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 2av9_1_K DATA FIRST_RESID 7 DATA SEQUENCE PLREQYLHFQ PISTRWHDND IYGHVNNVTY YAFFDTAVNT YLIERGGLDI DATA SEQUENCE QGGEVIGLVV SSSCDYFAPV AFPQRIEXGL RVARLGNSSV QYELALFLEG DATA SEQUENCE QREACAAGRF VHVFVERRSS RPVAIPQELR DALAALQ 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.479 177.300 0.299 0.000 1.155 7 P CA 0.000 63.191 63.100 0.151 0.000 0.800 7 P CB 0.000 31.875 31.700 0.291 0.000 0.726 8 L N 1.218 122.655 121.223 0.357 0.000 2.333 8 L HA 0.540 4.880 4.340 0.000 0.000 0.269 8 L C 1.825 178.959 176.870 0.440 0.000 1.010 8 L CA -1.103 53.957 54.840 0.367 0.000 0.818 8 L CB 1.973 44.130 42.059 0.164 0.000 1.306 8 L HN 0.500 nan 8.230 nan 0.000 0.430 9 R N 0.494 121.080 120.500 0.143 0.000 2.105 9 R HA -0.153 4.187 4.340 0.000 0.000 0.239 9 R C 1.657 178.104 176.300 0.245 0.000 1.135 9 R CA 1.487 57.531 56.100 -0.092 0.000 0.967 9 R CB -0.743 29.161 30.300 -0.660 0.000 0.861 9 R HN 0.806 nan 8.270 nan 0.000 0.442 10 E N 2.213 122.488 120.200 0.126 0.000 2.401 10 E HA -0.164 4.186 4.350 0.000 0.000 0.199 10 E C 1.645 178.301 176.600 0.092 0.000 1.023 10 E CA 1.336 57.803 56.400 0.112 0.000 0.859 10 E CB -0.609 29.114 29.700 0.039 0.000 0.780 10 E HN 0.758 nan 8.360 nan 0.000 0.523 11 Q N -1.364 118.474 119.800 0.062 0.000 2.403 11 Q HA 0.206 4.546 4.340 0.000 0.000 0.203 11 Q C -0.480 175.219 176.000 -0.502 0.000 0.932 11 Q CA -0.063 55.618 55.803 -0.204 0.000 0.945 11 Q CB 0.060 28.632 28.738 -0.276 0.000 1.045 11 Q HN 0.707 nan 8.270 nan 0.000 0.511 12 Y N -1.620 118.732 120.300 0.086 0.000 2.528 12 Y HA 0.440 4.990 4.550 0.000 0.000 0.335 12 Y C 1.043 176.846 175.900 -0.162 0.000 1.093 12 Y CA -0.599 57.452 58.100 -0.081 0.000 1.134 12 Y CB 1.015 39.364 38.460 -0.184 0.000 1.253 12 Y HN -0.149 nan 8.280 nan 0.000 0.478 13 L N -0.330 120.810 121.223 -0.139 0.000 2.425 13 L HA 0.283 4.623 4.340 0.000 0.000 0.215 13 L C 0.227 176.995 176.870 -0.169 0.000 1.065 13 L CA 1.214 55.999 54.840 -0.091 0.000 0.842 13 L CB -0.229 41.794 42.059 -0.060 0.000 1.033 13 L HN 0.771 nan 8.230 nan 0.000 0.474 14 H N -1.197 117.525 119.070 -0.581 0.000 2.806 14 H HA 0.635 5.191 4.556 0.000 0.000 0.367 14 H C -2.146 172.747 175.328 -0.726 0.000 1.136 14 H CA -0.931 54.858 56.048 -0.432 0.000 1.178 14 H CB 2.041 31.629 29.762 -0.291 0.000 1.718 14 H HN 0.184 nan 8.280 nan 0.000 0.540 15 F N 1.918 121.652 119.950 -0.360 0.000 2.551 15 F HA 0.405 4.932 4.527 0.000 0.000 0.316 15 F C -0.002 175.689 175.800 -0.181 0.000 1.089 15 F CA -0.684 57.214 58.000 -0.170 0.000 0.915 15 F CB 2.153 41.069 39.000 -0.139 0.000 1.186 15 F HN 0.317 nan 8.300 nan 0.000 0.456 16 Q N 3.955 123.847 119.800 0.153 0.000 2.309 16 Q HA 0.323 4.663 4.340 0.000 0.000 0.254 16 Q C -2.912 173.137 176.000 0.082 0.000 0.938 16 Q CA -1.870 54.008 55.803 0.126 0.000 0.789 16 Q CB 2.899 31.756 28.738 0.198 0.000 1.313 16 Q HN 0.330 nan 8.270 nan 0.000 0.438 17 P HA 0.341 nan 4.420 nan 0.000 0.275 17 P C -0.549 176.738 177.300 -0.021 0.000 1.228 17 P CA -0.055 63.046 63.100 0.001 0.000 0.786 17 P CB 1.142 32.841 31.700 -0.002 0.000 0.927 18 I N 0.846 121.357 120.570 -0.099 0.000 2.619 18 I HA 0.185 4.355 4.170 0.000 0.000 0.292 18 I C 0.203 176.240 176.117 -0.133 0.000 1.100 18 I CA -0.810 60.413 61.300 -0.129 0.000 1.043 18 I CB 2.358 40.187 38.000 -0.286 0.000 1.239 18 I HN 0.314 nan 8.210 nan 0.000 0.420 19 S N 2.320 118.003 115.700 -0.028 0.000 2.585 19 S HA 0.535 5.005 4.470 0.000 0.000 0.277 19 S C 0.034 174.679 174.600 0.075 0.000 1.241 19 S CA -0.744 57.467 58.200 0.018 0.000 1.041 19 S CB 1.289 64.529 63.200 0.066 0.000 0.987 19 S HN 0.679 nan 8.310 nan 0.000 0.512 20 T N 0.634 115.261 114.554 0.122 0.000 2.904 20 T HA 0.536 4.886 4.350 0.000 0.000 0.290 20 T C -0.106 174.838 174.700 0.406 0.000 1.018 20 T CA -0.898 61.359 62.100 0.262 0.000 1.075 20 T CB 0.449 69.474 68.868 0.262 0.000 0.986 20 T HN 0.653 nan 8.240 nan 0.000 0.523 21 R N 0.279 120.993 120.500 0.356 0.000 2.732 21 R HA 0.269 4.609 4.340 0.000 0.000 0.278 21 R C 0.991 177.249 176.300 -0.070 0.000 0.976 21 R CA -1.047 55.195 56.100 0.237 0.000 0.963 21 R CB 1.198 31.586 30.300 0.146 0.000 1.150 21 R HN 0.869 nan 8.270 nan 0.000 0.478 22 W N 2.173 123.034 121.300 -0.731 0.000 2.301 22 W HA -0.291 4.369 4.660 0.000 0.000 0.325 22 W C 1.186 177.436 176.519 -0.448 0.000 1.250 22 W CA 2.039 58.666 57.345 -1.196 0.000 1.261 22 W CB -0.142 28.847 29.460 -0.786 0.000 1.157 22 W HN 0.679 nan 8.180 nan 0.000 0.473 23 H N 1.326 120.232 119.070 -0.273 0.000 2.553 23 H HA 0.017 4.573 4.556 0.000 0.000 0.269 23 H C 1.430 176.631 175.328 -0.212 0.000 1.011 23 H CA 1.302 57.182 56.048 -0.279 0.000 1.150 23 H CB -0.640 29.091 29.762 -0.052 0.000 1.339 23 H HN 0.024 nan 8.280 nan 0.000 0.604 24 D N -0.271 120.011 120.400 -0.198 0.000 2.149 24 D HA -0.147 4.493 4.640 0.000 0.000 0.198 24 D C 0.281 176.459 176.300 -0.202 0.000 0.990 24 D CA 0.787 54.692 54.000 -0.158 0.000 0.839 24 D CB -0.245 40.568 40.800 0.022 0.000 0.948 24 D HN 0.325 nan 8.370 nan 0.000 0.460 25 N N 1.693 120.246 118.700 -0.246 0.000 2.492 25 N HA 0.051 4.791 4.740 0.000 0.000 0.260 25 N C 0.007 175.345 175.510 -0.288 0.000 1.215 25 N CA 0.061 52.974 53.050 -0.228 0.000 0.923 25 N CB 0.780 39.092 38.487 -0.291 0.000 1.092 25 N HN 0.199 nan 8.380 nan 0.000 0.448 26 D N -0.072 120.203 120.400 -0.207 0.000 2.564 26 D HA 0.120 4.760 4.640 0.000 0.000 0.273 26 D C 1.269 177.427 176.300 -0.236 0.000 1.192 26 D CA -0.615 53.243 54.000 -0.236 0.000 1.080 26 D CB 0.390 41.061 40.800 -0.214 0.000 1.160 26 D HN 0.396 nan 8.370 nan 0.000 0.607 27 I N -0.851 119.533 120.570 -0.310 0.000 2.700 27 I HA -0.245 3.925 4.170 0.000 0.000 0.261 27 I C 0.495 176.434 176.117 -0.298 0.000 1.219 27 I CA 0.927 62.031 61.300 -0.326 0.000 1.463 27 I CB -0.073 37.700 38.000 -0.379 0.000 1.092 27 I HN 0.265 nan 8.210 nan 0.000 0.452 28 Y N 0.339 120.593 120.300 -0.078 0.000 2.468 28 Y HA 0.375 4.925 4.550 0.000 0.000 0.268 28 Y C 1.686 177.476 175.900 -0.185 0.000 1.177 28 Y CA 0.111 58.165 58.100 -0.078 0.000 1.265 28 Y CB -0.156 38.294 38.460 -0.017 0.000 1.103 28 Y HN 0.244 nan 8.280 nan 0.000 0.522 29 G N -0.880 107.838 108.800 -0.136 0.000 2.176 29 G HA2 -0.221 3.740 3.960 0.000 0.000 0.232 29 G HA3 -0.221 3.740 3.960 0.000 0.000 0.232 29 G C -0.017 174.641 174.900 -0.404 0.000 0.986 29 G CA -0.124 44.798 45.100 -0.297 0.000 0.643 29 G HN 0.423 nan 8.290 nan 0.000 0.522 30 H N -0.551 118.529 119.070 0.017 0.000 2.670 30 H HA 0.525 5.081 4.556 0.000 0.000 0.361 30 H C 0.396 175.737 175.328 0.021 0.000 1.169 30 H CA -0.528 55.541 56.048 0.035 0.000 1.198 30 H CB 1.665 31.463 29.762 0.060 0.000 1.700 30 H HN 0.081 nan 8.280 nan 0.000 0.542 31 V N 2.647 122.686 119.914 0.209 0.000 2.539 31 V HA -0.156 3.964 4.120 0.000 0.000 0.300 31 V C 1.269 177.469 176.094 0.177 0.000 1.019 31 V CA 0.268 62.658 62.300 0.149 0.000 1.160 31 V CB -0.676 31.236 31.823 0.148 0.000 0.901 31 V HN 0.662 nan 8.190 nan 0.000 0.481 32 N N 5.273 123.990 118.700 0.029 0.000 2.356 32 N HA -0.064 4.676 4.740 0.000 0.000 0.252 32 N C 1.513 177.045 175.510 0.037 0.000 1.241 32 N CA 0.251 53.286 53.050 -0.025 0.000 0.861 32 N CB 0.472 38.887 38.487 -0.120 0.000 1.075 32 N HN 0.866 nan 8.380 nan 0.000 0.461 33 N N 3.051 121.652 118.700 -0.165 0.000 2.258 33 N HA -0.157 4.583 4.740 0.000 0.000 0.187 33 N C 1.393 176.905 175.510 0.003 0.000 1.012 33 N CA 1.173 54.001 53.050 -0.370 0.000 0.870 33 N CB -0.282 37.761 38.487 -0.741 0.000 0.977 33 N HN 0.256 nan 8.380 nan 0.000 0.434 34 V N 1.515 121.432 119.914 0.005 0.000 2.379 34 V HA -0.158 3.962 4.120 0.000 0.000 0.245 34 V C 2.427 178.506 176.094 -0.024 0.000 1.044 34 V CA 1.976 64.307 62.300 0.051 0.000 1.036 34 V CB -1.006 30.794 31.823 -0.037 0.000 0.664 34 V HN 0.377 nan 8.190 nan 0.000 0.453 35 T N -0.423 114.056 114.554 -0.126 0.000 2.721 35 T HA -0.273 4.077 4.350 0.000 0.000 0.268 35 T C 1.719 175.995 174.700 -0.707 0.000 1.038 35 T CA 2.047 63.900 62.100 -0.412 0.000 1.145 35 T CB -0.463 68.146 68.868 -0.431 0.000 0.858 35 T HN 0.484 nan 8.240 nan 0.000 0.459 36 Y N 0.015 119.972 120.300 -0.571 0.000 2.256 36 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 36 Y C 2.079 177.362 175.900 -1.029 0.000 1.155 36 Y CA 0.480 58.206 58.100 -0.623 0.000 1.203 36 Y CB -0.859 37.330 38.460 -0.452 0.000 0.980 36 Y HN 0.364 nan 8.280 nan 0.000 0.530 37 Y N -1.260 118.631 120.300 -0.682 0.000 2.314 37 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 37 Y C 2.482 178.122 175.900 -0.432 0.000 1.129 37 Y CA 0.569 58.224 58.100 -0.742 0.000 1.201 37 Y CB -0.538 37.655 38.460 -0.445 0.000 0.999 37 Y HN 0.082 nan 8.280 nan 0.000 0.541 38 A N 0.240 122.902 122.820 -0.263 0.000 1.908 38 A HA -0.180 4.140 4.320 0.000 0.000 0.218 38 A C 1.824 179.371 177.584 -0.061 0.000 1.181 38 A CA 1.638 53.550 52.037 -0.209 0.000 0.627 38 A CB -1.096 17.710 19.000 -0.323 0.000 0.818 38 A HN 0.394 nan 8.150 nan 0.000 0.445 39 F N -0.739 119.169 119.950 -0.070 0.000 2.134 39 F HA -0.092 4.435 4.527 0.000 0.000 0.299 39 F C 2.140 178.043 175.800 0.171 0.000 1.097 39 F CA 0.299 58.310 58.000 0.018 0.000 1.264 39 F CB -1.316 37.667 39.000 -0.029 0.000 1.001 39 F HN 0.193 nan 8.300 nan 0.000 0.479 