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 1qjy_1_1 DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.532 175.510 0.036 0.000 1.280 1 N CA 0.000 53.065 53.050 0.024 0.000 0.885 1 N CB 0.000 38.502 38.487 0.025 0.000 1.341 2 P HA -0.095 nan 4.420 nan 0.000 0.223 2 P C 1.066 178.418 177.300 0.086 0.000 1.144 2 P CA 0.817 63.947 63.100 0.050 0.000 0.783 2 P CB 0.672 32.389 31.700 0.027 0.000 0.771 3 V N 0.332 120.291 119.914 0.075 0.000 2.599 3 V HA -0.100 4.020 4.120 0.000 0.000 0.245 3 V C 2.756 178.944 176.094 0.156 0.000 1.046 3 V CA 1.450 63.820 62.300 0.117 0.000 1.065 3 V CB -1.035 30.824 31.823 0.061 0.000 0.703 3 V HN 0.145 nan 8.190 nan 0.000 0.464 4 E N 0.727 120.980 120.200 0.090 0.000 2.072 4 E HA -0.225 4.125 4.350 0.000 0.000 0.191 4 E C 2.421 179.056 176.600 0.058 0.000 0.985 4 E CA 1.210 57.648 56.400 0.064 0.000 0.801 4 E CB -0.020 29.702 29.700 0.038 0.000 0.750 4 E HN 0.509 nan 8.360 nan 0.000 0.452 5 R N -0.555 119.984 120.500 0.066 0.000 2.096 5 R HA -0.188 4.152 4.340 0.000 0.000 0.235 5 R C 2.403 178.741 176.300 0.064 0.000 1.127 5 R CA 1.558 57.689 56.100 0.052 0.000 0.968 5 R CB -0.552 29.781 30.300 0.056 0.000 0.861 5 R HN 0.342 nan 8.270 nan 0.000 0.440 6 Y N 1.412 121.712 120.300 0.001 0.000 2.145 6 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 6 Y C 2.066 177.968 175.900 0.002 0.000 1.145 6 Y CA 1.242 59.343 58.100 0.002 0.000 1.148 6 Y CB -0.351 38.110 38.460 0.003 0.000 0.981 6 Y HN -0.250 nan 8.280 nan 0.000 0.507 7 V N 0.815 120.638 119.914 -0.152 0.000 2.392 7 V HA -0.303 3.817 4.120 0.000 0.000 0.249 7 V C 2.003 177.977 176.094 -0.201 0.000 1.059 7 V CA 2.213 64.381 62.300 -0.220 0.000 1.051 7 V CB -0.717 31.084 31.823 -0.037 0.000 0.658 7 V HN 0.388 nan 8.190 nan 0.000 0.455 8 D N -0.259 120.070 120.400 -0.118 0.000 2.178 8 D HA -0.147 4.493 4.640 0.000 0.000 0.201 8 D C 2.232 178.462 176.300 -0.116 0.000 0.980 8 D CA 1.116 55.063 54.000 -0.088 0.000 0.842 8 D CB -0.105 40.668 40.800 -0.045 0.000 0.948 8 D HN 0.565 nan 8.370 nan 0.000 0.472 9 E N 0.088 120.192 120.200 -0.159 0.000 2.028 9 E HA -0.106 4.244 4.350 0.000 0.000 0.191 9 E C 2.286 178.772 176.600 -0.190 0.000 0.988 9 E CA 0.666 56.976 56.400 -0.150 0.000 0.799 9 E CB 0.117 29.736 29.700 -0.136 0.000 0.755 9 E HN 0.067 nan 8.360 nan 0.000 0.447 10 V N 1.461 121.177 119.914 -0.330 0.000 2.392 10 V HA -0.237 3.883 4.120 0.000 0.000 0.249 10 V C 2.159 178.161 176.094 -0.153 0.000 1.059 10 V CA 1.462 63.600 62.300 -0.270 0.000 1.051 10 V CB -0.371 31.223 31.823 -0.382 0.000 0.658 10 V HN 0.277 nan 8.190 nan 0.000 0.455 11 L N -0.741 120.399 121.223 -0.138 0.000 2.529 11 L HA 0.202 4.542 4.340 0.000 0.000 0.223 11 L C 0.540 177.370 176.870 -0.067 0.000 1.113 11 L CA 0.322 55.110 54.840 -0.086 0.000 0.861 11 L CB -0.622 41.393 42.059 -0.074 0.000 1.012 11 L HN 0.477 nan 8.230 nan 0.000 0.461 12 N N 1.077 119.733 118.700 -0.073 0.000 2.746 12 N HA -0.185 4.555 4.740 0.000 0.000 0.250 12 N C -0.211 175.273 175.510 -0.043 0.000 1.055 12 N CA 0.385 53.403 53.050 -0.053 0.000 0.699 12 N CB -0.795 37.666 38.487 -0.043 0.000 0.919 12 N HN 0.471 nan 8.380 nan 0.000 0.548 13 E N -0.478 119.695 120.200 -0.045 0.000 3.157 13 E HA 0.121 4.471 4.350 0.000 0.000 0.203 13 E C 0.661 177.243 176.600 -0.029 0.000 0.982 13 E CA -0.189 56.190 56.400 -0.034 0.000 1.217 13 E CB 0.778 30.458 29.700 -0.034 0.000 1.123 13 E HN 0.159 nan 8.360 nan 0.000 0.457 14 V N 0.356 120.253 119.914 -0.029 0.000 2.453 14 V HA -0.088 4.032 4.120 0.000 0.000 0.247 14 V C 0.896 176.980 176.094 -0.017 0.000 1.048 14 V CA 1.209 63.496 62.300 -0.022 0.000 1.049 14 V CB -0.096 31.715 31.823 -0.021 0.000 0.672 14 V HN 0.345 nan 8.190 nan 0.000 0.457 15 L N 1.730 122.942 121.223 -0.019 0.000 2.324 15 L HA 0.501 4.841 4.340 0.000 0.000 0.274 15 L C -0.588 176.272 176.870 -0.016 0.000 1.012 15 L CA -0.537 54.293 54.840 -0.017 0.000 0.859 15 L CB 1.421 43.469 42.059 -0.019 0.000 1.224 15 L HN 0.066 nan 8.230 nan 0.000 0.429 16 V N 1.375 121.281 119.914 -0.013 0.000 2.644 16 V HA 0.641 4.761 4.120 0.000 0.000 0.295 16 V C 0.464 176.552 176.094 -0.011 0.000 1.053 16 V CA -0.796 61.496 62.300 -0.012 0.000 0.987 16 V CB 1.670 33.487 31.823 -0.009 0.000 1.006 16 V HN 0.468 nan 8.190 nan 0.000 0.472 17 V N 1.990 121.896 119.914 -0.012 0.000 2.686 17 V HA 0.668 4.788 4.120 0.000 0.000 0.295 17 V C -1.861 174.230 176.094 -0.005 0.000 1.057 17 V CA -1.580 60.714 62.300 -0.011 0.000 1.012 17 V CB 0.506 32.319 31.823 -0.016 0.000 1.006 17 V HN 0.935 nan 8.190 nan 0.000 0.477 18 P HA 0.246 nan 4.420 nan 0.000 0.271 18 P C -0.646 176.662 177.300 0.014 0.000 1.233 18 P CA -0.189 62.918 63.100 0.011 0.000 0.789 18 P CB 0.314 32.021 31.700 0.011 0.000 0.951 19 N N 0.291 119.014 118.700 0.037 0.000 2.408 19 N HA 0.269 5.009 4.740 0.000 0.000 0.260 19 N C -0.139 175.406 175.510 0.058 0.000 1.242 19 N CA -0.264 52.816 53.050 0.050 0.000 0.959 19 N CB 0.234 38.808 38.487 0.145 0.000 1.201 19 N HN 0.262 nan 8.380 nan 0.000 0.511 20 I N 1.540 122.141 120.570 0.051 0.000 2.336 20 I HA 0.248 4.418 4.170 0.000 0.000 0.292 20 I C 0.044 176.250 176.117 0.149 0.000 0.991 20 I CA -0.456 60.877 61.300 0.054 0.000 1.227 20 I CB 0.353 38.358 38.000 0.007 0.000 1.366 20 I HN 0.330 nan 8.210 nan 0.000 0.466 21 N N 4.449 123.218 118.700 0.116 0.000 2.492 21 N HA 0.269 5.009 4.740 0.000 0.000 0.289 21 N C -0.205 175.334 175.510 0.049 0.000 1.133 21 N CA -0.702 52.422 53.050 0.124 0.000 0.961 21 N CB 1.161 39.671 38.487 0.038 0.000 1.186 21 N HN 0.514 nan 8.380 nan 0.000 0.493 22 Q N 1.160 120.973 119.800 0.023 0.000 2.337 22 Q HA 0.166 4.506 4.340 0.000 0.000 0.270 22 Q C -0.666 175.182 176.000 -0.254 0.000 1.002 22 Q CA -0.132 55.618 55.803 -0.088 0.000 0.888 22 Q CB 0.489 29.184 28.738 -0.071 0.000 1.222 22 Q HN 0.765 nan 8.270 nan 0.000 0.400 23 S N 3.249 118.737 115.700 -0.353 0.000 2.751 23 S HA 0.653 5.123 4.470 0.000 0.000 0.310 23 S C -0.826 173.356 174.600 -0.696 0.000 1.128 23 S CA -0.859 57.096 58.200 -0.408 0.000 0.931 23 S CB 1.576 64.688 63.200 -0.147 0.000 1.177 23 S HN 0.728 nan 8.310 nan 0.000 0.530 24 H N -0.775 118.299 119.070 0.006 0.000 2.941 24 H HA 0.573 5.129 4.556 0.000 0.000 0.344 24 H C -2.874 172.456 175.328 0.004 0.000 1.235 24 H CA -1.644 54.407 56.048 0.005 0.000 1.149 24 H CB 0.585 30.349 29.762 0.002 0.000 1.885 24 H HN 0.459 nan 8.280 nan 0.000 0.558 25 P HA 0.084 nan 4.420 nan 0.000 0.269 25 P C -0.228 177.110 177.300 0.064 0.000 1.209 25 P CA 0.048 63.191 63.100 0.071 0.000 0.776 25 P CB 0.498 32.231 31.700 0.055 0.000 0.876 26 T N -2.144 112.434 114.554 0.041 0.000 2.900 26 T HA 0.644 4.994 4.350 0.000 0.000 0.303 26 T C -0.882 173.830 174.700 0.020 0.000 1.142 26 T CA -0.653 61.467 62.100 0.032 0.000 1.007 26 T CB 1.210 70.097 68.868 0.031 0.000 1.156 26 T HN 0.233 nan 8.240 nan 0.000 0.490 27 T N 1.703 116.266 114.554 0.016 0.000 3.089 27 T HA 0.665 5.015 4.350 0.000 0.000 0.340 27 T C -0.771 173.934 174.700 0.009 0.000 1.008 27 T CA -0.648 61.459 62.100 0.011 0.000 1.096 27 T CB 0.831 69.704 68.868 0.009 0.000 1.024 27 T HN 0.889 nan 8.240 nan 0.000 0.477 28 S N 1.863 117.569 115.700 0.009 0.000 2.618 28 S HA 0.502 4.972 4.470 0.000 0.000 0.277 28 S C 0.040 174.643 174.600 0.006 0.000 1.138 28 S CA -0.811 57.393 58.200 0.008 0.000 0.844 28 S CB 1.002 64.208 63.200 0.009 0.000 1.127 28 S HN 0.620 nan 8.310 nan 0.000 0.474 29 N N 1.199 119.902 118.700 0.005 0.000 2.268 29 N HA 0.337 5.077 4.740 0.000 0.000 0.204 29 N C -0.206 175.307 175.510 0.005 0.000 1.124 29 N CA -0.033 53.020 53.050 0.005 0.000 0.838 29 N CB 0.483 38.972 38.487 0.004 0.000 0.994 29 N HN 0.551 nan 8.380 nan 0.000 0.489 30 A N 0.367 123.191 122.820 0.006 0.000 2.256 30 A HA 0.770 5.090 4.320 0.000 0.000 0.317 30 A C -0.285 177.303 177.584 0.007 0.000 1.318 30 A CA -0.828 51.213 52.037 0.006 0.000 0.894 30 A CB 0.375 19.378 19.000 0.006 0.000 1.165 30 A HN 0.320 nan 8.150 nan 0.000 0.525 31 A N 4.896 127.720 122.820 0.006 0.000 2.654 31 A HA 0.646 4.966 4.320 0.000 0.000 0.345 31 A C -1.750 175.838 177.584 0.007 0.000 1.368 31 A CA -1.371 50.670 52.037 0.006 0.000 0.895 31 A CB 0.141 19.145 19.000 0.006 0.000 1.143 31 A HN 0.520 nan 8.150 nan 0.000 0.490 32 P HA -0.169 nan 4.420 nan 0.000 0.218 32 P C 1.711 179.015 177.300 0.006 0.000 1.148 32 P CA 1.800 64.904 63.100 0.006 0.000 0.822 32 P CB -0.082 31.621 31.700 0.005 0.000 0.784 33 V N -3.881 116.036 119.914 0.005 0.000 2.720 33 V HA -0.091 4.029 4.120 0.000 0.000 0.256 33 V C 0.987 177.085 176.094 0.006 0.000 1.082 33 V CA 1.040 63.343 62.300 0.005 0.000 1.101 33 V CB -1.356 30.469 31.823 0.004 0.000 0.693 33 V HN -0.052 nan 8.190 nan 0.000 0.479 34 L N 1.234 122.461 121.223 0.007 0.000 2.312 34 L HA 0.714 5.054 4.340 0.000 0.000 0.281 34 L C -0.179 176.698 176.870 0.011 0.000 1.070 34 L CA 0.074 54.919 54.840 0.008 0.000 0.805 34 L CB 1.302 43.365 42.059 0.007 0.000 1.174 34 L HN 0.301 nan 8.230 nan 0.000 0.434 35 D N 1.201 121.609 120.400 0.013 0.000 3.145 35 D HA 0.700 5.340 4.640 0.000 0.000 0.345 35 D C -1.784 174.527 176.300 0.019 0.000 1.391 35 D CA -0.314 53.697 54.000 0.019 0.000 0.930 35 D CB 1.660 42.474 40.800 0.023 0.000 1.451 35 D HN 0.499 nan 8.370 nan 0.000 0.555 36 A N -0.036 122.800 122.820 0.025 0.000 2.569 36 A HA 0.657 4.977 4.320 0.000 0.000 0.282 36 A C 0.266 177.860 177.584 0.018 0.000 1.165 36 A CA 0.262 52.310 52.037 0.019 0.000 0.747 36 A CB 0.889 19.901 19.000 0.020 0.000 1.215 36 A HN 0.621 nan 8.150 nan 0.000 0.431 37 A N 1.703 124.528 122.820 0.007 0.000 2.125 37 A HA -0.057 4.263 4.320 0.000 0.000 0.219 37 A C 1.512 179.082 177.584 -0.024 0.000 1.156 37 A CA 1.972 54.008 52.037 -0.003 0.000 0.671 37 A CB -0.278 18.719 19.000 -0.005 0.000 0.794 37 A HN 0.811 nan 8.150 nan 0.000 0.459 38 E N -0.253 119.936 