103 A C 2.236 179.523 177.584 -0.496 0.000 1.175 103 A CA 1.458 52.852 52.037 -1.072 0.000 0.628 103 A CB -1.023 17.622 19.000 -0.592 0.000 0.814 103 A HN 0.386 nan 8.150 nan 0.000 0.444 104 L N -0.621 120.390 121.223 -0.352 0.000 2.291 104 L HA -0.116 4.210 4.340 -0.024 0.000 0.214 104 L C 2.510 179.245 176.870 -0.224 0.000 1.120 104 L CA 1.058 55.755 54.840 -0.238 0.000 0.799 104 L CB -0.157 41.744 42.059 -0.263 0.000 0.925 104 L HN 0.335 nan 8.230 nan 0.000 0.446 105 Q N -1.313 118.292 119.800 -0.325 0.000 2.311 105 Q HA -0.039 4.287 4.340 -0.024 0.000 0.203 105 Q C 2.068 177.935 176.000 -0.221 0.000 0.954 105 Q CA 1.324 56.959 55.803 -0.280 0.000 0.885 105 Q CB -0.038 28.534 28.738 -0.277 0.000 0.963 105 Q HN 0.443 nan 8.270 nan 0.000 0.471 106 T N 0.633 115.048 114.554 -0.232 0.000 2.852 106 T HA -0.034 4.302 4.350 -0.024 0.000 0.256 106 T C 1.441 176.093 174.700 -0.080 0.000 1.038 106 T CA 0.284 62.286 62.100 -0.163 0.000 1.141 106 T CB -0.327 68.459 68.868 -0.136 0.000 0.869 106 T HN 0.149 nan 8.240 nan 0.000 0.439 107 F N 2.753 122.572 119.950 -0.219 0.000 2.087 107 F HA -0.215 4.297 4.527 -0.024 0.000 0.299 107 F C 2.448 178.159 175.800 -0.148 0.000 1.100 107 F CA 1.268 59.164 58.000 -0.174 0.000 1.226 107 F CB -0.739 38.147 39.000 -0.190 0.000 0.983 107 F HN 0.160 nan 8.300 nan 0.000 0.479 108 A N -0.687 122.063 122.820 -0.117 0.000 2.019 108 A HA -0.233 4.072 4.320 -0.024 0.000 0.219 108 A C 2.084 179.545 177.584 -0.204 0.000 1.164 108 A CA 1.786 53.709 52.037 -0.191 0.000 0.644 108 A CB -0.727 18.204 19.000 -0.115 0.000 0.805 108 A HN 0.640 nan 8.150 nan 0.000 0.449 109 Q N -0.747 118.949 119.800 -0.172 0.000 2.311 109 Q HA 0.132 4.457 4.340 -0.024 0.000 0.203 109 Q C 1.774 177.680 176.000 -0.156 0.000 0.954 109 Q CA 0.595 56.315 55.803 -0.139 0.000 0.885 109 Q CB -0.122 28.548 28.738 -0.114 0.000 0.963 109 Q HN 0.684 nan 8.270 nan 0.000 0.471 110 L N 0.076 121.171 121.223 -0.213 0.000 2.217 110 L HA -0.032 4.293 4.340 -0.024 0.000 0.211 110 L C 0.655 177.371 176.870 -0.256 0.000 1.107 110 L CA -0.075 54.636 54.840 -0.216 0.000 0.783 110 L CB -0.068 41.852 42.059 -0.231 0.000 0.919 110 L HN 0.212 nan 8.230 nan 0.000 0.442 111 L N 1.584 122.598 121.223 -0.348 0.000 2.361 111 L HA 0.189 4.515 4.340 -0.024 0.000 0.278 111 L C -0.310 176.449 176.870 -0.185 0.000 1.113 111 L CA 0.705 55.356 54.840 -0.315 0.000 0.849 111 L CB -0.053 41.771 42.059 -0.390 0.000 1.155 111 L HN -0.072 nan 8.230 nan 0.000 0.452 112 K N 4.261 124.577 120.400 -0.139 0.000 2.668 112 K HA 0.281 4.587 4.320 -0.024 0.000 0.246 112 K C -1.164 175.391 176.600 -0.075 0.000 0.976 112 K CA -0.481 55.749 56.287 -0.095 0.000 0.902 112 K CB 1.185 33.638 32.500 -0.079 0.000 1.172 112 K HN 0.558 nan 8.250 nan 0.000 0.452 113 D N 1.607 121.968 120.400 -0.065 0.000 2.778 113 D HA -0.136 4.490 4.640 -0.024 0.000 0.246 113 D C 0.760 177.033 176.300 -0.046 0.000 1.107 113 D CA 1.620 55.591 54.000 -0.048 0.000 0.732 113 D CB -1.192 39.585 40.800 -0.038 0.000 1.055 113 D HN 0.941 nan 8.370 nan 0.000 0.429 114 G N -0.025 108.743 108.800 -0.053 0.000 2.244 114 G HA2 -0.379 3.567 3.960 -0.024 0.000 0.274 114 G HA3 -0.379 3.567 3.960 -0.024 0.000 0.274 114 G C 0.179 175.053 174.900 -0.044 0.000 1.002 114 G CA 1.251 46.326 45.100 -0.042 0.000 0.740 114 G HN 0.568 nan 8.290 nan 0.000 0.516 115 K N -0.853 119.507 120.400 -0.065 0.000 2.422 115 K HA 0.761 5.067 4.320 -0.024 0.000 0.251 115 K C -0.374 176.172 176.600 -0.091 0.000 0.933 115 K CA -0.901 55.350 56.287 -0.059 0.000 0.798 115 K CB 2.272 34.746 32.500 -0.043 0.000 1.238 115 K HN 0.097 nan 8.250 nan 0.000 0.428 116 L N 2.987 124.165 121.223 -0.075 0.000 2.354 116 L HA 0.578 4.904 4.340 -0.024 0.000 0.269 116 L C -2.312 174.526 176.870 -0.054 0.000 1.005 116 L CA -2.221 52.561 54.840 -0.096 0.000 0.819 116 L CB 2.079 44.090 42.059 -0.081 0.000 1.311 116 L HN 0.447 nan 8.230 nan 0.000 0.423 117 P HA 0.125 nan 4.420 nan 0.000 0.278 117 P C -1.219 176.073 177.300 -0.013 0.000 1.258 117 P CA -0.521 62.561 63.100 -0.030 0.000 0.811 117 P CB 0.900 32.580 31.700 -0.033 0.000 1.063 118 E N 0.387 120.585 120.200 -0.003 0.000 2.130 118 E HA 0.404 4.740 4.350 -0.024 0.000 0.284 118 E C -0.533 176.070 176.600 0.006 0.000 1.018 118 E CA -0.586 55.817 56.400 0.006 0.000 0.817 118 E CB 0.424 30.130 29.700 0.011 0.000 1.078 118 E HN 0.286 nan 8.360 nan 0.000 0.396 119 V N 0.679 120.595 119.914 0.003 0.000 3.226 119 V HA 0.616 4.721 4.120 -0.024 0.000 0.304 119 V C -1.096 174.991 176.094 -0.011 0.000 1.336 119 V CA -1.082 61.220 62.300 0.003 0.000 1.066 119 V CB 1.920 33.743 31.823 0.001 0.000 1.087 119 V HN 0.705 nan 8.190 nan 0.000 0.451 120 E N 0.504 120.705 120.200 0.000 0.000 2.278 120 E HA 0.748 5.084 4.350 -0.024 0.000 0.272 120 E C -2.003 174.609 176.600 0.019 0.000 0.890 120 E CA -0.729 55.665 56.400 -0.011 0.000 0.770 120 E CB 2.339 32.077 29.700 0.064 0.000 1.212 120 E HN 0.806 nan 8.360 nan 0.000 0.415 121 I N 3.754 124.317 120.570 -0.010 0.000 2.533 121 I HA 0.366 4.522 4.170 -0.024 0.000 0.290 121 I C -0.825 175.344 176.117 0.087 0.000 1.056 121 I CA -0.843 60.487 61.300 0.050 0.000 1.057 121 I CB 2.134 40.187 38.000 0.090 0.000 1.240 121 I HN 0.346 nan 8.210 nan 0.000 0.423 122 K N 4.332 124.785 120.400 0.088 0.000 2.358 122 K HA 0.548 4.854 4.320 -0.024 0.000 0.260 122 K C -1.418 175.158 176.600 -0.040 0.000 0.956 122 K CA -0.724 55.616 56.287 0.089 0.000 0.834 122 K CB 2.003 34.609 32.500 0.177 0.000 1.102 122 K HN 0.362 nan 8.250 nan 0.000 0.431 123 D N 1.658 121.918 120.400 -0.233 0.000 2.581 123 D HA 0.520 5.146 4.640 -0.024 0.000 0.232 123 D C -1.600 174.647 176.300 -0.089 0.000 1.143 123 D CA -0.261 53.561 54.000 -0.298 0.000 0.881 123 D CB 1.299 41.810 40.800 -0.481 0.000 1.500 123 D HN 0.412 nan 8.370 nan 0.000 0.458 124 Y N -1.928 118.290 120.300 -0.137 0.000 2.732 124 Y HA 0.571 5.106 4.550 -0.024 0.000 0.342 124 Y C -3.084 172.109 175.900 -1.180 0.000 1.203 124 Y CA -1.910 55.962 58.100 -0.380 0.000 1.092 124 Y CB 0.731 39.033 38.460 -0.263 0.000 1.345 124 Y HN 0.061 nan 8.280 nan 0.000 0.458 125 P HA 0.332 nan 4.420 nan 0.000 0.284 125 P C -0.328 176.507 177.300 -0.774 0.000 1.258 125 P CA -0.450 61.650 63.100 -1.667 0.000 0.824 125 P CB 2.196 33.245 31.700 -1.086 0.000 1.038 126 S N 0.038 115.337 115.700 -0.668 0.000 2.478 126 S HA 0.085 4.540 4.470 -0.024 0.000 0.222 126 S C 0.890 175.299 174.600 -0.318 0.000 1.008 126 S CA 0.218 58.179 58.200 -0.398 0.000 0.928 126 S CB 0.080 63.061 63.200 -0.365 0.000 0.781 126 S HN 0.295 nan 8.310 nan 0.000 0.518 127 V N 2.292 122.009 119.914 -0.327 0.000 2.459 127 V HA 0.364 4.470 4.120 -0.024 0.000 0.295 127 V C 1.057 177.007 176.094 -0.240 0.000 1.029 127 V CA -0.751 61.407 62.300 -0.236 0.000 0.874 127 V CB 1.785 33.494 31.823 -0.191 0.000 0.985 127 V HN 0.132 nan 8.190 nan 0.000 0.438 128 R N 4.215 124.552 120.500 -0.271 0.000 2.070 128 R HA -0.080 4.245 4.340 -0.024 0.000 0.233 128 R C -0.192 175.778 176.300 -0.549 0.000 1.137 128 R CA 1.785 57.613 56.100 -0.453 0.000 0.945 128 R CB -0.094 29.867 30.300 -0.564 0.000 0.845 128 R HN 0.584 nan 8.270 nan 0.000 0.430 129 Y N -0.019 120.252 120.300 -0.049 0.000 2.377 129 Y HA 0.540 5.075 4.550 -0.025 0.000 0.339 129 Y C -0.523 175.341 175.900 -0.059 0.000 1.011 129 Y CA -0.983 57.096 58.100 -0.035 0.000 1.093 129 Y CB 1.833 40.258 38.460 -0.060 0.000 1.201 129 Y HN -0.030 nan 8.280 nan 0.000 0.455 130 R N 1.595 122.212 120.500 0.195 0.000 2.522 130 R HA 0.746 5.072 4.340 -0.024 0.000 0.283 130 R C -0.280 176.096 176.300 0.127 0.000 1.074 130 R CA -0.728 55.462 56.100 0.150 0.000 0.925 130 R CB 2.140 32.523 30.300 0.137 0.000 1.205 130 R HN 0.910 nan 8.270 nan 0.000 0.436 131 G N 0.812 109.659 108.800 0.079 0.000 2.566 131 G HA2 0.288 4.234 3.960 -0.024 0.000 0.138 131 G HA3 0.288 4.234 3.960 -0.024 0.000 0.138 131 G C -1.749 173.102 174.900 -0.081 0.000 1.133 131 G CA -0.404 44.655 45.100 -0.068 0.000 1.037 131 G HN 0.317 nan 8.290 nan 0.000 0.491 132 V N 0.222 120.044 119.914 -0.154 0.000 2.656 132 V HA 0.708 4.814 4.120 -0.024 0.000 0.307 132 V C -0.511 175.521 176.094 -0.103 0.000 1.051 132 V CA -0.755 61.502 62.300 -0.073 0.000 0.893 132 V CB 1.549 33.388 31.823 0.027 0.000 0.999 132 V HN 1.081 nan 8.190 nan 0.000 0.426 133 V N 3.775 123.519 119.914 -0.282 0.000 2.398 133 V HA 0.477 4.583 4.120 -0.024 0.000 0.286 133 V C 0.315 176.141 176.094 -0.447 0.000 1.026 133 V CA -0.255 61.745 62.300 -0.499 0.000 0.868 133 V CB 1.556 32.786 31.823 -0.988 0.000 0.982 133 V HN 1.045 nan 8.190 nan 0.000 0.443 134 E N 4.804 124.717 120.200 -0.478 0.000 1.852 134 E HA 0.356 4.691 4.350 -0.024 0.000 0.276 134 E C 0.756 176.866 176.600 -0.816 0.000 1.163 134 E CA 0.346 56.374 56.400 -0.620 0.000 1.117 134 E CB -0.008 29.341 29.700 -0.585 0.000 1.124 134 E HN 0.940 nan 8.360 nan 0.000 0.458 135 G N 3.717 112.126 108.800 -0.653 0.000 3.863 135 G HA2 0.118 4.064 3.960 -0.024 0.000 0.290 135 G HA3 0.118 4.064 3.960 -0.024 0.000 0.290 135 G C -0.304 174.357 174.900 -0.397 0.000 1.018 135 G CA -0.444 44.385 45.100 -0.451 0.000 0.824 135 G HN 0.382 nan 8.290 nan 0.000 0.507 136 F N -0.535 119.199 119.950 -0.360 0.000 2.399 136 F HA 0.770 5.281 4.527 -0.026 0.000 0.334 136 F C -0.156 175.418 175.800 -0.378 0.000 1.097 136 F CA -2.763 55.068 58.000 -0.283 0.000 1.076 136 F CB 0.458 39.314 39.000 -0.239 0.000 1.162 136 F HN -0.041 nan 8.300 nan 0.000 0.495 137 Y N 1.755 122.084 120.300 0.048 0.000 2.426 137 Y HA 0.485 5.019 4.550 -0.026 0.000 0.344 137 Y C 1.115 177.100 175.900 0.142 0.000 1.256 137 Y CA 0.771 58.884 58.100 0.022 0.000 1.451 137 Y CB 0.450 38.889 38.460 -0.034 0.000 1.342 137 Y HN 1.133 nan 8.280 nan 0.000 0.600 138 G N -0.211 108.756 108.800 0.279 0.000 2.318 138 G HA2 -0.104 3.842 3.960 -0.024 0.000 0.367 138 G HA3 -0.104 3.842 3.960 -0.024 0.000 0.367 138 G C -1.059 173.959 174.900 0.198 0.000 1.260 138 G CA -0.861 44.378 45.100 0.232 0.000 1.055 138 G HN 0.561 nan 8.290 nan 0.000 0.484 139 T N 3.737 118.395 114.554 0.173 0.000 2.799 139 T HA 0.495 4.830 4.350 -0.024 0.000 0.296 139 T C -1.997 172.845 174.700 0.238 0.000 0.947 139 T CA 0.034 62.237 62.100 0.171 0.000 1.141 139 T CB 1.011 69.972 68.868 0.155 0.000 0.891 139 T HN 0.494 nan 8.240 nan 0.000 0.533 140 P HA 0.102 nan 4.420 nan 0.000 0.269 140 P C -0.127 177.383 177.300 0.349 0.000 1.215 140 P CA -0.721 62.489 63.100 0.184 0.000 0.780 140 P CB 0.426 32.159 31.700 0.054 0.000 0.898 141 W N 1.155 122.604 121.300 0.249 0.000 2.209 141 W HA 0.086 4.732 4.660 -0.023 0.000 0.344 141 W C 1.077 177.681 176.519 0.142 0.000 1.285 141 W CA -0.339 57.111 57.345 0.175 0.000 1.267 141 W CB -0.901 28.680 29.460 0.202 0.000 1.167 141 W HN 0.351 nan 8.180 nan 0.000 0.574 142 S N 0.884 116.777 115.700 0.322 0.000 2.584 142 S HA -0.057 4.398 4.470 -0.024 0.000 0.270 142 S C 1.118 175.873 174.600 0.259 0.000 1.346 142 S CA 0.181 58.526 58.200 0.241 0.000 1.018 142 S CB 0.815 64.105 63.200 0.151 0.000 0.899 142 S HN 0.565 nan 8.310 nan 0.000 0.542 143 H N 1.408 120.577 119.070 0.166 0.000 2.289 143 H HA -0.144 4.398 4.556 -0.024 0.000 0.294 143 H C 2.085 177.464 175.328 0.086 0.000 1.095 143 H CA 2.743 58.880 56.048 0.148 0.000 1.256 143 H CB -0.197 29.636 29.762 0.120 0.000 1.359 143 H HN 0.632 nan 8.280 nan 0.000 0.487 144 Q N -0.075 119.731 119.800 0.011 0.000 2.135 144 Q HA -0.105 4.221 4.340 -0.024 0.000 0.204 144 Q C 2.588 178.502 176.000 -0.144 0.000 0.981 144 Q CA 1.306 57.053 55.803 -0.093 0.000 0.856 144 Q CB -0.730 27.994 28.738 -0.023 0.000 0.902 144 Q HN 0.654 nan 8.270 nan 0.000 0.425 145 A N 0.885 123.638 122.820 -0.112 0.000 1.972 145 A HA -0.184 4.122 4.320 -0.024 0.000 0.219 145 A C 2.146 179.562 177.584 -0.281 0.000 1.169 145 A CA 1.317 53.211 52.037 -0.238 0.000 0.635 145 A CB -0.332 18.493 19.000 -0.291 0.000 0.810 145 A HN 0.239 nan 8.150 nan 0.000 0.446 146 R N -0.812 119.609 120.500 -0.131 0.000 2.093 146 R HA 0.127 4.453 4.340 -0.024 0.000 0.224 146 R C 1.977 178.136 176.300 -0.236 0.000 1.101 146 R CA 0.942 56.986 56.100 -0.094 0.000 0.979 146 R CB -0.359 30.003 30.300 0.102 0.000 0.877 146 R HN 0.496 nan 8.270 nan 0.000 0.441 147 L N 0.031 121.091 121.223 -0.271 0.000 2.046 147 L HA -0.201 4.125 4.340 -0.024 0.000 0.208 147 L C 2.632 179.361 176.870 -0.235 0.000 1.077 147 L CA 1.417 56.106 54.840 -0.253 0.000 0.747 147 L CB -0.528 41.380 42.059 -0.251 0.000 0.896 147 L HN 0.227 nan 8.230 nan 0.000 0.432 148 S N -0.900 114.655 115.700 -0.243 0.000 2.383 148 S HA -0.188 4.267 4.470 -0.024 0.000 0.227 148 S C 2.027 176.445 174.600 -0.303 0.000 1.026 148 S CA 0.971 59.031 58.200 -0.233 0.000 0.981 148 S CB -0.067 62.990 63.200 -0.238 0.000 0.818 148 S HN 0.379 nan 8.310 nan 0.000 0.472 149 Q N 0.692 120.233 119.800 -0.432 0.000 2.084 149 Q HA -0.025 4.300 4.340 -0.024 0.000 0.202 149 Q C 2.340 177.724 176.000 -1.027 0.000 0.978 149 Q CA 1.286 56.691 55.803 -0.665 0.000 0.844 149 Q CB -0.573 27.796 28.738 -0.614 0.000 0.898 149 Q HN 0.561 nan 8.270 nan 0.000 0.426 150 L N 0.493 121.300 121.223 -0.693 0.000 2.083 150 L HA -0.194 4.131 4.340 -0.024 0.000 0.209 150 L C 2.391 179.115 176.870 -0.244 0.000 1.083 150 L CA 1.236 55.776 54.840 -0.500 0.000 0.752 150 L CB -0.242 41.678 42.059 -0.231 0.000 0.899 150 L HN 0.155 nan 8.230 nan 0.000 0.433 151 K N -0.922 119.379 120.400 -0.165 0.000 2.155 151 K HA -0.157 4.148 4.320 -0.024 0.000 0.203 151 K C 2.008 178.642 176.600 0.055 0.000 1.052 151 K CA 1.119 57.389 56.287 -0.028 0.000 0.948 151 K CB -0.144 32.340 32.500 -0.026 0.000 0.728 151 K HN 0.081 nan 8.250 nan 0.000 0.448 152 F N 0.638 120.493 119.950 -0.158 0.000 2.234 152 F HA -0.194 4.318 4.527 -0.025 0.000 0.299 152 F C 1.621 177.508 175.800 0.145 0.000 1.087 152 F CA 1.240 59.221 58.000 -0.033 0.000 1.340 152 F CB -0.017 38.938 39.000 -0.074 0.000 1.031 152 F HN -0.021 nan 8.300 nan 0.000 0.500 153 Y N 0.092 120.484 120.300 0.153 0.000 2.181 153 Y HA -0.013 4.523 4.550 -0.023 0.000 0.288 153 Y C 2.758 178.701 175.900 0.072 0.000 1.146 153 Y CA 0.640 58.798 58.100 0.096 0.000 1.164 153 Y CB -1.680 36.877 38.460 0.163 0.000 0.982 153 Y HN 0.068 nan 8.280 nan 0.000 0.515 154 G N -0.128 108.834 108.800 0.271 0.000 2.418 154 G HA2 -0.244 3.702 3.960 -0.024 0.000 0.217 154 G HA3 -0.244 3.702 3.960 -0.024 0.000 0.217 154 G C 1.767 176.806 174.900 0.232 0.000 1.158 154 G CA 0.788 46.089 45.100 0.336 0.000 0.771 154 G HN 0.318 nan 8.290 nan 0.000 0.545 155 K N 0.100 120.536 120.400 0.060 0.000 2.152 155 K HA -0.066 4.240 4.320 -0.024 0.000 0.206 155 K C 1.400 177.878 176.600 -0.204 0.000 1.048 155 K CA 1.295 57.533 56.287 -0.082 0.000 0.933 155 K CB -0.074 32.351 32.500 -0.124 0.000 0.721 155 K HN 0.279 nan 8.250 nan 0.000 0.447 156 N N 0.168 118.719 118.700 -0.247 0.000 2.251 156 N HA 0.077 4.803 4.740 -0.024 0.000 0.217 156 N C -0.985 174.329 175.510 -0.327 0.000 1.124 156 N CA -0.035 52.796 53.050 -0.365 0.000 0.843 156 N CB 0.621 38.832 38.487 -0.461 0.000 1.024 156 N HN -0.010 nan 8.380 nan 0.000 0.501 157 K N -0.106 120.142 120.400 -0.254 0.000 3.069 157 K HA -0.228 4.077 4.320 -0.024 0.000 0.267 157 K C -0.613 175.950 176.600 -0.061 0.000 1.082 157 K CA 0.617 56.650 56.287 -0.422 0.000 0.782 157 K CB -1.566 30.233 32.500 -1.170 0.000 1.230 157 K HN 0.408 nan 8.250 nan 0.000 0.488 158 M N 1.540 121.194 119.600 0.090 0.000 2.185 158 M HA 0.048 4.514 4.480 -0.024 0.000 0.357 158 M C 1.168 177.634 176.300 0.277 0.000 1.260 158 M CA -0.007 55.387 55.300 0.156 0.000 1.124 158 M CB 0.556 33.190 32.600 0.056 0.000 1.600 158 M HN 0.168 nan 8.290 nan 0.000 0.467 159 N N 0.341 119.216 118.700 0.293 0.000 2.204 159 N HA 0.113 4.839 4.740 -0.024 0.000 0.219 159 N C -0.943 174.742 175.510 0.291 0.000 1.151 159 N CA -0.296 52.959 53.050 0.342 0.000 0.867 159 N CB 0.621 39.349 38.487 0.402 0.000 1.043 159 N HN 0.376 nan 8.380 nan 0.000 0.516 160 T N 0.674 115.366 114.554 0.230 0.000 2.928 160 T HA 0.265 4.601 4.350 -0.024 0.000 0.296 160 T C -2.159 172.653 174.700 0.187 0.000 1.000 160 T CA -0.459 61.759 62.100 0.196 0.000 0.989 160 T CB 1.423 70.403 68.868 0.188 0.000 1.005 160 T HN 0.184 nan 8.240 nan 0.000 0.442 161 Y N 4.214 124.545 120.300 0.051 0.000 2.327 161 Y HA 0.613 5.149 4.550 -0.024 0.000 0.325 161 Y C -1.459 174.371 175.900 -0.116 0.000 0.999 161 Y CA -1.597 56.525 58.100 0.037 0.000 1.195 161 Y CB 0.600 39.202 38.460 0.236 0.000 1.132 161 Y HN 0.601 nan 8.280 nan 0.000 0.455 162 I N 7.740 127.932 120.570 -0.630 0.000 2.304 162 I HA 0.167 4.322 4.170 -0.024 0.000 0.291 162 I C -1.052 174.469 176.117 -0.993 0.000 1.018 162 I CA -0.899 59.989 61.300 -0.687 0.000 1.260 162 I CB 0.742 38.499 38.000 -0.405 0.000 1.390 162 I HN 0.643 nan 8.210 nan 0.000 0.475 163 Y N 5.918 125.511 120.300 -1.178 0.000 2.353 163 Y HA 0.598 5.135 4.550 -0.023 0.000 0.340 163 Y C 0.612 176.094 175.900 -0.698 0.000 0.972 163 Y CA -0.475 56.993 58.100 -1.053 0.000 1.157 163 Y CB 1.447 39.331 38.460 -0.960 0.000 1.157 163 Y HN 0.588 