40 F N 0.810 120.823 119.950 0.105 0.000 2.065 40 F HA -0.219 4.308 4.527 0.000 0.000 0.298 40 F C 2.401 178.202 175.800 0.001 0.000 1.112 40 F CA 1.245 59.267 58.000 0.036 0.000 1.212 40 F CB -1.536 37.370 39.000 -0.157 0.000 0.975 40 F HN -0.006 nan 8.300 nan 0.000 0.476 41 D N -0.293 120.139 120.400 0.054 0.000 2.126 41 D HA -0.165 4.475 4.640 0.000 0.000 0.190 41 D C 2.288 178.675 176.300 0.145 0.000 1.001 41 D CA 2.199 56.220 54.000 0.035 0.000 0.841 41 D CB -0.590 40.202 40.800 -0.013 0.000 0.949 41 D HN 0.176 nan 8.370 nan 0.000 0.446 42 T N 0.063 114.712 114.554 0.158 0.000 2.674 42 T HA -0.102 4.248 4.350 0.000 0.000 0.265 42 T C 1.925 176.727 174.700 0.171 0.000 1.039 42 T CA 1.665 63.864 62.100 0.164 0.000 1.150 42 T CB -0.443 68.542 68.868 0.195 0.000 0.864 42 T HN 0.207 nan 8.240 nan 0.000 0.427 43 A N 0.984 123.920 122.820 0.193 0.000 1.858 43 A HA -0.054 4.266 4.320 0.000 0.000 0.216 43 A C 2.608 180.271 177.584 0.132 0.000 1.190 43 A CA 1.484 53.624 52.037 0.171 0.000 0.617 43 A CB -1.192 17.909 19.000 0.169 0.000 0.827 43 A HN 0.310 nan 8.150 nan 0.000 0.443 44 V N 1.198 121.167 119.914 0.091 0.000 2.231 44 V HA -0.313 3.807 4.120 0.000 0.000 0.248 44 V C 2.348 178.505 176.094 0.106 0.000 1.054 44 V CA 2.356 64.628 62.300 -0.047 0.000 1.015 44 V CB -0.995 30.596 31.823 -0.387 0.000 0.638 44 V HN 0.585 nan 8.190 nan 0.000 0.444 45 N N -0.157 118.642 118.700 0.164 0.000 2.223 45 N HA -0.140 4.600 4.740 0.000 0.000 0.185 45 N C 1.846 177.444 175.510 0.148 0.000 1.016 45 N CA 1.879 55.039 53.050 0.183 0.000 0.863 45 N CB -0.648 37.944 38.487 0.175 0.000 0.983 45 N HN 0.502 nan 8.380 nan 0.000 0.429 46 T N 0.331 114.972 114.554 0.145 0.000 2.708 46 T HA -0.174 4.176 4.350 0.000 0.000 0.266 46 T C 1.737 176.507 174.700 0.118 0.000 1.037 46 T CA 1.034 63.212 62.100 0.131 0.000 1.146 46 T CB -0.480 68.477 68.868 0.149 0.000 0.865 46 T HN 0.315 nan 8.240 nan 0.000 0.435 47 Y N 2.129 122.429 120.300 0.001 0.000 2.181 47 Y HA -0.048 4.502 4.550 0.000 0.000 0.288 47 Y C 2.608 178.499 175.900 -0.016 0.000 1.146 47 Y CA 1.206 59.254 58.100 -0.086 0.000 1.164 47 Y CB -0.725 37.590 38.460 -0.240 0.000 0.982 47 Y HN 0.145 nan 8.280 nan 0.000 0.515 48 L N -0.362 120.915 121.223 0.090 0.000 2.093 48 L HA -0.080 4.260 4.340 0.000 0.000 0.208 48 L C 2.407 179.268 176.870 -0.015 0.000 1.085 48 L CA 2.343 57.217 54.840 0.057 0.000 0.755 48 L CB -1.512 40.691 42.059 0.240 0.000 0.904 48 L HN 0.462 nan 8.230 nan 0.000 0.435 49 I N -0.987 119.590 120.570 0.012 0.000 2.286 49 I HA -0.234 3.936 4.170 0.000 0.000 0.245 49 I C 2.642 178.731 176.117 -0.048 0.000 1.104 49 I CA 1.588 62.889 61.300 0.002 0.000 1.397 49 I CB -0.262 37.758 38.000 0.032 0.000 1.072 49 I HN 0.509 nan 8.210 nan 0.000 0.417 50 E N 0.339 120.489 120.200 -0.083 0.000 2.112 50 E HA -0.078 4.272 4.350 0.000 0.000 0.190 50 E C 2.090 178.583 176.600 -0.178 0.000 0.979 50 E CA 0.743 57.084 56.400 -0.097 0.000 0.814 50 E CB 0.188 29.858 29.700 -0.052 0.000 0.762 50 E HN 0.386 nan 8.360 nan 0.000 0.460 51 R N -0.917 119.362 120.500 -0.368 0.000 2.316 51 R HA 0.150 4.490 4.340 0.000 0.000 0.201 51 R C 1.900 178.024 176.300 -0.292 0.000 0.888 51 R CA 0.740 56.591 56.100 -0.415 0.000 1.041 51 R CB 0.377 30.200 30.300 -0.795 0.000 1.115 51 R HN 0.085 nan 8.270 nan 0.000 0.559 52 G N 0.122 108.769 108.800 -0.254 0.000 2.986 52 G HA2 0.196 4.156 3.960 0.000 0.000 0.213 52 G HA3 0.196 4.156 3.960 0.000 0.000 0.213 52 G C 0.924 175.780 174.900 -0.074 0.000 1.156 52 G CA 0.371 45.395 45.100 -0.127 0.000 0.763 52 G HN 0.383 nan 8.290 nan 0.000 0.547 53 G N -0.135 108.624 108.800 -0.069 0.000 2.168 53 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 53 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 53 G C 0.451 175.345 174.900 -0.009 0.000 0.997 53 G CA 0.328 45.407 45.100 -0.035 0.000 0.708 53 G HN 0.761 nan 8.290 nan 0.000 0.520 54 L N 1.007 122.235 121.223 0.008 0.000 2.640 54 L HA 0.350 4.690 4.340 0.000 0.000 0.280 54 L C 0.253 177.144 176.870 0.036 0.000 1.229 54 L CA 0.548 55.415 54.840 0.045 0.000 0.919 54 L CB 0.676 42.789 42.059 0.089 0.000 1.168 54 L HN 0.228 nan 8.230 nan 0.000 0.496 55 D N 4.921 125.344 120.400 0.037 0.000 2.472 55 D HA 0.129 4.769 4.640 0.000 0.000 0.234 55 D C 1.086 177.407 176.300 0.036 0.000 1.088 55 D CA -0.319 53.700 54.000 0.030 0.000 0.882 55 D CB 0.503 41.316 40.800 0.022 0.000 1.037 55 D HN 0.563 nan 8.370 nan 0.000 0.520 56 I N 0.657 121.250 120.570 0.038 0.000 2.761 56 I HA -0.050 4.120 4.170 0.000 0.000 0.261 56 I C 1.707 177.842 176.117 0.029 0.000 1.198 56 I CA 0.786 62.108 61.300 0.037 0.000 