120.200 -0.019 0.000 2.160 38 E HA -0.168 4.182 4.350 0.000 0.000 0.195 38 E C 2.167 178.732 176.600 -0.059 0.000 0.991 38 E CA 1.797 58.179 56.400 -0.031 0.000 0.810 38 E CB -0.586 29.105 29.700 -0.016 0.000 0.742 38 E HN 0.848 nan 8.360 nan 0.000 0.466 39 T N -3.184 111.334 114.554 -0.059 0.000 2.929 39 T HA -0.059 4.291 4.350 0.000 0.000 0.271 39 T C 1.760 176.236 174.700 -0.374 0.000 1.085 39 T CA 0.929 62.955 62.100 -0.123 0.000 1.125 39 T CB -0.307 68.579 68.868 0.031 0.000 0.874 39 T HN 0.341 nan 8.240 nan 0.000 0.494 40 G N 0.968 109.604 108.800 -0.275 0.000 2.157 40 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 40 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 40 G C -0.101 174.604 174.900 -0.325 0.000 0.979 40 G CA 0.136 45.060 45.100 -0.294 0.000 0.650 40 G HN 0.767 nan 8.290 nan 0.000 0.529 41 H N 0.137 119.209 119.070 0.004 0.000 2.573 41 H HA 0.606 5.162 4.556 0.000 0.000 0.351 41 H C -0.081 175.248 175.328 0.001 0.000 1.163 41 H CA 0.058 56.108 56.048 0.004 0.000 1.205 41 H CB 1.407 31.172 29.762 0.005 0.000 1.605 41 H HN 0.088 nan 8.280 nan 0.000 0.525 42 T N 2.217 116.852 114.554 0.134 0.000 2.806 42 T HA 0.017 4.367 4.350 0.000 0.000 0.290 42 T C 0.798 175.533 174.700 0.058 0.000 0.966 42 T CA -0.677 61.463 62.100 0.067 0.000 1.060 42 T CB 0.430 69.323 68.868 0.042 0.000 0.927 42 T HN 0.385 nan 8.240 nan 0.000 0.485 43 N N 2.852 121.576 118.700 0.040 0.000 2.452 43 N HA -0.002 4.738 4.740 0.000 0.000 0.266 43 N C 0.538 176.058 175.510 0.017 0.000 1.209 43 N CA -0.103 52.964 53.050 0.028 0.000 0.929 43 N CB 0.564 39.063 38.487 0.021 0.000 1.063 43 N HN 0.247 nan 8.380 nan 0.000 0.472 44 K N 3.463 123.870 120.400 0.011 0.000 2.665 44 K HA 0.127 4.447 4.320 0.000 0.000 0.214 44 K C 0.335 176.936 176.600 0.002 0.000 1.032 44 K CA -0.391 55.899 56.287 0.004 0.000 1.198 44 K CB -0.902 31.597 32.500 -0.002 0.000 0.941 44 K HN 0.617 nan 8.250 nan 0.000 0.491 45 I N 1.675 122.247 120.570 0.003 0.000 2.752 45 I HA -0.152 4.018 4.170 0.000 0.000 0.287 45 I C 0.114 176.231 176.117 -0.000 0.000 1.188 45 I CA 0.539 61.840 61.300 0.002 0.000 1.427 45 I CB 0.469 38.471 38.000 0.003 0.000 1.365 45 I HN 0.117 nan 8.210 nan 0.000 0.585 46 Q N 8.005 127.804 119.800 -0.001 0.000 2.445 46 Q HA 0.403 4.743 4.340 0.000 0.000 0.281 46 Q C -1.905 174.092 176.000 -0.004 0.000 1.101 46 Q CA -1.779 54.022 55.803 -0.003 0.000 0.833 46 Q CB 0.974 29.711 28.738 -0.002 0.000 1.416 46 Q HN 0.404 nan 8.270 nan 0.000 0.451 47 P HA -0.196 nan 4.420 nan 0.000 0.216 47 P C 0.335 177.628 177.300 -0.011 0.000 1.150 47 P CA 1.499 64.593 63.100 -0.009 0.000 0.843 47 P CB 0.439 32.132 31.700 -0.011 0.000 0.787 48 E N -0.214 119.979 120.200 -0.011 0.000 2.265 48 E HA -0.151 4.199 4.350 0.000 0.000 0.196 48 E C 1.603 178.195 176.600 -0.014 0.000 0.996 48 E CA 1.065 57.454 56.400 -0.018 0.000 0.832 48 E CB -0.567 29.124 29.700 -0.016 0.000 0.756 48 E HN 0.376 nan 8.360 nan 0.000 0.491 49 D N -0.817 119.579 120.400 -0.007 0.000 2.289 49 D HA -0.051 4.589 4.640 0.000 0.000 0.207 49 D C 1.738 178.037 176.300 -0.001 0.000 0.966 49 D CA 1.547 55.546 54.000 -0.002 0.000 0.868 49 D CB 0.147 40.947 40.800 0.001 0.000 0.943 49 D HN 0.336 nan 8.370 nan 0.000 0.514 50 T N -1.792 112.760 114.554 -0.004 0.000 2.971 50 T HA 0.253 4.603 4.350 0.000 0.000 0.252 50 T C 1.012 175.709 174.700 -0.005 0.000 1.022 50 T CA -0.327 61.771 62.100 -0.003 0.000 0.980 50 T CB 0.192 69.058 68.868 -0.003 0.000 1.044 50 T HN 0.215 nan 8.240 nan 0.000 0.501 51 I N -2.492 118.072 120.570 -0.009 0.000 3.279 51 I HA 0.659 4.829 4.170 0.000 0.000 0.315 51 I C -1.509 174.595 176.117 -0.021 0.000 1.187 51 I CA -1.471 59.822 61.300 -0.011 0.000 0.953 51 I CB 2.186 40.179 38.000 -0.012 0.000 1.279 51 I HN -0.260 nan 8.210 nan 0.000 0.465 52 E N 2.677 122.863 120.200 -0.023 0.000 2.044 52 E HA 0.278 4.628 4.350 0.000 0.000 0.282 52 E C -0.613 175.957 176.600 -0.049 0.000 1.031 52 E CA -0.443 55.930 56.400 -0.044 0.000 0.824 52 E CB 1.098 30.782 29.700 -0.026 0.000 1.076 52 E HN 0.707 nan 8.360 nan 0.000 0.395 53 T N 0.934 115.449 114.554 -0.065 0.000 2.902 53 T HA 0.500 4.850 4.350 0.000 0.000 0.280 53 T C 0.366 175.038 174.700 -0.047 0.000 0.992 53 T CA -1.037 61.036 62.100 -0.045 0.000 1.015 53 T CB 1.370 70.218 68.868 -0.032 0.000 1.044 53 T HN 0.457 nan 8.240 nan 0.000 0.520 54 R N -0.175 120.316 120.500 -0.014 0.000 2.700 54 R HA 0.563 4.903 4.340 0.000 0.000 0.253 54 R C -1.020 175.323 176.300 0.071 0.000 1.091 54 R CA -1.108 55.002 56.100 0.017 0.000 1.104 54 R CB 0.403 30.709 30.300 0.009 0.000 1.202 54 R HN 0.635 nan 8.270 nan 0.000 0.532 55 Y N 0.905 121.184 120.300 -0.035 0.000 2.316 55 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 55 Y C -1.281 174.607 175.900 -0.020 0.000 1.083 55 Y CA -0.800 57.284 58.100 -0.027 0.000 1.206 55 Y CB 1.097 39.547 38.460 -0.017 0.000 1.195 55 Y HN 0.323 nan 8.280 nan 0.000 0.497 56 V N 6.764 126.421 119.914 -0.428 0.000 2.686 56 V HA 0.279 4.399 4.120 0.000 0.000 0.306 56 V C -0.819 174.972 176.094 -0.506 0.000 1.065 56 V CA -1.089 60.939 62.300 -0.452 0.000 0.894 56 V CB 1.867 33.576 31.823 -0.189 0.000 1.004 56 V HN 0.695 nan 8.190 nan 0.000 0.424 57 Q N 2.043 121.549 119.800 -0.490 0.000 2.314 57 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 57 Q C -0.173 175.741 176.000 -0.143 0.000 0.975 57 Q CA -0.142 55.493 55.803 -0.281 0.000 0.933 57 Q CB 1.339 29.944 28.738 -0.221 0.000 1.195 57 Q HN 0.796 nan 8.270 nan 0.000 0.426 58 S N 1.125 116.775 115.700 -0.083 0.000 2.548 58 S HA 0.157 4.627 4.470 0.000 0.000 0.277 58 S C 0.365 174.941 174.600 -0.041 0.000 1.315 58 S CA -0.342 57.825 58.200 -0.055 0.000 1.050 58 S CB 1.020 64.200 63.200 -0.033 0.000 0.918 58 S HN 0.572 nan 8.310 nan 0.000 0.497 59 S N 1.701 117.377 115.700 -0.039 0.000 2.819 59 S HA 0.168 4.638 4.470 0.000 0.000 0.249 59 S C -0.207 174.376 174.600 -0.028 0.000 1.030 59 S CA -0.408 57.773 58.200 -0.032 0.000 1.052 59 S CB 0.396 63.576 63.200 -0.034 0.000 1.017 59 S HN 0.565 nan 8.310 nan 0.000 0.576 60 Q N 2.312 122.095 119.800 -0.028 0.000 2.260 60 Q HA 0.547 4.887 4.340 0.000 0.000 0.242 60 Q C 0.311 176.297 176.000 -0.023 0.000 0.932 60 Q CA -0.032 55.756 55.803 -0.025 0.000 0.891 60 Q CB 0.823 29.546 28.738 -0.025 0.000 1.222 60 Q HN 0.368 nan 8.270 nan 0.000 0.453 61 T N -2.116 112.425 114.554 -0.023 0.000 2.907 61 T HA 0.586 4.936 4.350 0.000 0.000 0.292 61 T C 0.119 174.805 174.700 -0.022 0.000 1.043 61 T CA -0.888 61.199 62.100 -0.022 0.000 1.003 61 T CB 0.612 69.466 68.868 -0.024 0.000 1.084 61 T HN 0.488 nan 8.240 nan 0.000 0.483 62 L N 0.921 122.131 121.223 -0.022 0.000 2.667 62 L HA 0.253 4.593 4.340 0.000 0.000 0.232 62 L C 1.158 178.014 176.870 -0.022 0.000 1.138 62 L CA -0.172 54.654 54.840 -0.023 0.000 0.921 62 L CB -0.426 41.618 42.059 -0.025 0.000 1.180 62 L HN 0.628 nan 8.230 nan 0.000 0.487 63 D N 1.037 121.424 120.400 -0.021 0.000 2.106 63 D HA -0.275 4.365 4.640 0.000 0.000 0.191 63 D C 1.921 178.214 176.300 -0.013 0.000 0.997 63 D CA 1.439 55.428 54.000 -0.019 0.000 0.834 63 D CB 0.085 40.872 40.800 -0.022 0.000 0.956 63 D HN 0.329 nan 8.370 nan 0.000 0.448 64 E N -0.640 119.554 120.200 -0.010 0.000 2.333 64 E HA -0.094 4.256 4.350 0.000 0.000 0.198 64 E C 1.439 178.047 176.600 0.013 0.000 1.007 64 E CA 0.486 56.887 56.400 0.002 0.000 0.845 64 E CB 0.015 29.716 29.700 0.001 0.000 0.766 64 E HN 0.303 nan 8.360 nan 0.000 0.507 65 M N 0.629 120.225 119.600 -0.007 0.000 2.495 65 M HA 0.041 4.521 4.480 0.000 0.000 0.237 65 M C 0.635 176.918 176.300 -0.029 0.000 1.131 65 M CA -0.195 55.090 55.300 -0.026 0.000 1.032 65 M CB 0.430 33.000 32.600 -0.049 0.000 1.513 65 M HN -0.035 nan 8.290 nan 0.000 0.488 66 S N -0.441 115.252 115.700 -0.010 0.000 2.584 66 S HA 0.147 4.617 4.470 0.000 0.000 0.270 66 S C 1.231 175.835 174.600 0.007 0.000 1.346 66 S CA -0.877 57.313 58.200 -0.018 0.000 1.018 66 S CB 1.336 64.524 63.200 -0.020 0.000 0.899 66 S HN 0.084 nan 8.310 nan 0.000 0.542 67 V N 1.356 121.251 119.914 -0.031 0.000 2.407 67 V HA -0.136 3.984 4.120 0.000 0.000 0.248 67 V C 2.800 178.878 176.094 -0.026 0.000 1.055 67 V CA 2.383 64.661 62.300 -0.036 0.000 1.049 67 V CB -1.264 30.438 31.823 -0.203 0.000 0.662 67 V HN 1.023 nan 8.190 nan 0.000 0.455 68 E N 0.308 120.481 120.200 -0.044 0.000 2.085 68 E HA -0.227 4.123 4.350 0.000 0.000 0.194 68 E C 2.422 179.003 176.600 -0.031 0.000 0.994 68 E CA 1.808 58.182 56.400 -0.043 0.000 0.801 68 E CB -0.435 29.250 29.700 -0.025 0.000 0.743 68 E HN 0.502 nan 8.360 nan 0.000 0.453 69 S N -1.341 114.362 115.700 0.004 0.000 2.371 69 S HA -0.110 4.360 4.470 0.000 0.000 0.224 69 S C 1.776 176.407 174.600 0.052 0.000 1.029 69 S CA 0.919 59.130 58.200 0.017 0.000 0.978 69 S CB -0.589 62.629 63.200 0.030 0.000 0.833 69 S HN 0.427 nan 8.310 nan 0.000 0.466 70 F N 2.086 121.987 119.950 -0.083 0.000 2.095 70 F HA 0.100 4.627 4.527 0.000 0.000 0.298 70 F C 1.632 177.344 175.800 -0.148 0.000 1.104 70 F CA 1.512 59.462 58.000 -0.084 0.000 1.232 70 F CB -0.251 38.726 39.000 -0.038 0.000 0.987 70 F HN 0.212 nan 8.300 nan 0.000 0.475 71 L N -0.945 120.145 121.223 -0.222 0.000 2.607 71 L HA 0.235 4.575 4.340 0.000 0.000 0.228 71 L C 1.786 178.480 176.870 -0.293 0.000 1.123 71 L CA 0.474 55.033 54.840 -0.467 0.000 0.890 71 L CB -0.591 41.114 42.059 -0.590 0.000 1.103 71 L HN 0.180 nan 8.230 nan 0.000 0.468 72 G N 0.915 109.606 108.800 -0.181 0.000 3.530 72 G HA2 0.235 4.195 3.960 0.000 0.000 0.269 72 G HA3 0.235 4.195 3.960 0.000 0.000 0.269 72 G C 0.243 175.070 174.900 -0.121 0.000 1.314 72 G CA -0.255 44.762 45.100 -0.138 0.000 1.441 72 G HN 0.177 nan 8.290 nan 0.000 0.595 73 R N -0.070 120.351 120.500 -0.133 0.000 2.561 73 R HA 0.411 4.751 4.340 0.000 0.000 0.297 73 R C -0.472 175.784 176.300 -0.073 0.000 0.969 73 R