nan 8.280 nan 0.000 0.495 164 G N 5.895 113.988 108.800 -1.178 0.000 4.765 164 G HA2 0.173 4.119 3.960 -0.024 0.000 0.276 164 G HA3 0.173 4.119 3.960 -0.024 0.000 0.276 164 G C -2.876 171.474 174.900 -0.916 0.000 0.986 164 G CA -1.000 43.375 45.100 -1.209 0.000 0.755 164 G HN 0.511 nan 8.290 nan 0.000 0.391 165 P HA -0.119 nan 4.420 nan 0.000 0.264 165 P C 0.614 177.796 177.300 -0.196 0.000 1.139 165 P CA 0.803 63.671 63.100 -0.387 0.000 0.754 165 P CB 0.610 32.221 31.700 -0.148 0.000 0.737 166 K N 1.998 122.255 120.400 -0.238 0.000 2.458 166 K HA -0.022 4.284 4.320 -0.024 0.000 0.194 166 K C 0.526 177.068 176.600 -0.097 0.000 1.024 166 K CA 0.569 56.748 56.287 -0.179 0.000 1.108 166 K CB 0.053 32.412 32.500 -0.235 0.000 0.846 166 K HN 0.569 nan 8.250 nan 0.000 0.518 167 D N -0.146 120.231 120.400 -0.038 0.000 2.440 167 D HA -0.035 4.591 4.640 -0.024 0.000 0.216 167 D C -0.414 175.901 176.300 0.024 0.000 1.150 167 D CA -0.228 53.771 54.000 -0.002 0.000 0.832 167 D CB 0.002 40.828 40.800 0.045 0.000 0.992 167 D HN -0.030 nan 8.370 nan 0.000 0.502 168 D N 1.191 121.603 120.400 0.020 0.000 2.461 168 D HA 0.211 4.836 4.640 -0.024 0.000 0.240 168 D C -1.920 174.192 176.300 -0.314 0.000 1.094 168 D CA -1.962 52.085 54.000 0.077 0.000 0.868 168 D CB 2.153 43.210 40.800 0.429 0.000 1.062 168 D HN -0.188 nan 8.370 nan 0.000 0.530 169 P HA -0.000 nan 4.420 nan 0.000 0.255 169 P C 0.243 177.199 177.300 -0.572 0.000 1.248 169 P CA 0.149 62.923 63.100 -0.543 0.000 0.807 169 P CB -0.058 31.325 31.700 -0.530 0.000 1.150 170 Y N 0.225 120.390 120.300 -0.226 0.000 2.529 170 Y HA -0.011 4.525 4.550 -0.024 0.000 0.290 170 Y C 2.218 178.252 175.900 0.224 0.000 1.177 170 Y CA 0.502 58.489 58.100 -0.188 0.000 1.305 170 Y CB -0.862 37.133 38.460 -0.776 0.000 1.047 170 Y HN 0.329 nan 8.280 nan 0.000 0.522 171 H N -3.216 116.085 119.070 0.386 0.000 2.784 171 H HA 0.538 5.080 4.556 -0.024 0.000 0.273 171 H C -0.185 175.260 175.328 0.195 0.000 1.112 171 H CA 0.191 56.427 56.048 0.313 0.000 1.162 171 H CB 0.272 30.049 29.762 0.025 0.000 1.586 171 H HN 0.105 nan 8.280 nan 0.000 0.548 172 S N 0.265 116.058 115.700 0.155 0.000 2.720 172 S HA 0.631 5.087 4.470 -0.024 0.000 0.287 172 S C -0.351 174.448 174.600 0.332 0.000 1.168 172 S CA -0.579 57.756 58.200 0.225 0.000 0.832 172 S CB 1.415 64.620 63.200 0.008 0.000 1.166 172 S HN 0.457 nan 8.310 nan 0.000 0.493 173 A N 1.573 124.594 122.820 0.333 0.000 2.566 173 A HA 0.445 4.751 4.320 -0.024 0.000 0.245 173 A C -1.864 175.739 177.584 0.031 0.000 1.056 173 A CA -0.452 51.724 52.037 0.232 0.000 0.757 173 A CB -0.751 18.369 19.000 0.199 0.000 0.979 173 A HN 0.604 nan 8.150 nan 0.000 0.508 174 P HA 0.127 nan 4.420 nan 0.000 0.275 174 P C 0.195 177.305 177.300 -0.317 0.000 1.310 174 P CA 0.028 63.041 63.100 -0.145 0.000 0.904 174 P CB 0.424 32.041 31.700 -0.137 0.000 1.381 175 N N -0.001 118.573 118.700 -0.210 0.000 2.461 175 N HA -0.042 4.684 4.740 -0.024 0.000 0.188 175 N C 1.348 176.843 175.510 -0.024 0.000 1.134 175 N CA 0.233 53.167 53.050 -0.192 0.000 0.878 175 N CB -0.620 37.644 38.487 -0.371 0.000 0.972 175 N HN 0.460 nan 8.380 nan 0.000 0.456 176 W N 1.170 122.522 121.300 0.086 0.000 2.363 176 W HA -0.017 4.629 4.660 -0.023 0.000 0.296 176 W C 1.123 177.776 176.519 0.224 0.000 1.212 176 W CA 0.022 57.505 57.345 0.230 0.000 1.260 176 W CB -0.889 28.714 29.460 0.238 0.000 1.131 176 W HN 0.012 nan 8.180 nan 0.000 0.530 177 R N 0.539 120.642 120.500 -0.662 0.000 2.170 177 R HA -0.106 4.219 4.340 -0.024 0.000 0.242 177 R C 0.539 176.764 176.300 -0.124 0.000 1.145 177 R CA 0.853 56.601 56.100 -0.587 0.000 0.984 177 R CB -0.561 29.216 30.300 -0.871 0.000 0.869 177 R HN 0.097 nan 8.270 nan 0.000 0.455 178 L N 0.492 121.707 121.223 -0.014 0.000 2.360 178 L HA 0.318 4.643 4.340 -0.024 0.000 0.271 178 L C -2.206 174.688 176.870 0.041 0.000 1.057 178 L CA -2.320 52.547 54.840 0.044 0.000 0.803 178 L CB 1.230 43.367 42.059 0.131 0.000 1.207 178 L HN -0.200 nan 8.230 nan 0.000 0.445 179 P HA 0.116 nan 4.420 nan 0.000 0.274 179 P C -1.283 175.836 177.300 -0.301 0.000 1.231 179 P CA -0.292 62.769 63.100 -0.065 0.000 0.790 179 P CB 0.204 31.889 31.700 -0.025 0.000 0.951 180 Y N 2.098 122.217 120.300 -0.302 0.000 2.712 180 Y HA 0.057 4.593 4.550 -0.024 0.000 0.333 180 Y C -1.336 174.336 175.900 -0.381 0.000 1.225 180 Y CA -0.648 57.160 58.100 -0.488 0.000 1.499 180 Y CB -0.928 37.391 38.460 -0.235 0.000 1.288 180 Y HN 0.372 nan 8.280 nan 0.000 0.575 181 P HA -0.034 nan 4.420 nan 0.000 0.270 181 P C 0.323 177.599 177.300 -0.039 0.000 1.223 181 P CA -0.120 62.905 63.100 -0.125 0.000 0.785 181 P CB 0.783 32.430 31.700 -0.088 0.000 0.923 182 D N 1.350 121.734 120.400 -0.027 0.000 2.160 182 D HA -0.245 4.381 4.640 -0.024 0.000 0.189 182 D C 1.627 177.916 176.300 -0.017 0.000 1.003 182 D CA 1.677 55.665 54.000 -0.021 0.000 0.846 182 D CB -0.190 40.599 40.800 -0.017 0.000 0.949 182 D HN 0.513 nan 8.370 nan 0.000 0.446 183 K N 0.876 121.272 120.400 -0.005 0.000 2.009 183 K HA -0.210 4.096 4.320 -0.024 0.000 0.210 183 K C 1.979 178.574 176.600 -0.007 0.000 1.049 183 K CA 1.470 57.753 56.287 -0.007 0.000 0.929 183 K CB 0.031 32.535 32.500 0.007 0.000 0.714 183 K HN -0.082 nan 8.250 nan 0.000 0.440 184 E N 0.232 120.457 120.200 0.042 0.000 2.204 184 E HA -0.099 4.237 4.350 -0.024 0.000 0.194 184 E C 1.726 178.327 176.600 0.002 0.000 0.989 184 E CA 1.115 57.571 56.400 0.094 0.000 0.824 184 E CB -0.128 29.737 29.700 0.276 0.000 0.756 184 E HN 0.463 nan 8.360 nan 0.000 0.477 185 A N 0.891 123.696 122.820 -0.025 0.000 1.902 185 A HA -0.088 4.218 4.320 -0.024 0.000 0.217 185 A C 2.341 179.829 177.584 -0.159 0.000 1.181 185 A CA 1.781 53.740 52.037 -0.130 0.000 0.623 185 A CB -0.742 18.217 19.000 -0.068 0.000 0.818 185 A HN 0.299 nan 8.150 nan 0.000 0.443 186 A N -0.927 121.830 122.820 -0.105 0.000 1.968 186 A HA -0.132 4.173 4.320 -0.024 0.000 0.217 186 A C 2.105 179.623 177.584 -0.111 0.000 1.169 186 A CA 1.401 53.378 52.037 -0.100 0.000 0.638 186 A CB -0.458 18.500 19.000 -0.070 0.000 0.812 186 A HN 0.640 nan 8.150 nan 0.000 0.446 187 Q N -0.814 118.909 119.800 -0.129 0.000 2.119 187 Q HA -0.095 4.231 4.340 -0.024 0.000 0.201 187 Q C 2.134 178.111 176.000 -0.040 0.000 0.972 187 Q CA 1.360 57.061 55.803 -0.169 0.000 0.847 187 Q CB -0.258 28.288 28.738 -0.320 0.000 0.903 187 Q HN 0.715 nan 8.270 nan 0.000 0.433 188 L N 0.759 121.897 121.223 -0.143 0.000 2.005 188 L HA -0.243 4.083 4.340 -0.024 0.000 0.207 188 L C 2.375 179.021 176.870 -0.373 0.000 1.072 188 L CA 1.386 56.062 54.840 -0.273 0.000 0.744 188 L CB -0.163 41.611 42.059 -0.474 0.000 0.895 188 L HN 0.223 nan 8.230 nan 0.000 0.433 189 Q N -0.400 119.212 119.800 -0.313 0.000 2.118 189 Q HA -0.356 3.970 4.340 -0.024 0.000 0.211 189 Q C 2.093 177.964 176.000 -0.214 0.000 0.998 189 Q CA 2.390 58.029 55.803 -0.274 0.000 0.872 189 Q CB -0.395 28.230 28.738 -0.188 0.000 0.925 189 Q HN 0.616 nan 8.270 nan 0.000 0.414 190 E N 0.746 120.876 120.200 -0.117 0.000 2.085 190 E HA -0.207 4.129 4.350 -0.024 0.000 0.194 190 E C 2.048 178.604 176.600 -0.073 0.000 0.994 190 E CA 0.786 57.158 56.400 -0.047 0.000 0.801 190 E CB -0.056 29.682 29.700 0.064 0.000 0.743 190 E HN 0.339 nan 8.360 nan 0.000 0.453 191 L N 0.366 121.542 121.223 -0.078 0.000 2.012 191 L HA -0.221 4.104 4.340 -0.024 0.000 0.210 191 L C 2.629 179.351 176.870 -0.246 0.000 1.073 191 L CA 1.136 55.907 54.840 -0.115 0.000 0.748 191 L CB -0.617 41.428 42.059 -0.024 0.000 0.891 191 L HN 0.136 nan 8.230 nan 0.000 0.431 192 V N 0.119 119.724 119.914 -0.515 0.000 2.343 192 V HA -0.297 3.809 4.120 -0.024 0.000 0.247 192 V C 2.774 178.738 176.094 -0.216 0.000 1.051 192 V CA 1.803 63.821 62.300 -0.470 0.000 1.036 192 V CB -0.910 30.573 31.823 -0.567 0.000 0.654 192 V HN 0.492 nan 8.190 nan 0.000 0.451 193 A N -0.195 122.514 122.820 -0.185 0.000 1.877 193 A HA -0.165 4.141 4.320 -0.024 0.000 0.216 193 A C 2.373 179.888 177.584 -0.115 0.000 1.186 193 A CA 2.178 54.142 52.037 -0.123 0.000 0.620 193 A CB -0.688 18.254 19.000 -0.097 0.000 0.822 193 A HN 0.349 nan 8.150 nan 0.000 0.443 194 V N -0.255 119.595 119.914 -0.106 0.000 2.427 194 V HA -0.183 3.923 4.120 -0.024 0.000 0.248 194 V C 3.007 179.046 176.094 -0.092 0.000 1.051 194 V CA 1.729 63.969 62.300 -0.100 0.000 1.048 194 V CB -1.176 30.592 31.823 -0.092 0.000 0.666 194 V HN 0.615 nan 8.190 nan 0.000 0.456 195 A N 0.627 123.424 122.820 -0.038 0.000 1.902 195 A HA -0.217 4.088 4.320 -0.024 0.000 0.217 195 A C 2.079 179.642 177.584 -0.036 0.000 1.181 195 A CA 1.978 54.041 52.037 0.042 0.000 0.623 195 A CB -0.673 18.462 19.000 0.226 0.000 0.818 195 A HN 0.578 nan 8.150 nan 0.000 0.443 196 N N 0.287 118.941 118.700 -0.077 0.000 2.036 196 N HA -0.186 4.539 4.740 -0.024 0.000 0.195 196 N C 1.566 176.828 175.510 -0.413 0.000 1.037 196 N CA 1.807 54.782 53.050 -0.125 0.000 0.855 196 N CB -0.618 37.833 38.487 -0.060 0.000 1.033 196 N HN 0.673 nan 8.380 nan 0.000 0.423 197 E N 0.084 119.972 120.200 -0.520 0.000 2.209 197 E HA -0.041 4.295 4.350 -0.024 0.000 0.196 197 E C 0.413 176.582 176.600 -0.718 0.000 0.993 197 E CA 0.636 56.507 56.400 -0.883 0.000 0.819 197 E CB -0.016 29.460 29.700 -0.374 0.000 0.745 197 E HN 0.381 nan 8.360 nan 0.000 0.477 198 N N 0.451 118.892 118.700 -0.432 0.000 2.234 198 N HA -0.010 4.716 4.740 -0.024 0.000 0.227 198 N C -0.641 174.638 175.510 -0.385 0.000 1.151 198 N CA 0.161 53.023 53.050 -0.312 0.000 0.865 198 N CB 0.984 39.453 38.487 -0.030 0.000 1.066 198 N HN -0.002 nan 8.380 nan 0.000 0.515 199 E N -0.202 119.720 120.200 -0.462 0.000 2.791 199 E HA -0.142 4.194 4.350 -0.024 0.000 0.271 199 E C -0.591 176.012 176.600 0.005 0.000 1.044 199 E CA 0.417 56.647 56.400 -0.283 0.000 0.814 199 E CB -1.823 27.559 29.700 -0.531 0.000 1.400 199 E HN 0.103 nan 8.360 nan 0.000 0.423 200 V N 1.121 121.077 119.914 0.068 0.000 2.472 200 V HA 0.197 4.303 4.120 -0.024 0.000 0.290 200 V C 0.533 176.753 176.094 0.209 0.000 1.037 200 V CA -0.664 61.760 62.300 0.206 0.000 0.908 200 V CB 1.750 33.750 31.823 0.295 0.000 0.985 200 V HN -0.062 nan 8.190 nan 0.000 0.454 201 D N 3.563 124.100 120.400 0.228 0.000 2.338 201 D HA 0.149 4.775 4.640 -0.024 0.000 0.255 201 D C -0.303 176.143 176.300 0.243 0.000 1.237 201 D CA 0.090 54.212 54.000 0.203 0.000 0.883 201 D CB 0.533 41.430 40.800 0.161 0.000 1.087 201 D HN 0.406 nan 8.370 nan 0.000 0.485 202 F N 3.502 123.521 119.950 0.116 0.000 2.494 202 F HA 0.123 4.636 4.527 -0.022 0.000 0.369 202 F C -0.224 175.565 175.800 -0.020 0.000 1.098 202 F CA -0.378 57.700 58.000 0.129 0.000 1.154 202 F CB 0.410 39.451 39.000 0.067 0.000 1.103 202 F HN 0.006 nan 8.300 nan 0.000 0.549 203 V N 7.694 127.361 119.914 -0.412 0.000 2.318 203 V HA 0.027 4.133 4.120 -0.024 0.000 0.271 203 V C -0.558 175.258 176.094 -0.463 0.000 1.030 203 V CA -0.822 61.268 62.300 -0.350 0.000 0.844 203 V CB 0.398 32.060 31.823 -0.268 0.000 1.015 203 V HN 0.772 nan 8.190 nan 0.000 0.460 204 W N 5.507 126.471 121.300 -0.561 0.000 2.311 204 W HA 0.612 5.259 4.660 -0.021 0.000 0.310 204 W C 0.214 176.609 176.519 -0.208 0.000 1.274 204 W CA -0.362 56.770 57.345 -0.355 0.000 1.215 204 W CB 0.859 30.170 29.460 -0.248 0.000 1.227 204 W HN 0.619 nan 8.180 nan 0.000 0.523 205 A N 8.086 130.505 122.820 -0.667 0.000 2.318 205 A HA 0.624 4.930 4.320 -0.024 0.000 0.324 205 A C -1.328 175.705 177.584 -0.919 0.000 1.170 205 A CA -0.815 50.887 52.037 -0.558 0.000 0.810 205 A CB 0.834 19.570 19.000 -0.440 0.000 1.198 205 A HN 0.743 nan 8.150 nan 0.000 0.484 206 I N 2.247 122.459 120.570 -0.597 0.000 2.437 206 I HA 0.408 4.563 4.170 -0.024 0.000 0.298 206 I C -0.632 175.205 176.117 -0.467 0.000 0.984 206 I CA -0.541 60.483 61.300 -0.460 0.000 1.214 206 I CB 0.925 38.903 38.000 -0.037 0.000 1.365 206 I HN 0.697 nan 8.210 nan 0.000 0.469 207 H N 8.026 126.933 119.070 -0.272 0.000 2.675 207 H HA 0.275 4.816 4.556 -0.025 0.000 0.258 207 H C -2.149 173.049 175.328 -0.217 0.000 1.271 207 H CA -1.371 54.542 56.048 -0.225 0.000 1.462 207 H CB 1.061 30.707 29.762 -0.193 0.000 1.467 207 H HN 0.497 nan 8.280 nan 0.000 0.501 208 P HA 0.060 nan 4.420 nan 0.000 0.259 208 P C 1.640 178.928 177.300 -0.019 0.000 1.233 208 P CA 0.400 63.253 63.100 -0.411 0.000 0.827 208 P CB 0.525 31.726 31.700 -0.832 0.000 1.154 209 G N 0.907 109.710 108.800 0.006 0.000 2.479 209 G HA2 -0.273 3.673 3.960 -0.024 0.000 0.220 209 G HA3 -0.273 3.673 3.960 -0.024 0.000 0.220 209 G C 1.675 176.669 174.900 0.157 0.000 1.115 209 G CA 0.636 45.811 45.100 0.125 0.000 0.757 209 G HN 0.246 nan 8.290 nan 0.000 0.560 210 Q N 0.636 120.524 119.800 0.147 0.000 2.050 210 Q HA -0.073 4.253 4.340 -0.024 0.000 0.202 210 Q C 1.141 177.234 176.000 0.155 0.000 0.980 210 Q CA 1.746 57.630 55.803 0.137 0.000 0.840 210 Q CB 0.090 28.901 28.738 0.122 0.000 0.898 210 Q HN 0.622 nan 8.270 nan 0.000 0.424 211 D N -1.488 119.043 120.400 0.218 0.000 2.804 211 D HA 0.101 4.726 4.640 -0.024 0.000 0.308 211 D C -0.693 175.781 176.300 0.290 0.000 1.371 211 D CA -0.415 53.714 54.000 0.216 0.000 0.823 211 D CB -0.301 40.599 40.800 0.167 0.000 1.126 211 D HN 0.079 nan 8.370 nan 0.000 0.467 212 I N 1.261 122.013 120.570 0.304 0.000 2.396 212 I HA 0.297 4.452 4.170 -0.024 0.000 0.292 212 I C -0.194 176.111 176.117 0.314 0.000 0.999 212 I CA -0.964 60.537 61.300 0.336 0.000 1.310 212 I CB 0.883 39.051 38.000 0.280 0.000 1.404 212 I HN -0.041 nan 8.210 nan 0.000 0.496 213 K N 7.001 127.561 120.400 0.267 0.000 2.206 213 K HA 0.138 4.444 4.320 -0.024 0.000 0.264 213 K C 0.348 177.094 176.600 0.244 0.000 0.967 213 K CA -0.578 55.861 56.287 0.253 0.000 0.844 213 K CB 1.291 33.887 32.500 0.161 0.000 1.099 213 K HN 0.704 nan 8.250 nan 0.000 0.441 214 W N 4.394 125.720 121.300 0.043 0.000 3.109 214 W HA -0.093 4.553 4.660 -0.023 0.000 0.242 214 W C 0.252 176.771 176.519 -0.000 0.000 1.318 214 W CA 0.431 57.788 57.345 0.021 0.000 1.491 214 W CB -0.026 29.445 29.460 0.018 0.000 1.120 214 W HN 0.727 nan 8.180 nan 0.000 0.715 215 N N 0.150 118.873 118.700 0.038 0.000 2.413 215 N HA 0.078 4.804 4.740 -0.024 0.000 0.266 215 N C 0.699 176.142 175.510 -0.113 0.000 1.238 215 N CA -0.448 52.590 53.050 -0.019 0.000 0.972 215 N CB 0.671 39.170 38.487 0.020 0.000 1.210 215 N HN -0.281 nan 8.380 nan 0.000 0.547 216 K N 0.227 120.567 120.400 -0.100 0.000 2.365 216 K HA -0.096 4.210 4.320 -0.024 0.000 0.199 216 K C 1.573 178.112 176.600 -0.101 0.000 1.045 216 K CA 0.874 57.078 56.287 -0.138 0.000 0.962 216 K CB -0.322 32.116 32.500 -0.103 0.000 0.759 216 K HN 0.697 nan 8.250 nan 0.000 0.469 217 E N 0.743 120.912 120.200 -0.053 0.000 2.076 217 E HA -0.158 4.178 4.350 -0.024 0.000 0.190 217 E C 1.001 177.597 176.600 -0.007 0.000 0.979 217 E CA 0.858 57.242 56.400 -0.025 0.000 0.807 217 E CB 0.125 29.820 29.700 -0.008 0.000 0.761 217 E HN 0.116 nan 8.360 nan 0.000 0.454 218 D N 0.508 120.913 120.400 0.009 0.000 2.144 218 D HA -0.165 4.461 4.640 -0.024 0.000 0.200 218 D C 1.989 178.311 176.300 0.036 0.000 0.978 218 D CA 0.561 54.621 54.000 0.099 0.000 0.833 218 D CB -0.195 40.690 40.800 0.142 0.000 0.961 218 D HN 0.110 nan 8.370 nan 0.000 0.470 219 R N 1.017 121.437 120.500 -0.132 0.000 2.091 219 R HA -0.151 4.175 4.340 -0.024 0.000 0.238 219 R C 1.024 177.232 176.300 -0.154 0.000 1.136 219 R CA 1.389 57.340 56.100 -0.248 0.000 0.959 219 R CB -0.229 29.817 30.300 -0.423 0.000 0.856 219 R HN 0.046 nan 8.270 nan 0.000 0.437 220 D N 0.439 120.788 120.400 -0.085 0.000 2.183 220 D HA -0.092 4.534 4.640 -0.024 0.000 0.203 220 D C 1.862 178.175 176.300 0.022 0.000 0.969 220 D CA 0.622 54.607 54.000 -0.025 0.000 0.842 220 D CB -0.010 40.784 40.800 -0.011 0.000 0.957 220 D HN 0.143 nan 8.370 nan 0.000 0.484 221 L N 0.309 121.575 121.223 0.073 0.000 2.109 221 L HA -0.019 4.306 4.340 -0.024 0.000 0.207 221 L C 2.303 179.338 176.870 0.274 0.000 1.086 221 L CA 0.826 55.755 54.840 0.149 0.000 0.760 221 L CB -0.536 41.594 42.059 0.118 0.000 0.910 221 L HN 0.064 nan 8.230 nan 0.000 0.437 222 L N -1.490 119.889 121.223 0.260 0.000 1.994 222 L HA -0.241 4.084 4.340 -0.024 0.000 0.208 222 L C 2.398 179.148 176.870 -0.200 0.000 1.071 222 L CA 1.104 55.948 54.840 0.007 0.000 0.745 222 L CB -0.243 41.617 42.059 -0.333 0.000 0.892 222 L HN 0.178 nan 8.230 nan 0.000 0.431 223 L N -0.150 120.954 121.223 -0.198 0.000 2.013 223 L HA -0.267 4.059 4.340 -0.024 0.000 0.212 223 L C 2.788 179.615 176.870 -0.072 0.000 1.073 223 L CA 2.309 57.028 54.840 -0.201 0.000 0.753 223 L CB -1.678 40.355 42.059 -0.044 0.000 0.890 223 L HN 0.428 nan 8.230 nan 0.000 0.432 224 A N -0.792 122.044 122.820 0.028 0.000 1.930 224 A HA -0.221 4.085 4.320 -0.024 0.000 0.217 224 A C 2.314 179.975 177.584 0.127 0.000 1.175 224 A CA 1.663 53.747 52.037 0.079 0.000 0.627 224 A CB -0.357 18.687 19.000 0.074 0.000 0.815 224 A HN 0.286 nan 8.150 nan 0.000 0.443 225 K N -0.478 120.033 120.400 0.184 0.000 2.032 225 K HA -0.128 4.178 4.320 -0.024 0.000 0.209 225 K C 1.472 178.254 176.600 0.302 0.000 1.048 