1.482 56 I CB -0.235 37.791 38.000 0.043 0.000 1.100 56 I HN 0.267 nan 8.210 nan 0.000 0.445 57 Q N 1.915 121.730 119.800 0.026 0.000 2.123 57 Q HA 0.199 4.539 4.340 0.000 0.000 0.196 57 Q C 2.136 178.147 176.000 0.019 0.000 0.958 57 Q CA 1.385 57.200 55.803 0.021 0.000 0.841 57 Q CB -0.814 27.936 28.738 0.019 0.000 0.915 57 Q HN 0.714 nan 8.270 nan 0.000 0.455 58 G N -0.928 107.883 108.800 0.019 0.000 3.815 58 G HA2 0.444 4.404 3.960 0.000 0.000 0.265 58 G HA3 0.444 4.404 3.960 0.000 0.000 0.265 58 G C 0.700 175.611 174.900 0.018 0.000 1.026 58 G CA 0.541 45.651 45.100 0.017 0.000 0.868 58 G HN 0.789 nan 8.290 nan 0.000 0.476 59 G N -0.102 108.712 108.800 0.023 0.000 2.441 59 G HA2 0.411 4.371 3.960 0.000 0.000 0.243 59 G HA3 0.411 4.371 3.960 0.000 0.000 0.243 59 G C 0.709 175.626 174.900 0.028 0.000 1.281 59 G CA 0.674 45.790 45.100 0.026 0.000 0.854 59 G HN 0.335 nan 8.290 nan 0.000 0.560 60 E N 0.219 120.435 120.200 0.027 0.000 2.299 60 E HA 0.441 4.791 4.350 0.000 0.000 0.193 60 E C 1.154 177.777 176.600 0.039 0.000 0.998 60 E CA 0.907 57.323 56.400 0.027 0.000 0.851 60 E CB -0.302 29.410 29.700 0.020 0.000 0.795 60 E HN 1.442 nan 8.360 nan 0.000 0.492 61 V N 1.115 121.062 119.914 0.053 0.000 2.409 61 V HA 0.737 4.857 4.120 0.000 0.000 0.291 61 V C 0.002 176.171 176.094 0.126 0.000 1.020 61 V CA -1.089 61.266 62.300 0.091 0.000 0.848 61 V CB 1.175 nan 31.823 nan 0.000 0.990 61 V HN 0.574 nan 8.190 nan 0.000 0.430 62 I N 2.483 123.123 120.570 0.117 0.000 3.002 62 I HA 0.987 5.157 4.170 0.000 0.000 0.310 62 I C 0.219 176.285 176.117 -0.085 0.000 1.087 62 I CA -1.222 60.111 61.300 0.056 0.000 1.017 62 I CB 2.527 40.521 38.000 -0.009 0.000 1.226 62 I HN 0.647 nan 8.210 nan 0.000 0.443 63 G N 4.116 112.660 108.800 -0.427 0.000 2.343 63 G HA2 0.648 4.608 3.960 0.000 0.000 0.319 63 G HA3 0.648 4.608 3.960 0.000 0.000 0.319 63 G C -0.956 173.520 174.900 -0.707 0.000 1.126 63 G CA -0.686 43.726 45.100 -1.147 0.000 0.889 63 G HN 0.561 nan 8.290 nan 0.000 0.457 64 L N 1.904 122.886 121.223 -0.400 0.000 2.334 64 L HA 0.419 4.759 4.340 0.000 0.000 0.273 64 L C -0.059 176.892 176.870 0.135 0.000 1.013 64 L CA -1.255 53.532 54.840 -0.088 0.000 0.816 64 L CB 2.310 44.341 42.059 -0.048 0.000 1.278 64 L HN 0.163 nan 8.230 nan 0.000 0.431 65 V N 2.988 123.048 119.914 0.243 0.000 2.470 65 V HA 0.022 4.142 4.120 0.000 0.000 0.276 65 V C 0.910 177.098 176.094 0.158 0.000 1.040 65 V CA -0.144 62.335 62.300 0.298 0.000 1.008 65 V CB 1.271 33.245 31.823 0.253 0.000 0.990 65 V HN 0.702 nan 8.190 nan 0.000 0.477 66 V N 1.627 121.632 119.914 0.152 0.000 3.621 66 V HA 0.426 4.546 4.120 0.000 0.000 0.263 66 V C 0.546 176.691 176.094 0.084 0.000 1.272 66 V CA 0.749 63.103 62.300 0.090 0.000 1.080 66 V CB 0.214 32.078 31.823 0.067 0.000 0.816 66 V HN 0.898 nan 8.190 nan 0.000 0.451 67 S N 0.102 115.877 115.700 0.125 0.000 2.565 67 S HA 0.777 5.247 4.470 0.000 0.000 0.274 67 S C -0.665 174.052 174.600 0.194 0.000 1.144 67 S CA 0.151 58.419 58.200 0.114 0.000 0.849 67 S CB 1.664 64.918 63.200 0.090 0.000 1.103 67 S HN 1.599 nan 8.310 nan 0.000 0.455 68 S N 0.145 115.946 115.700 0.168 0.000 2.625 68 S HA 0.968 5.438 4.470 0.000 0.000 0.271 68 S C -0.902 173.869 174.600 0.286 0.000 1.161 68 S CA -0.276 58.102 58.200 0.296 0.000 0.820 68 S CB 1.221 64.596 63.200 0.293 0.000 1.137 68 S HN 2.307 nan 8.310 nan 0.000 0.470 69 S N -0.937 115.039 115.700 0.460 0.000 2.552 69 S HA 0.783 5.253 4.470 0.000 0.000 0.272 69 S C -1.222 173.587 174.600 0.350 0.000 1.150 69 S CA -0.858 57.557 58.200 0.358 0.000 0.849 69 S CB 1.007 64.322 63.200 0.191 0.000 1.113 69 S HN 1.757 nan 8.310 nan 0.000 0.458 70 C N 1.632 121.018 119.300 0.142 0.000 2.891 70 C HA 0.719 5.179 4.460 0.000 0.000 0.342 70 C C -1.965 172.770 174.990 -0.424 0.000 1.126 70 C CA -0.288 58.586 59.018 -0.240 0.000 1.322 70 C CB 0.935 28.233 27.740 -0.737 0.000 1.763 70 C HN 0.979 nan 8.230 nan 0.000 0.491 71 D N 3.174 123.237 120.400 -0.561 0.000 2.278 71 D HA 0.395 5.035 4.640 0.000 0.000 0.245 71 D C -1.328 174.260 176.300 -1.187 0.000 1.052 71 D CA 0.093 53.710 54.000 -0.638 0.000 0.834 71 D CB 1.403 42.001 40.800 -0.337 0.000 1.194 71 D HN 0.568 nan 8.370 nan 0.000 0.481 72 Y N 1.437 121.290 120.300 -0.745 0.000 2.331 72 Y HA 0.234 4.784 4.550 0.000 0.000 0.338 72 Y C 0.618 176.128 175.900 -0.650 0.000 0.992 72 Y CA -0.813 56.838 58.100 -0.748 0.000 1.121 72 Y CB 0.837 38.976 38.460 -0.535 0.000 1.184 72 Y HN 0.288 nan 8.280 nan 0.000 0.469 73 F N 0.627 120.597 119.950 0.033 0.000 2.553 73 F HA 0.562 5.089 4.527 0.000 0.000 0.282 73 F C 0.896 176.702 175.800 0.010 0.000 