CA -0.489 55.550 56.100 -0.102 0.000 0.879 73 R CB 1.847 32.084 30.300 -0.106 0.000 1.178 73 R HN 0.123 nan 8.270 nan 0.000 0.445 74 S N 1.121 116.785 115.700 -0.059 0.000 2.488 74 S HA 0.439 4.909 4.470 0.000 0.000 0.278 74 S C -0.093 174.553 174.600 0.076 0.000 1.259 74 S CA -0.209 57.987 58.200 -0.008 0.000 1.061 74 S CB 0.400 63.570 63.200 -0.049 0.000 0.910 74 S HN 0.707 nan 8.310 nan 0.000 0.491 75 G N 2.290 111.171 108.800 0.135 0.000 2.533 75 G HA2 0.459 4.419 3.960 0.000 0.000 0.304 75 G HA3 0.459 4.419 3.960 0.000 0.000 0.304 75 G C -0.703 174.239 174.900 0.071 0.000 1.263 75 G CA -0.610 44.575 45.100 0.142 0.000 0.964 75 G HN 0.826 nan 8.290 nan 0.000 0.479 76 C N 1.628 120.859 119.300 -0.115 0.000 2.637 76 C HA 0.466 4.926 4.460 0.000 0.000 0.418 76 C C 1.660 176.467 174.990 -0.304 0.000 1.319 76 C CA -0.161 58.517 59.018 -0.566 0.000 1.949 76 C CB -1.315 26.058 27.740 -0.612 0.000 2.639 76 C HN 0.627 nan 8.230 nan 0.000 0.594 77 I N 1.130 121.510 120.570 -0.317 0.000 4.439 77 I HA 0.461 4.631 4.170 0.000 0.000 0.331 77 I C -0.126 175.865 176.117 -0.211 0.000 1.345 77 I CA 0.008 61.204 61.300 -0.174 0.000 1.193 77 I CB -0.236 37.723 38.000 -0.068 0.000 1.221 77 I HN 0.735 nan 8.210 nan 0.000 0.429 78 H N 1.112 119.868 119.070 -0.523 0.000 3.114 78 H HA 0.441 4.998 4.556 0.000 0.000 0.325 78 H C -1.850 173.135 175.328 -0.571 0.000 1.206 78 H CA -0.528 55.085 56.048 -0.724 0.000 1.316 78 H CB 1.697 30.598 29.762 -1.435 0.000 1.981 78 H HN 0.198 nan 8.280 nan 0.000 0.527 79 E N 2.891 122.436 120.200 -1.091 0.000 2.235 79 E HA 0.302 4.652 4.350 0.000 0.000 0.252 79 E C -1.023 175.032 176.600 -0.910 0.000 0.886 79 E CA -0.741 55.211 56.400 -0.746 0.000 0.767 79 E CB 1.909 31.340 29.700 -0.449 0.000 1.205 79 E HN 0.362 nan 8.360 nan 0.000 0.421 80 S N 2.439 117.751 115.700 -0.646 0.000 2.489 80 S HA 0.355 4.825 4.470 0.000 0.000 0.277 80 S C -0.342 174.166 174.600 -0.154 0.000 1.230 80 S CA -0.525 57.485 58.200 -0.317 0.000 1.053 80 S CB 0.574 63.772 63.200 -0.004 0.000 0.955 80 S HN 0.263 nan 8.310 nan 0.000 0.488 81 V N 6.899 126.747 119.914 -0.110 0.000 2.448 81 V HA 0.496 4.616 4.120 0.000 0.000 0.295 81 V C -0.435 175.638 176.094 -0.037 0.000 1.025 81 V CA -0.644 61.615 62.300 -0.068 0.000 0.859 81 V CB 1.511 33.285 31.823 -0.080 0.000 0.988 81 V HN 0.791 nan 8.190 nan 0.000 0.431 82 L N 4.045 125.255 121.223 -0.022 0.000 2.366 82 L HA 0.503 4.843 4.340 0.000 0.000 0.266 82 L C -0.969 175.887 176.870 -0.024 0.000 1.010 82 L CA -0.250 54.571 54.840 -0.032 0.000 0.879 82 L CB 1.530 43.575 42.059 -0.023 0.000 1.228 82 L HN 0.582 nan 8.230 nan 0.000 0.439 83 D N 4.071 124.453 120.400 -0.031 0.000 2.392 83 D HA 0.269 4.909 4.640 0.000 0.000 0.228 83 D C -0.184 176.112 176.300 -0.007 0.000 1.074 83 D CA -0.405 53.589 54.000 -0.011 0.000 0.838 83 D CB 1.217 42.009 40.800 -0.013 0.000 1.067 83 D HN 0.114 nan 8.370 nan 0.000 0.511 84 I N 5.447 126.030 120.570 0.023 0.000 2.347 84 I HA 0.033 4.203 4.170 0.000 0.000 0.294 84 I C 1.246 177.400 176.117 0.062 0.000 1.090 84 I CA -0.017 61.316 61.300 0.055 0.000 1.314 84 I CB 0.652 38.740 38.000 0.145 0.000 1.423 84 I HN 0.277 nan 8.210 nan 0.000 0.503 85 V N 5.609 125.551 119.914 0.047 0.000 2.784 85 V HA 0.022 4.142 4.120 0.000 0.000 0.231 85 V C 1.111 177.237 176.094 0.054 0.000 1.128 85 V CA 1.120 63.445 62.300 0.042 0.000 1.178 85 V CB -0.048 31.789 31.823 0.024 0.000 0.943 85 V HN 0.812 nan 8.190 nan 0.000 0.500 86 D N -2.444 117.988 120.400 0.053 0.000 2.516 86 D HA 0.111 4.751 4.640 0.000 0.000 0.241 86 D C 0.100 176.443 176.300 0.071 0.000 1.246 86 D CA -0.021 54.014 54.000 0.057 0.000 0.808 86 D CB -0.055 40.769 40.800 0.041 0.000 1.147 86 D HN 0.329 nan 8.370 nan 0.000 0.527 87 N N 0.279 119.027 118.700 0.080 0.000 2.607 87 N HA 0.062 4.802 4.740 0.000 0.000 0.271 87 N C -0.655 174.931 175.510 0.126 0.000 1.142 87 N CA -0.442 52.667 53.050 0.099 0.000 0.810 87 N CB 0.571 39.100 38.487 0.069 0.000 1.306 87 N HN -0.110 nan 8.380 nan 0.000 0.536 88 Y N 4.053 124.379 120.300 0.043 0.000 2.128 88 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 88 Y C 1.540 177.491 175.900 0.084 0.000 1.154 88 Y CA 2.250 60.381 58.100 0.050 0.000 1.149 88 Y CB 0.026 38.508 38.460 0.036 0.000 0.976 88 Y HN 0.622 nan 8.280 nan 0.000 0.505 89 N N -0.338 118.480 118.700 0.197 0.000 2.149 89 N HA -0.193 4.547 4.740 0.000 0.000 0.188 89 N C 1.056 176.693 175.510 0.212 0.000 1.019 89 N CA 1.426 54.577 53.050 0.169 0.000 0.857 89 N CB -0.117 38.469 38.487 0.166 0.000 0.997 89 N HN 0.359 nan 8.380 nan 0.000 0.426 90 D N 0.254 120.738 120.400 0.141 0.000 2.240 90 D HA -0.033 4.607 4.640 0.000 0.000 0.206 90 D C 1.327 177.581 176.300 -0.077 0.000 0.963 90 D CA 0.863 54.926 54.000 0.104 0.000 0.863 90 D CB -0.043 40.789 40.800 0.053 0.000 0.973 90 D HN 0.273 nan 8.370 nan 0.000 0.501 91 Q N -0.036 119.713 119.800 -0.085 0.000 2.360 91 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 91 Q C 1.369 177.244 176.000 -0.209 0.000 0.915 91 Q CA 0.153 55.866 55.803 -0.149 0.000 0.943 91 Q CB 0.451 29.138 28.738 -0.085 0.000 1.064 91 Q HN 0.136 nan 8.270 nan 0.000 0.511 92 S N -0.211 115.337 115.700 -0.254 0.000 2.575 92 S HA 0.159 4.629 4.470 0.000 0.000 0.215 92 S C 0.112 174.685 174.600 -0.045 0.000 0.966 92 S CA -0.542 57.459 58.200 -0.332 0.000 0.911 92 S CB -0.229 62.481 63.200 -0.816 0.000 0.780 92 S HN 0.347 nan 8.310 nan 0.000 0.514 93 F N -1.319 118.555 119.950 -0.127 0.000 2.645 93 F HA 0.879 5.406 4.527 0.000 0.000 0.310 93 F C -0.709 175.136 175.800 0.075 0.000 1.102 93 F CA -0.699 57.292 58.000 -0.015 0.000 0.952 93 F CB 1.399 40.442 39.000 0.071 0.000 1.326 93 F HN -0.044 nan 8.300 nan 0.000 0.456 94 T N 0.528 115.157 114.554 0.125 0.000 2.665 94 T HA 0.659 5.009 4.350 0.000 0.000 0.303 94 T C -2.159 172.678 174.700 0.228 0.000 1.334 94 T CA -0.719 61.392 62.100 0.019 0.000 1.011 94 T CB 1.704 70.580 68.868 0.013 0.000 1.573 94 T HN 1.147 nan 8.240 nan 0.000 0.492 95 K N 0.128 120.638 120.400 0.183 0.000 2.551 95 K HA 0.685 5.005 4.320 0.000 0.000 0.269 95 K C -2.220 174.537 176.600 0.261 0.000 0.949 95 K CA -1.084 55.333 56.287 0.215 0.000 0.849 95 K CB 1.915 34.502 32.500 0.145 0.000 1.411 95 K HN 0.560 nan 8.250 nan 0.000 0.432 96 W N 2.499 123.798 121.300 -0.001 0.000 3.097 96 W HA 0.382 5.042 4.660 0.000 0.000 0.335 96 W C -1.608 174.852 176.519 -0.099 0.000 1.114 96 W CA -0.795 56.491 57.345 -0.098 0.000 1.231 96 W CB 1.652 30.916 29.460 -0.326 0.000 1.388 96 W HN 0.751 nan 8.180 nan 0.000 0.485 97 N N 6.260 124.610 118.700 -0.582 0.000 2.402 97 N HA 0.203 4.943 4.740 0.000 0.000 0.252 97 N C 0.094 174.809 175.510 -1.325 0.000 1.118 97 N CA -0.250 52.415 53.050 -0.643 0.000 0.945 97 N CB 0.430 38.711 38.487 -0.345 0.000 1.147 97 N HN 0.423 nan 8.380 nan 0.000 0.495 98 I N 3.021 122.854 120.570 -1.228 0.000 2.775 98 I HA -0.103 4.067 4.170 0.000 0.000 0.290 98 I C 0.212 175.807 176.117 -0.870 0.000 1.203 98 I CA 0.387 60.799 61.300 -1.479 0.000 1.433 98 I CB 0.033 37.632 38.000 -0.669 0.000 1.354 98 I HN 0.713 nan 8.210 nan 0.000 0.579 99 N N 4.420 122.693 118.700 -0.713 0.000 3.322 99 N HA 0.284 5.024 4.740 0.000 0.000 0.233 99 N C -1.100 174.310 175.510 -0.168 0.000 1.399 99 N CA -0.878 51.973 53.050 -0.332 0.000 0.894 99 N CB 0.762 39.071 38.487 -0.296 0.000 1.440 99 N HN 0.435 nan 8.380 nan 0.000 0.503 100 L N 0.315 121.377 121.223 -0.269 0.000 3.017 100 L HA 0.320 4.660 4.340 0.000 0.000 0.255 100 L C 0.725 177.433 176.870 -0.270 0.000 1.247 100 L CA -0.183 54.488 54.840 -0.282 0.000 1.038 100 L CB -0.017 41.755 42.059 -0.479 0.000 1.380 100 L HN 0.604 nan 8.230 nan 0.000 0.548 101 Q N -0.352 119.282 119.800 -0.277 0.000 2.352 101 Q HA 0.053 4.393 4.340 0.000 0.000 0.212 101 Q C 1.034 176.877 176.000 -0.263 0.000 0.888 101 Q CA 0.342 55.937 55.803 -0.347 0.000 0.934 101 Q CB 0.763 29.209 28.738 -0.487 0.000 1.093 101 Q HN 0.567 nan 8.270 nan 0.000 0.523 102 E N 0.028 120.154 120.200 -0.122 0.000 2.371 102 E HA 0.045 4.395 4.350 0.000 0.000 0.194 102 E C 0.132 176.683 176.600 -0.081 0.000 1.012 102 E CA 0.454 56.818 56.400 -0.061 0.000 0.860 102 E CB 0.404 30.142 29.700 0.063 0.000 0.811 102 E HN 0.133 nan 8.360 nan 0.000 0.502 103 M N -0.166 119.373 119.600 -0.101 0.000 2.125 103 M HA 0.331 4.811 4.480 0.000 0.000 0.321 103 M C 0.572 176.834 176.300 -0.064 0.000 0.983 103 M CA -0.468 54.785 55.300 -0.079 0.000 0.934 103 M CB 1.221 33.767 32.600 -0.090 0.000 1.542 103 M HN -0.089 nan 8.290 nan 0.000 0.424 104 A N 3.271 126.093 122.820 0.003 0.000 1.917 104 A HA -0.202 4.118 4.320 0.000 0.000 0.219 104 A C 1.887 179.541 177.584 0.117 0.000 1.182 104 A CA 1.754 53.866 52.037 0.126 0.000 0.633 104 A CB -0.368 18.770 19.000 0.231 0.000 0.819 104 A HN 0.873 nan 8.150 nan 0.000 0.448 105 Q N -0.688 119.144 119.800 0.055 0.000 2.014 105 Q HA -0.235 4.105 4.340 0.000 0.000 0.207 105 Q C 2.198 178.216 176.000 0.030 0.000 0.993 105 Q CA 2.129 57.953 55.803 0.036 0.000 0.850 105 Q CB -0.510 28.232 28.738 0.005 0.000 0.916 105 Q HN 0.966 nan 8.270 nan 0.000 0.417 106 I N -2.093 118.496 120.570 0.032 0.000 2.716 106 I HA -0.081 4.089 4.170 0.000 0.000 0.259 106 I C 2.438 178.668 176.117 0.188 0.000 1.172 106 I CA 0.931 62.285 61.300 0.089 0.000 1.478 106 I CB -0.282 37.807 38.000 0.148 0.000 1.104 106 I HN -0.028 nan 8.210 nan 0.000 0.439 107 R N 1.576 122.121 120.500 0.076 0.000 2.083 107 R HA -0.199 4.141 4.340 0.000 0.000 0.237 107 R C 2.635 179.029 176.300 0.157 0.000 1.137 107 R CA 1.842 57.953 56.100 0.019 0.000 0.951 107 R CB -0.356 29.775 30.300 -0.281 0.000 0.851 107 R HN 0.390 nan 8.270 nan 0.000 0.434 108 R N 0.544 121.181 120.500 0.228 0.000 2.105 108 R HA -0.125 4.215 4.340 0.000 0.000 0.239 108 R C 1.985 178.409 176.300 0.208 0.000 1.135 108 R CA 1.799 58.076 56.100 0.296 