225 K CA 1.603 58.055 56.287 0.275 0.000 0.927 225 K CB -0.739 32.043 32.500 0.470 0.000 0.712 225 K HN 0.301 nan 8.250 nan 0.000 0.441 226 F N 1.296 121.220 119.950 -0.042 0.000 2.154 226 F HA -0.129 4.383 4.527 -0.025 0.000 0.301 226 F C 2.349 178.105 175.800 -0.074 0.000 1.087 226 F CA 1.699 59.545 58.000 -0.256 0.000 1.274 226 F CB -0.944 37.434 39.000 -1.037 0.000 1.009 226 F HN 0.289 nan 8.300 nan 0.000 0.485 227 E N 0.370 120.678 120.200 0.180 0.000 2.072 227 E HA -0.150 4.186 4.350 -0.024 0.000 0.190 227 E C 2.152 178.922 176.600 0.283 0.000 0.982 227 E CA 1.228 57.818 56.400 0.315 0.000 0.803 227 E CB -0.074 29.759 29.700 0.223 0.000 0.755 227 E HN -0.075 nan 8.360 nan 0.000 0.453 228 K N 0.049 120.558 120.400 0.183 0.000 2.020 228 K HA -0.145 4.161 4.320 -0.024 0.000 0.212 228 K C 1.980 178.636 176.600 0.092 0.000 1.050 228 K CA 1.590 57.951 56.287 0.124 0.000 0.929 228 K CB -0.456 32.096 32.500 0.087 0.000 0.714 228 K HN 0.309 nan 8.250 nan 0.000 0.443 229 M N -0.480 119.154 119.600 0.057 0.000 2.149 229 M HA -0.173 4.293 4.480 -0.024 0.000 0.261 229 M C 2.169 178.540 176.300 0.119 0.000 1.064 229 M CA 1.296 56.558 55.300 -0.063 0.000 1.102 229 M CB -1.307 31.149 32.600 -0.240 0.000 1.369 229 M HN 0.118 nan 8.290 nan 0.000 0.408 230 Y N 1.744 122.195 120.300 0.252 0.000 2.081 230 Y HA -0.314 4.222 4.550 -0.024 0.000 0.280 230 Y C 2.484 178.444 175.900 0.100 0.000 1.163 230 Y CA 2.226 60.481 58.100 0.259 0.000 1.135 230 Y CB -0.366 38.297 38.460 0.338 0.000 0.970 230 Y HN 0.357 nan 8.280 nan 0.000 0.498 231 Q N -0.245 119.698 119.800 0.240 0.000 2.181 231 Q HA -0.182 4.144 4.340 -0.024 0.000 0.205 231 Q C 1.946 177.926 176.000 -0.033 0.000 0.980 231 Q CA 1.626 57.490 55.803 0.103 0.000 0.862 231 Q CB -0.258 28.548 28.738 0.113 0.000 0.905 231 Q HN 0.528 nan 8.270 nan 0.000 0.429 232 L N -0.892 120.283 121.223 -0.079 0.000 2.610 232 L HA 0.093 4.419 4.340 -0.024 0.000 0.232 232 L C 1.188 177.927 176.870 -0.219 0.000 1.149 232 L CA 0.513 55.257 54.840 -0.161 0.000 0.872 232 L CB -0.080 41.843 42.059 -0.226 0.000 0.992 232 L HN 0.470 nan 8.230 nan 0.000 0.447 233 G N -0.735 107.925 108.800 -0.233 0.000 2.201 233 G HA2 -0.236 3.710 3.960 -0.024 0.000 0.212 233 G HA3 -0.236 3.710 3.960 -0.024 0.000 0.212 233 G C 0.300 175.039 174.900 -0.268 0.000 0.994 233 G CA -0.114 44.822 45.100 -0.273 0.000 0.644 233 G HN 0.047 nan 8.290 nan 0.000 0.508 234 V N 1.549 121.327 119.914 -0.228 0.000 2.763 234 V HA 0.406 4.511 4.120 -0.024 0.000 0.306 234 V C 1.360 177.411 176.094 -0.071 0.000 1.059 234 V CA 0.414 62.619 62.300 -0.158 0.000 1.138 234 V CB 1.369 33.044 31.823 -0.246 0.000 0.940 234 V HN 0.330 nan 8.190 nan 0.000 0.489 235 R N 1.567 122.058 120.500 -0.015 0.000 2.549 235 R HA 0.350 4.676 4.340 -0.024 0.000 0.344 235 R C -0.218 176.197 176.300 0.193 0.000 0.979 235 R CA -0.036 56.148 56.100 0.141 0.000 1.140 235 R CB 0.993 31.335 30.300 0.072 0.000 1.377 235 R HN 0.667 nan 8.270 nan 0.000 0.541 236 S N -0.102 115.580 115.700 -0.030 0.000 2.588 236 S HA 0.752 5.208 4.470 -0.024 0.000 0.275 236 S C -1.243 173.121 174.600 -0.394 0.000 1.130 236 S CA -0.428 57.775 58.200 0.004 0.000 0.855 236 S CB 1.995 65.189 63.200 -0.009 0.000 1.116 236 S HN 0.044 nan 8.310 nan 0.000 0.472 237 F N 0.505 120.455 119.950 -0.001 0.000 2.619 237 F HA 0.752 5.264 4.527 -0.024 0.000 0.308 237 F C -0.085 175.696 175.800 -0.032 0.000 1.097 237 F CA -0.642 57.318 58.000 -0.067 0.000 0.953 237 F CB 1.894 40.731 39.000 -0.271 0.000 1.287 237 F HN 0.733 nan 8.300 nan 0.000 0.446 238 A N 1.505 124.406 122.820 0.134 0.000 2.475 238 A HA 0.916 5.222 4.320 -0.024 0.000 0.301 238 A C -1.934 175.730 177.584 0.133 0.000 1.059 238 A CA -0.786 51.294 52.037 0.071 0.000 0.710 238 A CB 1.775 20.770 19.000 -0.009 0.000 1.288 238 A HN 0.522 nan 8.150 nan 0.000 0.408 239 V N 1.649 121.586 119.914 0.037 0.000 2.531 239 V HA 0.543 4.648 4.120 -0.024 0.000 0.301 239 V C -1.298 174.624 176.094 -0.286 0.000 1.034 239 V CA -0.334 61.909 62.300 -0.096 0.000 0.865 239 V CB 1.324 33.075 31.823 -0.120 0.000 0.995 239 V HN 0.726 nan 8.190 nan 0.000 0.424 240 F N 4.098 123.674 119.950 -0.624 0.000 2.421 240 F HA 0.646 5.158 4.527 -0.025 0.000 0.337 240 F C 0.195 175.658 175.800 -0.561 0.000 1.105 240 F CA -0.843 56.866 58.000 -0.485 0.000 1.049 240 F CB 1.659 40.353 39.000 -0.511 0.000 1.139 240 F HN 0.388 nan 8.300 nan 0.000 0.479 241 F N 0.789 120.800 119.950 0.103 0.000 2.815 241 F HA 0.098 4.610 4.527 -0.026 0.000 0.323 241 F C 1.444 177.322 175.800 0.131 0.000 1.151 241 F CA -0.571 57.504 58.000 0.124 0.000 1.191 241 F CB 0.085 39.168 39.000 0.138 0.000 1.069 241 F HN 0.443 nan 8.300 nan 0.000 0.514 242 D N -0.404 120.168 120.400 0.286 0.000 2.289 242 D HA -0.097 4.529 4.640 -0.024 0.000 0.207 242 D C 0.202 176.645 176.300 0.238 0.000 0.966 242 D CA 0.779 54.954 54.000 0.291 0.000 0.868 242 D CB -0.109 40.841 40.800 0.250 0.000 0.943 242 D HN 0.352 nan 8.370 nan 0.000 0.514 243 D N 1.550 122.077 120.400 0.210 0.000 2.970 243 D HA 0.245 4.871 4.640 -0.024 0.000 0.282 243 D C 0.697 177.082 176.300 0.142 0.000 1.291 243 D CA -0.669 53.427 54.000 0.160 0.000 0.967 243 D CB -0.375 40.516 40.800 0.152 0.000 1.017 243 D HN 0.511 nan 8.370 nan 0.000 0.512 244 I N -3.318 117.332 120.570 0.133 0.000 3.181 244 I HA 0.733 4.889 4.170 -0.024 0.000 0.311 244 I C -1.412 174.737 176.117 0.053 0.000 1.287 244 I CA -0.940 60.431 61.300 0.119 0.000 0.958 244 I CB 2.334 40.452 38.000 0.198 0.000 1.294 244 I HN -0.009 nan 8.210 nan 0.000 0.467 245 S N 0.830 116.549 115.700 0.032 0.000 2.579 245 S HA 0.929 5.385 4.470 -0.024 0.000 0.272 245 S C 0.104 174.678 174.600 -0.043 0.000 1.141 245 S CA -0.264 57.928 58.200 -0.013 0.000 0.843 245 S CB 1.094 64.292 63.200 -0.003 0.000 1.122 245 S HN 2.250 nan 8.310 nan 0.000 0.468 246 G N 1.766 110.526 108.800 -0.067 0.000 2.550 246 G HA2 -0.313 3.633 3.960 -0.024 0.000 0.277 246 G HA3 -0.313 3.633 3.960 -0.024 0.000 0.277 246 G C 0.571 175.374 174.900 -0.161 0.000 1.190 246 G CA 0.626 45.674 45.100 -0.088 0.000 0.971 246 G HN 0.842 nan 8.290 nan 0.000 0.559 247 E N 0.535 120.616 120.200 -0.197 0.000 2.114 247 E HA -0.171 4.164 4.350 -0.024 0.000 0.199 247 E C 2.692 178.915 176.600 -0.628 0.000 1.008 247 E CA 1.407 57.586 56.400 -0.369 0.000 0.810 247 E CB -0.734 28.749 29.700 -0.361 0.000 0.739 247 E HN 0.776 nan 8.360 nan 0.000 0.456 248 G N 0.211 108.687 108.800 -0.541 0.000 2.537 248 G HA2 -0.279 3.667 3.960 -0.024 0.000 0.220 248 G HA3 -0.279 3.667 3.960 -0.024 0.000 0.220 248 G C 1.468 176.147 174.900 -0.368 0.000 1.111 248 G CA 1.381 46.106 45.100 -0.625 0.000 0.748 248 G HN 0.341 nan 8.290 nan 0.000 0.564 249 T N -0.993 113.404 114.554 -0.262 0.000 3.107 249 T HA 0.089 4.424 4.350 -0.024 0.000 0.249 249 T C 0.841 175.496 174.700 -0.075 0.000 1.096 249 T CA -0.459 61.567 62.100 -0.125 0.000 1.012 249 T CB -0.416 68.390 68.868 -0.104 0.000 0.977 249 T HN 0.186 nan 8.240 nan 0.000 0.527 250 N N 2.651 121.227 118.700 -0.207 0.000 2.431 250 N HA 0.099 4.824 4.740 -0.024 0.000 0.265 250 N C -1.656 173.796 175.510 -0.097 0.000 1.184 250 N CA -1.429 51.538 53.050 -0.138 0.000 0.943 250 N CB 1.825 40.179 38.487 -0.221 0.000 1.080 250 N HN 0.197 nan 8.380 nan 0.000 0.477 251 P HA -0.141 nan 4.420 nan 0.000 0.219 251 P C 1.201 178.400 177.300 -0.168 0.000 1.150 251 P CA 0.872 63.825 63.100 -0.246 0.000 0.814 251 P CB 0.439 31.849 31.700 -0.484 0.000 0.787 252 Q N 0.730 120.470 119.800 -0.099 0.000 2.061 252 Q HA -0.171 4.155 4.340 -0.024 0.000 0.204 252 Q C 2.083 178.102 176.000 0.030 0.000 0.984 252 Q CA 1.791 57.569 55.803 -0.042 0.000 0.846 252 Q CB -0.305 28.418 28.738 -0.026 0.000 0.902 252 Q HN 0.300 nan 8.270 nan 0.000 0.421 253 K N -0.144 120.303 120.400 0.078 0.000 2.155 253 K HA -0.099 4.207 4.320 -0.024 0.000 0.203 253 K C 2.243 179.096 176.600 0.422 0.000 1.052 253 K CA 0.782 57.273 56.287 0.340 0.000 0.948 253 K CB 0.044 32.803 32.500 0.432 0.000 0.728 253 K HN 0.246 nan 8.250 nan 0.000 0.448 254 Q N 0.266 120.165 119.800 0.166 0.000 2.050 254 Q HA -0.159 4.167 4.340 -0.024 0.000 0.202 254 Q C 2.227 178.215 176.000 -0.021 0.000 0.980 254 Q CA 1.617 57.377 55.803 -0.071 0.000 0.840 254 Q CB -0.217 28.190 28.738 -0.552 0.000 0.898 254 Q HN 0.332 nan 8.270 nan 0.000 0.424 255 A N 1.271 124.068 122.820 -0.038 0.000 1.908 255 A HA -0.264 4.041 4.320 -0.024 0.000 0.218 255 A C 1.844 179.457 177.584 0.047 0.000 1.181 255 A CA 1.720 53.752 52.037 -0.008 0.000 0.627 255 A CB -0.490 18.486 19.000 -0.039 0.000 0.818 255 A HN 0.362 nan 8.150 nan 0.000 0.445 256 E N -0.905 119.337 120.200 0.070 0.000 2.051 256 E HA -0.190 4.146 4.350 -0.024 0.000 0.192 256 E C 1.962 178.612 176.600 0.085 0.000 0.991 256 E CA 1.261 57.710 56.400 0.082 0.000 0.799 256 E CB -0.258 29.494 29.700 0.088 0.000 0.748 256 E HN 0.517 nan 8.360 nan 0.000 0.449 257 L N 0.874 122.122 121.223 0.041 0.000 2.083 257 L HA -0.164 4.162 4.340 -0.024 0.000 0.209 257 L C 1.958 178.879 176.870 0.085 0.000 1.083 257 L CA 1.437 56.264 54.840 -0.022 0.000 0.752 257 L CB -0.209 41.766 42.059 -0.139 0.000 0.899 257 L HN 0.136 nan 8.230 nan 0.000 0.433 258 L N -0.362 120.932 121.223 0.119 0.000 2.044 258 L HA -0.121 4.205 4.340 -0.024 0.000 0.205 258 L C 2.325 179.266 176.870 0.118 0.000 1.075 258 L CA 1.329 56.249 54.840 0.133 0.000 0.747 258 L CB -1.583 40.566 42.059 0.150 0.000 0.903 258 L HN 0.380 nan 8.230 nan 0.000 0.435 259 N N -0.408 118.352 118.700 0.100 0.000 2.149 259 N HA -0.269 4.457 4.740 -0.024 0.000 0.188 259 N C 1.774 177.331 175.510 0.079 0.000 1.019 259 N CA 1.227 54.324 53.050 0.079 0.000 0.857 259 N CB -0.635 37.889 38.487 0.063 0.000 0.997 259 N HN 0.343 nan 8.380 nan 0.000 0.426 260 Y N 1.510 121.808 120.300 -0.004 0.000 2.128 260 Y HA -0.111 4.424 4.550 -0.024 0.000 0.284 260 Y C 2.218 178.113 175.900 -0.009 0.000 1.154 260 Y CA 1.464 59.552 58.100 -0.019 0.000 1.149 260 Y CB -0.254 38.172 38.460 -0.056 0.000 0.976 260 Y HN -0.018 nan 8.280 nan 0.000 0.505 261 I N -0.255 120.414 120.570 0.165 0.000 2.315 261 I HA -0.276 3.879 4.170 -0.024 0.000 0.248 261 I C 2.184 178.375 176.117 0.124 0.000 1.117 261 I CA 1.556 62.917 61.300 0.102 0.000 1.404 261 I CB -0.523 37.509 38.000 0.053 0.000 1.071 261 I HN 0.267 nan 8.210 nan 0.000 0.419 262 D N 1.260 121.722 120.400 0.103 0.000 2.106 262 D HA -0.224 4.402 4.640 -0.024 0.000 0.191 262 D C 2.053 178.369 176.300 0.027 0.000 0.997 262 D CA 1.752 55.807 54.000 0.091 0.000 0.834 262 D CB 0.053 40.895 40.800 0.069 0.000 0.956 262 D HN 0.352 nan 8.370 nan 0.000 0.448 263 E N -0.712 119.458 120.200 -0.050 0.000 2.072 263 E HA -0.093 4.243 4.350 -0.024 0.000 0.190 263 E C 1.851 178.366 176.600 -0.141 0.000 0.982 263 E CA 0.767 57.105 56.400 -0.103 0.000 0.803 263 E CB 0.140 29.756 29.700 -0.140 0.000 0.755 263 E HN -0.019 nan 8.360 nan 0.000 0.453 264 K N -0.813 119.452 120.400 -0.226 0.000 2.459 264 K HA 0.072 4.377 4.320 -0.024 0.000 0.193 264 K C 0.704 177.308 176.600 0.007 0.000 1.030 264 K CA 0.440 56.612 56.287 -0.191 0.000 1.026 264 K CB 0.176 32.448 32.500 -0.380 0.000 0.809 264 K HN 0.101 nan 8.250 nan 0.000 0.504 265 F N -1.462 118.416 119.950 -0.121 0.000 1.964 265 F HA 0.277 4.789 4.527 -0.024 0.000 0.248 265 F C 1.599 177.357 175.800 -0.071 0.000 1.051 265 F CA 0.450 58.395 58.000 -0.091 0.000 1.221 265 F CB -0.358 38.612 39.000 -0.050 0.000 1.497 265 F HN -0.163 nan 8.300 nan 0.000 0.653 266 A N 0.069 122.916 122.820 0.046 0.000 1.969 266 A HA -0.091 4.214 4.320 -0.024 0.000 0.218 266 A C 1.720 179.265 177.584 -0.065 0.000 1.169 266 A CA 1.463 53.485 52.037 -0.024 0.000 0.635 266 A CB -0.531 18.556 19.000 0.146 0.000 0.810 266 A HN 0.518 nan 8.150 nan 0.000 0.445 267 Q N -0.718 119.052 119.800 -0.049 0.000 2.425 267 Q HA 0.114 4.440 4.340 -0.024 0.000 0.204 267 Q C 1.684 177.633 176.000 -0.085 0.000 0.933 267 Q CA 0.654 56.428 55.803 -0.048 0.000 0.939 267 Q CB 0.212 28.930 28.738 -0.033 0.000 1.044 267 Q HN 0.497 nan 8.270 nan 0.000 0.513 268 V N -0.135 119.692 119.914 -0.145 0.000 3.263 268 V HA 0.037 4.143 4.120 -0.024 0.000 0.248 268 V C 0.709 176.679 176.094 -0.206 0.000 1.145 268 V CA 0.555 62.761 62.300 -0.158 0.000 1.107 268 V CB 0.296 32.025 31.823 -0.157 0.000 0.797 268 V HN 0.070 nan 8.190 nan 0.000 0.467 269 K N 1.493 121.709 120.400 -0.306 0.000 2.098 269 K HA 0.299 4.604 4.320 -0.024 0.000 0.257 269 K C -1.588 174.951 176.600 -0.102 0.000 0.999 269 K CA -1.817 54.302 56.287 -0.280 0.000 0.924 269 K CB 0.631 32.849 32.500 -0.470 0.000 1.028 269 K HN 0.002 nan 8.250 nan 0.000 0.466 270 P HA -0.034 nan 4.420 nan 0.000 0.230 270 P C -0.253 177.076 177.300 0.050 0.000 1.168 270 P CA 0.933 64.043 63.100 0.016 0.000 0.793 270 P CB 0.339 32.059 31.700 0.033 0.000 0.851 271 D N -0.933 119.524 120.400 0.094 0.000 2.908 271 D HA 0.182 4.807 4.640 -0.024 0.000 0.361 271 D C -0.215 176.174 176.300 0.148 0.000 1.416 271 D CA -0.570 53.496 54.000 0.110 0.000 0.796 271 D CB -0.907 39.954 40.800 0.102 0.000 1.185 271 D HN 0.092 nan 8.370 nan 0.000 0.451 272 I N 1.235 121.892 120.570 0.145 0.000 2.337 272 I HA 0.187 4.343 4.170 -0.024 0.000 0.291 272 I C 0.990 177.213 176.117 0.176 0.000 1.046 272 I CA -0.166 61.252 61.300 0.198 0.000 1.324 272 I CB 0.754 38.863 38.000 0.181 0.000 1.409 272 I HN -0.057 nan 8.210 nan 0.000 0.494 273 N N 4.111 122.920 118.700 0.183 0.000 2.202 273 N HA 0.049 4.775 4.740 -0.024 0.000 0.191 273 N C -0.175 175.425 175.510 0.149 0.000 1.054 273 N CA 0.348 53.499 53.050 0.169 0.000 0.877 273 N CB 0.052 38.638 38.487 0.165 0.000 1.057 273 N HN 0.569 nan 8.380 nan 0.000 0.456 274 Q N 0.392 120.247 119.800 0.092 0.000 2.235 274 Q HA 0.521 4.847 4.340 -0.024 0.000 0.256 274 Q C -1.523 174.526 176.000 0.080 0.000 0.951 274 Q CA -0.627 55.166 55.803 -0.018 0.000 0.890 274 Q CB 2.401 31.015 28.738 -0.206 0.000 1.279 274 Q HN 0.134 nan 8.270 nan 0.000 0.444 275 L N 2.426 123.685 121.223 0.061 0.000 2.441 275 L HA 0.546 4.872 4.340 -0.024 0.000 0.270 275 L C -1.771 175.118 176.870 0.032 0.000 0.973 275 L CA -0.536 54.380 54.840 0.127 0.000 0.842 275 L CB 1.936 44.104 42.059 0.183 0.000 1.239 275 L HN 0.429 nan 8.230 nan 0.000 0.406 276 V N 5.677 125.585 119.914 -0.010 0.000 2.841 276 V HA 0.681 4.787 4.120 -0.024 0.000 0.310 276 V C -0.306 175.726 176.094 -0.103 0.000 1.090 276 V CA -0.515 61.693 62.300 -0.154 0.000 0.930 276 V CB 2.084 33.675 31.823 -0.386 0.000 1.014 276 V HN 0.894 nan 8.190 nan 0.000 0.425 277 M N 3.577 123.116 119.600 -0.101 0.000 2.602 277 M HA 0.765 5.231 4.480 -0.024 0.000 0.312 277 M C -0.871 175.329 176.300 -0.166 0.000 1.181 277 M CA -0.212 55.048 55.300 -0.067 0.000 0.910 277 M CB 1.660 34.359 32.600 0.165 0.000 1.723 277 M HN 0.490 nan 8.290 nan 0.000 0.459 278 C N 4.568 123.687 119.300 -0.302 0.000 2.264 278 C HA 0.796 5.242 4.460 -0.024 0.000 0.324 278 C C -2.205 172.845 174.990 0.100 0.000 1.267 278 C CA -1.463 57.379 59.018 -0.294 0.000 1.618 278 C CB 0.581 27.796 27.740 -0.875 0.000 2.278 278 C HN 0.757 nan 8.230 nan 0.000 0.499 279 P HA 0.188 nan 4.420 nan 0.000 0.274 279 P C 0.585 178.098 177.300 0.355 0.000 1.246 279 P CA 0.242 63.585 63.100 0.405 0.000 0.795 279 P CB 0.586 32.593 31.700 0.511 0.000 1.006 280 T N -0.906 113.770 114.554 0.205 0.000 2.904 280 T HA -0.054 4.281 4.350 -0.024 0.000 0.267 280 T C 0.414 175.041 174.700 -0.122 0.000 1.059 280 T CA 1.320 63.400 62.100 -0.033 0.000 1.137 280 T CB -0.215 68.471 68.868 -0.303 0.000 0.879 280 T HN 0.491 nan 8.240 nan 0.000 0.467 281 E N 1.152 121.230 120.200 -0.203 0.000 2.073 281 E HA 0.238 4.574 4.350 -0.024 0.000 0.269 281 E C -0.598 176.178 176.600 0.292 0.000 0.917 281 E CA -0.416 55.977 56.400 -0.013 0.000 0.757 281 E CB 0.724 30.449 29.700 0.042 0.000 1.111 281 E HN 0.611 nan 8.360 nan 0.000 0.410 282 Y N 1.652 121.982 120.300 0.050 0.000 2.557 282 Y HA 0.313 4.853 4.550 -0.016 0.000 0.247 282 Y C -0.343 175.005 175.900 -0.920 0.000 1.164 282 Y CA -1.017 57.009 58.100 -0.123 0.000 1.218 282 Y CB -0.080 38.263 38.460 -0.195 0.000 1.210 282 Y HN 0.302 nan 8.280 nan 0.000 0.529 283 N N -1.388 116.666 118.700 -1.077 0.000 2.494 283 N HA 0.175 4.901 4.740 -0.024 0.000 0.270 283 N C 0.103 175.222 175.510 -0.652 0.000 1.285 283 N CA -1.090 51.113 53.050 -1.412 0.000 0.812 283 N CB 1.573 39.474 38.487 -0.978 0.000 1.557 283 N HN -0.020 nan 8.380 nan 0.000 0.487 284 K N 0.131 120.331 120.400 -0.333 0.000 2.152 284 K HA -0.169 4.136 4.320 -0.024 0.000 0.206 284 K C 1.348 177.854 176.600 -0.156 0.000 1.048 284 K CA 1.926 58.160 56.287 -0.088 0.000 0.933 284 K CB -0.208 32.035 32.500 -0.429 0.000 0.721 284 K HN 0.657 nan 8.250 nan 0.000 0.447 285 S N -0.759 114.809 115.700 -0.220 0.000 2.461 285 S HA -0.089 4.367 4.470 -0.024 0.000 0.228 285 S C 1.017 175.685 174.600 0.114 0.000 1.005 285 S CA 0.159 58.294 58.200 -0.107 0.000 0.942 285 S CB -0.182 62.923 63.200 -0.159 0.000 0.776 285 S HN 0.434 nan 8.310 nan 0.000 0.514 286 W N 2.572 123.738 121.300 -0.223 0.000 3.325 286 W HA 