1.089 73 F CA -0.210 57.798 58.000 0.014 0.000 1.411 73 F CB 0.154 39.153 39.000 -0.002 0.000 1.125 73 F HN 0.434 nan 8.300 nan 0.000 0.610 74 A N 0.633 123.551 122.820 0.163 0.000 2.547 74 A HA 0.666 4.986 4.320 0.000 0.000 0.297 74 A C -2.818 174.800 177.584 0.056 0.000 1.056 74 A CA -1.410 50.680 52.037 0.088 0.000 0.688 74 A CB 0.708 19.772 19.000 0.108 0.000 1.282 74 A HN -0.130 nan 8.150 nan 0.000 0.400 75 P HA 0.447 nan 4.420 nan 0.000 0.275 75 P C -0.172 177.141 177.300 0.022 0.000 1.227 75 P CA -0.003 63.024 63.100 -0.122 0.000 0.781 75 P CB 1.190 32.535 31.700 -0.591 0.000 0.906 76 V N -0.937 119.063 119.914 0.145 0.000 3.103 76 V HA 0.993 5.113 4.120 0.000 0.000 0.318 76 V C -0.605 175.615 176.094 0.210 0.000 1.114 76 V CA -1.404 60.984 62.300 0.147 0.000 1.020 76 V CB 1.480 33.362 31.823 0.099 0.000 1.085 76 V HN 0.774 nan 8.190 nan 0.000 0.446 77 A N 1.674 124.595 122.820 0.168 0.000 2.455 77 A HA 0.749 5.069 4.320 0.000 0.000 0.300 77 A C -0.930 176.734 177.584 0.134 0.000 1.040 77 A CA -0.610 51.533 52.037 0.176 0.000 0.697 77 A CB 1.332 20.441 19.000 0.181 0.000 1.265 77 A HN 1.607 nan 8.150 nan 0.000 0.407 78 F N 4.748 124.703 119.950 0.008 0.000 2.602 78 F HA 0.425 4.952 4.527 0.000 0.000 0.367 78 F C -1.390 174.432 175.800 0.036 0.000 1.126 78 F CA -0.732 57.282 58.000 0.023 0.000 1.321 78 F CB 1.000 40.007 39.000 0.012 0.000 1.094 78 F HN 0.360 nan 8.300 nan 0.000 0.594 79 P HA 0.121 nan 4.420 nan 0.000 0.263 79 P C -0.370 176.729 177.300 -0.335 0.000 1.448 79 P CA 0.232 62.717 63.100 -1.025 0.000 0.983 79 P CB -0.048 31.023 31.700 -1.049 0.000 1.481 80 Q N 1.086 120.783 119.800 -0.172 0.000 2.428 80 Q HA 0.112 4.452 4.340 0.000 0.000 0.276 80 Q C 0.384 176.344 176.000 -0.068 0.000 1.059 80 Q CA 0.212 55.964 55.803 -0.085 0.000 0.923 80 Q CB -0.166 28.553 28.738 -0.031 0.000 1.283 80 Q HN 0.217 nan 8.270 nan 0.000 0.447 81 R N 0.844 121.310 120.500 -0.057 0.000 2.297 81 R HA 0.627 4.967 4.340 0.000 0.000 0.308 81 R C -0.350 175.912 176.300 -0.063 0.000 1.029 81 R CA -0.473 55.593 56.100 -0.057 0.000 0.929 81 R CB 0.374 30.649 30.300 -0.042 0.000 1.046 81 R HN 0.809 nan 8.270 nan 0.000 0.461 82 I N -2.494 118.012 120.570 -0.106 0.000 2.934 82 I HA 0.777 4.947 4.170 0.000 0.000 0.306 82 I C -0.042 176.022 176.117 -0.090 0.000 1.110 82 I CA -0.952 60.277 61.300 -0.118 0.000 1.019 82 I CB 1.891 39.750 38.000 -0.234 0.000 1.227 82 I HN 0.630 nan 8.210 nan 0.000 0.434 86 L N 0.921 122.029 121.223 -0.192 0.000 2.431 86 L HA 1.005 5.345 4.340 0.000 0.000 0.266 86 L C -0.354 176.534 176.870 0.029 0.000 0.978 86 L CA -0.799 54.017 54.840 -0.040 0.000 0.822 86 L CB 2.008 44.000 42.059 -0.111 0.000 1.310 86 L HN 0.965 nan 8.230 nan 0.000 0.409 87 R N 2.921 123.469 120.500 0.081 0.000 2.764 87 R HA 0.855 5.195 4.340 0.000 0.000 0.270 87 R C -1.787 174.500 176.300 -0.023 0.000 1.014 87 R CA -1.049 55.039 56.100 -0.019 0.000 0.904 87 R CB 1.559 31.817 30.300 -0.069 0.000 1.236 87 R HN 0.240 nan 8.270 nan 0.000 0.466 88 V N 1.506 121.379 119.914 -0.068 0.000 2.394 88 V HA 0.522 4.643 4.120 0.000 0.000 0.282 88 V C 0.608 176.636 176.094 -0.110 0.000 1.031 88 V CA 0.083 62.316 62.300 -0.111 0.000 0.881 88 V CB 0.984 32.728 31.823 -0.131 0.000 0.982 88 V HN 1.041 nan 8.190 nan 0.000 0.451 89 A N 5.256 128.002 122.820 -0.124 0.000 1.974 89 A HA 0.495 4.815 4.320 0.000 0.000 0.219 89 A C 1.474 178.999 177.584 -0.098 0.000 1.479 89 A CA 0.920 52.898 52.037 -0.097 0.000 0.615 89 A CB -0.302 18.650 19.000 -0.081 0.000 1.130 89 A HN 0.888 nan 8.150 nan 0.000 0.497 90 R N -0.442 119.993 120.500 -0.108 0.000 2.297 90 R HA 0.647 4.987 4.340 0.000 0.000 0.308 90 R C -1.030 175.202 176.300 -0.114 0.000 1.029 90 R CA -0.356 55.690 56.100 -0.091 0.000 0.929 90 R CB 0.052 30.309 30.300 -0.071 0.000 1.046 90 R HN 0.687 nan 8.270 nan 0.000 0.461 91 L N 2.884 124.057 121.223 -0.085 0.000 2.318 91 L HA 0.688 5.028 4.340 0.000 0.000 0.277 91 L C 0.622 177.464 176.870 -0.047 0.000 1.008 91 L CA -0.601 54.193 54.840 -0.078 0.000 0.846 91 L CB 1.475 43.491 42.059 -0.072 0.000 1.220 91 L HN 0.872 nan 8.230 nan 0.000 0.423 92 G N 2.606 111.386 108.800 -0.032 0.000 2.531 92 G HA2 0.085 4.045 3.960 0.000 0.000 0.281 92 G HA3 0.085 4.045 3.960 0.000 0.000 0.281 92 G C 0.477 175.373 174.900 -0.006 0.000 1.382 92 G CA -0.027 45.065 45.100 -0.013 0.000 1.045 92 G HN 0.636 nan 8.290 nan 0.000 0.533 93 N N -1.034 117.668 118.700 0.003 0.000 2.142 93 N HA -0.128 4.612 4.740 0.000 0.000 0.186 93 N C 1.887 177.410 175.510 0.020 0.000 1.023 93 N CA 2.043 55.096 53.050 0.004 0.000 0.852 93 N CB 0.110 38.600 38.487 0.006 0.000 0.998 