0.000 0.967 108 R CB 0.039 30.491 30.300 0.253 0.000 0.861 108 R HN 0.224 nan 8.270 nan 0.000 0.442 109 K N -0.607 119.859 120.400 0.111 0.000 2.025 109 K HA -0.126 4.194 4.320 0.000 0.000 0.207 109 K C 1.983 178.655 176.600 0.120 0.000 1.049 109 K CA 1.432 57.724 56.287 0.009 0.000 0.933 109 K CB -0.210 32.024 32.500 -0.443 0.000 0.714 109 K HN 0.149 nan 8.250 nan 0.000 0.438 110 F N 1.999 122.043 119.950 0.157 0.000 2.186 110 F HA -0.097 4.430 4.527 0.000 0.000 0.299 110 F C 1.840 177.850 175.800 0.350 0.000 1.090 110 F CA 1.193 59.357 58.000 0.272 0.000 1.307 110 F CB -0.116 38.966 39.000 0.137 0.000 1.019 110 F HN 0.053 nan 8.300 nan 0.000 0.489 111 E N -0.348 120.108 120.200 0.427 0.000 2.505 111 E HA -0.079 4.271 4.350 0.000 0.000 0.197 111 E C 1.578 178.406 176.600 0.380 0.000 1.111 111 E CA 0.103 56.778 56.400 0.458 0.000 0.887 111 E CB -0.284 29.659 29.700 0.405 0.000 0.913 111 E HN 0.487 nan 8.360 nan 0.000 0.517 112 M N 0.065 119.730 119.600 0.109 0.000 2.561 112 M HA 0.128 4.608 4.480 0.000 0.000 0.238 112 M C -0.594 175.325 176.300 -0.635 0.000 1.131 112 M CA 0.490 55.619 55.300 -0.285 0.000 1.046 112 M CB 0.401 32.736 32.600 -0.443 0.000 1.532 112 M HN -0.043 nan 8.290 nan 0.000 0.497 113 F N -2.232 117.881 119.950 0.272 0.000 2.588 113 F HA 0.324 4.851 4.527 0.000 0.000 0.314 113 F C 1.197 177.176 175.800 0.298 0.000 1.069 113 F CA -0.875 57.276 58.000 0.251 0.000 0.931 113 F CB 1.160 40.327 39.000 0.278 0.000 1.260 113 F HN -0.303 nan 8.300 nan 0.000 0.465 114 T N -0.557 114.211 114.554 0.356 0.000 2.894 114 T HA 0.034 4.384 4.350 0.000 0.000 0.258 114 T C -0.597 174.079 174.700 -0.039 0.000 1.043 114 T CA 1.271 63.416 62.100 0.076 0.000 1.141 114 T CB -0.142 68.549 68.868 -0.296 0.000 0.873 114 T HN 0.314 nan 8.240 nan 0.000 0.449 115 Y N -0.023 120.574 120.300 0.494 0.000 2.499 115 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 115 Y C -0.235 176.036 175.900 0.619 0.000 0.987 115 Y CA -1.781 56.576 58.100 0.429 0.000 1.044 115 Y CB 1.709 40.278 38.460 0.181 0.000 1.245 115 Y HN 0.074 nan 8.280 nan 0.000 0.461 116 A N 2.539 125.803 122.820 0.741 0.000 2.520 116 A HA 0.851 5.171 4.320 0.000 0.000 0.298 116 A C -1.504 176.420 177.584 0.568 0.000 1.051 116 A CA -0.917 51.539 52.037 0.698 0.000 0.690 116 A CB 2.008 21.490 19.000 0.803 0.000 1.281 116 A HN 0.796 nan 8.150 nan 0.000 0.402 117 R N 1.370 122.107 120.500 0.395 0.000 2.513 117 R HA 0.769 5.109 4.340 0.000 0.000 0.301 117 R C -1.616 174.743 176.300 0.097 0.000 0.968 117 R CA -0.436 55.579 56.100 -0.142 0.000 0.872 117 R CB 0.929 31.043 30.300 -0.310 0.000 1.177 117 R HN 1.087 nan 8.270 nan 0.000 0.444 118 F N -0.270 119.771 119.950 0.151 0.000 2.741 118 F HA 0.483 5.010 4.527 0.000 0.000 0.311 118 F C -1.577 174.426 175.800 0.338 0.000 1.149 118 F CA -1.355 56.782 58.000 0.229 0.000 0.930 118 F CB 0.953 40.124 39.000 0.285 0.000 1.312 118 F HN 0.219 nan 8.300 nan 0.000 0.450 119 D N 0.859 121.547 120.400 0.481 0.000 2.277 119 D HA 0.580 5.220 4.640 0.000 0.000 0.250 119 D C -0.911 175.614 176.300 0.375 0.000 1.032 119 D CA -0.263 53.958 54.000 0.367 0.000 0.947 119 D CB 2.083 43.065 40.800 0.304 0.000 1.159 119 D HN 0.572 nan 8.370 nan 0.000 0.460 120 S N 0.166 116.030 115.700 0.273 0.000 2.532 120 S HA 0.345 4.815 4.470 0.000 0.000 0.301 120 S C -0.408 174.155 174.600 -0.062 0.000 1.083 120 S CA -0.830 57.438 58.200 0.113 0.000 1.025 120 S CB 2.166 65.543 63.200 0.295 0.000 1.056 120 S HN 0.410 nan 8.310 nan 0.000 0.494 121 E N 2.023 122.075 120.200 -0.246 0.000 2.165 121 E HA 0.476 4.826 4.350 0.000 0.000 0.266 121 E C -1.563 174.843 176.600 -0.323 0.000 0.889 121 E CA -0.580 55.677 56.400 -0.238 0.000 0.756 121 E CB 0.688 30.268 29.700 -0.200 0.000 1.131 121 E HN 0.361 nan 8.360 nan 0.000 0.411 122 I N 3.188 123.481 120.570 -0.461 0.000 2.404 122 I HA 0.277 4.447 4.170 0.000 0.000 0.293 122 I C -0.335 175.477 176.117 -0.507 0.000 0.992 122 I CA -0.181 60.816 61.300 -0.504 0.000 1.149 122 I CB 2.197 39.755 38.000 -0.737 0.000 1.315 122 I HN 0.402 nan 8.210 nan 0.000 0.446 123 T N 6.993 121.393 114.554 -0.257 0.000 2.848 123 T HA 0.646 4.996 4.350 0.000 0.000 0.285 123 T C -0.388 174.246 174.700 -0.109 0.000 0.995 123 T CA -0.640 61.354 62.100 -0.178 0.000 0.970 123 T CB 1.275 70.055 68.868 -0.147 0.000 0.976 123 T HN 0.315 nan 8.240 nan 0.000 0.441 124 M N 2.522 122.036 119.600 -0.142 0.000 2.364 124 M HA 0.552 5.032 4.480 0.000 0.000 0.334 124 M C -0.883 175.298 176.300 -0.199 0.000 1.107 124 M CA -0.988 54.203 55.300 -0.182 0.000 0.988 124 M CB 2.244 34.629 32.600 -0.360 0.000 1.673 124 M HN 0.229 nan 8.290 nan 0.000 0.441 125 V N 4.327 124.132 119.914 -0.181 0.000 2.266 125 V HA 0.375 4.495 4.120 0.000 0.000 0.271 125 V C -2.455 173.557 176.094 -0.137 0.000 1.032 125 V CA -1.505 60.641 62.300 -0.256 0.000 0.806 125 V CB 0.696 32.292 31.823 -0.379 0.000 1.052 125 V HN 0.622 nan 8.190 nan 0.000 0.449 126 P HA 0.442 nan 4.420 nan 0.000 0.290 126 P C -0.681 176.627 177.300 0.014 0.000 1.276 126 P CA -0.281 62.714 63.100 -0.175 0.000 0.808 126 P CB 1.249 32.635 31.700 -0.524 0.000 0.966 127 S N 0.966 116.714 115.700 0.079 0.000 2.647 127 S HA 0.505 4.975 4.470 0.000 0.000 0.300 127 S C -0.621 174.059 174.600 0.134 0.000 1.129 127 S CA -0.801 57.482 58.200 0.138 0.000 1.029 127 S CB 0.653 63.910 63.200 0.094 0.000 1.007 127 S HN 0.092 nan 8.310 nan 0.000 0.484 128 V N 2.688 122.704 119.914 0.169 0.000 2.333 128 V HA 0.680 4.800 4.120 0.000 0.000 0.274 128 V C 0.580 176.719 176.094 0.076 0.000 1.028 128 V CA -0.548 61.825 62.300 0.121 0.000 0.851 128 V CB 0.614 32.503 31.823 0.110 0.000 1.000 128 V HN 1.110 nan 8.190 nan 0.000 0.456 129 A N 4.412 127.267 122.820 0.057 0.000 2.309 129 A HA 0.738 5.058 4.320 0.000 0.000 0.290 129 A C 0.657 178.259 177.584 0.030 0.000 1.206 129 A CA -0.191 51.868 52.037 0.038 0.000 0.850 129 A CB 0.585 19.602 19.000 0.027 0.000 1.118 129 A HN 1.237 nan 8.150 nan 0.000 0.523 130 A N 3.361 126.190 122.820 0.015 0.000 2.671 130 A HA 0.339 4.659 4.320 0.000 0.000 0.306 130 A C 1.029 178.603 177.584 -0.017 0.000 1.473 130 A CA -0.353 51.684 52.037 0.001 0.000 1.155 130 A CB -0.314 18.672 19.000 -0.023 0.000 1.123 130 A HN 0.909 nan 8.150 nan 0.000 0.545 131 K N 0.701 121.104 120.400 0.005 0.000 2.097 131 K HA -0.096 4.224 4.320 0.000 0.000 0.205 131 K C 0.173 176.757 176.600 -0.026 0.000 1.050 131 K CA 1.532 57.818 56.287 -0.001 0.000 0.938 131 K CB 0.171 32.685 32.500 0.024 0.000 0.718 131 K HN 0.575 nan 8.250 nan 0.000 0.442 132 D N -1.758 118.619 120.400 -0.039 0.000 2.398 132 D HA 0.126 4.766 4.640 0.000 0.000 0.210 132 D C 1.024 177.117 176.300 -0.345 0.000 1.094 132 D CA 0.664 54.598 54.000 -0.110 0.000 0.839 132 D CB 1.401 42.222 40.800 0.035 0.000 0.963 132 D HN 0.364 nan 8.370 nan 0.000 0.506 133 G N -0.075 108.544 108.800 -0.302 0.000 3.131 133 G HA2 -0.170 3.790 3.960 0.000 0.000 0.198 133 G HA3 -0.170 3.790 3.960 0.000 0.000 0.198 133 G C 0.012 174.662 174.900 -0.417 0.000 1.435 133 G CA -0.643 44.195 45.100 -0.437 0.000 1.016 133 G HN 0.429 nan 8.290 nan 0.000 0.499 134 H N 0.256 119.196 119.070 -0.217 0.000 2.567 134 H HA 0.707 5.263 4.556 0.000 0.000 0.345 134 H C 1.477 176.835 175.328 0.050 0.000 1.169 134 H CA -0.209 55.836 56.048 -0.005 0.000 1.227 134 H CB 1.744 31.600 29.762 0.156 0.000 1.607 134 H HN 0.365 nan 8.280 nan 0.000 0.534 135 I N -1.549 119.117 120.570 0.161 0.000 4.181 135 I HA 0.442 4.612 4.170 0.000 0.000 0.331 135 I C 1.114 177.254 176.117 0.039 0.000 1.312 135 I CA 0.286 61.618 61.300 0.055 0.000 1.146 135 I CB 0.258 38.213 38.000 -0.076 0.000 1.074 135 I HN 0.822 nan 8.210 nan 0.000 0.402 136 G N 2.534 111.375 108.800 0.069 0.000 2.550 136 G HA2 -0.354 3.606 3.960 0.000 0.000 0.277 136 G HA3 -0.354 3.606 3.960 0.000 0.000 0.277 136 G C -0.170 174.789 174.900 0.098 0.000 1.190 136 G CA 0.564 45.700 45.100 0.061 0.000 0.971 136 G HN 0.780 nan 8.290 nan 0.000 0.559 137 H N 0.547 119.613 119.070 -0.007 0.000 2.725 137 H HA 0.497 5.053 4.556 0.000 0.000 0.283 137 H C -0.251 175.084 175.328 0.011 0.000 1.110 137 H CA -1.072 54.987 56.048 0.017 0.000 1.289 137 H CB 0.005 29.771 29.762 0.007 0.000 1.400 137 H HN 0.308 nan 8.280 nan 0.000 0.493 138 I N 6.231 126.715 120.570 -0.143 0.000 2.352 138 I HA 0.102 4.272 4.170 0.000 0.000 0.290 138 I C 0.026 175.982 176.117 -0.269 0.000 1.036 138 I CA -0.455 60.758 61.300 -0.145 0.000 1.336 138 I CB 1.256 39.251 38.000 -0.009 0.000 1.407 138 I HN 0.317 nan 8.210 nan 0.000 0.497 139 V N 7.374 127.159 119.914 -0.214 0.000 2.483 139 V HA 0.465 4.585 4.120 0.000 0.000 0.297 139 V C 0.158 176.256 176.094 0.007 0.000 1.027 139 V CA -0.670 61.542 62.300 -0.146 0.000 0.855 139 V CB 2.047 33.769 31.823 -0.167 0.000 0.995 139 V HN 0.571 nan 8.190 nan 0.000 0.424 140 M N 3.888 123.558 119.600 0.116 0.000 2.537 140 M HA 0.566 5.047 4.480 0.000 0.000 0.324 140 M C -0.504 175.659 176.300 -0.228 0.000 1.187 140 M CA -0.394 54.871 55.300 -0.057 0.000 0.993 140 M CB 1.673 34.264 32.600 -0.014 0.000 1.666 140 M HN 0.757 nan 8.290 nan 0.000 0.461 141 Q N 1.730 121.212 119.800 -0.530 0.000 2.292 141 Q HA 0.454 4.794 4.340 0.000 0.000 0.270 141 Q C -2.207 173.448 176.000 -0.575 0.000 1.024 141 Q CA -0.378 55.029 55.803 -0.661 0.000 0.768 141 Q CB 1.671 30.024 28.738 -0.642 0.000 1.250 141 Q HN 0.626 nan 8.270 nan 0.000 0.447 142 Y N 3.248 123.481 120.300 -0.112 0.000 2.334 142 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 142 Y C -0.139 175.777 175.900 0.026 0.000 0.960 142 Y CA -0.651 57.480 58.100 0.051 0.000 1.164 142 Y CB 1.638 40.158 38.460 0.101 0.000 1.155 142 Y HN 0.567 nan 8.280 nan 0.000 0.478 143 M N 4.504 124.248 119.600 0.240 0.000 2.227 143 M HA 0.395 4.875 4.480 0.000 0.000 0.335 143 M C -1.779 174.620 176.300 0.166 0.000 1.053 143 M CA -1.000 54.388 