0.564 5.200 4.660 -0.039 0.000 0.370 286 W C 0.674 177.109 176.519 -0.140 0.000 1.169 286 W CA -1.485 55.727 57.345 -0.221 0.000 1.874 286 W CB -1.116 28.127 29.460 -0.361 0.000 1.076 286 W HN 0.239 nan 8.180 nan 0.000 0.684 287 S N 1.597 117.397 115.700 0.167 0.000 2.508 287 S HA 0.260 4.716 4.470 -0.024 0.000 0.284 287 S C -0.191 174.513 174.600 0.172 0.000 1.192 287 S CA -0.447 57.884 58.200 0.218 0.000 1.070 287 S CB 0.549 64.007 63.200 0.430 0.000 1.004 287 S HN 0.020 nan 8.310 nan 0.000 0.493 288 N N 4.894 123.678 118.700 0.141 0.000 2.469 288 N HA 0.331 5.057 4.740 -0.024 0.000 0.239 288 N C -1.606 173.985 175.510 0.134 0.000 1.053 288 N CA -2.097 51.013 53.050 0.099 0.000 0.937 288 N CB 1.398 39.916 38.487 0.051 0.000 1.163 288 N HN 0.429 nan 8.380 nan 0.000 0.509 289 P HA -0.037 nan 4.420 nan 0.000 0.226 289 P C -0.143 177.218 177.300 0.103 0.000 1.153 289 P CA 0.969 64.163 63.100 0.157 0.000 0.777 289 P CB 0.322 32.111 31.700 0.148 0.000 0.794 290 N N -0.368 118.376 118.700 0.074 0.000 2.313 290 N HA 0.197 4.923 4.740 -0.024 0.000 0.207 290 N C 0.846 176.384 175.510 0.045 0.000 1.141 290 N CA -0.137 52.942 53.050 0.050 0.000 0.830 290 N CB 0.210 38.716 38.487 0.033 0.000 1.008 290 N HN 0.148 nan 8.380 nan 0.000 0.481 291 G N -1.035 107.804 108.800 0.065 0.000 3.140 291 G HA2 0.245 4.190 3.960 -0.024 0.000 0.271 291 G HA3 0.245 4.190 3.960 -0.024 0.000 0.271 291 G C -0.101 174.842 174.900 0.072 0.000 1.370 291 G CA -0.526 44.613 45.100 0.065 0.000 1.014 291 G HN 0.098 nan 8.290 nan 0.000 0.541 292 N N -2.076 116.671 118.700 0.079 0.000 2.257 292 N HA 0.022 4.748 4.740 -0.024 0.000 0.200 292 N C 1.325 176.866 175.510 0.052 0.000 1.163 292 N CA -0.271 52.806 53.050 0.044 0.000 0.891 292 N CB 0.659 39.156 38.487 0.015 0.000 1.067 292 N HN 0.485 nan 8.380 nan 0.000 0.497 293 Y N 2.469 122.764 120.300 -0.007 0.000 2.062 293 Y HA -0.326 4.210 4.550 -0.023 0.000 0.273 293 Y C 1.915 177.805 175.900 -0.018 0.000 1.206 293 Y CA 1.852 59.946 58.100 -0.010 0.000 1.125 293 Y CB -0.349 38.122 38.460 0.018 0.000 0.951 293 Y HN 0.014 nan 8.280 nan 0.000 0.501 294 L N -1.013 120.232 121.223 0.038 0.000 2.023 294 L HA -0.201 4.125 4.340 -0.024 0.000 0.205 294 L C 2.641 179.397 176.870 -0.190 0.000 1.073 294 L CA 1.932 56.724 54.840 -0.080 0.000 0.745 294 L CB -1.085 40.977 42.059 0.005 0.000 0.900 294 L HN 0.388 nan 8.230 nan 0.000 0.435 295 T N -4.440 110.021 114.554 -0.156 0.000 2.821 295 T HA -0.160 4.176 4.350 -0.024 0.000 0.267 295 T C 1.805 176.414 174.700 -0.152 0.000 1.046 295 T CA 1.635 63.639 62.100 -0.160 0.000 1.139 295 T CB -0.728 68.058 68.868 -0.137 0.000 0.871 295 T HN 0.186 nan 8.240 nan 0.000 0.454 296 T N 2.225 116.683 114.554 -0.160 0.000 2.684 296 T HA 0.068 4.404 4.350 -0.024 0.000 0.267 296 T C 1.870 176.449 174.700 -0.202 0.000 1.036 296 T CA 1.072 63.075 62.100 -0.161 0.000 1.148 296 T CB -0.559 68.213 68.868 -0.159 0.000 0.863 296 T HN 0.231 nan 8.240 nan 0.000 0.436 297 L N 0.502 121.539 121.223 -0.311 0.000 2.012 297 L HA -0.128 4.198 4.340 -0.024 0.000 0.210 297 L C 2.886 179.650 176.870 -0.175 0.000 1.073 297 L CA 1.758 56.423 54.840 -0.292 0.000 0.748 297 L CB -1.090 40.726 42.059 -0.405 0.000 0.891 297 L HN 0.416 nan 8.230 nan 0.000 0.431 298 G N -0.522 108.178 108.800 -0.167 0.000 2.491 298 G HA2 -0.313 3.632 3.960 -0.024 0.000 0.218 298 G HA3 -0.313 3.632 3.960 -0.024 0.000 0.218 298 G C 1.111 175.953 174.900 -0.097 0.000 1.180 298 G CA 1.028 46.053 45.100 -0.125 0.000 0.774 298 G HN 0.343 nan 8.290 nan 0.000 0.562 299 D N 0.654 120.993 120.400 -0.100 0.000 2.123 299 D HA -0.057 4.569 4.640 -0.024 0.000 0.196 299 D C 2.439 178.703 176.300 -0.060 0.000 0.992 299 D CA 1.044 54.998 54.000 -0.075 0.000 0.833 299 D CB -0.087 40.668 40.800 -0.074 0.000 0.954 299 D HN 0.374 nan 8.370 nan 0.000 0.455 300 K N -0.373 119.986 120.400 -0.070 0.000 2.352 300 K HA 0.163 4.469 4.320 -0.024 0.000 0.194 300 K C 0.845 177.424 176.600 -0.035 0.000 1.038 300 K CA -0.193 56.064 56.287 -0.049 0.000 1.023 300 K CB 1.059 33.528 32.500 -0.051 0.000 0.840 300 K HN 0.126 nan 8.250 nan 0.000 0.519 301 L N 2.859 124.056 121.223 -0.043 0.000 2.331 301 L HA 0.136 4.462 4.340 -0.024 0.000 0.278 301 L C -0.422 176.448 176.870 -0.001 0.000 1.106 301 L CA -0.401 54.428 54.840 -0.018 0.000 0.824 301 L CB 0.627 42.670 42.059 -0.026 0.000 1.142 301 L HN 0.132 nan 8.230 nan 0.000 0.443 302 N N 6.484 125.194 118.700 0.017 0.000 2.292 302 N HA -0.054 4.672 4.740 -0.024 0.000 0.258 302 N C -1.519 174.008 175.510 0.028 0.000 1.261 302 N CA -0.887 52.177 53.050 0.023 0.000 0.845 302 N CB 0.400 38.908 38.487 0.035 0.000 1.064 302 N HN 0.430 nan 8.380 nan 0.000 0.471 303 P HA -0.126 nan 4.420 nan 0.000 0.221 303 P C 0.614 177.946 177.300 0.052 0.000 1.145 303 P CA 1.172 64.290 63.100 0.029 0.000 0.795 303 P CB 0.181 31.894 31.700 0.021 0.000 0.775 304 S N -1.619 114.117 115.700 0.060 0.000 2.575 304 S HA 0.134 4.589 4.470 -0.024 0.000 0.215 304 S C 0.833 175.493 174.600 0.099 0.000 0.966 304 S CA -0.420 57.831 58.200 0.085 0.000 0.911 304 S CB -0.814 62.435 63.200 0.082 0.000 0.780 304 S HN 0.030 nan 8.310 nan 0.000 0.514 305 I N 2.823 123.443 120.570 0.082 0.000 2.353 305 I HA 0.279 4.435 4.170 -0.024 0.000 0.293 305 I C -0.120 176.041 176.117 0.073 0.000 0.992 305 I CA -0.763 60.585 61.300 0.079 0.000 1.268 305 I CB 1.095 39.139 38.000 0.074 0.000 1.387 305 I HN 0.141 nan 8.210 nan 0.000 0.478 306 Q N 6.168 126.001 119.800 0.055 0.000 2.299 306 Q HA 0.516 4.842 4.340 -0.024 0.000 0.246 306 Q C -0.566 175.442 176.000 0.013 0.000 0.935 306 Q CA -0.283 55.557 55.803 0.063 0.000 0.887 306 Q CB 2.053 30.797 28.738 0.011 0.000 1.223 306 Q HN 0.516 nan 8.270 nan 0.000 0.439 307 I N 2.172 122.787 120.570 0.075 0.000 2.389 307 I HA 0.283 4.439 4.170 -0.024 0.000 0.288 307 I C 0.141 176.354 176.117 0.160 0.000 0.999 307 I CA -0.339 61.012 61.300 0.084 0.000 1.129 307 I CB 1.189 39.242 38.000 0.088 0.000 1.288 307 I HN 0.343 nan 8.210 nan 0.000 0.444 308 M N 5.417 125.086 119.600 0.114 0.000 2.228 308 M HA 0.308 4.774 4.480 -0.024 0.000 0.326 308 M C -0.799 175.747 176.300 0.411 0.000 1.122 308 M CA 0.154 55.595 55.300 0.235 0.000 1.161 308 M CB 1.437 34.093 32.600 0.094 0.000 1.437 308 M HN 0.589 nan 8.290 nan 0.000 0.465 309 W N 1.119 122.525 121.300 0.176 0.000 3.707 309 W HA 0.176 4.824 4.660 -0.020 0.000 0.294 309 W C -0.473 176.130 176.519 0.141 0.000 1.248 309 W CA -0.560 56.879 57.345 0.156 0.000 1.217 309 W CB 1.700 31.267 29.460 0.177 0.000 1.306 309 W HN 0.799 nan 8.180 nan 0.000 0.532 310 T N 1.173 115.490 114.554 -0.395 0.000 3.069 310 T HA 0.490 4.826 4.350 -0.024 0.000 0.252 310 T C 0.766 175.287 174.700 -0.297 0.000 1.053 310 T CA 0.931 62.865 62.100 -0.276 0.000 0.964 310 T CB 0.653 69.295 68.868 -0.376 0.000 1.005 310 T HN 1.305 nan 8.240 nan 0.000 0.532 311 G N 1.324 109.788 108.800 -0.561 0.000 2.378 311 G HA2 -0.151 3.795 3.960 -0.024 0.000 0.198 311 G HA3 -0.151 3.795 3.960 -0.024 0.000 0.198 311 G C -0.302 174.418 174.900 -0.300 0.000 1.223 311 G CA 0.034 45.032 45.100 -0.170 0.000 1.088 311 G HN 0.165 nan 8.290 nan 0.000 0.530 312 D N 0.944 121.269 120.400 -0.125 0.000 2.224 312 D HA 0.108 4.734 4.640 -0.024 0.000 0.205 312 D C 1.508 177.635 176.300 -0.288 0.000 0.965 312 D CA 1.232 55.135 54.000 -0.162 0.000 0.852 312 D CB 0.246 40.990 40.800 -0.094 0.000 0.947 312 D HN 0.436 nan 8.370 nan 0.000 0.494 313 R N -1.222 119.075 120.500 -0.339 0.000 2.795 313 R HA 0.306 4.631 4.340 -0.024 0.000 0.268 313 R C 1.037 177.017 176.300 -0.532 0.000 1.041 313 R CA -0.729 55.116 56.100 -0.425 0.000 0.927 313 R CB 1.456 31.598 30.300 -0.264 0.000 1.235 313 R HN -0.298 nan 8.270 nan 0.000 0.463 314 V N 1.269 120.780 119.914 -0.670 0.000 2.255 314 V HA -0.138 3.968 4.120 -0.024 0.000 0.247 314 V C 1.026 176.787 176.094 -0.554 0.000 1.051 314 V CA 1.566 63.465 62.300 -0.668 0.000 1.018 314 V CB -0.186 31.183 31.823 -0.757 0.000 0.641 314 V HN 0.438 nan 8.190 nan 0.000 0.445 315 I N 0.759 120.992 120.570 -0.563 0.000 2.312 315 I HA 0.552 4.708 4.170 -0.024 0.000 0.290 315 I C -0.104 175.769 176.117 -0.407 0.000 1.008 315 I CA 0.522 61.466 61.300 -0.592 0.000 1.226 315 I CB 0.627 38.173 38.000 -0.757 0.000 1.371 315 I HN 0.267 nan 8.210 nan 0.000 0.468 316 S N 5.131 120.663 115.700 -0.279 0.000 2.543 316 S HA 0.453 4.909 4.470 -0.024 0.000 0.274 316 S C -1.439 173.317 174.600 0.261 0.000 1.149 316 S CA -0.769 57.435 58.200 0.006 0.000 0.866 316 S CB 2.018 65.189 63.200 -0.048 0.000 1.111 316 S HN 0.492 nan 8.310 nan 0.000 0.457 317 D N 2.344 122.933 120.400 0.315 0.000 2.283 317 D HA 0.409 5.035 4.640 -0.024 0.000 0.248 317 D C 0.009 176.393 176.300 0.140 0.000 1.072 317 D CA -0.298 53.875 54.000 0.288 0.000 0.929 317 D CB 0.724 41.638 40.800 0.191 0.000 1.182 317 D HN 0.499 nan 8.370 nan 0.000 0.433 318 I N 1.612 122.212 120.570 0.050 0.000 2.325 318 I HA 0.148 4.304 4.170 -0.024 0.000 0.291 318 I C 1.131 177.303 176.117 0.091 0.000 1.019 318 I CA -0.355 61.014 61.300 0.115 0.000 1.302 318 I CB 0.074 38.183 38.000 0.181 0.000 1.401 318 I HN 0.303 nan 8.210 nan 0.000 0.485 319 T N 3.102 117.726 114.554 0.116 0.000 2.919 319 T HA 0.471 4.807 4.350 -0.024 0.000 0.282 319 T C 1.040 175.806 174.700 0.110 0.000 1.020 319 T CA -0.710 61.448 62.100 0.097 0.000 0.994 319 T CB 2.216 71.136 68.868 0.087 0.000 1.180 319 T HN 0.602 nan 8.240 nan 0.000 0.566 320 R N -0.161 120.393 120.500 0.091 0.000 2.075 320 R HA -0.054 4.271 4.340 -0.024 0.000 0.226 320 R C 1.468 177.831 176.300 0.105 0.000 1.114 320 R CA 1.365 57.518 56.100 0.088 0.000 0.972 320 R CB -0.452 29.888 30.300 0.067 0.000 0.869 320 R HN 0.678 nan 8.270 nan 0.000 0.437 321 D N -0.335 120.127 120.400 0.104 0.000 2.149 321 D HA -0.114 4.512 4.640 -0.024 0.000 0.198 321 D C 1.682 178.089 176.300 0.178 0.000 0.990 321 D CA 1.596 55.672 54.000 0.127 0.000 0.839 321 D CB -0.423 40.437 40.800 0.100 0.000 0.948 321 D HN 0.504 nan 8.370 nan 0.000 0.460 322 G N 0.520 109.421 108.800 0.169 0.000 2.422 322 G HA2 -0.180 3.766 3.960 -0.024 0.000 0.218 322 G HA3 -0.180 3.766 3.960 -0.024 0.000 0.218 322 G C 1.645 176.725 174.900 0.300 0.000 1.140 322 G CA 0.051 45.288 45.100 0.229 0.000 0.775 322 G HN 0.313 nan 8.290 nan 0.000 0.545 323 I N 0.183 120.887 120.570 0.223 0.000 3.645 323 I HA 0.044 4.200 4.170 -0.024 0.000 0.300 323 I C 2.385 178.576 176.117 0.122 0.000 1.260 323 I CA 0.241 61.654 61.300 0.189 0.000 1.365 323 I CB 0.300 38.399 38.000 0.164 0.000 1.077 323 I HN 0.066 nan 8.210 nan 0.000 0.439 324 S N 0.322 116.102 115.700 0.133 0.000 2.383 324 S HA -0.240 4.216 4.470 -0.024 0.000 0.227 324 S C 1.427 176.075 174.600 0.080 0.000 1.026 324 S CA 1.471 59.722 58.200 0.085 0.000 0.981 324 S CB -0.443 62.814 63.200 0.095 0.000 0.818 324 S HN 0.711 nan 8.310 nan 0.000 0.472 325 W N 1.671 122.969 121.300 -0.003 0.000 2.381 325 W HA -0.010 4.669 4.660 0.031 0.000 0.301 325 W C 1.857 178.317 176.519 -0.097 0.000 1.205 325 W CA 0.806 58.144 57.345 -0.011 0.000 1.285 325 W CB -0.227 29.263 29.460 0.050 0.000 1.133 325 W HN 0.257 nan 8.180 nan 0.000 0.521 326 I N 0.962 121.576 120.570 0.074 0.000 2.716 326 I HA -0.129 4.026 4.170 -0.024 0.000 0.259 326 I C 1.704 177.608 176.117 -0.355 0.000 1.172 326 I CA 1.520 62.600 61.300 -0.366 0.000 1.478 326 I CB -0.596 36.841 38.000 -0.940 0.000 1.104 326 I HN -0.133 nan 8.210 nan 0.000 0.439 327 N N 0.954 119.539 118.700 -0.193 0.000 2.142 327 N HA -0.156 4.570 4.740 -0.024 0.000 0.186 327 N C 1.723 177.133 175.510 -0.166 0.000 1.023 327 N CA 1.295 54.258 53.050 -0.144 0.000 0.852 327 N CB -0.238 38.212 38.487 -0.063 0.000 0.998 327 N HN 0.458 nan 8.380 nan 0.000 0.424 328 E N 0.291 120.376 120.200 -0.192 0.000 2.118 328 E HA -0.145 4.191 4.350 -0.024 0.000 0.195 328 E C 1.932 178.380 176.600 -0.253 0.000 0.992 328 E CA 1.018 57.295 56.400 -0.206 0.000 0.804 328 E CB 0.080 29.637 29.700 -0.240 0.000 0.741 328 E HN 0.310 nan 8.360 nan 0.000 0.458 329 R N 0.228 120.514 120.500 -0.356 0.000 2.066 329 R HA 0.029 4.354 4.340 -0.024 0.000 0.224 329 R C 2.426 178.574 176.300 -0.254 0.000 1.122 329 R CA 1.072 56.959 56.100 -0.355 0.000 0.974 329 R CB -0.176 29.811 30.300 -0.522 0.000 0.871 329 R HN 0.259 nan 8.270 nan 0.000 0.435 330 I N -0.658 119.765 120.570 -0.244 0.000 3.564 330 I HA 0.080 4.235 4.170 -0.024 0.000 0.294 330 I C -0.437 175.607 176.117 -0.122 0.000 1.289 330 I CA 0.093 61.290 61.300 -0.172 0.000 1.325 330 I CB 0.054 37.960 38.000 -0.157 0.000 1.039 330 I HN -0.026 nan 8.210 nan 0.000 0.474 331 K N 2.014 122.339 120.400 -0.126 0.000 2.960 331 K HA -0.217 4.088 4.320 -0.024 0.000 0.259 331 K C -0.163 176.404 176.600 -0.056 0.000 1.025 331 K CA 1.218 57.452 56.287 -0.088 0.000 0.756 331 K CB -1.968 30.486 32.500 -0.077 0.000 1.221 331 K HN 0.861 nan 8.250 nan 0.000 0.483 332 R N -2.347 118.122 120.500 -0.051 0.000 2.752 332 R HA 0.517 4.843 4.340 -0.024 0.000 0.271 332 R C -3.329 172.967 176.300 -0.007 0.000 1.026 332 R CA -2.085 54.007 56.100 -0.013 0.000 0.901 332 R CB 1.004 31.312 30.300 0.014 0.000 1.243 332 R HN -0.302 nan 8.270 nan 0.000 0.463 333 P HA 0.129 nan 4.420 nan 0.000 0.276 333 P C -0.449 176.901 177.300 0.082 0.000 1.253 333 P CA 0.026 63.151 63.100 0.041 0.000 0.766 333 P CB 0.980 32.709 31.700 0.049 0.000 0.845 334 A N 4.059 126.922 122.820 0.072 0.000 2.492 334 A HA 0.061 4.367 4.320 -0.024 0.000 0.236 334 A C -0.604 177.134 177.584 0.256 0.000 1.078 334 A CA 0.153 52.274 52.037 0.141 0.000 0.773 334 A CB -0.361 18.701 19.000 0.103 0.000 1.023 334 A HN 0.606 nan 8.150 nan 0.000 0.504 335 Y N 2.702 123.109 120.300 0.178 0.000 2.417 335 Y HA 0.418 4.953 4.550 -0.026 0.000 0.336 335 Y C -0.297 175.723 175.900 0.200 0.000 0.961 335 Y CA -1.047 57.163 58.100 0.184 0.000 1.215 335 Y CB 0.502 39.053 38.460 0.151 0.000 1.120 335 Y HN 0.460 nan 8.280 nan 0.000 0.499 336 I N 6.391 127.092 120.570 0.219 0.000 2.416 336 I HA -0.074 4.082 4.170 -0.024 0.000 0.288 336 I C -0.303 175.871 176.117 0.095 0.000 1.051 336 I CA -0.300 61.097 61.300 0.162 0.000 1.375 336 I CB 0.451 38.443 38.000 -0.013 0.000 1.407 336 I HN 0.715 nan 8.210 nan 0.000 0.516 337 W N 9.152 130.442 121.300 -0.016 0.000 2.278 337 W HA 0.201 4.851 4.660 -0.017 0.000 0.317 337 W C -1.378 175.095 176.519 -0.077 0.000 1.030 337 W CA -1.513 55.790 57.345 -0.069 0.000 1.334 337 W CB 1.086 30.508 29.460 -0.064 0.000 1.215 337 W HN 0.558 nan 8.180 nan 0.000 0.405 338 W N 8.396 129.649 121.300 -0.080 0.000 2.308 338 W HA 0.282 4.921 4.660 -0.033 0.000 0.311 338 W C 0.213 176.795 176.519 0.105 0.000 1.088 338 W CA -0.876 56.433 57.345 -0.060 0.000 1.309 338 W CB 0.512 29.831 29.460 -0.235 0.000 1.229 338 W HN 0.254 nan 8.180 nan 0.000 0.427 339 N N 6.787 125.410 118.700 -0.130 0.000 3.193 339 N HA 0.054 4.780 4.740 -0.024 0.000 0.312 339 N C -1.520 173.681 175.510 -0.515 0.000 1.261 339 N CA 0.335 53.259 53.050 -0.210 0.000 1.208 339 N CB -0.618 37.754 38.487 -0.192 0.000 1.471 339 N HN 0.343 nan 8.380 nan 0.000 0.548 340 F N 1.012 120.437 119.950 -0.876 0.000 2.615 340 F HA 0.365 4.876 4.527 -0.026 0.000 0.312 340 F C -2.312 173.190 175.800 -0.497 0.000 1.119 340 F CA -1.769 55.712 58.000 -0.864 0.000 0.979 340 F CB 2.461 40.572 39.000 -1.482 0.000 1.266 340 F HN -0.048 nan 8.300 nan 0.000 0.444 341 P HA 0.051 nan 4.420 nan 0.000 0.261 341 P C 0.166 177.040 177.300 -0.711 0.000 1.352 341 P CA 0.261 62.437 63.100 -1.540 0.000 0.891 341 P CB 0.456 31.495 31.700 -1.101 0.000 1.383 342 V N 2.337 122.011 119.914 -0.400 0.000 2.742 342 V HA -0.095 4.010 4.120 -0.024 0.000 0.302 342 V C 1.137 177.089 176.094 -0.238 0.000 1.133 342 V CA 1.680 63.853 62.300 -0.210 0.000 1.284 342 V CB -0.097 31.712 31.823 -0.024 0.000 0.850 342 V HN 0.412 nan 8.190 nan 0.000 0.494 343 S N 2.267 117.824 115.700 -0.239 0.000 2.664 343 S HA 0.176 4.632 4.470 -0.024 0.000 0.245 343 S C 0.719 175.184 174.600 -0.227 0.000 1.019 343 S CA 0.083 58.097 58.200 -0.310 0.000 0.996 343 S CB 0.173 63.255 63.200 -0.198 0.000 0.878 343 S HN 0.984 nan 8.310 nan 0.000 0.493 344 D N 1.381 121.741 120.400 -0.066 0.000 2.378 344 D HA -0.123 4.503 4.640 -0.024 0.000 0.227 344 D C 0.921 177.297 176.300 0.125 0.000 1.012 344 D CA 0.270 54.321 54.000 0.086 0.000 0.905 344 D CB -0.690 40.248 40.800 0.230 0.000 0.895 344 D HN 0.772 nan 8.370 nan 0.000 0.532 345 Y N -1.317 119.036 120.300 0.088 0.000 2.557 345 Y HA 0.420 4.963 4.550 -0.012 0.000 0.247 345 Y C 0.259 176.229 175.900 0.117 0.000 1.164 345 Y CA -0.826 57.334 58.100 0.099 0.000 1.218 345 Y CB 0.235 38.798 38.460 0.171 0.000 1.210 345 Y HN -0.044 nan 8.280 nan 0.000 0.529 346 V N -2.003 117.758 119.914 -0.254 0.000 2.719 346 V HA 0.442 4.548 4.120 -0.024 0.000 0.330 346 V C 0.766 176.903 176.094 0.072 0.000 1.224 346 V CA -0.716 61.520 62.300 -0.107 0.000 1.314 346 V CB 0.184 31.819 31.823 -0.313 0.000 1.416 346 V HN 0.256 nan 8.190 nan 0.000 0.651 347 R N 1.553 122.139 120.500 0.143 0.000 2.293 347 R HA -0.065 4.261 4.340 -0.024 0.000 