93 N HN 0.377 nan 8.380 nan 0.000 0.424 94 S N -2.118 113.613 115.700 0.052 0.000 2.900 94 S HA 0.341 4.812 4.470 0.000 0.000 0.253 94 S C -0.327 174.390 174.600 0.195 0.000 1.029 94 S CA -0.329 57.935 58.200 0.107 0.000 1.096 94 S CB -0.285 62.967 63.200 0.087 0.000 1.067 94 S HN 0.207 nan 8.310 nan 0.000 0.610 95 S N 0.054 115.842 115.700 0.147 0.000 2.618 95 S HA 0.852 5.322 4.470 0.000 0.000 0.277 95 S C -1.237 173.410 174.600 0.078 0.000 1.138 95 S CA -0.761 57.528 58.200 0.148 0.000 0.844 95 S CB 1.753 64.994 63.200 0.069 0.000 1.127 95 S HN 0.762 nan 8.310 nan 0.000 0.474 96 V N 0.758 120.677 119.914 0.007 0.000 2.851 96 V HA 0.564 4.684 4.120 0.000 0.000 0.307 96 V C -1.614 174.233 176.094 -0.411 0.000 1.129 96 V CA -0.409 61.767 62.300 -0.207 0.000 0.932 96 V CB 1.995 33.670 31.823 -0.246 0.000 1.024 96 V HN 1.068 nan 8.190 nan 0.000 0.426 97 Q N 4.629 124.197 119.800 -0.388 0.000 2.340 97 Q HA 0.492 4.832 4.340 0.000 0.000 0.259 97 Q C -1.795 173.930 176.000 -0.458 0.000 0.964 97 Q CA -0.517 55.068 55.803 -0.363 0.000 0.900 97 Q CB 1.117 29.756 28.738 -0.166 0.000 1.228 97 Q HN 0.750 nan 8.270 nan 0.000 0.449 98 Y N 1.322 121.431 120.300 -0.318 0.000 2.299 98 Y HA 0.474 5.024 4.550 0.000 0.000 0.326 98 Y C 0.659 176.427 175.900 -0.220 0.000 1.164 98 Y CA -0.219 57.684 58.100 -0.327 0.000 1.234 98 Y CB 1.095 39.195 38.460 -0.600 0.000 1.219 98 Y HN 0.620 nan 8.280 nan 0.000 0.497 99 E N 3.399 123.613 120.200 0.022 0.000 2.176 99 E HA 0.726 5.076 4.350 0.000 0.000 0.267 99 E C -1.686 174.971 176.600 0.096 0.000 0.893 99 E CA -0.781 55.647 56.400 0.045 0.000 0.761 99 E CB 1.275 31.017 29.700 0.068 0.000 1.133 99 E HN 0.646 nan 8.360 nan 0.000 0.409 100 L N 0.557 121.723 121.223 -0.095 0.000 2.354 100 L HA 0.963 5.303 4.340 0.000 0.000 0.264 100 L C 0.023 176.707 176.870 -0.311 0.000 1.008 100 L CA -0.823 53.851 54.840 -0.276 0.000 0.819 100 L CB 2.507 44.206 42.059 -0.600 0.000 1.339 100 L HN 0.807 nan 8.230 nan 0.000 0.420 101 A N 1.981 124.536 122.820 -0.441 0.000 2.520 101 A HA 0.765 5.085 4.320 0.000 0.000 0.298 101 A C -1.789 175.529 177.584 -0.443 0.000 1.051 101 A CA -0.415 51.331 52.037 -0.484 0.000 0.690 101 A CB 1.496 20.032 19.000 -0.772 0.000 1.281 101 A HN 0.652 nan 8.150 nan 0.000 0.402 102 L N 1.950 122.943 121.223 -0.385 0.000 2.295 102 L HA 0.852 5.192 4.340 0.000 0.000 0.285 102 L C -1.626 174.953 176.870 -0.486 0.000 1.035 102 L CA -0.418 54.279 54.840 -0.238 0.000 0.806 102 L CB 0.693 42.757 42.059 0.009 0.000 1.214 102 L HN 0.635 nan 8.230 nan 0.000 0.426 103 F N 4.421 124.382 119.950 0.020 0.000 2.546 103 F HA 0.449 4.976 4.527 0.000 0.000 0.320 103 F C -0.372 175.428 175.800 -0.001 0.000 1.076 103 F CA -0.877 57.140 58.000 0.028 0.000 0.928 103 F CB 1.615 40.629 39.000 0.023 0.000 1.189 103 F HN 0.203 nan 8.300 nan 0.000 0.465 104 L N 2.302 123.637 121.223 0.187 0.000 2.349 104 L HA 0.184 4.524 4.340 0.000 0.000 0.275 104 L C 1.642 178.564 176.870 0.088 0.000 1.115 104 L CA 0.322 55.221 54.840 0.099 0.000 0.820 104 L CB 0.763 42.869 42.059 0.078 0.000 1.135 104 L HN 0.815 nan 8.230 nan 0.000 0.445 105 E N 2.468 122.690 120.200 0.036 0.000 2.187 105 E HA -0.139 4.211 4.350 0.000 0.000 0.199 105 E C 0.293 176.887 176.600 -0.009 0.000 1.004 105 E CA 1.010 57.412 56.400 0.004 0.000 0.813 105 E CB 0.165 29.856 29.700 -0.015 0.000 0.736 105 E HN 0.776 nan 8.360 nan 0.000 0.468 106 G N -0.354 108.450 108.800 0.007 0.000 2.605 106 G HA2 0.567 4.527 3.960 0.000 0.000 0.304 106 G HA3 0.567 4.527 3.960 0.000 0.000 0.304 106 G C -1.081 173.838 174.900 0.033 0.000 1.333 106 G CA 0.360 45.462 45.100 0.003 0.000 0.973 106 G HN 0.391 nan 8.290 nan 0.000 0.507 107 Q N 1.841 121.668 119.800 0.045 0.000 2.978 107 Q HA 0.330 4.670 4.340 0.000 0.000 0.207 107 Q C 0.509 176.569 176.000 0.101 0.000 1.007 107 Q CA -0.350 55.499 55.803 0.077 0.000 1.100 107 Q CB 0.048 28.852 28.738 0.109 0.000 1.971 107 Q HN 0.681 nan 8.270 nan 0.000 0.536 108 R N 0.078 120.624 120.500 0.078 0.000 2.073 108 R HA 0.109 4.450 4.340 0.000 0.000 0.234 108 R C 1.160 177.591 176.300 0.218 0.000 1.134 108 R CA 2.182 58.329 56.100 0.079 0.000 0.952 108 R CB 0.277 30.604 30.300 0.045 0.000 0.850 108 R HN 0.952 nan 8.270 nan 0.000 0.433 109 E N 0.190 120.528 120.200 0.229 0.000 2.204 109 E HA 0.572 4.922 4.350 0.000 0.000 0.276 109 E C -0.824 175.914 176.600 0.230 0.000 0.974 109 E CA -0.118 56.417 56.400 0.225 0.000 0.815 109 E CB 1.237 30.985 29.700 0.081 0.000 1.119 109 E HN 0.461 nan 8.360 nan 0.000 0.393 110 A N 0.599 123.469 122.820 0.084 0.000 2.462 110 A HA 0.333 4.653 4.320 0.000 0.000 0.243 110 A C 1.368 