55.300 0.147 0.000 0.973 143 M CB 1.134 33.800 32.600 0.111 0.000 1.623 143 M HN 0.692 nan 8.290 nan 0.000 0.434 144 Y N 5.428 125.722 120.300 -0.010 0.000 2.404 144 Y HA 0.489 5.039 4.550 0.000 0.000 0.344 144 Y C -1.394 174.472 175.900 -0.056 0.000 0.995 144 Y CA -0.654 57.435 58.100 -0.019 0.000 1.201 144 Y CB 0.737 39.176 38.460 -0.035 0.000 1.151 144 Y HN 0.428 nan 8.280 nan 0.000 0.517 145 V N 10.249 129.884 119.914 -0.464 0.000 2.294 145 V HA 0.311 4.431 4.120 0.000 0.000 0.272 145 V C -2.179 173.490 176.094 -0.708 0.000 1.027 145 V CA -2.043 59.948 62.300 -0.514 0.000 0.823 145 V CB 0.726 32.363 31.823 -0.310 0.000 1.030 145 V HN 0.717 nan 8.190 nan 0.000 0.457 146 P HA 0.157 nan 4.420 nan 0.000 0.269 146 P C -2.494 174.620 177.300 -0.310 0.000 1.215 146 P CA -1.228 61.530 63.100 -0.570 0.000 0.780 146 P CB -0.192 31.278 31.700 -0.383 0.000 0.898 147 P HA -0.035 nan 4.420 nan 0.000 0.260 147 P C 0.897 178.115 177.300 -0.136 0.000 1.185 147 P CA 1.230 64.236 63.100 -0.157 0.000 0.763 147 P CB -0.078 31.549 31.700 -0.123 0.000 0.776 148 G N 2.297 111.020 108.800 -0.128 0.000 2.339 148 G HA2 -0.125 3.835 3.960 0.000 0.000 0.209 148 G HA3 -0.125 3.835 3.960 0.000 0.000 0.209 148 G C 0.340 175.173 174.900 -0.112 0.000 1.015 148 G CA 0.017 45.054 45.100 -0.104 0.000 0.635 148 G HN 0.837 nan 8.290 nan 0.000 0.499 149 A N 2.340 125.071 122.820 -0.149 0.000 2.445 149 A HA 0.618 4.938 4.320 0.000 0.000 0.242 149 A C -1.342 176.143 177.584 -0.165 0.000 1.075 149 A CA -0.164 51.777 52.037 -0.160 0.000 0.777 149 A CB -0.115 18.760 19.000 -0.209 0.000 1.013 149 A HN 0.379 nan 8.150 nan 0.000 0.493 150 P HA 0.186 nan 4.420 nan 0.000 0.267 150 P C -0.762 176.390 177.300 -0.246 0.000 1.209 150 P CA 0.439 63.441 63.100 -0.163 0.000 0.763 150 P CB 0.356 31.974 31.700 -0.135 0.000 0.816 151 I N 6.169 126.621 120.570 -0.197 0.000 2.342 151 I HA 0.185 4.356 4.170 0.000 0.000 0.291 151 I C -1.562 174.405 176.117 -0.249 0.000 1.010 151 I CA -2.438 58.726 61.300 -0.227 0.000 1.308 151 I CB 1.113 39.034 38.000 -0.131 0.000 1.400 151 I HN 0.191 nan 8.210 nan 0.000 0.488 152 P HA 0.025 nan 4.420 nan 0.000 0.268 152 P C 0.386 177.610 177.300 -0.126 0.000 1.204 152 P CA -0.015 62.807 63.100 -0.463 0.000 0.768 152 P CB 0.680 31.699 31.700 -1.135 0.000 0.842 153 T N -1.662 112.861 114.554 -0.053 0.000 3.054 153 T HA 0.169 4.519 4.350 0.000 0.000 0.255 153 T C 0.649 175.418 174.700 0.115 0.000 1.035 153 T CA 0.137 62.305 62.100 0.114 0.000 0.941 153 T CB -0.301 68.621 68.868 0.090 0.000 1.026 153 T HN 0.606 nan 8.240 nan 0.000 0.533 154 T N -0.556 113.877 114.554 -0.202 0.000 2.843 154 T HA 0.467 4.817 4.350 0.000 0.000 0.302 154 T C 0.706 175.030 174.700 -0.627 0.000 1.232 154 T CA -1.105 60.791 62.100 -0.340 0.000 1.009 154 T CB 2.160 71.005 68.868 -0.039 0.000 1.254 154 T HN 0.178 nan 8.240 nan 0.000 0.504 155 R N 0.195 120.325 120.500 -0.616 0.000 2.285 155 R HA 0.057 4.397 4.340 0.000 0.000 0.213 155 R C 0.083 176.237 176.300 -0.243 0.000 1.068 155 R CA 1.201 57.022 56.100 -0.465 0.000 1.004 155 R CB -0.283 29.889 30.300 -0.214 0.000 0.873 155 R HN 0.537 nan 8.270 nan 0.000 0.467 156 D N 0.711 121.097 120.400 -0.024 0.000 2.501 156 D HA 0.043 4.683 4.640 0.000 0.000 0.224 156 D C -0.620 175.806 176.300 0.209 0.000 1.202 156 D CA -0.185 53.861 54.000 0.077 0.000 0.829 156 D CB 0.091 40.918 40.800 0.046 0.000 1.023 156 D HN 0.244 nan 8.370 nan 0.000 0.499 157 D N 0.878 121.451 120.400 0.288 0.000 2.506 157 D HA -0.138 4.502 4.640 0.000 0.000 0.234 157 D C 1.376 177.790 176.300 0.189 0.000 1.143 157 D CA -0.029 54.073 54.000 0.170 0.000 0.871 157 D CB 0.968 41.726 40.800 -0.070 0.000 1.190 157 D HN 0.165 nan 8.370 nan 0.000 0.459 158 Y N 2.737 123.049 120.300 0.019 0.000 2.403 158 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 158 Y C 1.802 177.695 175.900 -0.013 0.000 1.143 158 Y CA 1.099 59.213 58.100 0.023 0.000 1.257 158 Y CB -0.751 37.709 38.460 -0.000 0.000 0.984 158 Y HN 0.333 nan 8.280 nan 0.000 0.550 159 A N 0.383 122.678 122.820 -0.875 0.000 2.024 159 A HA -0.165 4.155 4.320 0.000 0.000 0.220 159 A C 1.764 179.073 177.584 -0.459 0.000 1.164 159 A CA 1.360 52.877 52.037 -0.867 0.000 0.643 159 A CB -1.621 16.869 19.000 -0.851 0.000 0.806 159 A HN 0.772 nan 8.150 nan 0.000 0.451 160 W N 0.025 121.210 121.300 -0.190 0.000 2.611 160 W HA -0.074 4.587 4.660 0.000 0.000 0.251 160 W C 2.276 178.783 176.519 -0.020 0.000 1.265 160 W CA 0.807 58.098 57.345 -0.091 0.000 1.295 160 W CB -0.126 29.295 29.460 -0.065 0.000 1.129 160 W HN 0.450 nan 8.180 nan 0.000 0.630 161 Q N -0.024 119.862 119.800 0.143 0.000 2.234 161 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 161 Q C 1.454 177.526 176.000 0.119 0.000 0.980 161 Q CA 1.338 57.219 55.803 0.131 0.000 0.869 161 Q CB -0.376 28.417 28.738 0.091 0.000 0.912 161 Q HN 0.030 nan 8.270 nan 0.000 0.436 162 S N -0.798 114.939 115.700 0.062 0.000 3.614 162 S HA -0.199 4.271 4.470 0.000 0.000 0.360 162 S C 0.925 175.556 174.600 0.051 0.000 1.023 162 S CA 0.179 58.411 58.200 0.054 0.000 1.114 162 S CB -1.287 61.998 63.200 0.142 0.000 0.907 162 S HN 0.762 nan 8.310 nan 0.000 0.470 163 G N -0.390 108.425 108.800 0.025 0.000 2.479 163 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 163 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 163 G C 1.062 175.975 174.900 0.022 0.000 1.115 163 G CA 1.580 46.699 45.100 0.032 0.000 0.757 163 G HN 0.666 nan 8.290 nan 0.000 0.560 164 T N -1.082 113.475 114.554 0.004 0.000 3.105 164 T HA 0.112 4.462 4.350 0.000 0.000 0.257 164 T C 0.800 175.499 174.700 -0.003 0.000 0.949 164 T CA -0.571 61.530 62.100 0.001 0.000 0.959 164 T CB 0.250 69.110 68.868 -0.013 0.000 1.205 164 T HN 0.237 nan 8.240 nan 0.000 0.496 165 N N 1.519 120.203 118.700 -0.026 0.000 2.381 165 N HA 0.444 5.184 4.740 0.000 0.000 0.241 165 N C -0.330 175.193 175.510 0.022 0.000 1.279 165 N CA -0.289 52.743 53.050 -0.030 0.000 0.896 165 N CB 0.477 38.913 38.487 -0.086 0.000 1.118 165 N HN 0.328 nan 8.380 nan 0.000 0.438 166 A N 1.092 123.941 122.820 0.048 0.000 2.302 166 A HA 0.374 4.694 4.320 0.000 0.000 0.295 166 A C -0.330 177.267 177.584 0.021 0.000 1.235 166 A CA -0.233 51.827 52.037 0.038 0.000 0.876 166 A CB 0.385 19.396 19.000 0.019 0.000 1.133 166 A HN 0.475 nan 8.150 nan 0.000 0.533 167 S N 0.817 116.537 115.700 0.034 0.000 2.532 167 S HA 0.644 5.114 4.470 0.000 0.000 0.301 167 S C -0.596 174.000 174.600 -0.007 0.000 1.083 167 S CA -0.463 57.728 58.200 -0.014 0.000 1.025 167 S CB 1.693 64.880 63.200 -0.021 0.000 1.056 167 S HN 0.590 nan 8.310 nan 0.000 0.494 168 V N 3.489 123.371 119.914 -0.054 0.000 2.444 168 V HA 0.519 4.639 4.120 0.000 0.000 0.294 168 V C -1.333 174.802 176.094 0.068 0.000 1.022 168 V CA -0.563 61.803 62.300 0.111 0.000 0.850 168 V CB 1.021 32.951 31.823 0.178 0.000 0.992 168 V HN 0.780 nan 8.190 nan 0.000 0.426 169 F N 3.645 123.739 119.950 0.239 0.000 2.436 169 F HA 0.563 5.090 4.527 0.000 0.000 0.340 169 F C -0.280 175.713 175.800 0.322 0.000 1.113 169 F CA -0.367 57.764 58.000 0.218 0.000 1.022 169 F CB 1.478 40.547 39.000 0.115 0.000 1.128 169 F HN 0.591 nan 8.300 nan 0.000 0.466 170 W N 5.120 126.591 121.300 0.285 0.000 2.736 170 W HA 0.530 5.190 4.660 0.000 0.000 0.335 170 W C -1.416 175.207 176.519 0.173 0.000 1.059 170 W CA -0.888 56.606 57.345 0.249 0.000 1.226 170 W CB 1.348 31.005 29.460 0.327 0.000 1.416 170 W HN 0.461 nan 8.180 nan 0.000 0.505 171 Q N 5.106 124.492 119.800 -0.690 0.000 2.322 171 Q HA 0.139 4.479 4.340 0.000 0.000 0.265 171 Q C -0.001 175.149 176.000 -1.417 0.000 0.985 171 Q CA -0.721 54.639 55.803 -0.738 0.000 0.849 171 Q CB 0.894 29.446 28.738 -0.310 0.000 1.274 171 Q HN 0.650 nan 8.270 nan 0.000 0.449 172 H N 3.279 121.584 119.070 -1.275 0.000 3.094 172 H HA 0.009 4.565 4.556 0.000 0.000 0.320 172 H C 0.628 175.679 175.328 -0.462 0.000 1.000 172 H CA 2.195 57.630 56.048 -1.021 0.000 1.413 172 H CB 0.484 30.035 29.762 -0.352 0.000 1.405 172 H HN 0.975 nan 8.280 nan 0.000 0.586 173 G N 4.222 112.609 108.800 -0.688 0.000 2.284 173 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 173 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 173 G C 0.145 174.894 174.900 -0.252 0.000 1.009 173 G CA 0.053 44.841 45.100 -0.520 0.000 0.625 173 G HN 0.660 nan 8.290 nan 0.000 0.501 174 Q N 1.699 121.343 119.800 -0.259 0.000 2.312 174 Q HA 0.440 4.780 4.340 0.000 0.000 0.236 174 Q C -2.011 174.053 176.000 0.107 0.000 0.965 174 Q CA -1.434 54.315 55.803 -0.090 0.000 0.894 174 Q CB 0.866 29.528 28.738 -0.126 0.000 1.225 174 Q HN 0.363 nan 8.270 nan 0.000 0.478 175 P HA -0.009 nan 4.420 nan 0.000 0.269 175 P C -0.522 176.837 177.300 0.097 0.000 1.217 175 P CA 0.047 63.114 63.100 -0.056 0.000 0.783 175 P CB 0.223 31.922 31.700 -0.001 0.000 0.898 176 F N 1.802 121.845 119.950 0.155 0.000 2.612 176 F HA 0.067 4.594 4.527 0.000 0.000 0.389 176 F C -0.965 174.852 175.800 0.029 0.000 1.055 176 F CA -1.133 56.864 58.000 -0.005 0.000 1.232 176 F CB -1.319 37.632 39.000 -0.083 0.000 1.044 176 F HN 0.229 nan 8.300 nan 0.000 0.560 177 P HA 0.200 nan 4.420 nan 0.000 0.271 177 P C -0.746 176.631 177.300 0.129 0.000 1.218 177 P CA -0.416 62.807 63.100 0.206 0.000 0.780 177 P CB 1.186 33.016 31.700 0.216 0.000 0.901 178 R N 2.273 122.874 120.500 0.169 0.000 2.561 178 R HA 0.549 4.889 4.340 0.000 0.000 0.266 178 R C -1.560 174.825 176.300 0.143 0.000 1.091 178 R CA -0.603 55.510 56.100 0.021 0.000 0.927 178 R CB 1.015 31.316 30.300 0.000 0.000 1.240 178 R HN 0.503 nan 8.270 nan 0.000 0.449 179 F N -0.527 119.445 119.950 0.037 0.000 2.711 179 F HA 0.703 5.230 4.527 0.000 0.000 0.313 179 F C -1.293 174.524 175.800 0.029 0.000 1.141 179 F CA -0.995 57.031 58.000 0.044 0.000 0.941 179 F CB 1.714 40.745 39.000 0.052 0.000 1.349 179 F HN 0.237 nan 8.300 nan 0.000 