0.219 347 R C 1.340 177.863 176.300 0.371 0.000 1.091 347 R CA 1.544 57.776 56.100 0.221 0.000 1.004 347 R CB 0.076 30.515 30.300 0.233 0.000 0.865 347 R HN 0.878 nan 8.270 nan 0.000 0.469 348 D N -1.231 119.401 120.400 0.387 0.000 2.339 348 D HA -0.036 4.590 4.640 -0.024 0.000 0.217 348 D C 0.152 176.752 176.300 0.499 0.000 1.050 348 D CA 0.259 54.515 54.000 0.426 0.000 0.856 348 D CB -0.044 40.903 40.800 0.246 0.000 0.922 348 D HN 0.204 nan 8.370 nan 0.000 0.518 349 H N 0.060 119.316 119.070 0.310 0.000 2.569 349 H HA 0.434 4.979 4.556 -0.019 0.000 0.357 349 H C -0.224 175.032 175.328 -0.120 0.000 1.153 349 H CA -0.876 55.272 56.048 0.166 0.000 1.193 349 H CB 2.403 32.206 29.762 0.070 0.000 1.602 349 H HN -0.103 nan 8.280 nan 0.000 0.523 350 L N 3.406 124.450 121.223 -0.300 0.000 2.309 350 L HA 0.298 4.624 4.340 -0.024 0.000 0.282 350 L C -0.057 176.704 176.870 -0.182 0.000 1.036 350 L CA -0.677 53.899 54.840 -0.440 0.000 0.806 350 L CB 1.300 42.901 42.059 -0.763 0.000 1.220 350 L HN 0.359 nan 8.230 nan 0.000 0.429 351 L N 5.661 126.791 121.223 -0.156 0.000 2.360 351 L HA 0.317 4.643 4.340 -0.024 0.000 0.265 351 L C 0.356 177.221 176.870 -0.008 0.000 1.066 351 L CA -0.079 54.726 54.840 -0.057 0.000 0.929 351 L CB 0.494 42.446 42.059 -0.179 0.000 1.306 351 L HN 0.668 nan 8.230 nan 0.000 0.434 352 L N 1.269 122.529 121.223 0.062 0.000 2.857 352 L HA 0.312 4.637 4.340 -0.024 0.000 0.249 352 L C 1.411 178.515 176.870 0.389 0.000 1.172 352 L CA -0.209 54.717 54.840 0.143 0.000 0.980 352 L CB 0.378 42.456 42.059 0.033 0.000 1.299 352 L HN 0.571 nan 8.230 nan 0.000 0.535 353 G N 0.916 109.919 108.800 0.337 0.000 2.588 353 G HA2 0.336 4.282 3.960 -0.024 0.000 0.278 353 G HA3 0.336 4.282 3.960 -0.024 0.000 0.278 353 G C -2.445 172.553 174.900 0.163 0.000 1.307 353 G CA -0.701 44.507 45.100 0.180 0.000 1.016 353 G HN -0.111 nan 8.290 nan 0.000 0.503 354 P HA 0.288 nan 4.420 nan 0.000 0.277 354 P C -0.694 176.676 177.300 0.118 0.000 1.271 354 P CA -0.431 62.553 63.100 -0.193 0.000 0.795 354 P CB 1.292 32.414 31.700 -0.963 0.000 1.101 355 V N 2.337 122.398 119.914 0.246 0.000 2.370 355 V HA 0.395 4.501 4.120 -0.024 0.000 0.279 355 V C -0.259 175.950 176.094 0.191 0.000 1.029 355 V CA 0.136 62.595 62.300 0.264 0.000 0.870 355 V CB -0.357 31.694 31.823 0.381 0.000 0.984 355 V HN 0.637 nan 8.190 nan 0.000 0.451 356 Y N 1.894 122.145 120.300 -0.082 0.000 2.689 356 Y HA 0.836 5.373 4.550 -0.022 0.000 0.333 356 Y C 0.607 176.425 175.900 -0.137 0.000 1.208 356 Y CA -0.412 57.608 58.100 -0.134 0.000 1.055 356 Y CB 1.519 39.896 38.460 -0.140 0.000 1.304 356 Y HN 0.735 nan 8.280 nan 0.000 0.455 357 G N 0.687 109.477 108.800 -0.018 0.000 2.231 357 G HA2 -0.211 3.734 3.960 -0.024 0.000 0.206 357 G HA3 -0.211 3.734 3.960 -0.024 0.000 0.206 357 G C -0.821 174.008 174.900 -0.119 0.000 0.996 357 G CA -0.248 44.835 45.100 -0.029 0.000 0.645 357 G HN 0.695 nan 8.290 nan 0.000 0.498 358 N N 1.750 120.248 118.700 -0.337 0.000 2.479 358 N HA 0.353 5.079 4.740 -0.024 0.000 0.285 358 N C -0.823 174.600 175.510 -0.144 0.000 1.075 358 N CA -0.413 52.420 53.050 -0.361 0.000 0.967 358 N CB 1.546 39.536 38.487 -0.828 0.000 1.137 358 N HN 0.318 nan 8.380 nan 0.000 0.472 359 D N 0.590 120.989 120.400 -0.001 0.000 2.443 359 D HA -0.030 4.596 4.640 -0.024 0.000 0.239 359 D C 0.710 177.089 176.300 0.131 0.000 1.136 359 D CA 0.393 54.431 54.000 0.065 0.000 0.879 359 D CB 0.908 41.747 40.800 0.065 0.000 1.195 359 D HN 0.570 nan 8.370 nan 0.000 0.443 360 T N -1.004 113.621 114.554 0.118 0.000 3.105 360 T HA 0.036 4.372 4.350 -0.024 0.000 0.253 360 T C 1.130 175.836 174.700 0.011 0.000 1.047 360 T CA 0.197 62.365 62.100 0.113 0.000 0.944 360 T CB -0.155 68.802 68.868 0.148 0.000 1.016 360 T HN 0.386 nan 8.240 nan 0.000 0.544 361 T N -0.314 114.247 114.554 0.013 0.000 3.200 361 T HA 0.369 4.705 4.350 -0.024 0.000 0.284 361 T C 0.970 175.659 174.700 -0.018 0.000 1.009 361 T CA -0.529 61.566 62.100 -0.009 0.000 0.907 361 T CB -0.795 68.079 68.868 0.010 0.000 1.120 361 T HN 0.633 nan 8.240 nan 0.000 0.534 362 I N -2.470 118.085 120.570 -0.024 0.000 3.936 362 I HA 0.704 4.860 4.170 -0.024 0.000 0.330 362 I C 2.024 178.118 176.117 -0.039 0.000 1.509 362 I CA -0.760 60.536 61.300 -0.008 0.000 1.126 362 I CB -0.122 37.901 38.000 0.039 0.000 1.115 362 I HN 0.074 nan 8.210 nan 0.000 0.424 363 A N 2.346 125.104 122.820 -0.104 0.000 1.903 363 A HA -0.236 4.070 4.320 -0.024 0.000 0.219 363 A C 2.321 179.849 177.584 -0.094 0.000 1.191 363 A CA 1.961 53.911 52.037 -0.145 0.000 0.638 363 A CB -0.520 18.359 19.000 -0.202 0.000 0.823 363 A HN 0.505 nan 8.150 nan 0.000 0.451 364 K N -0.591 119.767 120.400 -0.070 0.000 2.281 364 K HA -0.128 4.178 4.320 -0.024 0.000 0.203 364 K C 1.145 177.732 176.600 -0.022 0.000 1.046 364 K CA 1.247 57.506 56.287 -0.047 0.000 0.938 364 K CB -0.027 32.452 32.500 -0.035 0.000 0.737 364 K HN 0.508 nan 8.250 nan 0.000 0.458 365 E N 0.102 120.298 120.200 -0.007 0.000 2.479 365 E HA 0.031 4.367 4.350 -0.024 0.000 0.193 365 E C 0.630 177.256 176.600 0.043 0.000 1.049 365 E CA 0.296 56.708 56.400 0.019 0.000 0.870 365 E CB 0.237 29.957 29.700 0.033 0.000 0.944 365 E HN 0.419 nan 8.360 nan 0.000 0.492 366 M N -1.738 117.885 119.600 0.038 0.000 2.393 366 M HA 0.477 4.942 4.480 -0.024 0.000 0.299 366 M C 0.595 176.919 176.300 0.040 0.000 1.103 366 M CA -0.576 54.769 55.300 0.075 0.000 0.910 366 M CB 2.366 35.051 32.600 0.141 0.000 1.659 366 M HN -0.314 nan 8.290 nan 0.000 0.445 367 S N 1.923 117.668 115.700 0.076 0.000 2.425 367 S HA 0.378 4.834 4.470 -0.024 0.000 0.225 367 S C 0.590 175.190 174.600 0.000 0.000 1.024 367 S CA 0.939 59.194 58.200 0.092 0.000 0.951 367 S CB 0.075 63.419 63.200 0.241 0.000 0.796 367 S HN 0.995 nan 8.310 nan 0.000 0.498 368 G N -0.331 108.341 108.800 -0.213 0.000 2.690 368 G HA2 0.604 4.549 3.960 -0.024 0.000 0.291 368 G HA3 0.604 4.549 3.960 -0.024 0.000 0.291 368 G C -2.067 172.698 174.900 -0.224 0.000 1.403 368 G CA -0.633 44.128 45.100 -0.566 0.000 0.864 368 G HN 0.199 nan 8.290 nan 0.000 0.480 369 F N 1.680 121.481 119.950 -0.250 0.000 2.612 369 F HA 0.563 5.075 4.527 -0.026 0.000 0.332 369 F C -0.231 175.566 175.800 -0.006 0.000 1.167 369 F CA -0.750 57.213 58.000 -0.062 0.000 0.970 369 F CB 2.028 41.028 39.000 0.000 0.000 1.234 369 F HN 0.511 nan 8.300 nan 0.000 0.453 370 V N 1.974 121.746 119.914 -0.235 0.000 2.680 370 V HA 0.769 4.875 4.120 -0.024 0.000 0.309 370 V C -0.483 175.531 176.094 -0.134 0.000 1.052 370 V CA -0.628 61.616 62.300 -0.093 0.000 0.908 370 V CB 1.336 33.105 31.823 -0.091 0.000 1.001 370 V HN 0.747 nan 8.190 nan 0.000 0.431 371 T N 2.331 116.900 114.554 0.025 0.000 2.829 371 T HA 0.408 4.744 4.350 -0.024 0.000 0.282 371 T C -0.277 174.366 174.700 -0.095 0.000 0.990 371 T CA -0.398 61.759 62.100 0.094 0.000 1.028 371 T CB 0.907 69.962 68.868 0.311 0.000 0.951 371 T HN 0.953 nan 8.240 nan 0.000 0.460 372 N N 5.909 124.514 118.700 -0.158 0.000 2.420 372 N HA 0.432 5.158 4.740 -0.024 0.000 0.249 372 N C -2.310 173.170 175.510 -0.050 0.000 1.033 372 N CA -1.894 51.065 53.050 -0.153 0.000 0.944 372 N CB 1.162 39.606 38.487 -0.072 0.000 1.113 372 N HN 0.449 nan 8.380 nan 0.000 0.502 373 P HA 0.273 nan 4.420 nan 0.000 0.301 373 P C -0.266 176.921 177.300 -0.188 0.000 1.309 373 P CA -0.510 62.590 63.100 0.001 0.000 0.782 373 P CB 1.363 33.211 31.700 0.247 0.000 1.282 374 M N 0.047 119.495 119.600 -0.255 0.000 2.227 374 M HA 0.107 4.573 4.480 -0.024 0.000 0.316 374 M C 1.820 177.622 176.300 -0.831 0.000 1.144 374 M CA 0.049 55.096 55.300 -0.423 0.000 1.121 374 M CB 0.222 32.682 32.600 -0.234 0.000 1.440 374 M HN 0.452 nan 8.290 nan 0.000 0.473 375 E N 0.083 119.699 120.200 -0.975 0.000 2.472 375 E HA -0.127 4.209 4.350 -0.024 0.000 0.200 375 E C -0.325 176.052 176.600 -0.372 0.000 1.046 375 E CA 0.840 56.662 56.400 -0.963 0.000 0.871 375 E CB -0.131 29.251 29.700 -0.529 0.000 0.806 375 E HN 0.508 nan 8.360 nan 0.000 0.533 376 H N 0.725 119.738 119.070 -0.095 0.000 2.969 376 H HA 0.308 4.849 4.556 -0.024 0.000 0.269 376 H C 0.745 175.991 175.328 -0.136 0.000 1.223 376 H CA 0.283 56.279 56.048 -0.086 0.000 1.400 376 H CB 1.299 30.964 29.762 -0.162 0.000 1.500 376 H HN 0.246 nan 8.280 nan 0.000 0.486 377 A N 3.411 126.099 122.820 -0.220 0.000 1.902 377 A HA -0.141 4.165 4.320 -0.024 0.000 0.217 377 A C 2.134 179.442 177.584 -0.460 0.000 1.181 377 A CA 1.045 52.661 52.037 -0.702 0.000 0.623 377 A CB 0.111 18.186 19.000 -1.542 0.000 0.818 377 A HN 0.504 nan 8.150 nan 0.000 0.443 378 E N 0.114 120.109 120.200 -0.342 0.000 2.072 378 E HA -0.065 4.271 4.350 -0.024 0.000 0.190 378 E C 2.334 178.791 176.600 -0.238 0.000 0.982 378 E CA 1.191 57.402 56.400 -0.315 0.000 0.803 378 E CB -0.455 29.090 29.700 -0.258 0.000 0.755 378 E HN 0.542 nan 8.360 nan 0.000 0.453 379 S N 1.138 116.739 115.700 -0.165 0.000 2.400 379 S HA -0.093 4.362 4.470 -0.024 0.000 0.232 379 S C 2.084 176.624 174.600 -0.100 0.000 1.025 379 S CA 0.882 59.003 58.200 -0.131 0.000 0.993 379 S CB -0.115 63.002 63.200 -0.138 0.000 0.808 379 S HN 0.125 nan 8.310 nan 0.000 0.478 380 S N 1.000 116.648 115.700 -0.086 0.000 2.474 380 S HA 0.026 4.481 4.470 -0.024 0.000 0.235 380 S C 1.625 176.238 174.600 0.021 0.000 0.997 380 S CA 0.620 58.806 58.200 -0.024 0.000 0.949 380 S CB -0.087 63.143 63.200 0.050 0.000 0.766 380 S HN 0.465 nan 8.310 nan 0.000 0.517 381 K N 0.810 121.153 120.400 -0.095 0.000 2.280 381 K HA 0.024 4.330 4.320 -0.024 0.000 0.202 381 K C 1.633 178.312 176.600 0.132 0.000 1.047 381 K CA 0.799 57.021 56.287 -0.109 0.000 0.942 381 K CB -0.219 31.901 32.500 -0.633 0.000 0.739 381 K HN 0.388 nan 8.250 nan 0.000 0.457 382 I N 0.685 121.296 120.570 0.068 0.000 2.202 382 I HA -0.269 3.887 4.170 -0.024 0.000 0.242 382 I C 2.432 178.725 176.117 0.294 0.000 1.091 382 I CA 1.201 62.570 61.300 0.115 0.000 1.368 382 I CB -0.278 37.750 38.000 0.047 0.000 1.058 382 I HN 0.117 nan 8.210 nan 0.000 0.410 383 A N 0.596 123.597 122.820 0.302 0.000 1.929 383 A HA -0.095 4.211 4.320 -0.024 0.000 0.216 383 A C 2.275 180.118 177.584 0.431 0.000 1.176 383 A CA 1.225 53.509 52.037 0.412 0.000 0.628 383 A CB -0.706 18.501 19.000 0.345 0.000 0.816 383 A HN 0.367 nan 8.150 nan 0.000 0.444 384 I N -2.029 118.785 120.570 0.406 0.000 2.315 384 I HA -0.234 3.922 4.170 -0.024 0.000 0.248 384 I C 2.398 178.802 176.117 0.478 0.000 1.117 384 I CA 1.494 63.060 61.300 0.444 0.000 1.404 384 I CB -0.265 38.034 38.000 0.499 0.000 1.071 384 I HN 0.566 nan 8.210 nan 0.000 0.419 385 Y N 0.877 121.414 120.300 0.395 0.000 2.293 385 Y HA -0.217 4.319 4.550 -0.025 0.000 0.291 385 Y C 2.639 178.674 175.900 0.225 0.000 1.137 385 Y CA 1.552 59.807 58.100 0.258 0.000 1.202 385 Y CB 0.063 38.705 38.460 0.304 0.000 0.990 385 Y HN 0.030 nan 8.280 nan 0.000 0.537 386 S N -0.635 115.385 115.700 0.533 0.000 2.368 386 S HA -0.158 4.298 4.470 -0.024 0.000 0.224 386 S C 2.008 176.779 174.600 0.284 0.000 1.029 386 S CA 1.262 59.747 58.200 0.474 0.000 0.988 386 S CB -0.512 63.001 63.200 0.522 0.000 0.838 386 S HN 0.320 nan 8.310 nan 0.000 0.462 387 V N 2.099 122.182 119.914 0.283 0.000 2.343 387 V HA -0.197 3.909 4.120 -0.024 0.000 0.247 387 V C 2.641 178.807 176.094 0.120 0.000 1.051 387 V CA 1.681 64.105 62.300 0.206 0.000 1.036 387 V CB -1.164 30.900 31.823 0.402 0.000 0.654 387 V HN 0.531 nan 8.190 nan 0.000 0.451 388 A N -0.831 122.056 122.820 0.112 0.000 1.902 388 A HA -0.252 4.054 4.320 -0.024 0.000 0.217 388 A C 2.555 180.134 177.584 -0.008 0.000 1.181 388 A CA 2.310 54.364 52.037 0.028 0.000 0.623 388 A CB -0.830 18.134 19.000 -0.060 0.000 0.818 388 A HN 0.475 nan 8.150 nan 0.000 0.443 389 S N -1.838 113.852 115.700 -0.017 0.000 2.353 389 S HA -0.221 4.234 4.470 -0.024 0.000 0.222 389 S C 1.925 176.565 174.600 0.066 0.000 1.035 389 S CA 1.781 60.009 58.200 0.047 0.000 1.025 389 S CB -0.576 62.735 63.200 0.185 0.000 0.902 389 S HN 0.704 nan 8.310 nan 0.000 0.440 390 Y N 1.916 122.049 120.300 -0.278 0.000 2.165 390 Y HA -0.055 4.481 4.550 -0.022 0.000 0.286 390 Y C 2.273 177.926 175.900 -0.411 0.000 1.155 390 Y CA 1.477 59.176 58.100 -0.668 0.000 1.164 390 Y CB -0.879 36.865 38.460 -1.194 0.000 0.978 390 Y HN 0.285 nan 8.280 nan 0.000 0.513 391 A N 0.027 122.606 122.820 -0.401 0.000 2.016 391 A HA -0.128 4.177 4.320 -0.024 0.000 0.217 391 A C 2.164 179.587 177.584 -0.268 0.000 1.162 391 A CA 1.032 52.809 52.037 -0.433 0.000 0.662 391 A CB -1.362 17.562 19.000 -0.127 0.000 0.812 391 A HN 0.840 nan 8.150 nan 0.000 0.450 392 W N 0.113 121.235 121.300 -0.296 0.000 2.453 392 W HA 0.070 4.715 4.660 -0.025 0.000 0.289 392 W C -0.144 176.211 176.519 -0.273 0.000 1.215 392 W CA 1.341 58.536 57.345 -0.250 0.000 1.297 392 W CB 0.152 29.480 29.460 -0.220 0.000 1.113 392 W HN 0.389 nan 8.180 nan 0.000 0.551 393 N N 0.016 118.689 118.700 -0.044 0.000 2.716 393 N HA 0.154 4.880 4.740 -0.024 0.000 0.245 393 N C -2.240 173.195 175.510 -0.126 0.000 1.495 393 N CA -1.465 51.525 53.050 -0.100 0.000 0.759 393 N CB 0.598 39.137 38.487 0.088 0.000 1.261 393 N HN -0.241 nan 8.380 nan 0.000 0.515 394 P HA -0.064 nan 4.420 nan 0.000 0.216 394 P C 1.039 178.303 177.300 -0.061 0.000 1.150 394 P CA 1.024 63.915 63.100 -0.347 0.000 0.837 394 P CB 0.257 31.604 31.700 -0.589 0.000 0.786 395 A N -0.946 121.827 122.820 -0.078 0.000 2.121 395 A HA -0.094 4.212 4.320 -0.024 0.000 0.218 395 A C 1.840 179.438 177.584 0.023 0.000 1.154 395 A CA 1.439 53.463 52.037 -0.021 0.000 0.679 395 A CB -0.703 18.269 19.000 -0.047 0.000 0.795 395 A HN 0.069 nan 8.150 nan 0.000 0.458 396 K N -1.579 118.843 120.400 0.037 0.000 2.399 396 K HA 0.212 4.517 4.320 -0.024 0.000 0.204 396 K C -0.350 176.306 176.600 0.094 0.000 1.023 396 K CA -0.405 55.912 56.287 0.050 0.000 1.127 396 K CB -0.074 32.444 32.500 0.030 0.000 0.856 396 K HN 0.442 nan 8.250 nan 0.000 0.514 397 Y N 1.891 122.204 120.300 0.021 0.000 2.632 397 Y HA 0.057 4.592 4.550 -0.024 0.000 0.329 397 Y C -0.306 175.638 175.900 0.074 0.000 1.174 397 Y CA -0.344 57.794 58.100 0.063 0.000 1.469 397 Y CB 0.360 38.899 38.460 0.132 0.000 1.242 397 Y HN 0.016 nan 8.280 nan 0.000 0.540 398 D N 4.883 124.857 120.400 -0.709 0.000 2.420 398 D HA 0.164 4.790 4.640 -0.024 0.000 0.255 398 D C 0.648 176.529 176.300 -0.698 0.000 1.185 398 D CA -0.156 53.565 54.000 -0.465 0.000 0.904 398 D CB 1.198 41.899 40.800 -0.166 0.000 1.102 398 D HN 0.771 nan 8.370 nan 0.000 0.534 399 T N 2.024 116.161 114.554 -0.694 0.000 2.565 399 T HA -0.235 4.100 4.350 -0.024 0.000 0.265 399 T C 1.473 176.044 174.700 -0.214 0.000 1.082 399 T CA 1.638 63.463 62.100 -0.459 0.000 1.173 399 T CB -0.314 68.317 68.868 -0.394 0.000 0.864 399 T HN 0.560 nan 8.240 nan 0.000 0.425 400 W N 0.826 122.091 121.300 -0.058 0.000 2.453 400 W HA 0.054 4.700 4.660 -0.023 0.000 0.289 400 W C 2.848 179.461 176.519 0.156 0.000 1.215 400 W CA 0.160 57.539 57.345 0.056 0.000 1.297 400 W CB -0.328 29.119 29.460 -0.021 0.000 1.113 400 W HN 0.181 nan 8.180 nan 0.000 0.551 401 Q N 0.046 120.009 119.800 0.271 0.000 2.167 401 Q HA -0.123 4.203 4.340 -0.024 0.000 0.202 401 Q C 1.846 177.967 176.000 0.203 0.000 0.970 401 Q CA 2.183 58.105 55.803 0.198 0.000 0.855 401 Q CB -0.587 28.214 28.738 0.105 0.000 0.911 401 Q HN 0.092 nan 8.270 nan 0.000 0.438 402 T N -0.933 113.731 114.554 0.183 0.000 2.942 402 T HA -0.084 4.252 4.350 -0.024 0.000 0.265 402 T C 0.962 175.871 174.700 0.349 0.000 1.062 402 T CA 0.784 63.047 62.100 0.273 0.000 1.139 402 T CB -0.448 68.571 68.868 0.253 0.000 0.883 402 T HN 0.523 nan 8.240 nan 0.000 0.468 403 W N 2.586 123.960 121.300 0.123 0.000 2.355 403 W HA -0.081 4.565 4.660 -0.022 0.000 0.309 403 W C 1.970 178.542 176.519 0.088 0.000 1.206 403 W CA 1.074 58.482 57.345 0.105 0.000 1.284 403 W CB -0.071 29.415 29.460 0.043 0.000 1.145 403 W HN 0.092 nan 8.180 nan 0.000 0.502 404 K N -0.313 120.211 120.400 0.208 0.000 2.148 404 K HA -0.160 4.146 4.320 -0.024 0.000 0.204 404 K C 1.519 178.061 176.600 -0.098 0.000 1.050 404 K CA 1.588 57.859 56.287 -0.027 0.000 0.942 404 K CB -0.378 32.214 32.500 0.153 0.000 0.724 404 K HN 0.085 nan 8.250 nan 0.000 0.446 405 D N 0.863 121.263 120.400 0.000 0.000 2.144 405 D HA -0.090 4.536 4.640 -0.024 0.000 0.200 405 D C 1.864 177.960 176.300 -0.340 0.000 0.978 405 D CA 1.124 55.105 54.000 -0.031 0.000 0.833 405 D CB -0.161 40.753 40.800 0.189 0.000 0.961 405 D HN 0.170 nan 8.370 nan 0.000 0.470 406 A N 0.765 123.278 122.820 -0.512 0.000 1.902 406 A HA -0.139 4.166 4.320 -0.024 0.000 0.217 406 A C 2.356 179.631 177.584 -0.516 0.000 1.181 406 A CA 0.926 52.409 52.037 -0.923 0.000 0.623 406 A CB -0.709 18.008 19.000 -0.471 0.000 0.818 406 A HN 0.191 nan 8.150 nan 0.000 0.443 407 I N -1.127 119.183 120.570 -0.432 0.000 2.252 407 I HA -0.216 3.940 4.170 -0.024 0.000 0.245 407 I C 2.683 178.639 176.117 -0.268 0.000 1.102 407 I CA 1.640 62.713 61.300 -0.379 0.000 1.385 407 I CB -0.247 37.429 38.000 -0.539 0.000 1.064 407 I HN 0.385 nan 8.210 nan 0.000 0.414 408 R N 0.439 