178.995 177.584 0.071 0.000 1.076 110 A CA 0.081 51.955 52.037 -0.272 0.000 0.773 110 A CB -0.070 18.668 19.000 -0.435 0.000 1.010 110 A HN 0.911 nan 8.150 nan 0.000 0.493 111 C N 1.374 120.702 119.300 0.046 0.000 2.485 111 C HA 0.476 4.936 4.460 0.000 0.000 0.277 111 C C 1.426 176.536 174.990 0.200 0.000 1.376 111 C CA 1.099 60.227 59.018 0.184 0.000 1.759 111 C CB -1.395 26.437 27.740 0.152 0.000 1.970 111 C HN 1.046 nan 8.230 nan 0.000 0.509 112 A N -0.904 121.973 122.820 0.096 0.000 2.608 112 A HA 0.798 5.118 4.320 0.000 0.000 0.292 112 A C -1.617 175.920 177.584 -0.079 0.000 1.066 112 A CA 0.274 52.184 52.037 -0.212 0.000 0.676 112 A CB 0.579 19.488 19.000 -0.151 0.000 1.277 112 A HN 0.787 nan 8.150 nan 0.000 0.413 113 A N -0.116 122.600 122.820 -0.173 0.000 2.513 113 A HA 0.903 5.223 4.320 0.000 0.000 0.296 113 A C -0.155 177.412 177.584 -0.028 0.000 1.052 113 A CA 0.276 52.319 52.037 0.011 0.000 0.714 113 A CB 1.119 20.268 19.000 0.249 0.000 1.279 113 A HN 2.542 nan 8.150 nan 0.000 0.397 114 G N 0.571 109.335 108.800 -0.059 0.000 2.815 114 G HA2 0.764 4.724 3.960 0.000 0.000 0.305 114 G HA3 0.764 4.724 3.960 0.000 0.000 0.305 114 G C -1.287 173.537 174.900 -0.128 0.000 1.277 114 G CA -0.738 44.342 45.100 -0.034 0.000 0.795 114 G HN 0.790 nan 8.290 nan 0.000 0.528 115 R N -1.196 119.327 120.500 0.038 0.000 2.698 115 R HA 0.676 5.016 4.340 0.000 0.000 0.275 115 R C -1.467 175.045 176.300 0.354 0.000 1.001 115 R CA -0.637 55.523 56.100 0.101 0.000 0.896 115 R CB 2.327 32.685 30.300 0.098 0.000 1.218 115 R HN 0.692 nan 8.270 nan 0.000 0.462 116 F N -1.623 118.374 119.950 0.079 0.000 2.686 116 F HA 0.730 5.257 4.527 0.000 0.000 0.311 116 F C -1.726 174.163 175.800 0.149 0.000 1.128 116 F CA -1.263 56.818 58.000 0.136 0.000 0.946 116 F CB 1.016 40.117 39.000 0.169 0.000 1.336 116 F HN 0.131 nan 8.300 nan 0.000 0.457 117 V N 1.669 121.675 119.914 0.154 0.000 2.448 117 V HA 0.392 4.512 4.120 0.000 0.000 0.295 117 V C -0.776 175.397 176.094 0.132 0.000 1.025 117 V CA -0.501 61.814 62.300 0.025 0.000 0.859 117 V CB 1.329 33.177 31.823 0.041 0.000 0.988 117 V HN 0.910 nan 8.190 nan 0.000 0.431 118 H N 2.300 121.378 119.070 0.014 0.000 2.473 118 H HA 0.598 5.154 4.556 0.000 0.000 0.327 118 H C -0.723 174.523 175.328 -0.137 0.000 1.105 118 H CA -0.750 55.254 56.048 -0.073 0.000 1.280 118 H CB 1.995 31.644 29.762 -0.188 0.000 1.450 118 H HN 0.460 nan 8.280 nan 0.000 0.492 119 V N 5.343 125.236 119.914 -0.034 0.000 2.394 119 V HA 0.130 4.250 4.120 0.000 0.000 0.282 119 V C -0.391 175.587 176.094 -0.194 0.000 1.031 119 V CA -0.564 61.715 62.300 -0.034 0.000 0.881 119 V CB 0.598 32.434 31.823 0.020 0.000 0.982 119 V HN 0.538 nan 8.190 nan 0.000 0.451 120 F N 4.591 124.555 119.950 0.023 0.000 2.410 120 F HA 0.626 5.153 4.527 0.000 0.000 0.348 120 F C 0.371 176.170 175.800 -0.001 0.000 1.106 120 F CA -0.316 57.681 58.000 -0.004 0.000 1.163 120 F CB 1.571 40.571 39.000 0.001 0.000 1.129 120 F HN 0.409 nan 8.300 nan 0.000 0.516 121 V N -1.624 118.368 119.914 0.130 0.000 3.078 121 V HA 0.891 5.011 4.120 0.000 0.000 0.311 121 V C -0.425 175.710 176.094 0.069 0.000 1.138 121 V CA -1.271 61.073 62.300 0.073 0.000 1.007 121 V CB 0.799 32.638 31.823 0.026 0.000 1.045 121 V HN 0.781 nan 8.190 nan 0.000 0.432 122 E N 0.978 121.207 120.200 0.049 0.000 2.324 122 E HA 0.360 4.710 4.350 0.000 0.000 0.271 122 E C 1.108 177.724 176.600 0.028 0.000 1.028 122 E CA 0.304 56.726 56.400 0.038 0.000 0.890 122 E CB 1.067 30.785 29.700 0.029 0.000 1.004 122 E HN 0.976 nan 8.360 nan 0.000 0.431 123 R N 1.972 122.488 120.500 0.027 0.000 2.132 123 R HA -0.245 4.096 4.340 0.000 0.000 0.233 123 R C 2.987 179.295 176.300 0.014 0.000 1.125 123 R CA 3.332 59.443 56.100 0.018 0.000 0.914 123 R CB -1.520 28.791 30.300 0.019 0.000 0.845 123 R HN 1.088 nan 8.270 nan 0.000 0.431 124 R N 0.143 120.652 120.500 0.014 0.000 2.208 124 R HA -0.239 4.101 4.340 0.000 0.000 0.262 124 R C 2.499 178.806 176.300 0.011 0.000 1.166 124 R CA 3.131 59.238 56.100 0.012 0.000 0.987 124 R CB -1.708 28.599 30.300 0.012 0.000 0.887 124 R HN 0.891 nan 8.270 nan 0.000 0.459 125 S N -4.619 111.089 115.700 0.013 0.000 2.589 125 S HA 0.300 4.770 4.470 0.000 0.000 0.235 125 S C 1.167 175.774 174.600 0.012 0.000 1.051 125 S CA 0.866 59.073 58.200 0.012 0.000 0.978 125 S CB 0.574 63.782 63.200 0.013 0.000 0.929 125 S HN 0.811 nan 8.310 nan 0.000 0.523 126 S N 0.405 116.112 115.700 0.013 0.000 3.146 126 S HA -0.175 4.295 4.470 0.000 0.000 0.285 126 S C 0.437 175.046 174.600 0.016 0.000 1.293 126 S CA 1.012 59.218 58.200 0.011 0.000 1.137 126 S CB -1.579 61.626 63.200 0.007 