0.464 180 S N 1.113 116.963 115.700 0.250 0.000 2.578 180 S HA 0.843 5.313 4.470 0.000 0.000 0.301 180 S C -1.051 173.691 174.600 0.237 0.000 1.091 180 S CA -0.728 57.565 58.200 0.154 0.000 1.032 180 S CB 1.631 64.908 63.200 0.129 0.000 1.064 180 S HN 0.581 nan 8.310 nan 0.000 0.508 181 L N 3.131 124.461 121.223 0.179 0.000 2.385 181 L HA 0.511 4.851 4.340 0.000 0.000 0.273 181 L C -2.481 174.490 176.870 0.168 0.000 0.990 181 L CA -2.170 52.770 54.840 0.167 0.000 0.821 181 L CB 2.202 44.343 42.059 0.136 0.000 1.279 181 L HN 0.394 nan 8.230 nan 0.000 0.412 182 P HA 0.049 nan 4.420 nan 0.000 0.274 182 P C -0.561 176.850 177.300 0.185 0.000 1.246 182 P CA -0.453 62.751 63.100 0.174 0.000 0.795 182 P CB 0.430 32.210 31.700 0.133 0.000 1.006 183 F N 1.708 121.683 119.950 0.041 0.000 2.539 183 F HA -0.016 4.511 4.527 0.000 0.000 0.393 183 F C 0.777 176.549 175.800 -0.047 0.000 1.032 183 F CA 0.226 58.186 58.000 -0.066 0.000 1.120 183 F CB -0.408 38.493 39.000 -0.165 0.000 1.014 183 F HN 0.121 nan 8.300 nan 0.000 0.546 184 L N 3.850 124.838 121.223 -0.392 0.000 2.446 184 L HA 0.043 4.383 4.340 0.000 0.000 0.219 184 L C 1.522 178.110 176.870 -0.470 0.000 1.116 184 L CA 0.157 54.812 54.840 -0.308 0.000 0.844 184 L CB -0.756 41.271 42.059 -0.053 0.000 0.970 184 L HN 0.589 nan 8.230 nan 0.000 0.457 185 S N 0.764 115.876 115.700 -0.980 0.000 2.573 185 S HA 0.086 4.556 4.470 0.000 0.000 0.277 185 S C 1.351 175.710 174.600 -0.401 0.000 1.346 185 S CA -0.419 57.405 58.200 -0.627 0.000 1.034 185 S CB 0.634 63.408 63.200 -0.709 0.000 0.879 185 S HN 0.336 nan 8.310 nan 0.000 0.528 186 I N 0.955 121.416 120.570 -0.182 0.000 3.419 186 I HA 0.373 4.543 4.170 0.000 0.000 0.286 186 I C 0.781 176.865 176.117 -0.055 0.000 1.268 186 I CA -0.199 61.042 61.300 -0.098 0.000 1.414 186 I CB -0.454 37.510 38.000 -0.060 0.000 1.074 186 I HN 0.431 nan 8.210 nan 0.000 0.457 187 A N 0.855 123.646 122.820 -0.047 0.000 2.326 187 A HA 0.599 4.919 4.320 0.000 0.000 0.303 187 A C 1.157 178.769 177.584 0.046 0.000 1.164 187 A CA -0.226 51.807 52.037 -0.005 0.000 0.929 187 A CB 0.858 19.869 19.000 0.017 0.000 1.363 187 A HN 0.134 nan 8.150 nan 0.000 0.498 188 S N -0.889 114.796 115.700 -0.026 0.000 2.527 188 S HA 0.430 4.900 4.470 0.000 0.000 0.222 188 S C 0.569 175.092 174.600 -0.128 0.000 0.985 188 S CA 0.777 58.949 58.200 -0.047 0.000 0.921 188 S CB -0.211 62.867 63.200 -0.204 0.000 0.772 188 S HN 1.260 nan 8.310 nan 0.000 0.529 189 A N 0.128 122.908 122.820 -0.066 0.000 2.610 189 A HA 0.690 5.010 4.320 0.000 0.000 0.291 189 A C -1.849 175.776 177.584 0.068 0.000 1.086 189 A CA -0.774 51.214 52.037 -0.081 0.000 0.677 189 A CB 0.527 19.352 19.000 -0.291 0.000 1.278 189 A HN 0.130 nan 8.150 nan 0.000 0.414 190 Y N -0.104 120.363 120.300 0.279 0.000 2.309 190 Y HA 0.440 4.990 4.550 0.000 0.000 0.327 190 Y C -0.269 175.761 175.900 0.216 0.000 1.172 190 Y CA 0.220 58.439 58.100 0.199 0.000 1.280 190 Y CB 0.414 38.972 38.460 0.164 0.000 1.234 190 Y HN 0.520 nan 8.280 nan 0.000 0.512 191 Y N 3.059 123.587 120.300 0.380 0.000 2.350 191 Y HA 0.096 4.646 4.550 0.000 0.000 0.340 191 Y C 1.046 177.072 175.900 0.209 0.000 1.006 191 Y CA -0.436 57.867 58.100 0.339 0.000 1.166 191 Y CB 0.883 39.479 38.460 0.228 0.000 1.168 191 Y HN 0.582 nan 8.280 nan 0.000 0.502 192 M N 2.401 122.209 119.600 0.347 0.000 2.486 192 M HA 0.135 4.615 4.480 0.000 0.000 0.264 192 M C -0.687 175.457 176.300 -0.259 0.000 1.125 192 M CA 0.803 56.170 55.300 0.113 0.000 1.144 192 M CB -0.153 32.630 32.600 0.305 0.000 1.353 192 M HN 0.428 nan 8.290 nan 0.000 0.466 193 F N -1.289 118.776 119.950 0.191 0.000 2.588 193 F HA 0.435 4.962 4.527 0.000 0.000 0.310 193 F C -0.942 174.990 175.800 0.221 0.000 1.082 193 F CA -1.248 56.832 58.000 0.133 0.000 0.929 193 F CB 1.663 40.701 39.000 0.063 0.000 1.254 193 F HN -0.122 nan 8.300 nan 0.000 0.455 194 Y N 1.931 122.265 120.300 0.056 0.000 2.294 194 Y HA 0.269 4.819 4.550 0.000 0.000 0.329 194 Y C -0.821 174.944 175.900 -0.224 0.000 1.135 194 Y CA -1.371 56.663 58.100 -0.110 0.000 1.213 194 Y CB 0.909 39.168 38.460 -0.334 0.000 1.141 194 Y HN 0.565 nan 8.280 nan 0.000 0.446 195 D N 3.804 123.975 120.400 -0.382 0.000 2.801 195 D HA 0.433 5.073 4.640 0.000 0.000 0.232 195 D C 0.056 176.114 176.300 -0.403 0.000 1.128 195 D CA 0.720 54.565 54.000 -0.260 0.000 1.003 195 D CB -0.284 40.503 40.800 -0.021 0.000 1.110 195 D HN 0.772 nan 8.370 nan 0.000 0.477 196 G N 0.278 108.637 108.800 -0.735 0.000 2.682 196 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 196 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 196 G C -1.728 173.053 174.900 -0.199 0.000 1.425 196 G CA -0.658 44.135 45.100 -0.511 0.000 0.807 196 G HN 0.109 nan 8.290 nan 0.000 0.482 197 Y N -0.765 119.621 120.300 0.142 0.000 2.633 197 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 197 Y C 0.474 176.458 175.900 0.139 0.000 1.045 197 Y CA -0.879 57.328 58.100 0.178 0.000 1.098 197 Y CB 2.022 40.553 38.460 0.119 0.000 1.296 197 Y HN 0.546 nan 8.280 nan 0.000 0.494 198 D N -1.080 119.469 120.400 0.249 0.000 2.336 198 D HA 0.388 5.028 4.640 0.000 0.000 0.228 198 D C 0.421 176.777 176.300 0.092 0.000 1.120 198 D CA 0.301 54.375 54.000 0.124 0.000 0.839 198 D CB 0.174 41.003 40.800 0.048 0.000 0.932 198 D HN 0.692 nan 8.370 nan 0.000 0.509 199 G N 0.204 109.076 108.800 0.119 0.000 2.428 199 G HA2 0.353 4.313 3.960 0.000 0.000 0.304 199 G HA3 0.353 4.313 3.960 0.000 0.000 0.304 199 G C -1.527 173.375 174.900 0.003 0.000 1.303 199 G CA -0.375 44.749 45.100 0.040 0.000 0.825 199 G HN 0.075 nan 8.290 nan 0.000 0.484 200 D N -0.665 119.705 120.400 -0.049 0.000 2.623 200 D HA 0.301 4.941 4.640 0.000 0.000 0.252 200 D C 0.868 177.099 176.300 -0.116 0.000 1.294 200 D CA 0.310 54.251 54.000 -0.098 0.000 0.824 200 D CB 0.324 41.090 40.800 -0.057 0.000 1.070 200 D HN 0.615 nan 8.370 nan 0.000 0.487 201 T N -3.198 111.275 114.554 -0.135 0.000 2.949 201 T HA 0.324 4.674 4.350 0.000 0.000 0.287 201 T C 1.239 175.835 174.700 -0.173 0.000 1.034 201 T CA -0.880 61.141 62.100 -0.131 0.000 1.018 201 T CB 0.761 69.504 68.868 -0.208 0.000 1.135 201 T HN 0.078 nan 8.240 nan 0.000 0.532 202 Y N 0.834 121.084 120.300 -0.083 0.000 2.384 202 Y HA 0.065 4.615 4.550 0.000 0.000 0.289 202 Y C 1.700 177.579 175.900 -0.035 0.000 1.152 202 Y CA 1.145 59.200 58.100 -0.074 0.000 1.258 202 Y CB -0.793 37.635 38.460 -0.053 0.000 0.979 202 Y HN 0.713 nan 8.280 nan 0.000 0.549 203 K N 0.436 120.411 120.400 -0.708 0.000 2.397 203 K HA 0.323 4.643 4.320 0.000 0.000 0.202 203 K C -0.126 176.368 176.600 -0.176 0.000 1.022 203 K CA -0.024 56.011 56.287 -0.420 0.000 1.141 203 K CB 0.270 32.415 32.500 -0.592 0.000 0.857 203 K HN 0.020 nan 8.250 nan 0.000 0.514 204 S N 1.833 117.472 115.700 -0.102 0.000 2.565 204 S HA 0.193 4.663 4.470 0.000 0.000 0.276 204 S C -0.013 174.718 174.600 0.218 0.000 1.326 204 S CA -0.695 57.533 58.200 0.048 0.000 1.045 204 S CB 0.797 64.037 63.200 0.066 0.000 0.918 204 S HN 0.279 nan 8.310 nan 0.000 0.505 205 R N 1.028 121.633 120.500 0.175 0.000 2.641 205 R HA 0.277 4.617 4.340 0.000 0.000 0.269 205 R C -0.901 175.518 176.300 0.198 0.000 1.074 205 R CA -0.222 55.970 56.100 0.154 0.000 1.133 205 R CB 0.385 30.711 30.300 0.042 0.000 1.029 205 R HN 0.624 nan 8.270 nan 0.000 0.488 206 Y N 0.391 120.628 120.300 -0.105 0.000 2.446 206 Y HA 0.492 5.042 4.550 0.000 0.000 0.345 206 Y C 0.259 176.039 175.900 -0.200 0.000 0.984 206 Y CA 0.374 58.221 58.100 -0.421 0.000 1.058 206 Y CB 1.740 39.894 38.460 -0.511 0.000 1.220 206 Y HN 0.886 nan 8.280 nan 0.000 0.455 207 G N 2.195 110.604 108.800 -0.652 0.000 2.610 207 G HA2 -0.210 3.750 3.960 0.000 0.000 0.304 207 G HA3 -0.210 3.750 3.960 0.000 0.000 0.304 207 G C 0.558 175.366 174.900 -0.153 0.000 1.309 207 G CA -0.097 44.736 45.100 -0.445 0.000 0.906 207 G HN 1.328 nan 8.290 nan 0.000 0.521 208 T N -1.959 112.519 114.554 -0.126 0.000 3.025 208 T HA -0.023 4.327 4.350 0.000 0.000 0.270 208 T C 2.364 176.859 174.700 -0.343 0.000 1.126 208 T CA 2.237 64.242 62.100 -0.157 0.000 1.105 208 T CB -0.027 68.844 68.868 0.005 0.000 0.884 208 T HN 1.673 nan 8.240 nan 0.000 0.522 209 V N 0.930 120.584 119.914 -0.433 0.000 2.594 209 V HA -0.096 4.024 4.120 0.000 0.000 0.253 209 V C 2.490 178.343 176.094 -0.401 0.000 1.069 209 V CA 1.314 63.221 62.300 -0.655 0.000 1.082 209 V CB -0.476 31.092 31.823 -0.424 0.000 0.680 209 V HN 0.510 nan 8.190 nan 0.000 0.469 210 V N 0.728 120.459 119.914 -0.306 0.000 2.453 210 V HA -0.147 3.973 4.120 0.000 0.000 0.247 210 V C 2.502 178.394 176.094 -0.336 0.000 1.048 210 V CA 2.401 64.547 62.300 -0.257 0.000 1.049 210 V CB -0.649 31.072 31.823 -0.171 0.000 0.672 210 V HN 0.834 nan 8.190 nan 0.000 0.457 211 T N -3.265 111.015 114.554 -0.456 0.000 3.000 211 T HA 0.103 4.453 4.350 0.000 0.000 0.248 211 T C 0.837 175.414 174.700 -0.205 0.000 1.034 211 T CA 0.049 61.909 62.100 -0.399 0.000 1.060 211 T CB -0.154 68.314 68.868 -0.667 0.000 0.983 211 T HN 0.359 nan 8.240 nan 0.000 0.482 212 N N 2.997 121.568 118.700 -0.214 0.000 3.209 212 N HA 0.281 5.021 4.740 0.000 0.000 0.309 212 N C -1.273 174.136 175.510 -0.168 0.000 1.384 212 N CA -0.239 52.730 53.050 -0.135 0.000 1.173 212 N CB 0.349 38.799 38.487 -0.062 0.000 1.460 212 N HN 0.387 nan 8.380 nan 0.000 0.534 213 D N 0.850 121.154 120.400 -0.161 0.000 2.359 213 D HA 0.180 4.820 4.640 0.000 0.000 0.230 213 D C 0.515 176.745 176.300 -0.117 0.000 1.118 213 D CA -0.289 53.617 54.000 -0.157 0.000 0.844 213 D CB 0.801 41.510 40.800 -0.152 0.000 1.059 213 D HN -0.021 nan 8.370 nan 0.000 0.493 214 M N 2.175 121.700 119.600 -0.125 0.000 2.333 214 M HA 0.304 4.784 4.480 0.000 0.000 0.257 214 M C 1.072 177.385 176.300 0.020 0.000 1.078 214 M CA -0.184 55.079 55.300 -0.062 0.000 1.005 214 M CB -0.474 32.053 32.600 -0.121 