120.798 120.500 -0.234 0.000 2.148 408 R HA -0.121 4.205 4.340 -0.024 0.000 0.227 408 R C 2.039 178.261 176.300 -0.130 0.000 1.103 408 R CA 1.659 57.669 56.100 -0.151 0.000 0.983 408 R CB -0.133 30.104 30.300 -0.104 0.000 0.874 408 R HN 0.211 nan 8.270 nan 0.000 0.451 409 T N 0.515 114.966 114.554 -0.172 0.000 2.851 409 T HA 0.029 4.365 4.350 -0.024 0.000 0.262 409 T C 1.705 176.363 174.700 -0.071 0.000 1.043 409 T CA 1.236 63.272 62.100 -0.106 0.000 1.140 409 T CB -0.012 68.766 68.868 -0.149 0.000 0.872 409 T HN 0.156 nan 8.240 nan 0.000 0.446 410 I N -0.061 120.434 120.570 -0.125 0.000 2.353 410 I HA 0.043 4.199 4.170 -0.024 0.000 0.248 410 I C 0.595 176.638 176.117 -0.123 0.000 1.119 410 I CA 0.888 62.114 61.300 -0.124 0.000 1.417 410 I CB 0.271 38.163 38.000 -0.181 0.000 1.078 410 I HN 0.094 nan 8.210 nan 0.000 0.421 411 L N 1.255 122.401 121.223 -0.128 0.000 2.511 411 L HA 0.323 4.649 4.340 -0.024 0.000 0.252 411 L C -1.887 174.923 176.870 -0.100 0.000 1.542 411 L CA -1.124 53.648 54.840 -0.114 0.000 0.822 411 L CB 0.770 42.752 42.059 -0.128 0.000 1.050 411 L HN -0.207 nan 8.230 nan 0.000 0.516 412 P HA -0.149 nan 4.420 nan 0.000 0.218 412 P C 1.180 178.444 177.300 -0.061 0.000 1.148 412 P CA 1.444 64.503 63.100 -0.069 0.000 0.822 412 P CB 0.204 31.871 31.700 -0.055 0.000 0.784 413 S N -1.209 114.454 115.700 -0.061 0.000 2.562 413 S HA 0.285 4.741 4.470 -0.024 0.000 0.221 413 S C 1.397 175.965 174.600 -0.053 0.000 0.975 413 S CA 0.437 58.606 58.200 -0.052 0.000 0.918 413 S CB -0.392 62.778 63.200 -0.050 0.000 0.772 413 S HN 0.164 nan 8.310 nan 0.000 0.531 414 A N -0.007 122.774 122.820 -0.065 0.000 3.106 414 A HA 0.851 5.157 4.320 -0.024 0.000 0.227 414 A C 1.196 178.737 177.584 -0.072 0.000 0.920 414 A CA 0.063 52.062 52.037 -0.063 0.000 1.088 414 A CB -0.350 18.607 19.000 -0.072 0.000 1.233 414 A HN 0.438 nan 8.150 nan 0.000 0.503 415 A N 0.408 123.184 122.820 -0.074 0.000 1.898 415 A HA -0.109 4.197 4.320 -0.024 0.000 0.216 415 A C 1.687 179.226 177.584 -0.075 0.000 1.181 415 A CA 1.804 53.783 52.037 -0.096 0.000 0.620 415 A CB -0.324 18.616 19.000 -0.100 0.000 0.819 415 A HN 0.626 nan 8.150 nan 0.000 0.442 416 E N -0.410 119.768 120.200 -0.036 0.000 2.153 416 E HA -0.209 4.126 4.350 -0.024 0.000 0.194 416 E C 1.951 178.563 176.600 0.019 0.000 0.988 416 E CA 1.392 57.792 56.400 -0.000 0.000 0.811 416 E CB -0.131 29.583 29.700 0.023 0.000 0.746 416 E HN 0.686 nan 8.360 nan 0.000 0.466 417 E N 0.631 120.832 120.200 0.001 0.000 2.072 417 E HA -0.151 4.185 4.350 -0.024 0.000 0.191 417 E C 1.842 178.454 176.600 0.019 0.000 0.985 417 E CA 0.441 56.852 56.400 0.019 0.000 0.801 417 E CB -0.090 29.600 29.700 -0.017 0.000 0.750 417 E HN 0.067 nan 8.360 nan 0.000 0.452 418 L N 1.165 122.367 121.223 -0.035 0.000 2.141 418 L HA -0.123 4.203 4.340 -0.024 0.000 0.209 418 L C 1.875 178.743 176.870 -0.002 0.000 1.094 418 L CA 1.754 56.578 54.840 -0.027 0.000 0.763 418 L CB -0.245 41.750 42.059 -0.106 0.000 0.908 418 L HN 0.104 nan 8.230 nan 0.000 0.437 419 E N -1.353 118.813 120.200 -0.057 0.000 2.031 419 E HA -0.298 4.037 4.350 -0.024 0.000 0.193 419 E C 2.362 179.073 176.600 0.186 0.000 0.994 419 E CA 1.643 58.024 56.400 -0.032 0.000 0.800 419 E CB -0.363 29.322 29.700 -0.025 0.000 0.752 419 E HN 0.699 nan 8.360 nan 0.000 0.447 420 C N 0.316 119.725 119.300 0.182 0.000 2.413 420 C HA -0.199 4.247 4.460 -0.024 0.000 0.276 420 C C 2.512 177.694 174.990 0.320 0.000 1.236 420 C CA 1.046 60.225 59.018 0.269 0.000 1.735 420 C CB -1.261 26.658 27.740 0.300 0.000 2.031 420 C HN 0.537 nan 8.230 nan 0.000 0.474 421 F N 2.118 122.058 119.950 -0.016 0.000 2.102 421 F HA 0.041 4.555 4.527 -0.022 0.000 0.298 421 F C 2.298 178.027 175.800 -0.119 0.000 1.105 421 F CA 1.972 59.759 58.000 -0.354 0.000 1.239 421 F CB -0.739 37.944 39.000 -0.529 0.000 0.991 421 F HN 0.267 nan 8.300 nan 0.000 0.474 422 A N 0.270 123.103 122.820 0.021 0.000 1.902 422 A HA -0.217 4.089 4.320 -0.024 0.000 0.217 422 A C 2.192 179.875 177.584 0.164 0.000 1.181 422 A CA 1.771 53.844 52.037 0.060 0.000 0.623 422 A CB -0.990 18.170 19.000 0.267 0.000 0.818 422 A HN 0.530 nan 8.150 nan 0.000 0.443 423 M N -0.345 119.390 119.600 0.225 0.000 2.192 423 M HA -0.204 4.262 4.480 -0.024 0.000 0.259 423 M C 1.093 177.246 176.300 -0.245 0.000 1.071 423 M CA 1.818 57.085 55.300 -0.056 0.000 1.082 423 M CB -0.538 31.919 32.600 -0.239 0.000 1.373 423 M HN 0.518 nan 8.290 nan 0.000 0.408 424 H N -1.008 118.137 119.070 0.125 0.000 2.542 424 H HA 0.397 4.939 4.556 -0.024 0.000 0.283 424 H C -0.271 175.066 175.328 0.014 0.000 1.059 424 H CA -0.016 56.107 56.048 0.124 0.000 1.162 424 H CB -0.163 29.772 29.762 0.289 0.000 1.539 424 H HN 0.416 nan 8.280 nan 0.000 0.543 425 N N 0.891 119.564 118.700 -0.045 0.000 2.791 425 N HA 0.097 4.823 4.740 -0.024 0.000 0.265 425 N C 0.004 175.500 175.510 -0.024 0.000 1.580 425 N CA 0.138 53.112 53.050 -0.126 0.000 0.809 425 N CB 1.440 39.624 38.487 -0.504 0.000 1.178 425 N HN 0.154 nan 8.380 nan 0.000 0.499 426 S N -1.840 113.905 115.700 0.074 0.000 2.692 426 S HA 0.065 4.521 4.470 -0.024 0.000 0.269 426 S C 0.241 174.930 174.600 0.149 0.000 1.080 426 S CA -0.246 58.027 58.200 0.121 0.000 1.058 426 S CB 0.922 64.184 63.200 0.103 0.000 0.982 426 S HN 0.216 nan 8.310 nan 0.000 0.534 427 D N 1.077 121.562 120.400 0.143 0.000 2.339 427 D HA 0.425 5.051 4.640 -0.024 0.000 0.245 427 D C 0.623 176.984 176.300 0.101 0.000 1.115 427 D CA -0.309 53.762 54.000 0.119 0.000 0.917 427 D CB 0.934 41.804 40.800 0.116 0.000 1.192 427 D HN -0.004 nan 8.370 nan 0.000 0.428 428 L N 1.628 122.847 121.223 -0.006 0.000 2.477 428 L HA 0.294 4.620 4.340 -0.024 0.000 0.220 428 L C 1.452 178.018 176.870 -0.506 0.000 1.106 428 L CA 0.855 55.574 54.840 -0.201 0.000 0.851 428 L CB -0.776 41.271 42.059 -0.019 0.000 0.994 428 L HN 0.762 nan 8.230 nan 0.000 0.462 429 G N -0.339 108.347 108.800 -0.189 0.000 2.855 429 G HA2 -0.197 3.749 3.960 -0.024 0.000 0.352 429 G HA3 -0.197 3.749 3.960 -0.024 0.000 0.352 429 G C -2.606 172.275 174.900 -0.031 0.000 1.415 429 G CA -0.899 44.159 45.100 -0.070 0.000 0.871 429 G HN 0.042 nan 8.290 nan 0.000 0.543 430 P HA 0.349 nan 4.420 nan 0.000 0.268 430 P C -0.034 177.307 177.300 0.069 0.000 1.205 430 P CA 0.144 63.276 63.100 0.054 0.000 0.771 430 P CB 0.663 32.399 31.700 0.060 0.000 0.858 431 N N -0.973 117.787 118.700 0.100 0.000 2.927 431 N HA 0.387 5.113 4.740 -0.024 0.000 0.248 431 N C 0.967 176.531 175.510 0.090 0.000 1.443 431 N CA -1.004 52.133 53.050 0.144 0.000 0.870 431 N CB -0.093 38.564 38.487 0.284 0.000 1.444 431 N HN 0.199 nan 8.380 nan 0.000 0.519 432 G N -1.121 107.688 108.800 0.016 0.000 2.462 432 G HA2 -0.246 3.699 3.960 -0.024 0.000 0.220 432 G HA3 -0.246 3.699 3.960 -0.024 0.000 0.220 432 G C 0.527 175.273 174.900 -0.257 0.000 1.121 432 G CA 0.759 45.767 45.100 -0.154 0.000 0.758 432 G HN 0.718 nan 8.290 nan 0.000 0.559 433 H N 0.177 119.213 119.070 -0.055 0.000 2.551 433 H HA 0.136 4.669 4.556 -0.038 0.000 0.266 433 H C 2.320 177.653 175.328 0.009 0.000 0.977 433 H CA 0.586 56.566 56.048 -0.113 0.000 1.163 433 H CB 0.163 29.725 29.762 -0.332 0.000 1.381 433 H HN 0.433 nan 8.280 nan 0.000 0.581 434 G N 0.946 109.833 108.800 0.146 0.000 2.155 434 G HA2 -0.332 3.614 3.960 -0.024 0.000 0.257 434 G HA3 -0.332 3.614 3.960 -0.024 0.000 0.257 434 G C -0.124 174.881 174.900 0.176 0.000 0.983 434 G CA 0.431 45.605 45.100 0.123 0.000 0.676 434 G HN 0.507 nan 8.290 nan 0.000 0.528 435 Y N 2.055 122.414 120.300 0.098 0.000 2.327 435 Y HA 0.695 5.221 4.550 -0.040 0.000 0.336 435 Y C 0.584 176.537 175.900 0.088 0.000 1.035 435 Y CA -1.015 57.135 58.100 0.083 0.000 1.165 435 Y CB 0.597 39.116 38.460 0.098 0.000 1.181 435 Y HN 0.179 nan 8.280 nan 0.000 0.494 436 R N 4.840 125.074 120.500 -0.443 0.000 2.888 436 R HA 0.615 4.941 4.340 -0.024 0.000 0.266 436 R C -0.893 175.166 176.300 -0.401 0.000 1.020 436 R CA -1.147 54.792 56.100 -0.269 0.000 0.963 436 R CB 1.978 32.213 30.300 -0.107 0.000 1.197 436 R HN 0.676 nan 8.270 nan 0.000 0.481 437 R N 0.579 120.988 120.500 -0.152 0.000 2.837 437 R HA 0.354 4.680 4.340 -0.024 0.000 0.271 437 R C -0.145 176.186 176.300 0.052 0.000 0.993 437 R CA -1.019 55.048 56.100 -0.056 0.000 0.931 437 R CB 1.452 31.750 30.300 -0.003 0.000 1.206 437 R HN 0.484 nan 8.270 nan 0.000 0.474 438 E N 1.745 122.018 120.200 0.122 0.000 2.409 438 E HA 0.123 4.458 4.350 -0.024 0.000 0.257 438 E C -0.452 176.196 176.600 0.080 0.000 1.150 438 E CA 0.250 56.697 56.400 0.079 0.000 0.942 438 E CB 0.844 30.568 29.700 0.041 0.000 0.979 438 E HN 0.481 nan 8.360 nan 0.000 0.447 439 E N -0.907 119.343 120.200 0.084 0.000 2.380 439 E HA 0.139 4.474 4.350 -0.024 0.000 0.281 439 E C -1.175 175.500 176.600 0.125 0.000 0.999 439 E CA -0.281 56.181 56.400 0.103 0.000 0.800 439 E CB 0.791 30.570 29.700 0.131 0.000 1.228 439 E HN 0.367 nan 8.360 nan 0.000 0.436 440 S N 2.279 118.070 115.700 0.151 0.000 3.587 440 S HA -0.233 4.223 4.470 -0.024 0.000 0.337 440 S C 0.934 175.607 174.600 0.122 0.000 1.119 440 S CA 1.241 59.588 58.200 0.245 0.000 0.976 440 S CB -1.157 62.250 63.200 0.344 0.000 0.922 440 S HN 0.679 nan 8.310 nan 0.000 0.503 441 M N 0.910 120.535 119.600 0.043 0.000 2.229 441 M HA -0.148 4.318 4.480 -0.024 0.000 0.264 441 M C 2.306 178.589 176.300 -0.028 0.000 1.063 441 M CA 1.961 57.261 55.300 -0.001 0.000 1.114 441 M CB -0.421 32.158 32.600 -0.036 0.000 1.387 441 M HN 0.585 nan 8.290 nan 0.000 0.420 442 D N 1.437 121.811 120.400 -0.043 0.000 2.116 442 D HA -0.213 4.412 4.640 -0.024 0.000 0.193 442 D C 1.355 177.654 176.300 -0.001 0.000 0.998 442 D CA 1.744 55.718 54.000 -0.044 0.000 0.836 442 D CB -0.694 40.088 40.800 -0.030 0.000 0.951 442 D HN 0.608 nan 8.370 nan 0.000 0.449 443 I N -3.356 117.240 120.570 0.043 0.000 4.018 443 I HA 0.177 4.333 4.170 -0.024 0.000 0.337 443 I C 2.114 178.242 176.117 0.018 0.000 1.327 443 I CA -0.435 60.876 61.300 0.018 0.000 1.100 443 I CB 0.267 38.271 38.000 0.006 0.000 1.025 443 I HN -0.230 nan 8.210 nan 0.000 0.396 444 Q N 2.203 122.023 119.800 0.033 0.000 2.045 444 Q HA -0.153 4.173 4.340 -0.024 0.000 0.206 444 Q C -0.317 175.706 176.000 0.038 0.000 0.991 444 Q CA 2.645 58.472 55.803 0.040 0.000 0.851 444 Q CB -1.235 27.527 28.738 0.041 0.000 0.911 444 Q HN 0.386 nan 8.270 nan 0.000 0.418 445 P HA -0.111 nan 4.420 nan 0.000 0.215 445 P C 0.910 178.242 177.300 0.054 0.000 1.153 445 P CA 2.115 65.237 63.100 0.037 0.000 0.853 445 P CB -0.337 31.375 31.700 0.021 0.000 0.788 446 A N 0.055 122.898 122.820 0.038 0.000 1.902 446 A HA -0.139 4.167 4.320 -0.024 0.000 0.217 446 A C 2.336 179.969 177.584 0.081 0.000 1.181 446 A CA 2.169 54.236 52.037 0.050 0.000 0.623 446 A CB -1.651 17.347 19.000 -0.003 0.000 0.818 446 A HN 0.186 nan 8.150 nan 0.000 0.443 447 A N -0.365 122.484 122.820 0.048 0.000 1.908 447 A HA -0.235 4.071 4.320 -0.024 0.000 0.218 447 A C 2.078 179.764 177.584 0.172 0.000 1.181 447 A CA 1.964 54.049 52.037 0.080 0.000 0.627 447 A CB -0.516 18.513 19.000 0.048 0.000 0.818 447 A HN 0.699 nan 8.150 nan 0.000 0.445 448 E N -0.831 119.447 120.200 0.131 0.000 2.158 448 E HA -0.102 4.234 4.350 -0.024 0.000 0.191 448 E C 2.264 178.948 176.600 0.140 0.000 0.982 448 E CA 0.359 56.836 56.400 0.127 0.000 0.823 448 E CB -0.063 29.691 29.700 0.090 0.000 0.766 448 E HN 0.558 nan 8.360 nan 0.000 0.468 449 R N -0.285 120.304 120.500 0.149 0.000 2.073 449 R HA -0.100 4.226 4.340 -0.024 0.000 0.229 449 R C 2.356 178.780 176.300 0.206 0.000 1.120 449 R CA 1.352 57.545 56.100 0.156 0.000 0.967 449 R CB -0.419 29.968 30.300 0.145 0.000 0.862 449 R HN 0.245 nan 8.270 nan 0.000 0.436 450 F N 1.313 121.330 119.950 0.111 0.000 2.134 450 F HA -0.206 4.307 4.527 -0.025 0.000 0.299 450 F C 1.956 177.866 175.800 0.183 0.000 1.097 450 F CA 1.187 59.264 58.000 0.129 0.000 1.264 450 F CB -0.234 38.766 39.000 0.000 0.000 1.001 450 F HN -0.069 nan 8.300 nan 0.000 0.479 451 L N 1.133 122.450 121.223 0.157 0.000 2.109 451 L HA -0.100 4.226 4.340 -0.024 0.000 0.207 451 L C 2.490 179.399 176.870 0.066 0.000 1.086 451 L CA 2.044 56.938 54.840 0.089 0.000 0.760 451 L CB -1.082 41.109 42.059 0.220 0.000 0.910 451 L HN 0.284 nan 8.230 nan 0.000 0.437 452 K N -0.624 119.826 120.400 0.083 0.000 2.026 452 K HA -0.146 4.160 4.320 -0.024 0.000 0.208 452 K C 1.981 178.620 176.600 0.066 0.000 1.048 452 K CA 1.425 57.756 56.287 0.072 0.000 0.929 452 K CB -0.264 32.280 32.500 0.074 0.000 0.713 452 K HN 0.329 nan 8.250 nan 0.000 0.439 453 A N 0.928 123.795 122.820 0.078 0.000 1.858 453 A HA -0.165 4.140 4.320 -0.024 0.000 0.216 453 A C 2.072 179.724 177.584 0.115 0.000 1.190 453 A CA 1.516 53.612 52.037 0.099 0.000 0.617 453 A CB -1.023 18.068 19.000 0.151 0.000 0.827 453 A HN 0.530 nan 8.150 nan 0.000 0.443 454 F N 0.866 120.753 119.950 -0.105 0.000 2.095 454 F HA -0.182 4.330 4.527 -0.024 0.000 0.298 454 F C 2.185 178.048 175.800 0.106 0.000 1.104 454 F CA 2.169 60.129 58.000 -0.067 0.000 1.232 454 F CB -0.222 38.461 39.000 -0.528 0.000 0.987 454 F HN 0.123 nan 8.300 nan 0.000 0.475 455 K N 0.052 120.440 120.400 -0.020 0.000 2.218 455 K HA -0.210 4.096 4.320 -0.024 0.000 0.205 455 K C 0.945 177.558 176.600 0.021 0.000 1.046 455 K CA 1.733 57.986 56.287 -0.058 0.000 0.933 455 K CB -0.394 32.112 32.500 0.009 0.000 0.728 455 K HN 0.588 nan 8.250 nan 0.000 0.454 456 E N -0.786 119.435 120.200 0.035 0.000 2.815 456 E HA 0.181 4.517 4.350 -0.024 0.000 0.211 456 E C 0.473 177.075 176.600 0.004 0.000 1.004 456 E CA 0.098 56.521 56.400 0.038 0.000 1.173 456 E CB 0.444 30.160 29.700 0.026 0.000 1.163 456 E HN 0.197 nan 8.360 nan 0.000 0.449 457 G N 2.101 110.891 108.800 -0.017 0.000 2.200 457 G HA2 -0.417 3.528 3.960 -0.024 0.000 0.268 457 G HA3 -0.417 3.528 3.960 -0.024 0.000 0.268 457 G C 0.301 175.141 174.900 -0.099 0.000 0.986 457 G CA 1.252 46.249 45.100 -0.172 0.000 0.677 457 G HN 0.466 nan 8.290 nan 0.000 0.532 458 K N 0.918 121.304 120.400 -0.024 0.000 2.201 458 K HA 0.457 4.763 4.320 -0.024 0.000 0.278 458 K C 0.555 177.171 176.600 0.026 0.000 1.027 458 K CA -0.522 55.761 56.287 -0.006 0.000 0.909 458 K CB 0.190 32.697 32.500 0.011 0.000 1.062 458 K HN 0.292 nan 8.250 nan 0.000 0.465 459 N N 3.535 122.218 118.700 -0.028 0.000 2.217 459 N HA -0.077 4.649 4.740 -0.024 0.000 0.268 459 N C -0.642 174.846 175.510 -0.036 0.000 1.290 459 N CA 0.389 53.376 53.050 -0.105 0.000 0.831 459 N CB -0.233 38.173 38.487 -0.134 0.000 1.057 459 N HN 0.536 nan 8.380 nan 0.000 0.481 460 Y N -1.030 119.345 120.300 0.125 0.000 2.340 460 Y HA 0.405 4.941 4.550 -0.023 0.000 0.327 460 Y C 0.389 176.386 175.900 0.160 0.000 1.321 460 Y CA -1.511 56.678 58.100 0.150 0.000 1.433 460 Y CB 0.518 39.098 38.460 0.201 0.000 1.373 460 Y HN 0.362 nan 8.280 nan 0.000 0.538 461 D N 1.308 121.966 120.400 0.429 0.000 2.277 461 D HA 0.025 4.650 4.640 -0.024 0.000 0.249 461 D C 0.888 177.436 176.300 0.414 0.000 1.134 461 D CA -0.206 53.971 54.000 0.295 0.000 0.863 461 D CB 1.309 42.247 40.800 0.229 0.000 1.143 461 D HN 0.769 nan 8.370 nan 0.000 0.458 462 K N 3.441 123.993 120.400 0.252 0.000 2.089 462 K HA -0.246 4.060 4.320 -0.024 0.000 0.210 462 K C 1.392 178.155 176.600 0.272 0.000 1.048 462 K CA 1.538 57.978 56.287 0.256 0.000 0.926 462 K CB -0.106 32.462 32.500 0.112 0.000 0.714 462 K HN 0.457 nan 8.250 nan 0.000 0.448 463 A N 1.287 124.218 122.820 0.185 0.000 1.969 463 A HA -0.151 4.155 4.320 -0.024 0.000 0.218 463 A C 1.652 179.306 177.584 0.117 0.000 1.169 463 A CA 1.806 53.917 52.037 0.123 0.000 0.635 463 A CB -0.306 18.739 19.000 0.075 0.000 0.810 463 A HN 0.410 nan 8.150 nan 0.000 0.445 464 D N -1.247 119.259 120.400 0.177 0.000 2.137 464 D HA -0.064 4.562 4.640 -0.024 0.000 0.202 464 D C 1.598 177.924 176.300 0.043 0.000 0.970 464 D CA 0.896 54.971 54.000 0.126 0.000 0.837 464 D CB -0.419 40.514 40.800 0.222 0.000 0.981 464 D HN 0.480 nan 8.370 nan 0.000 0.475 465 F N 2.013 121.973 119.950 0.017 0.000 2.102 465 F HA -0.174 4.339 4.527 -0.023 0.000 0.298 465 F C 2.155 177.876 175.800 -0.133 0.000 1.105 465 F CA 1.577 59.490 58.000 -0.144 0.000 1.239 465 F CB 0.036 39.080 39.000 0.074 0.000 0.991 465 F HN -0.123 nan 8.300 nan 0.000 0.474 466 E N -0.584 119.730 120.200 0.191 0.000 2.110 466 E HA -0.193 4.142 4.350 -0.024 0.000 0.193 466 E C 2.094 178.664 176.600 -0.050 0.000 0.988 466 E CA 1.827 58.277 56.400 0.083 0.000 0.804 466 E CB -0.361 29.418 29.700 0.132 0.000 0.745 466 E HN 0.387 nan 8.360 nan 0.000 0.458 467 T N 1.369 115.874 114.554 -0.081 0.000 2.746 467 T HA -0.134 4.202 4.350 -0.024 0.000 0.267 467 T C 1.895 176.459 174.700 -0.226 0.000 1.039 467 T CA 0.866 62.904 62.100 -0.102 0.000 1.142 467 T CB -0.176 68.634 68.868 -0.096 0.000 0.866 467 T HN 0.092 nan 8.240 nan 0.000 0.444 468 L N 0.548 121.505 121.223 -0.444 0.000 2.017 468 L HA -0.155 4.171 4.340 -0.024 0.000 0.208 468 L C 2.899 179.149 176.870 -1.033 0.000 1.073 468 L CA 1.465 55.817 54.840 -0.814 0.000 0.745 468 L CB -0.613 40.905 42.059 -0.902 0.000 