0.000 1.357 126 S HN 0.802 nan 8.310 nan 0.000 0.678 127 R N 1.868 122.379 120.500 0.019 0.000 2.347 127 R HA 0.387 4.727 4.340 0.000 0.000 0.304 127 R C -2.842 173.477 176.300 0.032 0.000 1.072 127 R CA -1.539 54.575 56.100 0.022 0.000 0.980 127 R CB -0.219 30.092 30.300 0.020 0.000 0.986 127 R HN 0.171 nan 8.270 nan 0.000 0.448 128 P HA 0.059 nan 4.420 nan 0.000 0.266 128 P C -0.706 176.627 177.300 0.054 0.000 1.195 128 P CA -0.032 63.099 63.100 0.051 0.000 0.768 128 P CB 0.556 32.283 31.700 0.046 0.000 0.838 129 V N -0.580 119.379 119.914 0.075 0.000 2.960 129 V HA 0.847 4.967 4.120 0.000 0.000 0.315 129 V C -0.109 176.019 176.094 0.057 0.000 1.087 129 V CA -1.767 60.568 62.300 0.058 0.000 0.982 129 V CB 1.412 33.267 31.823 0.054 0.000 1.039 129 V HN 0.599 nan 8.190 nan 0.000 0.437 130 A N 3.044 125.880 122.820 0.027 0.000 2.540 130 A HA 0.441 4.761 4.320 0.000 0.000 0.239 130 A C 0.277 177.847 177.584 -0.023 0.000 1.061 130 A CA -0.163 51.877 52.037 0.006 0.000 0.758 130 A CB -0.543 18.454 19.000 -0.005 0.000 0.991 130 A HN 0.872 nan 8.150 nan 0.000 0.502 131 I N 4.011 124.543 120.570 -0.063 0.000 2.742 131 I HA 0.007 4.177 4.170 0.000 0.000 0.287 131 I C -1.699 174.326 176.117 -0.153 0.000 1.186 131 I CA -0.938 60.247 61.300 -0.192 0.000 1.417 131 I CB 0.136 37.978 38.000 -0.264 0.000 1.377 131 I HN 0.476 nan 8.210 nan 0.000 0.556 132 P HA -0.033 nan 4.420 nan 0.000 0.263 132 P C 0.815 178.050 177.300 -0.109 0.000 1.175 132 P CA 0.319 63.356 63.100 -0.106 0.000 0.761 132 P CB 0.613 32.255 31.700 -0.097 0.000 0.794 133 Q N 2.913 122.671 119.800 -0.072 0.000 2.065 133 Q HA -0.342 3.998 4.340 0.000 0.000 0.213 133 Q C 2.279 178.242 176.000 -0.062 0.000 1.012 133 Q CA 3.249 59.017 55.803 -0.059 0.000 0.876 133 Q CB -2.186 26.528 28.738 -0.040 0.000 0.954 133 Q HN 0.674 nan 8.270 nan 0.000 0.413 134 E N -0.127 120.037 120.200 -0.060 0.000 2.085 134 E HA 0.104 4.454 4.350 0.000 0.000 0.194 134 E C 2.546 179.104 176.600 -0.069 0.000 0.994 134 E CA 3.132 59.499 56.400 -0.055 0.000 0.801 134 E CB -1.465 28.205 29.700 -0.050 0.000 0.743 134 E HN 1.451 nan 8.360 nan 0.000 0.453 135 L N 0.597 121.758 121.223 -0.104 0.000 1.994 135 L HA 0.176 4.516 4.340 0.000 0.000 0.208 135 L C 3.119 179.918 176.870 -0.118 0.000 1.071 135 L CA 3.684 58.440 54.840 -0.140 0.000 0.745 135 L CB -2.176 39.713 42.059 -0.284 0.000 0.892 135 L HN 0.770 nan 8.230 nan 0.000 0.431 136 R N -0.119 120.303 120.500 -0.130 0.000 2.083 136 R HA -0.270 4.070 4.340 0.000 0.000 0.237 136 R C 2.163 178.439 176.300 -0.039 0.000 1.137 136 R CA 2.001 58.046 56.100 -0.092 0.000 0.951 136 R CB -1.874 28.375 30.300 -0.086 0.000 0.851 136 R HN 0.763 nan 8.270 nan 0.000 0.434 137 D N -0.084 120.298 120.400 -0.029 0.000 2.123 137 D HA -0.037 4.603 4.640 0.000 0.000 0.196 137 D C 2.243 178.561 176.300 0.031 0.000 0.992 137 D CA 1.821 55.819 54.000 -0.004 0.000 0.833 137 D CB -0.334 40.461 40.800 -0.008 0.000 0.954 137 D HN 0.564 nan 8.370 nan 0.000 0.455 138 A N 0.190 123.031 122.820 0.036 0.000 1.902 138 A HA -0.122 4.198 4.320 0.000 0.000 0.217 138 A C 2.316 180.046 177.584 0.244 0.000 1.181 138 A CA 0.956 53.064 52.037 0.118 0.000 0.623 138 A CB -0.718 18.288 19.000 0.009 0.000 0.818 138 A HN 0.246 nan 8.150 nan 0.000 0.443 139 L N -0.920 120.397 121.223 0.156 0.000 2.093 139 L HA -0.148 4.192 4.340 0.000 0.000 0.208 139 L C 3.043 179.937 176.870 0.040 0.000 1.085 139 L CA 0.921 55.832 54.840 0.117 0.000 0.755 139 L CB -0.580 41.511 42.059 0.054 0.000 0.904 139 L HN 0.434 nan 8.230 nan 0.000 0.435 140 A N 0.259 123.094 122.820 0.025 0.000 1.972 140 A HA -0.119 4.201 4.320 0.000 0.000 0.219 140 A C 2.472 180.067 177.584 0.017 0.000 1.169 140 A CA 1.525 53.565 52.037 0.005 0.000 0.635 140 A CB -0.544 18.456 19.000 -0.001 0.000 0.810 140 A HN 0.389 nan 8.150 nan 0.000 0.446 141 A N -0.709 122.143 122.820 0.053 0.000 2.121 141 A HA 0.153 4.473 4.320 0.000 0.000 0.218 141 A C 1.779 179.384 177.584 0.036 0.000 1.154 141 A CA 1.034 53.111 52.037 0.066 0.000 0.679 141 A CB -0.399 18.676 19.000 0.125 0.000 0.795 141 A HN 0.470 nan 8.150 nan 0.000 0.458 142 L N -0.619 120.600 121.223 -0.006 0.000 2.607 142 L HA 0.084 4.424 4.340 0.000 0.000 0.228 142 L C 0.937 177.770 176.870 -0.061 0.000 1.123 142 L CA -0.183 54.613 54.840 -0.073 0.000 0.890 142 L CB -0.139 41.819 42.059 -0.169 0.000 1.103 142 L HN 0.460 nan 8.230 nan 0.000 0.468 143 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 143 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 143 Q CA 0.000 55.773 55.803 -0.049 0.000 1.022 143 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481