0.000 1.444 214 M HN 0.576 nan 8.290 nan 0.000 0.496 215 G N 0.683 109.435 108.800 -0.080 0.000 2.512 215 G HA2 -0.150 3.810 3.960 0.000 0.000 0.210 215 G HA3 -0.150 3.810 3.960 0.000 0.000 0.210 215 G C -0.711 174.109 174.900 -0.134 0.000 1.295 215 G CA -0.537 44.496 45.100 -0.111 0.000 0.934 215 G HN 0.266 nan 8.290 nan 0.000 0.554 216 T N 0.123 114.602 114.554 -0.124 0.000 2.893 216 T HA 0.579 4.929 4.350 0.000 0.000 0.293 216 T C -0.880 173.844 174.700 0.041 0.000 1.027 216 T CA -0.314 61.730 62.100 -0.092 0.000 0.988 216 T CB 2.000 70.806 68.868 -0.104 0.000 1.043 216 T HN 1.220 nan 8.240 nan 0.000 0.461 217 L N 2.733 124.031 121.223 0.125 0.000 2.265 217 L HA 0.628 4.968 4.340 0.000 0.000 0.289 217 L C -1.015 176.010 176.870 0.259 0.000 1.033 217 L CA -0.374 54.625 54.840 0.265 0.000 0.814 217 L CB 0.100 42.390 42.059 0.385 0.000 1.203 217 L HN 0.809 nan 8.230 nan 0.000 0.423 218 C N 3.300 122.741 119.300 0.234 0.000 2.281 218 C HA 0.758 5.218 4.460 0.000 0.000 0.325 218 C C 0.269 175.543 174.990 0.474 0.000 1.282 218 C CA -0.535 58.657 59.018 0.291 0.000 1.640 218 C CB 0.471 28.233 27.740 0.036 0.000 2.288 218 C HN 0.911 nan 8.230 nan 0.000 0.507 219 S N 2.465 118.444 115.700 0.465 0.000 2.578 219 S HA 0.893 5.363 4.470 0.000 0.000 0.301 219 S C -0.410 174.283 174.600 0.155 0.000 1.091 219 S CA -0.826 57.531 58.200 0.262 0.000 1.032 219 S CB 1.564 64.901 63.200 0.228 0.000 1.064 219 S HN 0.899 nan 8.310 nan 0.000 0.508 220 R N 0.388 120.762 120.500 -0.210 0.000 2.629 220 R HA 0.506 4.846 4.340 0.000 0.000 0.266 220 R C -1.956 174.152 176.300 -0.321 0.000 1.051 220 R CA -0.746 55.152 56.100 -0.336 0.000 0.895 220 R CB 0.481 30.216 30.300 -0.941 0.000 1.246 220 R HN 0.562 nan 8.270 nan 0.000 0.459 221 I N 3.864 124.305 120.570 -0.214 0.000 2.379 221 I HA 0.074 4.244 4.170 0.000 0.000 0.290 221 I C 1.234 177.276 176.117 -0.125 0.000 1.063 221 I CA -0.546 60.683 61.300 -0.119 0.000 1.351 221 I CB 1.758 39.738 38.000 -0.033 0.000 1.410 221 I HN 0.552 nan 8.210 nan 0.000 0.505 222 V N 4.422 124.273 119.914 -0.104 0.000 2.453 222 V HA -0.141 3.979 4.120 0.000 0.000 0.247 222 V C 1.235 177.323 176.094 -0.010 0.000 1.048 222 V CA 1.244 63.502 62.300 -0.071 0.000 1.049 222 V CB -0.690 31.149 31.823 0.026 0.000 0.672 222 V HN 0.799 nan 8.190 nan 0.000 0.457 223 T N 2.124 116.683 114.554 0.009 0.000 2.934 223 T HA 0.158 4.508 4.350 0.000 0.000 0.306 223 T C 0.608 175.364 174.700 0.094 0.000 1.042 223 T CA 0.287 62.405 62.100 0.030 0.000 1.145 223 T CB 0.482 69.358 68.868 0.013 0.000 0.982 223 T HN 0.660 nan 8.240 nan 0.000 0.544 224 S N 2.072 117.789 115.700 0.028 0.000 2.634 224 S HA 0.208 4.678 4.470 0.000 0.000 0.261 224 S C 0.208 174.646 174.600 -0.270 0.000 1.271 224 S CA -1.114 57.079 58.200 -0.012 0.000 0.985 224 S CB 0.344 63.522 63.200 -0.037 0.000 0.968 224 S HN 0.792 nan 8.310 nan 0.000 0.568 225 E N 0.522 120.357 120.200 -0.608 0.000 2.608 225 E HA -0.054 4.296 4.350 0.000 0.000 0.259 225 E C -0.255 176.033 176.600 -0.520 0.000 0.951 225 E CA 0.488 56.231 56.400 -1.096 0.000 0.945 225 E CB 0.235 29.491 29.700 -0.740 0.000 0.916 225 E HN 0.540 nan 8.360 nan 0.000 0.477 226 Q N 2.940 122.471 119.800 -0.449 0.000 2.359 226 Q HA 0.170 4.510 4.340 0.000 0.000 0.275 226 Q C 0.537 176.421 176.000 -0.193 0.000 1.082 226 Q CA -0.821 54.848 55.803 -0.223 0.000 0.849 226 Q CB 1.449 30.119 28.738 -0.114 0.000 1.377 226 Q HN 0.604 nan 8.270 nan 0.000 0.452 227 L N 0.821 121.915 121.223 -0.214 0.000 1.989 227 L HA -0.118 4.222 4.340 0.000 0.000 0.211 227 L C 0.276 177.014 176.870 -0.221 0.000 1.071 227 L CA 2.003 56.679 54.840 -0.274 0.000 0.749 227 L CB -0.320 41.471 42.059 -0.447 0.000 0.890 227 L HN 0.554 nan 8.230 nan 0.000 0.431 228 H N 0.147 119.230 119.070 0.021 0.000 2.620 228 H HA 0.274 4.830 4.556 0.000 0.000 0.313 228 H C -0.165 175.189 175.328 0.044 0.000 1.075 228 H CA -0.642 55.431 56.048 0.041 0.000 1.397 228 H CB 0.525 30.331 29.762 0.074 0.000 1.446 228 H HN 0.147 nan 8.280 nan 0.000 0.493 229 K N 2.420 122.928 120.400 0.181 0.000 2.237 229 K HA 0.300 4.620 4.320 0.000 0.000 0.270 229 K C -0.323 176.350 176.600 0.121 0.000 1.015 229 K CA -0.480 55.891 56.287 0.140 0.000 0.949 229 K CB 1.029 33.597 32.500 0.114 0.000 0.976 229 K HN 0.372 nan 8.250 nan 0.000 0.472 230 V N -1.270 118.716 119.914 0.119 0.000 3.102 230 V HA 0.555 4.675 4.120 0.000 0.000 0.312 230 V C -1.096 175.040 176.094 0.071 0.000 1.135 230 V CA -1.066 61.287 62.300 0.089 0.000 1.022 230 V CB 1.901 33.780 31.823 0.093 0.000 1.056 230 V HN 0.764 nan 8.190 nan 0.000 0.436 231 K N 1.843 122.275 120.400 0.052 0.000 2.559 231 K HA 0.691 5.011 4.320 0.000 0.000 0.249 231 K C -1.725 174.901 176.600 0.042 0.000 0.958 231 K CA -0.535 55.773 56.287 0.036 0.000 0.901 231 K CB 1.882 34.395 32.500 0.021 0.000 1.124 231 K HN 0.726 nan 8.250 nan 0.000 0.437 232 V N 4.800 124.741 119.914 0.045 0.000 2.364 232 V HA 0.279 4.399 4.120 0.000 0.000 0.272 232 V C -0.325 175.792 176.094 0.037 0.000 1.036 232 V CA -0.809 61.530 62.300 0.065 0.000 0.880 232 V CB 1.335 33.214 31.823 0.093 0.000 0.991 232 V HN 0.467 nan 8.190 nan 0.000 0.460 233 V N 4.264 124.193 119.914 0.026 0.000 2.357 233 V HA 0.409 4.529 4.120 0.000 0.000 0.284 233 V C 0.277 176.358 176.094 -0.022 0.000 1.018 233 V CA -0.270 62.017 62.300 -0.020 0.000 0.841 233 V CB 1.844 33.641 31.823 -0.045 0.000 0.991 233 V HN 0.906 nan 8.190 nan 0.000 0.437 234 T N 6.038 120.572 114.554 -0.035 0.000 2.770 234 T HA 0.448 4.798 4.350 0.000 0.000 0.297 234 T C 0.001 174.609 174.700 -0.154 0.000 0.997 234 T CA -0.505 61.566 62.100 -0.048 0.000 0.949 234 T CB 0.495 69.412 68.868 0.082 0.000 0.941 234 T HN 0.515 nan 8.240 nan 0.000 0.457 235 R N 2.894 123.297 120.500 -0.161 0.000 2.265 235 R HA 0.432 4.772 4.340 0.000 0.000 0.319 235 R C -0.180 175.942 176.300 -0.297 0.000 1.006 235 R CA -0.762 55.176 56.100 -0.269 0.000 0.880 235 R CB 0.792 30.983 30.300 -0.182 0.000 1.077 235 R HN 0.470 nan 8.270 nan 0.000 0.454 236 I N 4.434 124.758 120.570 -0.410 0.000 2.315 236 I HA 0.208 4.378 4.170 0.000 0.000 0.291 236 I C -0.296 175.543 176.117 -0.464 0.000 1.006 236 I CA -0.624 60.496 61.300 -0.300 0.000 1.265 236 I CB 0.345 38.240 38.000 -0.176 0.000 1.387 236 I HN 0.472 nan 8.210 nan 0.000 0.475 237 Y N 4.703 124.914 120.300 -0.147 0.000 2.387 237 Y HA 0.429 4.979 4.550 0.000 0.000 0.336 237 Y C 0.425 176.290 175.900 -0.058 0.000 1.067 237 Y CA -0.374 57.660 58.100 -0.110 0.000 1.114 237 Y CB 1.269 39.632 38.460 -0.162 0.000 1.208 237 Y HN 0.475 nan 8.280 nan 0.000 0.458 238 H N 3.747 122.816 119.070 -0.001 0.000 2.600 238 H HA 0.477 5.033 4.556 0.000 0.000 0.357 238 H C -1.612 173.715 175.328 -0.002 0.000 1.106 238 H CA -0.896 55.138 56.048 -0.023 0.000 1.193 238 H CB 1.979 31.721 29.762 -0.033 0.000 1.594 238 H HN 0.776 nan 8.280 nan 0.000 0.526 239 K N 3.326 123.376 120.400 -0.582 0.000 2.427 239 K HA 0.634 4.954 4.320 0.000 0.000 0.252 239 K C -1.442 174.852 176.600 -0.511 0.000 0.931 239 K CA -0.796 55.269 56.287 -0.371 0.000 0.793 239 K CB 1.808 34.175 32.500 -0.222 0.000 1.211 239 K HN 0.614 nan 8.250 nan 0.000 0.426 240 A N 3.980 126.648 122.820 -0.253 0.000 2.328 240 A HA 0.441 4.761 4.320 0.000 0.000 0.284 240 A C -0.914 176.579 177.584 -0.151 0.000 1.160 240 A CA -0.392 51.531 52.037 -0.189 0.000 0.818 240 A CB 0.419 19.224 19.000 -0.324 0.000 1.087 240 A HN 0.725 nan 8.150 nan 0.000 0.504 241 K N 1.007 121.335 120.400 -0.119 0.000 2.371 241 K HA 0.492 4.812 4.320 0.000 0.000 0.251 241 K C -1.048 175.354 176.600 -0.330 0.000 0.934 241 K CA -0.901 55.160 56.287 -0.376 0.000 0.798 241 K CB 1.459 33.535 32.500 -0.706 0.000 1.204 241 K HN 0.922 nan 8.250 nan 0.000 0.427 242 H N -1.009 118.101 119.070 0.067 0.000 2.748 242 H HA -0.137 4.419 4.556 0.000 0.000 0.322 242 H C -0.787 174.583 175.328 0.070 0.000 1.208 242 H CA 0.180 56.260 56.048 0.054 0.000 1.151 242 H CB -1.775 28.023 29.762 0.061 0.000 1.505 242 H HN 0.499 nan 8.280 nan 0.000 0.429 243 T N 1.391 116.009 114.554 0.107 0.000 2.910 243 T HA 0.469 4.819 4.350 0.000 0.000 0.293 243 T C 0.628 175.288 174.700 -0.067 0.000 1.015 243 T CA -0.562 61.587 62.100 0.081 0.000 1.094 243 T CB 1.883 70.759 68.868 0.013 0.000 0.968 243 T HN 0.267 nan 8.240 nan 0.000 0.521 244 K N 0.737 121.056 120.400 -0.136 0.000 2.501 244 K HA 0.707 5.027 4.320 0.000 0.000 0.252 244 K C -1.239 175.004 176.600 -0.595 0.000 0.934 244 K CA -0.810 55.192 56.287 -0.475 0.000 0.797 244 K CB 2.489 34.633 32.500 -0.592 0.000 1.270 244 K HN 0.702 nan 8.250 nan 0.000 0.431 245 A N 2.578 124.897 122.820 -0.835 0.000 2.475 245 A HA 0.794 5.114 4.320 0.000 0.000 0.301 245 A C -1.802 175.493 177.584 -0.481 0.000 1.059 245 A CA -0.717 50.980 52.037 -0.566 0.000 0.710 245 A CB 1.335 19.706 19.000 -1.049 0.000 1.288 245 A HN 0.640 nan 8.150 nan 0.000 0.408 246 W N -0.320 121.086 121.300 0.178 0.000 2.936 246 W HA 0.440 5.100 4.660 0.000 0.000 0.338 246 W C -0.596 176.121 176.519 0.330 0.000 1.121 246 W CA -0.617 56.882 57.345 0.256 0.000 1.209 246 W CB 1.559 31.197 29.460 0.297 0.000 1.420 246 W HN 1.048 nan 8.180 nan 0.000 0.516 247 C N 2.893 122.486 119.300 0.489 0.000 2.329 247 C HA -0.167 4.293 4.460 0.000 0.000 0.248 247 C C -1.534 173.613 174.990 0.262 0.000 1.015 247 C CA -1.153 58.058 59.018 0.321 0.000 2.869 247 C CB -2.645 25.261 27.740 0.277 0.000 1.688 247 C HN 0.134 nan 8.230 nan 0.000 0.347 248 P HA 0.369 nan 4.420 nan 0.000 0.271 248 P C -0.019 177.251 177.300 -0.050 0.000 1.218 248 P CA 0.570 63.697 63.100 0.044 0.000 0.780 248 P CB 0.664 32.377 31.700 0.022 0.000 0.901 249 R N 1.110 121.522 120.500 -0.146 0.000 2.869 249 R HA 0.707 5.047 4.340 0.000 0.000 0.263 249 R C -2.902 173.310 176.300 -0.147 0.000 1.066 249 R CA -2.458 53.555 56.100 -0.146 0.000 0.960 249 R CB -0.715 29.457 30.300 -0.214 0.000 1.221 249 R HN 0.157 nan 8.270 nan 0.000 0.474 250 P HA 0.183 nan 4.420 nan 0.000 0.269 250 P C -2.399 174.855 177.300 -0.077 0.000 1.209 250 P CA -0.811 62.229 63.100 -0.099 0.000 0.776 250 P CB -0.133 31.513 31.700 -0.090 0.000 0.876 251 P HA 0.245 nan 4.420 nan 0.000 0.274 251 P C -0.422 176.861 177.300 -0.028 0.000 1.231 251 P CA -0.528 62.558 63.100 -0.022 0.000 0.790 251 P CB 0.470 32.156 31.700 -0.023 0.000 0.951 252 R N 2.111 122.609 120.500 -0.005 0.000 2.480 252 R HA 0.203 4.543 4.340 0.000 0.000 0.303 252 R C 0.797 177.008 176.300 -0.147 0.000 0.985 252 R CA 0.688 56.730 56.100 -0.096 0.000 1.051 252 R CB -0.563 29.606 30.300 -0.218 0.000 0.935 252 R HN 0.569 nan 8.270 nan 0.000 0.410 253 A N 4.373 127.093 122.820 -0.166 0.000 2.115 253 A HA 0.193 4.513 4.320 0.000 0.000 0.211 253 A C 0.224 177.698 177.584 -0.183 0.000 1.169 253 A CA 0.616 52.560 52.037 -0.155 0.000 0.787 253 A CB 0.077 18.992 19.000 -0.142 0.000 0.858 253 A HN 0.557 nan 8.150 nan 0.000 0.474 254 V N -3.406 116.361 119.914 -0.245 0.000 3.113 254 V HA 0.473 4.593 4.120 0.000 0.000 0.316 254 V C -0.442 175.499 176.094 -0.254 0.000 1.125 254 V CA -1.246 60.921 62.300 -0.221 0.000 1.026 254 V CB 0.973 32.643 31.823 -0.256 0.000 1.080 254 V HN 0.345 nan 8.190 nan 0.000 0.444 255 Q N 0.379 120.083 119.800 -0.161 0.000 2.474 255 Q HA 0.282 4.622 4.340 0.000 0.000 0.256 255 Q C -1.326 174.593 176.000 -0.137 0.000 1.048 255 Q CA 0.116 55.830 55.803 -0.148 0.000 0.922 255 Q CB 0.591 29.302 28.738 -0.044 0.000 1.288 255 Q HN 0.743 nan 8.270 nan 0.000 0.484 256 Y N -0.231 120.078 120.300 0.015 0.000 2.301 256 Y HA 0.000 4.550 4.550 0.000 0.000 0.328 256 Y C 1.242 177.129 175.900 -0.022 0.000 1.242 256 Y CA 0.221 58.333 58.100 0.020 0.000 1.323 256 Y CB 1.295 39.755 38.460 -0.000 0.000 1.266 256 Y HN 0.725 nan 8.280 nan 0.000 0.527 257 S N -0.602 115.183 115.700 0.141 0.000 2.731 257 S HA 0.266 4.736 4.470 0.000 0.000 0.244 257 S C 0.008 174.348 174.600 -0.434 0.000 1.084 257 S CA -0.003 58.127 58.200 -0.118 0.000 0.877 257 S CB 0.259 63.432 63.200 -0.045 0.000 0.798 257 S HN 0.654 nan 8.310 nan 0.000 0.496 258 H N 1.417 120.551 119.070 0.106 0.000 2.949 258 H HA 0.498 5.054 4.556 0.000 0.000 0.356 258 H C -0.585 174.742 175.328 -0.001 0.000 1.212 258 H CA -0.064 56.015 56.048 0.052 0.000 1.136 258 H CB 1.424 31.221 29.762 0.058 0.000 1.869 258 H HN 0.405 nan 8.280 nan 0.000 0.556 259 T N -1.211 113.400 114.554 0.095 0.000 2.904 259 T HA 0.089 4.439 4.350 0.000 0.000 0.290 259 T C 0.431 175.106 174.700 -0.042 0.000 1.018 259 T CA -0.268 61.765 62.100 -0.111 0.000 1.075 259 T CB 0.452 69.208 68.868 -0.187 0.000 0.986 259 T HN 0.770 nan 8.240 nan 0.000 0.523 260 H N -2.275 116.750 119.070 -0.076 0.000 3.141 260 H HA -0.152 4.404 4.556 0.000 0.000 0.260 260 H C 0.389 175.680 175.328 -0.061 0.000 1.132 260 H CA 1.591 57.581 56.048 -0.097 0.000 1.171 260 H CB -1.835 27.869 29.762 -0.097 0.000 1.274 260 H HN 0.950 nan 8.280 nan 0.000 0.329 261 T N -0.723 113.880 114.554 0.081 0.000 2.900 261 T HA 0.363 4.713 4.350 0.000 0.000 0.303 261 T C 1.187 175.997 174.700 0.182 0.000 1.142 261 T CA 0.098 62.269 62.100 0.119 0.000 1.007 261 T CB 1.501 70.457 68.868 0.147 0.000 1.156 261 T HN 0.226 nan 8.240 nan 0.000 0.490 262 T N 0.812 115.503 114.554 0.229 0.000 3.129 262 T HA 0.188 4.538 4.350 0.000 0.000 0.251 262 T C 0.750 175.656 174.700 0.343 0.000 1.117 262 T CA -0.305 61.986 62.100 0.318 0.000 1.034 262 T CB -0.468 68.612 68.868 0.353 0.000 0.968 262 T HN 0.516 nan 8.240 nan 0.000 0.526 263 N N 3.053 121.912 118.700 0.265 0.000 2.292 263 N HA 0.222 4.962 4.740 0.000 0.000 0.242 263 N C -0.492 175.181 175.510 0.272 0.000 1.243 263 N CA 0.323 53.488 53.050 0.192 0.000 0.851 263 N CB -0.019 38.566 38.487 0.163 0.000 1.093 263 N HN 0.733 nan 8.380 nan 0.000 0.450 264 Y N -2.551 117.813 120.300 0.107 0.000 2.670 264 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 264 Y C -1.014 174.919 175.900 0.055 0.000 1.185 264 Y CA -1.371 56.770 58.100 0.067 0.000 1.053 264 Y CB 1.237 39.717 38.460 0.033 0.000 1.298 264 Y HN 0.418 nan 8.280 nan 0.000 0.459 265 K N 2.022 122.560 120.400 0.231 0.000 2.318 265 K HA 0.793 5.114 4.320 0.000 0.000 0.249 265 K C -1.842 174.873 176.600 0.192 0.000 0.942 265 K CA -0.819 55.540 56.287 0.121 0.000 0.808 265 K CB 2.853 35.396 32.500 0.071 0.000 1.189 265 K HN 0.775 nan 8.250 nan 0.000 0.428 266 L N 1.912 123.215 121.223 0.134 0.000 2.365 266 L HA 0.340 4.680 4.340 0.000 0.000 0.273 266 L C 0.129 177.029 176.870 0.050 0.000 1.000 266 L CA -0.733 54.177 54.840 0.117 0.000 0.819 266 L CB 2.393 44.543 42.059 0.151 0.000 1.284 266 L HN 1.014 nan 8.230 nan 0.000 0.418 267 S N -0.067 115.645 115.700 0.020 0.000 2.713 267 S HA 0.239 4.709 4.470 0.000 0.000 0.277 267 S C 1.070 175.668 174.600 -0.004 0.000 1.168 267 S CA -0.078 58.120 58.200 -0.003 0.000 0.994 267 S CB 1.450 64.630 63.200 -0.033 0.000 1.054 267 S HN 0.663 nan 8.310 nan 0.000 0.555 268 S N -0.495 115.200 115.700 -0.009 0.000 2.453 268 S HA 0.019 4.489 4.470 0.000 0.000 0.231 268 S C 0.388 174.986 174.600 -0.003 0.000 1.005 268 S CA 0.480 58.681 58.200 0.001 0.000 0.949 268 S CB -0.618 62.584 63.200 0.004 0.000 0.774 268 S HN 0.797 nan 8.310 nan 0.000 0.510 269 E N 1.905 122.078 120.200 -0.046 0.000 2.561 269 E HA 0.244 4.594 4.350 0.000 0.000 0.225 269 E C 0.987 177.477 176.600 -0.183 0.000 1.035 269 E CA -0.271 56.074 56.400 -0.092 0.000 0.904 269 E CB 1.189 30.787 29.700 -0.171 0.000 1.291 269 E HN 0.329 nan 8.360 nan 0.000 0.444 270 V N 0.375 120.259 119.914 -0.051 0.000 2.527 270 V HA -0.349 3.771 4.120 0.000 0.000 0.255 270 V C 2.153 178.217 176.094 -0.049 0.000 1.081 270 V CA 2.171 64.451 62.300 -0.035 0.000 1.092 270 V CB -0.938 30.898 31.823 0.022 0.000 0.673 270 V HN 0.769 nan 8.190 nan 0.000 0.470 271 H N 0.521 119.589 119.070 -0.004 0.000 2.518 271 H HA -0.066 4.490 4.556 0.000 0.000 0.289 271 H C 1.605 176.926 175.328 -0.012 0.000 1.051 271 H CA 1.534 57.576 56.048 -0.010 0.000 1.280 271 H CB -0.570 29.186 29.762 -0.009 0.000 1.380 271 H HN 0.505 nan 8.280 nan 0.000 0.566 272 N N 1.025 119.473 118.700 -0.420 0.000 2.446 272 N HA -0.070 4.670 4.740 0.000 0.000 0.179 272 N C 0.845 176.286 175.510 -0.114 0.000 1.054 272 N CA 0.569 53.469 53.050 -0.249 0.000 0.905 272 N CB 0.093 38.400 38.487 -0.300 0.000 0.973 272 N HN 0.505 nan 8.380 nan 0.000 0.448 273 D N 0.606 120.948 120.400 -0.097 0.000 2.333 273 D HA -0.002 4.638 4.640 0.000 0.000 0.208 273 D C 0.958 177.221 176.300 -0.063 0.000 0.984 273 D CA 0.323 54.285 54.000 -0.063 0.000 0.873 273 D CB 0.812 41.587 40.800 -0.042 0.000 0.935 273 D HN 0.117 nan 8.370 nan 0.000 0.521 274 V N -2.627 117.257 119.914 -0.049 0.000 3.019 274 V HA 0.722 4.842 4.120 0.000 0.000 0.317 274 V C 0.944 177.022 176.094 -0.026 0.000 1.094 274 V CA -0.852 61.419 62.300 -0.049 0.000 1.000 274 V CB 1.635 33.430 31.823 -0.046 0.000 1.060 274 V HN -0.144 nan 8.190 nan 0.000 0.443 275 A N 1.486 124.287 122.820 -0.031 0.000 2.235 275 A HA 0.367 4.687 4.320 0.000 0.000 0.208 275 A C 0.875 178.456 177.584 -0.006 0.000 1.172 275 A CA 0.211 52.237 52.037 -0.018 0.000 0.786 275 A CB -0.852 18.133 19.000 -0.026 0.000 0.804 275 A HN 0.760 nan 8.150 nan 0.000 0.479 276 I N 1.399 121.967 120.570 -0.002 0.000 2.517 276 I HA 0.039 4.209 4.170 0.000 0.000 0.285 276 I C 0.333 176.462 176.117 0.020 0.000 1.106 276 I CA 0.094 61.396 61.300 0.004 0.000 1.402 276 I CB 0.418 38.420 38.000 0.003 0.000 1.399 276 I HN 0.213 nan 8.210 nan 0.000 0.535 277 R N 7.026 127.531 120.500 0.008 0.000 2.221 277 R HA 0.365 4.705 4.340 0.000 0.000 0.327 277 R C -2.230 174.062 176.300 -0.013 0.000 1.033 277 R CA -1.732 54.373 56.100 0.008 0.000 0.887 277 R CB 0.358 30.659 30.300 0.002 0.000 1.057 277 R HN 0.345 nan 8.270 nan 0.000 0.455 278 P HA -0.025 nan 4.420 nan 0.000 0.264 278 P C -0.473 176.794 177.300 -0.056 0.000 1.183 278 P CA 0.280 63.335 63.100 -0.075 0.000 0.763 278 P CB 0.574 32.170 31.700 -0.173 0.000 0.807 279 R N 1.424 121.896 120.500 -0.047 0.000 2.500 279 R HA 0.282 4.622 4.340 0.000 0.000 0.277 279 R C 1.219 177.494 176.300 -0.041 0.000 1.026 279 R CA -0.508 55.570 56.100 -0.036 0.000 1.058 279 R CB 0.414 30.697 30.300 -0.028 0.000 1.078 279 R HN 0.393 nan 8.270 nan 0.000 0.509 280 T N 1.078 115.612 114.554 -0.033 0.000 2.812 280 T HA -0.097 4.253 4.350 0.000 0.000 0.264 280 T C 0.288 174.971 174.700 -0.028 0.000 1.042 280 T CA 1.451 63.532 62.100 -0.031 0.000 1.140 280 T CB -0.185 68.668 68.868 -0.024 0.000 0.870 280 T HN 0.799 nan 8.240 nan 0.000 0.445 281 N N -1.365 117.321 118.700 -0.023 0.000 3.261 281 N HA 0.218 4.958 4.740 0.000 0.000 0.248 281 N C -0.012 175.487 175.510 -0.017 0.000 1.498 281 N CA -0.754 52.284 53.050 -0.020 0.000 0.884 281 N CB 0.090 38.567 38.487 -0.017 0.000 1.428 281 N HN -0.107 nan 8.380 nan 0.000 0.517 282 L N -0.744 120.470 121.223 -0.015 0.000 2.275 282 L HA -0.033 4.307 4.340 0.000 0.000 0.215 282 L C 1.386 178.249 176.870 -0.012 0.000 1.119 282 L CA 1.841 56.673 54.840 -0.013 0.000 0.790 282 L CB -0.564 41.488 42.059 -0.012 0.000 0.919 282 L HN 0.916 nan 8.230 nan 0.000 0.443 283 T N -6.196 108.351 114.554 -0.012 0.000 3.069 283 T HA 0.077 4.427 4.350 0.000 0.000 0.252 283 T C 0.706 175.400 174.700 -0.011 0.000 1.053 283 T CA -0.199 61.895 62.100 -0.011 0.000 0.964 283 T CB -0.077 68.785 68.868 -0.009 0.000 1.005 283 T HN -0.045 nan 8.240 nan 0.000 0.532 284 T N 4.051 118.598 114.554 -0.013 0.000 2.747 284 T HA 0.532 4.882 4.350 0.000 0.000 0.301 284 T C 0.750 175.442 174.700 -0.013 0.000 0.952 284 T CA -0.642 61.451 62.100 -0.013 0.000 0.983 284 T CB 0.928 69.788 68.868 -0.014 0.000 0.930 284 T HN 0.416 nan 8.240 nan 0.000 0.494 285 V N 0.000 119.907 119.914 -0.012 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556