0.894 468 L HN 0.292 nan 8.230 nan 0.000 0.432 469 Q N -0.541 118.845 119.800 -0.691 0.000 2.045 469 Q HA -0.309 4.017 4.340 -0.024 0.000 0.206 469 Q C 2.233 178.070 176.000 -0.273 0.000 0.991 469 Q CA 2.453 58.005 55.803 -0.417 0.000 0.851 469 Q CB -0.389 28.200 28.738 -0.247 0.000 0.911 469 Q HN 0.470 nan 8.270 nan 0.000 0.418 470 Y N 0.655 120.788 120.300 -0.280 0.000 2.128 470 Y HA -0.277 4.258 4.550 -0.024 0.000 0.284 470 Y C 2.231 178.017 175.900 -0.190 0.000 1.154 470 Y CA 2.218 60.214 58.100 -0.172 0.000 1.149 470 Y CB -0.639 37.745 38.460 -0.125 0.000 0.976 470 Y HN 0.111 nan 8.280 nan 0.000 0.505 471 T N 1.134 115.491 114.554 -0.328 0.000 2.684 471 T HA -0.205 4.130 4.350 -0.024 0.000 0.267 471 T C 1.525 176.027 174.700 -0.331 0.000 1.036 471 T CA 1.907 63.785 62.100 -0.369 0.000 1.148 471 T CB -0.669 67.961 68.868 -0.396 0.000 0.863 471 T HN 0.279 nan 8.240 nan 0.000 0.436 472 F N 1.407 121.194 119.950 -0.272 0.000 2.134 472 F HA 0.025 4.537 4.527 -0.025 0.000 0.299 472 F C 2.524 178.172 175.800 -0.253 0.000 1.097 472 F CA 0.354 58.184 58.000 -0.283 0.000 1.264 472 F CB -1.055 37.783 39.000 -0.270 0.000 1.001 472 F HN 0.246 nan 8.300 nan 0.000 0.479 473 E N -0.084 120.068 120.200 -0.080 0.000 2.077 473 E HA -0.255 4.081 4.350 -0.024 0.000 0.193 473 E C 2.408 178.913 176.600 -0.158 0.000 0.989 473 E CA 1.012 57.345 56.400 -0.112 0.000 0.800 473 E CB 0.029 29.656 29.700 -0.122 0.000 0.746 473 E HN -0.028 nan 8.360 nan 0.000 0.452 474 R N 0.291 120.617 120.500 -0.289 0.000 2.115 474 R HA 0.001 4.326 4.340 -0.024 0.000 0.226 474 R C 2.130 178.407 176.300 -0.037 0.000 1.100 474 R CA 1.308 57.268 56.100 -0.234 0.000 0.980 474 R CB -0.323 29.707 30.300 -0.450 0.000 0.875 474 R HN 0.269 nan 8.270 nan 0.000 0.445 475 M N -0.095 119.484 119.600 -0.035 0.000 2.159 475 M HA -0.142 4.324 4.480 -0.024 0.000 0.263 475 M C 1.942 178.281 176.300 0.065 0.000 1.063 475 M CA 1.683 57.000 55.300 0.029 0.000 1.110 475 M CB -0.184 32.141 32.600 -0.460 0.000 1.374 475 M HN -0.016 nan 8.290 nan 0.000 0.411 476 K N 0.405 120.790 120.400 -0.025 0.000 2.057 476 K HA -0.128 4.178 4.320 -0.024 0.000 0.206 476 K C 1.819 178.439 176.600 0.034 0.000 1.050 476 K CA 1.307 57.593 56.287 -0.002 0.000 0.935 476 K CB -0.132 32.347 32.500 -0.034 0.000 0.715 476 K HN 0.439 nan 8.250 nan 0.000 0.439 477 E N 0.364 120.574 120.200 0.018 0.000 2.085 477 E HA -0.148 4.187 4.350 -0.024 0.000 0.194 477 E C 2.091 178.715 176.600 0.040 0.000 0.994 477 E CA 1.246 57.655 56.400 0.016 0.000 0.801 477 E CB 0.031 29.727 29.700 -0.005 0.000 0.743 477 E HN 0.125 nan 8.360 nan 0.000 0.453 478 S N 0.471 116.230 115.700 0.099 0.000 2.357 478 S HA -0.081 4.375 4.470 -0.024 0.000 0.221 478 S C 2.135 176.773 174.600 0.062 0.000 1.031 478 S CA 0.716 58.980 58.200 0.106 0.000 0.982 478 S CB -0.216 63.114 63.200 0.217 0.000 0.853 478 S HN 0.388 nan 8.310 nan 0.000 0.458 479 A N 2.402 125.325 122.820 0.172 0.000 1.896 479 A HA -0.262 4.044 4.320 -0.024 0.000 0.220 479 A C 1.826 179.384 177.584 -0.043 0.000 1.206 479 A CA 2.191 54.275 52.037 0.078 0.000 0.647 479 A CB -0.965 18.166 19.000 0.218 0.000 0.828 479 A HN 0.393 nan 8.150 nan 0.000 0.455 480 D N -0.595 119.801 120.400 -0.007 0.000 2.178 480 D HA -0.049 4.576 4.640 -0.024 0.000 0.202 480 D C 1.881 178.150 176.300 -0.050 0.000 0.974 480 D CA 1.029 55.011 54.000 -0.030 0.000 0.841 480 D CB -0.263 40.533 40.800 -0.007 0.000 0.953 480 D HN 0.541 nan 8.370 nan 0.000 0.478 481 I N 0.556 121.099 120.570 -0.045 0.000 2.202 481 I HA -0.210 3.946 4.170 -0.024 0.000 0.242 481 I C 2.461 178.522 176.117 -0.093 0.000 1.091 481 I CA 0.544 61.810 61.300 -0.056 0.000 1.368 481 I CB -0.068 37.908 38.000 -0.040 0.000 1.058 481 I HN -0.043 nan 8.210 nan 0.000 0.410 482 L N 0.081 121.224 121.223 -0.132 0.000 2.013 482 L HA -0.269 4.057 4.340 -0.024 0.000 0.212 482 L C 2.543 179.299 176.870 -0.190 0.000 1.073 482 L CA 1.567 56.288 54.840 -0.198 0.000 0.753 482 L CB -0.572 41.286 42.059 -0.335 0.000 0.890 482 L HN 0.291 nan 8.230 nan 0.000 0.432 483 L N -1.155 119.954 121.223 -0.189 0.000 2.131 483 L HA -0.211 4.115 4.340 -0.024 0.000 0.210 483 L C 2.194 178.995 176.870 -0.115 0.000 1.092 483 L CA 0.907 55.638 54.840 -0.182 0.000 0.759 483 L CB -0.168 41.776 42.059 -0.191 0.000 0.903 483 L HN 0.381 nan 8.230 nan 0.000 0.435 484 M N -1.431 118.115 119.600 -0.090 0.000 2.428 484 M HA 0.080 4.546 4.480 -0.024 0.000 0.239 484 M C 0.574 176.836 176.300 -0.063 0.000 1.121 484 M CA 0.105 55.368 55.300 -0.062 0.000 1.019 484 M CB -0.860 31.713 32.600 -0.045 0.000 1.485 484 M HN 0.130 nan 8.290 nan 0.000 0.484 485 N N 1.858 120.510 118.700 -0.081 0.000 2.483 485 N HA 0.009 4.735 4.740 -0.024 0.000 0.264 485 N C 0.360 175.827 175.510 -0.072 0.000 1.197 485 N CA 0.806 53.810 53.050 -0.078 0.000 0.927 485 N CB 1.146 39.576 38.487 -0.095 0.000 1.065 485 N HN 0.215 nan 8.380 nan 0.000 0.461 486 T N -0.448 114.070 114.554 -0.060 0.000 3.132 486 T HA 0.121 4.456 4.350 -0.024 0.000 0.274 486 T C 1.069 175.735 174.700 -0.056 0.000 1.011 486 T CA -0.391 61.676 62.100 -0.055 0.000 0.899 486 T CB 0.219 69.061 68.868 -0.043 0.000 1.089 486 T HN 0.621 nan 8.240 nan 0.000 0.543 487 E N 1.803 121.965 120.200 -0.063 0.000 2.112 487 E HA -0.028 4.308 4.350 -0.024 0.000 0.190 487 E C 0.547 177.104 176.600 -0.072 0.000 0.979 487 E CA 0.513 56.876 56.400 -0.062 0.000 0.814 487 E CB 0.209 29.871 29.700 -0.064 0.000 0.762 487 E HN 0.352 nan 8.360 nan 0.000 0.460 488 N N 0.235 118.883 118.700 -0.085 0.000 2.762 488 N HA 0.110 4.836 4.740 -0.024 0.000 0.252 488 N C -0.418 175.033 175.510 -0.098 0.000 1.269 488 N CA -0.107 52.883 53.050 -0.098 0.000 0.799 488 N CB 0.732 39.148 38.487 -0.118 0.000 1.173 488 N HN -0.020 nan 8.380 nan 0.000 0.516 489 K N 0.861 121.212 120.400 -0.082 0.000 2.063 489 K HA -0.068 4.238 4.320 -0.024 0.000 0.208 489 K C -0.985 175.570 176.600 -0.075 0.000 1.048 489 K CA 1.569 57.813 56.287 -0.072 0.000 0.928 489 K CB -0.347 32.120 32.500 -0.055 0.000 0.713 489 K HN 0.365 nan 8.250 nan 0.000 0.442 490 P HA -0.197 nan 4.420 nan 0.000 0.215 490 P C 1.309 178.548 177.300 -0.101 0.000 1.153 490 P CA 0.949 63.995 63.100 -0.090 0.000 0.853 490 P CB 0.077 31.705 31.700 -0.119 0.000 0.788 491 L N -0.923 120.225 121.223 -0.127 0.000 2.017 491 L HA -0.158 4.168 4.340 -0.024 0.000 0.208 491 L C 2.048 178.843 176.870 -0.124 0.000 1.073 491 L CA 2.038 56.795 54.840 -0.138 0.000 0.745 491 L CB -1.219 40.747 42.059 -0.156 0.000 0.894 491 L HN -0.159 nan 8.230 nan 0.000 0.432 492 I N -0.797 119.700 120.570 -0.121 0.000 2.226 492 I HA -0.229 3.927 4.170 -0.024 0.000 0.245 492 I C 2.625 178.690 176.117 -0.086 0.000 1.100 492 I CA 1.249 62.473 61.300 -0.126 0.000 1.374 492 I CB -1.477 36.451 38.000 -0.120 0.000 1.057 492 I HN 0.135 nan 8.210 nan 0.000 0.413 493 V N 1.048 120.929 119.914 -0.055 0.000 2.287 493 V HA -0.286 3.820 4.120 -0.024 0.000 0.248 493 V C 2.493 178.598 176.094 0.017 0.000 1.053 493 V CA 1.838 64.131 62.300 -0.012 0.000 1.027 493 V CB -0.735 31.088 31.823 -0.000 0.000 0.646 493 V HN 0.437 nan 8.190 nan 0.000 0.447 494 E N 0.153 120.350 120.200 -0.006 0.000 2.085 494 E HA -0.206 4.130 4.350 -0.024 0.000 0.194 494 E C 1.993 178.589 176.600 -0.007 0.000 0.994 494 E CA 1.925 58.326 56.400 0.002 0.000 0.801 494 E CB -0.197 29.469 29.700 -0.056 0.000 0.743 494 E HN 0.835 nan 8.360 nan 0.000 0.453 495 I N -2.428 118.121 120.570 -0.035 0.000 3.860 495 I HA 0.112 4.268 4.170 -0.024 0.000 0.319 495 I C 1.778 177.987 176.117 0.153 0.000 1.279 495 I CA 0.124 61.445 61.300 0.034 0.000 1.220 495 I CB 0.106 38.051 38.000 -0.093 0.000 1.027 495 I HN -0.165 nan 8.210 nan 0.000 0.428 496 T N 2.898 117.484 114.554 0.053 0.000 2.653 496 T HA -0.099 4.237 4.350 -0.024 0.000 0.268 496 T C -0.333 174.403 174.700 0.061 0.000 1.035 496 T CA 2.444 64.528 62.100 -0.026 0.000 1.154 496 T CB -1.138 67.717 68.868 -0.021 0.000 0.862 496 T HN 0.343 nan 8.240 nan 0.000 0.441 497 P HA -0.095 nan 4.420 nan 0.000 0.215 497 P C 1.310 178.612 177.300 0.003 0.000 1.153 497 P CA 1.030 64.133 63.100 0.005 0.000 0.853 497 P CB -0.167 31.352 31.700 -0.303 0.000 0.788 498 W N -0.801 120.542 121.300 0.071 0.000 2.402 498 W HA -0.075 4.571 4.660 -0.024 0.000 0.286 498 W C 1.981 178.634 176.519 0.223 0.000 1.221 498 W CA 0.706 58.144 57.345 0.155 0.000 1.257 498 W CB -0.915 28.669 29.460 0.208 0.000 1.120 498 W HN -0.189 nan 8.180 nan 0.000 0.551 499 V N -0.119 119.936 119.914 0.235 0.000 2.261 499 V HA -0.327 3.778 4.120 -0.024 0.000 0.246 499 V C 2.306 178.462 176.094 0.104 0.000 1.047 499 V CA 1.884 64.171 62.300 -0.022 0.000 1.015 499 V CB -1.180 30.402 31.823 -0.403 0.000 0.642 499 V HN 0.137 nan 8.190 nan 0.000 0.446 500 H N -0.239 118.880 119.070 0.082 0.000 2.353 500 H HA -0.242 4.300 4.556 -0.024 0.000 0.298 500 H C 2.406 177.777 175.328 0.072 0.000 1.103 500 H CA 2.404 58.484 56.048 0.053 0.000 1.293 500 H CB -0.239 29.529 29.762 0.009 0.000 1.372 500 H HN 0.433 nan 8.280 nan 0.000 0.501 501 Q N 0.100 120.027 119.800 0.212 0.000 2.124 501 Q HA -0.125 4.201 4.340 -0.024 0.000 0.202 501 Q C 2.220 178.334 176.000 0.190 0.000 0.977 501 Q CA 1.268 57.149 55.803 0.130 0.000 0.850 501 Q CB -0.476 28.293 28.738 0.053 0.000 0.901 501 Q HN 0.392 nan 8.270 nan 0.000 0.429 502 F N 0.559 120.594 119.950 0.142 0.000 2.186 502 F HA -0.098 4.414 4.527 -0.025 0.000 0.299 502 F C 2.036 177.876 175.800 0.067 0.000 1.090 502 F CA 1.691 59.786 58.000 0.157 0.000 1.307 502 F CB -0.064 39.164 39.000 0.380 0.000 1.019 502 F HN 0.027 nan 8.300 nan 0.000 0.489 503 K N 0.529 121.054 120.400 0.208 0.000 2.025 503 K HA -0.144 4.161 4.320 -0.024 0.000 0.207 503 K C 2.108 178.655 176.600 -0.087 0.000 1.049 503 K CA 1.715 58.020 56.287 0.029 0.000 0.933 503 K CB -0.386 32.165 32.500 0.085 0.000 0.714 503 K HN 0.387 nan 8.250 nan 0.000 0.438 504 L N 0.583 121.775 121.223 -0.052 0.000 2.079 504 L HA -0.202 4.124 4.340 -0.024 0.000 0.210 504 L C 2.354 179.082 176.870 -0.237 0.000 1.081 504 L CA 1.561 56.320 54.840 -0.136 0.000 0.752 504 L CB -0.563 41.430 42.059 -0.110 0.000 0.896 504 L HN 0.351 nan 8.230 nan 0.000 0.433 505 T N -0.308 114.108 114.554 -0.230 0.000 2.708 505 T HA -0.173 4.163 4.350 -0.024 0.000 0.266 505 T C 2.002 176.418 174.700 -0.474 0.000 1.037 505 T CA 1.327 63.238 62.100 -0.316 0.000 1.146 505 T CB -0.218 68.507 68.868 -0.239 0.000 0.865 505 T HN 0.465 nan 8.240 nan 0.000 0.435 506 A N 1.671 124.212 122.820 -0.465 0.000 1.908 506 A HA -0.192 4.114 4.320 -0.024 0.000 0.218 506 A C 2.195 179.465 177.584 -0.523 0.000 1.181 506 A CA 1.832 53.569 52.037 -0.501 0.000 0.627 506 A CB -0.566 18.229 19.000 -0.341 0.000 0.818 506 A HN 0.605 nan 8.150 nan 0.000 0.445 507 E N -1.122 118.850 120.200 -0.380 0.000 2.072 507 E HA -0.175 4.161 4.350 -0.024 0.000 0.191 507 E C 2.057 178.385 176.600 -0.453 0.000 0.985 507 E CA 1.206 57.402 56.400 -0.341 0.000 0.801 507 E CB -0.276 29.266 29.700 -0.264 0.000 0.750 507 E HN 0.717 nan 8.360 nan 0.000 0.452 508 M N 0.703 120.006 119.600 -0.494 0.000 2.149 508 M HA -0.131 4.335 4.480 -0.024 0.000 0.261 508 M C 2.128 178.079 176.300 -0.582 0.000 1.064 508 M CA 1.904 56.889 55.300 -0.524 0.000 1.102 508 M CB -0.160 32.147 32.600 -0.490 0.000 1.369 508 M HN 0.157 nan 8.290 nan 0.000 0.408 509 G N -0.377 107.902 108.800 -0.868 0.000 2.402 509 G HA2 -0.188 3.757 3.960 -0.024 0.000 0.216 509 G HA3 -0.188 3.757 3.960 -0.024 0.000 0.216 509 G C 1.261 175.702 174.900 -0.765 0.000 1.162 509 G CA 0.749 45.055 45.100 -1.323 0.000 0.777 509 G HN 0.549 nan 8.290 nan 0.000 0.539 510 E N 0.314 120.187 120.200 -0.545 0.000 2.058 510 E HA -0.134 4.201 4.350 -0.024 0.000 0.194 510 E C 2.497 179.022 176.600 -0.126 0.000 0.997 510 E CA 1.072 57.375 56.400 -0.161 0.000 0.801 510 E CB -0.020 29.610 29.700 -0.116 0.000 0.746 510 E HN 0.369 nan 8.360 nan 0.000 0.450 511 E N 0.352 120.423 120.200 -0.214 0.000 2.106 511 E HA -0.112 4.223 4.350 -0.024 0.000 0.192 511 E C 2.337 178.873 176.600 -0.107 0.000 0.984 511 E CA 0.576 56.879 56.400 -0.160 0.000 0.806 511 E CB -0.145 29.390 29.700 -0.275 0.000 0.750 511 E HN 0.131 nan 8.360 nan 0.000 0.458 512 V N 1.825 121.657 119.914 -0.136 0.000 2.407 512 V HA -0.211 3.895 4.120 -0.024 0.000 0.248 512 V C 2.489 178.606 176.094 0.038 0.000 1.055 512 V CA 1.198 63.486 62.300 -0.020 0.000 1.049 512 V CB -0.480 31.331 31.823 -0.019 0.000 0.662 512 V HN 0.222 nan 8.190 nan 0.000 0.455 513 L N -0.575 120.648 121.223 -0.001 0.000 2.141 513 L HA -0.169 4.157 4.340 -0.024 0.000 0.209 513 L C 2.533 179.551 176.870 0.247 0.000 1.094 513 L CA 1.543 56.418 54.840 0.059 0.000 0.763 513 L CB -0.548 41.424 42.059 -0.145 0.000 0.908 513 L HN 0.328 nan 8.230 nan 0.000 0.437 514 K N -0.308 120.206 120.400 0.190 0.000 2.148 514 K HA -0.104 4.202 4.320 -0.024 0.000 0.204 514 K C 2.117 178.909 176.600 0.321 0.000 1.050 514 K CA 1.129 57.589 56.287 0.289 0.000 0.942 514 K CB -0.037 32.627 32.500 0.273 0.000 0.724 514 K HN 0.245 nan 8.250 nan 0.000 0.446 515 M N 0.228 119.943 119.600 0.191 0.000 2.213 515 M HA -0.160 4.306 4.480 -0.024 0.000 0.263 515 M C 2.010 178.588 176.300 0.463 0.000 1.062 515 M CA 1.199 56.631 55.300 0.220 0.000 1.105 515 M CB -0.087 32.485 32.600 -0.046 0.000 1.385 515 M HN -0.072 nan 8.290 nan 0.000 0.417 516 V N -0.063 120.080 119.914 0.382 0.000 2.427 516 V HA -0.223 3.883 4.120 -0.024 0.000 0.248 516 V C 2.027 178.376 176.094 0.425 0.000 1.051 516 V CA 1.774 64.321 62.300 0.413 0.000 1.048 516 V CB -0.679 31.289 31.823 0.242 0.000 0.666 516 V HN 0.465 nan 8.190 nan 0.000 0.456 517 E N 0.278 120.700 120.200 0.371 0.000 2.150 517 E HA 0.008 4.344 4.350 -0.024 0.000 0.193 517 E C 1.550 178.320 176.600 0.282 0.000 0.985 517 E CA 0.514 57.072 56.400 0.262 0.000 0.814 517 E CB -0.267 29.569 29.700 0.227 0.000 0.752 517 E HN 0.657 nan 8.360 nan 0.000 0.466 518 G N 1.905 110.945 108.800 0.400 0.000 2.396 518 G HA2 -0.360 3.586 3.960 -0.024 0.000 0.288 518 G HA3 -0.360 3.586 3.960 -0.024 0.000 0.288 518 G C 0.416 175.520 174.900 0.340 0.000 0.926 518 G CA 0.951 46.341 45.100 0.484 0.000 1.211 518 G HN 0.247 nan 8.290 nan 0.000 0.496 519 R N 0.466 121.090 120.500 0.207 0.000 2.143 519 R HA -0.164 4.162 4.340 -0.024 0.000 0.239 519 R C 1.449 177.843 176.300 0.157 0.000 1.126 519 R CA 2.292 58.439 56.100 0.079 0.000 0.927 519 R CB -0.153 30.062 30.300 -0.143 0.000 0.860 519 R HN 0.864 nan 8.270 nan 0.000 0.433 520 N N -2.152 116.687 118.700 0.230 0.000 2.732 520 N HA 0.010 4.735 4.740 -0.024 0.000 0.259 520 N C -0.132 175.556 175.510 0.298 0.000 1.402 520 N CA -0.647 52.538 53.050 0.226 0.000 0.829 520 N CB 1.071 39.651 38.487 0.155 0.000 1.495 520 N HN 0.068 nan 8.380 nan 0.000 0.511 521 E N 0.026 120.348 120.200 0.204 0.000 2.110 521 E HA -0.221 4.115 4.350 -0.024 0.000 0.193 521 E C 1.129 177.837 176.600 0.180 0.000 0.988 521 E CA 1.677 58.150 56.400 0.122 0.000 0.804 521 E CB -0.128 29.384 29.700 -0.314 0.000 0.745 521 E HN 0.546 nan 8.360 nan 0.000 0.458 522 S N -0.669 115.119 115.700 0.147 0.000 2.355 522 S HA -0.225 4.231 4.470 -0.024 0.000 0.222 522 S C 1.961 176.674 174.600 0.190 0.000 1.031 522 S CA 1.148 59.428 58.200 0.134 0.000 0.993 522 S CB -0.654 62.610 63.200 0.107 0.000 0.859 522 S HN 0.589 nan 8.310 nan 0.000 0.453 523 Y N 1.024 121.396 120.300 0.120 0.000 2.165 523 Y HA -0.141 4.395 4.550 -0.024 0.000 0.286 523 Y C 1.958 177.940 175.900 0.138 0.000 1.155 523 Y CA 1.985 60.156 58.100 0.117 0.000 1.164 523 Y CB -0.805 37.736 38.460 0.135 0.000 0.978 523 Y HN 0.442 nan 8.280 nan 0.000 0.513 524 F N -0.061 119.980 119.950 0.151 0.000 2.134 524 F HA -0.246 4.267 4.527 -0.024 0.000 0.299 524 F C 1.871 177.600 175.800 -0.117 0.000 1.097 524 F CA 1.673 59.693 58.000 0.033 0.000 1.264 524 F CB -0.368 38.680 39.000 0.080 0.000 1.001 524 F HN 0.011 nan 8.300 nan 0.000 0.479 525 L N -0.341 120.910 121.223 0.045 0.000 2.141 525 L HA -0.152 4.174 4.340 -0.024 0.000 0.209 525 L C 2.571 179.419 176.870 -0.037 0.000 1.094 525 L CA 0.998 55.817 54.840 -0.035 0.000 0.763 525 L CB -0.635 41.420 42.059 -0.005 0.000 0.908 525 L HN 0.072 nan 8.230 nan 0.000 0.437 526 R N 0.118 120.559 120.500 -0.099 0.000 2.070 526 R HA -0.129 4.197 4.340 -0.024 0.000 0.233 526 R C 2.415 178.615 176.300 -0.168 0.000 1.137 526 R CA 1.148 57.164 56.100 -0.140 0.000 0.945 526 R CB -0.131 30.046 30.300 -0.206 0.000 0.845 526 R HN 0.214 nan 8.270 nan 0.000 0.430 527 K N 0.151 120.371 120.400 -0.300 0.000 2.032 527 K HA -0.228 4.078 4.320 -0.024 0.000 0.209 527 K C 2.028 178.526 176.600 -0.170 0.000 1.048 527 K CA 1.555 57.687 56.287 -0.258 0.000 0.927 527 K CB -0.808 31.468 32.500 -0.372 0.000 0.712 527 K HN 0.286 nan 8.250 nan 0.000 0.441 528 Y N 2.515 122.605 120.300 -0.350 0.000 2.097 528 Y HA -0.278 4.258 4.550 -0.024 0.000 0.282 528 Y C 1.847 177.707 175.900 -0.066 0.000 1.152 528 Y CA 2.038 60.016 58.100 -0.202 0.000 1.136 528 Y CB -0.625 37.647 38.460 -0.313 0.000 0.975 528 Y HN 0.209 nan 8.280 nan 0.000 0.498 529 N N -1.399 117.327 118.700 0.044 0.000 2.205 529 N HA -0.246 4.480 4.740 -0.024 0.000 0.186 529 N C 1.873 177.341 175.510 -0.069 0.000 1.015 529 N CA 1.099 54.132 53.050 -0.028 0.000 0.862 529 N CB -0.388 38.125 38.487 0.042 0.000 0.986 529 N HN 0.551 nan 8.380 nan 0.000 0.429 530 H N 0.217 119.175 119.070 -0.188 0.000 2.357 530 H HA -0.036 4.506 4.556 -0.023 0.000 0.301 530 H C 1.891 177.064 175.328 -0.258 0.000 1.082 530 H CA 0.884 56.812 56.048 -0.200 0.000 1.342 530 H CB 0.226 29.875 29.762 -0.190 0.000 1.389 530 H HN -0.002 nan 8.280 nan 0.000 0.511 531 V N 1.593 121.322 119.914 -0.309 0.000 2.282 531 V HA -0.285 3.820 4.120 -0.024 0.000 0.249 531 V C 2.491 178.288 176.094 -0.494 0.000 1.057 531 V CA 1.759 63.771 62.300 -0.481 0.000 1.032 531 V CB -0.421 31.084 31.823 -0.529 0.000 0.645 531 V HN 0.370 nan 8.190 nan 0.000 0.447 532 K N 0.350 120.483 120.400 -0.445 0.000 2.026 532 K HA -0.092 4.214 4.320 -0.024 0.000 0.208 532 K C 2.317 178.764 176.600 -0.255 0.000 1.048 532 K CA 1.725 57.792 56.287 -0.366 0.000 0.929 532 K CB -0.947 31.376 32.500 -0.296 0.000 0.713 532 K HN 0.496 nan 8.250 nan 0.000 0.439 533 A N 1.140 123.850 122.820 -0.182 0.000 1.902 533 A HA -0.114 4.192 4.320 -0.024 0.000 0.217 533 A C 2.358 179.841 177.584 -0.169 0.000 1.181 533 A CA 1.277 53.242 52.037 -0.120 0.000 0.623 533 A CB -0.626 18.350 19.000 -0.041 0.000 0.818 533 A HN 0.205 nan 8.150 nan 0.000 0.443 534 L N -0.956 120.124 121.223 -0.239 0.000 2.141 534 L HA -0.190 4.136 4.340 -0.024 0.000 0.209 534 L C 2.750 179.408 176.870 -0.353 0.000 1.094 534 L CA 1.440 56.106 54.840 -0.291 0.000 0.763 534 L CB -0.387 41.440 42.059 -0.387 0.000 0.908 534 L HN 0.435 nan 8.230 nan 0.000 0.437 535 Q N 0.311 119.849 119.800 -0.436 0.000 2.119 535 Q HA -0.250 4.076 4.340 -0.024 0.000 0.201 535 Q C 2.139 177.750 176.000 -0.648 0.000 0.972 535 Q CA 1.658 57.101 55.803 -0.600 0.000 0.847 535 Q CB -0.167 28.203 28.738 -0.614 0.000 0.903 535 Q HN 0.351 nan 8.270 nan 0.000 0.433 536 Q N -0.047 119.539 119.800 -0.356 0.000 2.061 536 Q HA -0.192 4.133 4.340 -0.024 0.000 0.204 536 Q C 2.001 177.962 176.000 -0.066 0.000 0.984 536 Q CA 2.264 57.984 55.803 -0.139 0.000 0.846 536 Q CB -0.056 28.647 28.738 -0.057 0.000 0.902 536 Q HN 0.601 nan 8.270 nan 0.000 0.421 537 Q N -0.846 118.886 119.800 -0.113 0.000 2.167 537 Q HA -0.132 4.194 4.340 -0.024 0.000 0.202 537 Q C 2.073 178.064 176.000 -0.015 0.000 0.970 537 Q CA 1.334 57.108 55.803 -0.048 0.000 0.855 537 Q CB -0.177 28.501 28.738 -0.100 0.000 0.911 537 Q HN 0.492 nan 8.270 nan 0.000 0.438 538 M N -0.318 119.188 119.600 -0.156 0.000 2.159 538 M HA -0.135 4.331 4.480 -0.024 0.000 0.263 538 M C 1.549 177.832 176.300 -0.029 0.000 1.063 538 M CA 1.348 56.552 55.300 -0.160 0.000 1.110 538 M CB -0.235 32.178 32.600 -0.312 0.000 1.374 538 M HN 0.126 nan 8.290 nan 0.000 0.411 539 F N -0.723 119.211 119.950 -0.026 0.000 2.206 539 F HA -0.157 4.356 4.527 -0.025 0.000 0.298 539 F C 2.367 178.158 175.800 -0.016 0.000 1.090 539 F CA 0.646 58.630 58.000 -0.028 0.000 1.323 539 F CB -1.350 37.636 39.000 -0.022 0.000 1.028 539 F HN 0.103 nan 8.300 nan 0.000 0.492 540 Y N 0.768 121.135 120.300 0.111 0.000 2.097 540 Y HA -0.263 4.273 4.550 -0.023 0.000 0.282 540 Y C 2.360 178.251 175.900 -0.016 0.000 1.152 540 Y CA 1.795 59.910 58.100 0.025 0.000 1.136 540 Y CB -0.650 37.800 38.460 -0.017 0.000 0.975 540 Y HN 0.003 nan 8.280 nan 0.000 0.498 541 I N 0.087 120.674 120.570 0.030 0.000 2.286 541 I HA -0.281 3.874 4.170 -0.024 0.000 0.248 541 I C 1.894 177.910 176.117 -0.168 0.000 1.115 541 I CA 1.987 63.233 61.300 -0.091 0.000 1.392 541 I CB -0.427 37.553 38.000 -0.032 0.000 1.065 541 I HN 0.282 nan 8.210 nan 0.000 0.418 542 D N -0.036 120.312 120.400 -0.088 0.000 2.317 542 D HA -0.138 4.488 4.640 -0.024 0.000 0.211 542 D C 2.050 178.290 176.300 -0.101 0.000 0.966 542 D CA 0.803 54.755 54.000 -0.079 0.000 0.876 542 D CB 0.272 41.092 40.800 0.034 0.000 0.927 542 D HN 0.275 nan 8.370 nan 0.000 0.519 543 Q N -1.152 118.561 119.800 -0.146 0.000 2.396 543 Q HA 0.074 4.400 4.340 -0.024 0.000 0.209 543 Q C 1.567 177.428 176.000 -0.232 0.000 0.906 543 Q CA 1.052 56.754 55.803 -0.169 0.000 0.927 543 Q CB 0.818 29.457 28.738 -0.165 0.000 1.069 543 Q HN 0.426 nan 8.270 nan 0.000 0.523 544 T N -3.556 110.798 114.554 -0.333 0.000 2.964 544 T HA 0.219 4.554 4.350 -0.024 0.000 0.249 544 T C 1.107 175.674 174.700 -0.221 0.000 1.000 544 T CA -0.197 61.703 62.100 -0.332 0.000 0.992 544 T CB 0.395 68.922 68.868 -0.569 0.000 1.087 544 T HN -0.134 nan 8.240 nan 0.000 0.489 545 S N 2.453 118.022 115.700 -0.218 0.000 2.617 545 S HA 0.513 4.969 4.470 -0.024 0.000 0.283 545 S C 0.242 174.743 174.600 -0.165 0.000 1.189 545 S CA -0.408 57.684 58.200 -0.182 0.000 1.036 545 S CB 0.774 63.835 63.200 -0.232 0.000 1.014 545 S HN 0.582 nan 8.310 nan 0.000 0.522 546 N N 1.883 120.518 118.700 -0.108 0.000 2.725 546 N HA -0.163 4.563 4.740 -0.024 0.000 0.251 546 N C -1.018 174.491 175.510 -0.002 0.000 1.031 546 N CA 0.428 53.461 53.050 -0.030 0.000 0.720 546 N CB -0.758 37.660 38.487 -0.116 0.000 0.930 546 N HN 0.452 nan 8.380 nan 0.000 0.543 547 Q N 0.987 120.779 119.800 -0.014 0.000 2.361 547 Q HA 0.267 4.592 4.340 -0.024 0.000 0.250 547 Q C 0.181 176.184 176.000 0.006 0.000 1.023 547 Q CA -0.152 55.638 55.803 -0.021 0.000 0.915 547 Q CB 0.419 29.127 28.738 -0.049 0.000 1.238 547 Q HN 0.755 nan 8.270 nan 0.000 0.451 548 N N 0.754 119.464 118.700 0.016 0.000 2.405 548 N HA 0.491 5.217 4.740 -0.024 0.000 0.285 548 N C -2.433 173.012 175.510 -0.108 0.000 1.262 548 N CA -1.617 51.440 53.050 0.013 0.000 0.773 548 N CB 1.199 39.766 38.487 0.135 0.000 1.490 548 N HN -0.098 nan 8.380 nan 0.000 0.486 549 P HA -0.051 nan 4.420 nan 0.000 0.225 549 P C -0.107 176.853 177.300 -0.566 0.000 1.148 549 P CA 1.333 64.080 63.100 -0.588 0.000 0.779 549 P CB -0.054 31.055 31.700 -0.985 0.000 0.780 550 Y N -1.390 118.936 120.300 0.043 0.000 2.447 550 Y HA 0.243 4.780 4.550 -0.022 0.000 0.286 550 Y C 0.832 176.770 175.900 0.064 0.000 1.153 550 Y CA 0.145 58.274 58.100 0.049 0.000 1.241 550 Y CB -0.574 37.920 38.460 0.058 0.000 1.284 550 Y HN -0.234 nan 8.280 nan 0.000 0.520 551 Q N 1.523 121.475 119.800 0.253 0.000 2.965 551 Q HA 0.304 4.630 4.340 -0.024 0.000 0.288 551 Q C -2.850 173.238 176.000 0.148 0.000 0.974 551 Q CA -2.196 53.717 55.803 0.182 0.000 0.849 551 Q CB 1.000 29.861 28.738 0.205 0.000 1.280 551 Q HN 0.087 nan 8.270 nan 0.000 0.441 552 P HA 0.324 nan 4.420 nan 0.000 0.268 552 P C 0.397 177.715 177.300 0.030 0.000 1.205 552 P CA 0.832 63.957 63.100 0.043 0.000 0.771 552 P CB 1.281 32.976 31.700 -0.009 0.000 0.858 553 G N 0.656 109.450 108.800 -0.010 0.000 2.362 553 G HA2 0.091 4.037 3.960 -0.024 0.000 0.517 553 G HA3 0.091 4.037 3.960 -0.024 0.000 0.517 553 G C -1.737 173.065 174.900 -0.163 0.000 1.256 553 G CA -0.491 44.563 45.100 -0.078 0.000 1.027 553 G HN 0.474 nan 8.290 nan 0.000 0.491 554 V N 1.581 121.357 119.914 -0.230 0.000 2.498 554 V HA 0.537 4.643 4.120 -0.024 0.000 0.283 554 V C -0.600 175.378 176.094 -0.193 0.000 1.015 554 V CA -1.092 60.949 62.300 -0.432 0.000 0.867 554 V CB 1.465 32.840 31.823 -0.747 0.000 1.025 554 V HN 0.717 nan 8.190 nan 0.000 0.441 555 K N 1.945 122.298 120.400 -0.078 0.000 2.156 555 K HA 0.858 5.164 4.320 -0.024 0.000 0.254 555 K C -0.280 176.322 176.600 0.004 0.000 0.950 555 K CA -0.516 55.706 56.287 -0.108 0.000 0.849 555 K CB 2.499 34.798 32.500 -0.334 0.000 1.100 555 K HN 0.642 nan 8.250 nan 0.000 0.434 556 T N -0.994 113.590 114.554 0.050 0.000 2.853 556 T HA 0.458 4.793 4.350 -0.024 0.000 0.311 556 T C -1.045 173.739 174.700 0.140 0.000 1.307 556 T CA 0.213 62.413 62.100 0.166 0.000 1.019 556 T CB 0.897 69.957 68.868 0.319 0.000 1.264 556 T HN 0.665 nan 8.240 nan 0.000 0.497 557 A N 1.562 124.496 122.820 0.189 0.000 2.665 557 A HA -0.170 4.136 4.320 -0.024 0.000 0.301 557 A C 1.250 178.903 177.584 0.116 0.000 1.509 557 A CA 2.137 54.276 52.037 0.171 0.000 0.789 557 A CB -2.552 16.515 19.000 0.111 0.000 1.024 557 A HN 1.526 nan 8.150 nan 0.000 0.460 558 T N -3.303 111.334 114.554 0.138 0.000 3.057 558 T HA 0.128 4.464 4.350 -0.024 0.000 0.254 558 T C 1.572 176.352 174.700 0.135 0.000 1.094 558 T CA 0.952 63.134 62.100 0.136 0.000 1.088 558 T CB 0.043 69.042 68.868 0.219 0.000 0.934 558 T HN 0.651 nan 8.240 nan 0.000 0.497 559 R N 0.424 121.007 120.500 0.139 0.000 2.080 559 R HA 0.139 4.465 4.340 -0.024 0.000 0.222 559 R C 1.623 177.983 176.300 0.099 0.000 1.107 559 R CA 1.065 57.236 56.100 0.118 0.000 0.980 559 R CB 0.102 30.472 30.300 0.117 0.000 0.879 559 R HN 0.345 nan 8.270 nan 0.000 0.439 560 V N -0.530 119.444 119.914 0.100 0.000 3.058 560 V HA 0.045 4.151 4.120 -0.024 0.000 0.233 560 V C 1.961 178.095 176.094 0.067 0.000 1.255 560 V CA 0.293 62.644 62.300 0.085 0.000 1.267 560 V CB 0.088 31.966 31.823 0.091 0.000 1.049 560 V HN 0.160 nan 8.190 nan 0.000 0.486 561 I N 0.442 121.044 120.570 0.053 0.000 2.162 561 I HA -0.158 3.998 4.170 -0.024 0.000 0.238 561 I C 2.552 178.675 176.117 0.009 0.000 1.076 561 I CA 1.489 62.803 61.300 0.024 0.000 1.353 561 I CB -0.229 37.751 38.000 -0.033 0.000 1.063 561 I HN 0.229 nan 8.210 nan 0.000 0.408 562 K N 1.337 121.737 120.400 0.000 0.000 2.063 562 K HA -0.132 4.173 4.320 -0.024 0.000 0.208 562 K C -0.793 175.809 176.600 0.003 0.000 1.048 562 K CA 1.767 58.037 56.287 -0.028 0.000 0.928 562 K CB -1.435 31.053 32.500 -0.020 0.000 0.713 562 K HN 0.146 nan 8.250 nan 0.000 0.442 563 P HA -0.114 nan 4.420 nan 0.000 0.218 563 P C 1.359 178.704 177.300 0.075 0.000 1.149 563 P CA 0.822 63.958 63.100 0.060 0.000 0.817 563 P CB -0.033 31.711 31.700 0.073 0.000 0.785 564 L N -0.678 120.591 121.223 0.077 0.000 2.012 564 L HA -0.156 4.170 4.340 -0.024 0.000 0.210 564 L C 2.286 179.216 176.870 0.100 0.000 1.073 564 L CA 1.870 56.774 54.840 0.107 0.000 0.748 564 L CB -1.054 41.064 42.059 0.098 0.000 0.891 564 L HN -0.179 nan 8.230 nan 0.000 0.431 565 I N -0.296 120.296 120.570 0.037 0.000 2.142 565 I HA -0.283 3.873 4.170 -0.024 0.000 0.240 565 I C 2.118 178.259 176.117 0.041 0.000 1.078 565 I CA 1.434 62.723 61.300 -0.017 0.000 1.343 565 I CB -0.672 37.231 38.000 -0.162 0.000 1.046 565 I HN 0.302 nan 8.210 nan 0.000 0.405 566 D N 0.910 121.325 120.400 0.026 0.000 2.104 566 D HA -0.172 4.453 4.640 -0.024 0.000 0.194 566 D C 2.337 178.742 176.300 0.175 0.000 0.994 566 D CA 1.336 55.383 54.000 0.079 0.000 0.830 566 D CB -0.321 40.510 40.800 0.050 0.000 0.959 566 D HN 0.317 nan 8.370 nan 0.000 0.452 567 R N 0.008 120.597 120.500 0.147 0.000 2.115 567 R HA -0.017 4.309 4.340 -0.024 0.000 0.230 567 R C 2.235 178.656 176.300 0.202 0.000 1.111 567 R CA 1.171 57.365 56.100 0.157 0.000 0.976 567 R CB -0.544 29.837 30.300 0.136 0.000 0.870 567 R HN 0.161 nan 8.270 nan 0.000 0.445 568 T N 1.190 115.888 114.554 0.241 0.000 2.821 568 T HA -0.125 4.210 4.350 -0.024 0.000 0.267 568 T C 1.350 176.231 174.700 0.302 0.000 1.046 568 T CA 1.050 63.332 62.100 0.304 0.000 1.139 568 T CB -0.258 68.769 68.868 0.265 0.000 0.871 568 T HN 0.166 nan 8.240 nan 0.000 0.454 569 F N 2.334 122.346 119.950 0.105 0.000 2.102 569 F HA 0.032 4.545 4.527 -0.024 0.000 0.298 569 F C 2.459 178.334 175.800 0.126 0.000 1.105 569 F CA 1.031 59.083 58.000 0.086 0.000 1.239 569 F CB -0.722 38.277 39.000 -0.002 0.000 0.991 569 F HN 0.134 nan 8.300 nan 0.000 0.474 570 A N -0.453 122.455 122.820 0.146 0.000 1.883 570 A HA -0.194 4.112 4.320 -0.024 0.000 0.217 570 A C 2.195 179.737 177.584 -0.069 0.000 1.186 570 A CA 2.409 54.457 52.037 0.018 0.000 0.624 570 A CB -1.489 17.569 19.000 0.095 0.000 0.822 570 A HN 0.452 nan 8.150 nan 0.000 0.444 571 T N -0.938 113.590 114.554 -0.043 0.000 2.788 571 T HA -0.107 4.229 4.350 -0.024 0.000 0.268 571 T C 1.813 176.299 174.700 -0.357 0.000 1.044 571 T CA 1.427 63.358 62.100 -0.282 0.000 1.139 571 T CB -0.376 68.341 68.868 -0.252 0.000 0.867 571 T HN 0.186 nan 8.240 nan 0.000 0.454 572 V N 1.097 121.055 119.914 0.073 0.000 2.548 572 V HA -0.086 4.020 4.120 -0.024 0.000 0.249 572 V C 2.365 178.629 176.094 0.285 0.000 1.055 572 V CA 1.176 63.665 62.300 0.316 0.000 1.065 572 V CB -0.295 31.857 31.823 0.547 0.000 0.681 572 V HN 0.321 nan 8.190 nan 0.000 0.462 573 V N 0.482 120.447 119.914 0.084 0.000 2.270 573 V HA -0.246 3.860 4.120 -0.024 0.000 0.245 573 V C 2.442 178.621 176.094 0.142 0.000 1.043 573 V CA 2.394 64.765 62.300 0.118 0.000 1.014 573 V CB -0.829 30.926 31.823 -0.115 0.000 0.645 573 V HN 0.625 nan 8.190 nan 0.000 0.447 574 K N -0.076 120.336 120.400 0.020 0.000 2.049 574 K HA -0.284 4.021 4.320 -0.024 0.000 0.219 574 K C 2.109 178.800 176.600 0.152 0.000 1.056 574 K CA 2.458 58.760 56.287 0.025 0.000 0.946 574 K CB -0.426 32.013 32.500 -0.102 0.000 0.723 574 K HN 0.333 nan 8.250 nan 0.000 0.453 575 F N 0.313 120.295 119.950 0.054 0.000 2.202 575 F HA -0.136 4.377 4.527 -0.023 0.000 0.301 575 F C 2.292 178.097 175.800 0.008 0.000 1.082 575 F CA 0.785 58.789 58.000 0.008 0.000 1.313 575 F CB -1.041 37.970 39.000 0.017 0.000 1.024 575 F HN 0.124 nan 8.300 nan 0.000 0.495 576 F N 0.948 120.958 119.950 0.099 0.000 2.206 576 F HA -0.136 4.376 4.527 -0.024 0.000 0.298 576 F C 2.130 177.947 175.800 0.027 0.000 1.090 576 F CA 1.211 59.184 58.000 -0.045 0.000 1.323 576 F CB -0.347 38.449 39.000 -0.339 0.000 1.028 576 F HN -0.173 nan 8.300 nan 0.000 0.492 577 N N 0.563 119.369 118.700 0.176 0.000 2.142 577 N HA -0.165 4.561 4.740 -0.024 0.000 0.186 577 N C 1.743 177.196 175.510 -0.095 0.000 1.023 577 N CA 1.495 54.563 53.050 0.030 0.000 0.852 577 N CB -0.546 37.962 38.487 0.035 0.000 0.998 577 N HN 0.493 nan 8.380 nan 0.000 0.424 578 Q N 0.820 120.586 119.800 -0.056 0.000 2.061 578 Q HA -0.073 4.252 4.340 -0.024 0.000 0.204 578 Q C 1.988 177.860 176.000 -0.213 0.000 0.984 578 Q CA 1.159 56.903 55.803 -0.100 0.000 0.846 578 Q CB -0.065 28.644 28.738 -0.049 0.000 0.902 578 Q HN 0.275 nan 8.270 nan 0.000 0.421 579 K N -0.060 120.155 120.400 -0.309 0.000 2.063 579 K HA -0.121 4.185 4.320 -0.024 0.000 0.208 579 K C 0.909 177.030 176.600 -0.798 0.000 1.048 579 K CA 1.158 57.092 56.287 -0.589 0.000 0.928 579 K CB 0.106 32.160 32.500 -0.744 0.000 0.713 579 K HN 0.161 nan 8.250 nan 0.000 0.442 580 F N 0.144 119.817 119.950 -0.462 0.000 2.683 580 F HA 0.222 4.735 4.527 -0.024 0.000 0.306 580 F C 0.458 176.087 175.800 -0.285 0.000 1.102 580 F CA -0.424 57.329 58.000 -0.413 0.000 1.244 580 F CB -0.006 38.617 39.000 -0.628 0.000 1.029 580 F HN 0.074 nan 8.300 nan 0.000 0.545 581 N N 1.082 119.698 118.700 -0.140 0.000 2.708 581 N HA -0.205 4.520 4.740 -0.024 0.000 0.249 581 N C -0.051 175.338 175.510 -0.201 0.000 1.097 581 N CA 0.451 53.410 53.050 -0.151 0.000 0.710 581 N CB -0.533 37.904 38.487 -0.084 0.000 1.032 581 N HN 0.346 nan 8.380 nan 0.000 0.551 582 A N -0.375 122.333 122.820 -0.186 0.000 2.248 582 A HA 0.577 4.883 4.320 -0.024 0.000 0.316 582 A C -0.139 177.244 177.584 -0.336 0.000 1.101 582 A CA -0.180 51.781 52.037 -0.127 0.000 0.875 582 A CB 0.486 19.551 19.000 0.107 0.000 1.207 582 A HN 0.530 nan 8.150 nan 0.000 0.504 583 H N -0.162 118.964 119.070 0.094 0.000 2.535 583 H HA 0.359 4.901 4.556 -0.024 0.000 0.232 583 H C -0.914 174.455 175.328 0.069 0.000 1.405 583 H CA -0.275 55.820 56.048 0.078 0.000 1.224 583 H CB 0.151 29.951 29.762 0.062 0.000 1.763 583 H HN 0.410 nan 8.280 nan 0.000 0.529 584 L N 0.812 122.102 121.223 0.111 0.000 2.426 584 L HA 0.082 4.407 4.340 -0.024 0.000 0.271 584 L C 0.612 177.570 176.870 0.148 0.000 1.169 584 L CA -0.236 54.617 54.840 0.023 0.000 0.836 584 L CB 0.570 42.417 42.059 -0.354 0.000 1.112 584 L HN 0.451 nan 8.230 nan 0.000 0.465 585 D N 1.742 122.289 120.400 0.246 0.000 2.401 585 D HA 0.186 4.812 4.640 -0.024 0.000 0.254 585 D C 0.543 177.028 176.300 0.309 0.000 1.192 585 D CA 0.068 54.223 54.000 0.258 0.000 0.885 585 D CB 1.376 42.326 40.800 0.250 0.000 1.147 585 D HN 0.586 nan 8.370 nan 0.000 0.478 586 A N 3.393 126.339 122.820 0.211 0.000 2.307 586 A HA 0.179 4.485 4.320 -0.024 0.000 0.218 586 A C 0.965 178.704 177.584 0.259 0.000 1.228 586 A CA 0.224 52.355 52.037 0.156 0.000 0.857 586 A CB -0.449 18.597 19.000 0.076 0.000 0.897 586 A HN 0.636 nan 8.150 nan 0.000 0.495 587 T N -3.472 111.252 114.554 0.284 0.000 2.934 587 T HA 0.417 4.752 4.350 -0.024 0.000 0.283 587 T C 0.897 175.754 174.700 0.261 0.000 1.005 587 T CA 0.407 62.653 62.100 0.244 0.000 1.041 587 T CB 1.421 70.390 68.868 0.168 0.000 1.042 587 T HN 0.307 nan 8.240 nan 0.000 0.505 588 T N -2.119 112.534 114.554 0.165 0.000 3.001 588 T HA 0.196 4.531 4.350 -0.024 0.000 0.251 588 T C 0.529 175.271 174.700 0.070 0.000 1.040 588 T CA -0.217 61.897 62.100 0.022 0.000 0.985 588 T CB -0.024 68.849 68.868 0.008 0.000 1.011 588 T HN 0.643 nan 8.240 nan 0.000 0.509 589 D N 0.000 120.502 120.400 0.170 0.000 6.856 589 D HA 0.000 4.626 4.640 -0.024 0.000 0.175 589 D CA 0.000 54.175 54.000 0.292 0.000 0.868 589 D CB 0.000 40.895 40.800 0.159 0.000 0.688 589 D HN 0.000 nan 8.370 nan 0.000 0.683