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 3g2s_1_B DATA FIRST_RESID 6 DATA SEQUENCE EPETLEARIN RATNPLNKEL DWASINGFcE QLNEDFEGPP LATRLLAHKI DATA SEQUENCE QSPQEWEAIQ ALTVLETcMK SCGKRFHDEV GKFRFLNELI KVVSPKYLGS DATA SEQUENCE RTSEKVKNKI LELLYSWTVG LPEEVKIAEA YQMLKKQGIV K 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.607 176.600 0.011 0.000 1.382 6 E CA 0.000 56.405 56.400 0.008 0.000 0.976 6 E CB 0.000 29.706 29.700 0.009 0.000 0.812 7 P HA 0.092 nan 4.420 nan 0.000 0.233 7 P C 0.829 178.140 177.300 0.018 0.000 1.167 7 P CA 0.903 64.011 63.100 0.014 0.000 0.770 7 P CB 0.124 31.831 31.700 0.012 0.000 0.837 8 E N -0.824 119.382 120.200 0.011 0.000 2.442 8 E HA -0.005 4.422 4.350 0.128 0.000 0.195 8 E C 0.705 177.306 176.600 0.002 0.000 1.030 8 E CA 0.231 56.634 56.400 0.005 0.000 0.869 8 E CB -0.356 29.340 29.700 -0.005 0.000 0.857 8 E HN 0.327 nan 8.360 nan 0.000 0.505 9 T N -1.423 113.137 114.554 0.011 0.000 2.802 9 T HA 0.062 4.489 4.350 0.128 0.000 0.305 9 T C 1.403 176.123 174.700 0.033 0.000 1.053 9 T CA -0.428 61.678 62.100 0.011 0.000 1.058 9 T CB 0.898 69.778 68.868 0.019 0.000 0.988 9 T HN -0.028 nan 8.240 nan 0.000 0.539 10 L N 0.288 121.524 121.223 0.021 0.000 2.127 10 L HA -0.134 4.284 4.340 0.128 0.000 0.211 10 L C 2.873 179.875 176.870 0.221 0.000 1.089 10 L CA 1.670 56.567 54.840 0.095 0.000 0.757 10 L CB -0.652 41.412 42.059 0.008 0.000 0.899 10 L HN 0.763 nan 8.230 nan 0.000 0.434 11 E N 0.139 120.411 120.200 0.120 0.000 2.028 11 E HA -0.160 4.267 4.350 0.128 0.000 0.191 11 E C 2.287 178.931 176.600 0.074 0.000 0.988 11 E CA 1.391 57.847 56.400 0.095 0.000 0.799 11 E CB -0.287 29.447 29.700 0.056 0.000 0.755 11 E HN 0.429 nan 8.360 nan 0.000 0.447 12 A N 0.968 123.824 122.820 0.059 0.000 1.933 12 A HA -0.181 4.216 4.320 0.128 0.000 0.218 12 A C 2.027 179.640 177.584 0.048 0.000 1.175 12 A CA 1.361 53.423 52.037 0.041 0.000 0.628 12 A CB -0.340 18.678 19.000 0.031 0.000 0.814 12 A HN 0.051 nan 8.150 nan 0.000 0.444 13 R N -1.200 119.357 120.500 0.095 0.000 2.073 13 R HA -0.105 4.312 4.340 0.128 0.000 0.234 13 R C 2.001 178.339 176.300 0.064 0.000 1.134 13 R CA 1.553 57.728 56.100 0.125 0.000 0.952 13 R CB -0.561 29.883 30.300 0.240 0.000 0.850 13 R HN 0.519 nan 8.270 nan 0.000 0.433 14 I N 1.930 122.531 120.570 0.051 0.000 2.394 14 I HA -0.206 4.041 4.170 0.128 0.000 0.251 14 I C 1.374 177.400 176.117 -0.153 0.000 1.136 14 I CA 1.356 62.522 61.300 -0.224 0.000 1.425 14 I CB -0.306 37.508 38.000 -0.310 0.000 1.079 14 I HN 0.079 nan 8.210 nan 0.000 0.425 15 N N 0.393 119.056 118.700 -0.061 0.000 2.188 15 N HA -0.147 4.670 4.740 0.128 0.000 0.184 15 N C 2.022 177.489 175.510 -0.071 0.000 1.018 15 N CA 1.045 54.063 53.050 -0.054 0.000 0.858 15 N CB -0.345 38.134 38.487 -0.014 0.000 0.989 15 N HN 0.380 nan 8.380 nan 0.000 0.426 16 R N 0.563 121.028 120.500 -0.059 0.000 2.062 16 R HA 0.080 4.497 4.340 0.128 0.000 0.231 16 R C 2.015 178.243 176.300 -0.119 0.000 1.136 16 R CA 1.221 57.283 56.100 -0.063 0.000 0.948 16 R CB -0.273 30.009 30.300 -0.031 0.000 0.845 16 R HN 0.169 nan 8.270 nan 0.000 0.430 17 A N -0.020 122.707 122.820 -0.155 0.000 2.076 17 A HA -0.131 4.266 4.320 0.128 0.000 0.220 17 A C 1.711 179.101 177.584 -0.324 0.000 1.160 17 A CA 1.964 53.859 52.037 -0.237 0.000 0.653 17 A CB -0.339 18.501 19.000 -0.266 0.000 0.801 17 A HN 0.554 nan 8.150 nan 0.000 0.455 18 T N -3.821 110.557 114.554 -0.293 0.000 3.145 18 T HA 0.161 4.588 4.350 0.128 0.000 0.281 18 T C 0.241 174.761 174.700 -0.299 0.000 1.003 18 T CA -0.280 61.611 62.100 -0.349 0.000 0.901 18 T CB -0.507 68.183 68.868 -0.296 0.000 1.112 18 T HN 0.198 nan 8.240 nan 0.000 0.535 19 N N 3.979 122.550 118.700 -0.215 0.000 2.411 19 N HA 0.082 4.899 4.740 0.128 0.000 0.265 19 N C -1.414 174.027 175.510 -0.115 0.000 1.266 19 N CA -1.603 51.373 53.050 -0.122 0.000 0.889 19 N CB 1.481 39.930 38.487 -0.064 0.000 1.069 19 N HN 0.136 nan 8.380 nan 0.000 0.476 20 P HA -0.078 nan 4.420 nan 0.000 0.234 20 P C 1.060 178.504 177.300 0.240 0.000 1.167 20 P CA 0.843 64.001 63.100 0.095 0.000 0.763 20 P CB 0.348 32.096 31.700 0.079 0.000 0.835 21 L N -1.551 119.756 121.223 0.139 0.000 2.509 21 L HA 0.099 4.516 4.340 0.128 0.000 0.222 21 L C 0.673 177.647 176.870 0.172 0.000 1.123 21 L CA -0.076 54.843 54.840 0.133 0.000 0.856 21 L CB -0.765 41.336 42.059 0.070 0.000 0.985 21 L HN -0.096 nan 8.230 nan 0.000 0.456 22 N N 1.542 120.375 118.700 0.221 0.000 2.357 22 N HA -0.068 4.749 4.740 0.128 0.000 0.257 22 N C 0.909 176.629 175.510 0.351 0.000 1.250 22 N CA 0.519 53.718 53.050 0.248 0.000 0.862 22 N CB 0.786 39.379 38.487 0.175 0.000 1.066 22 N HN 0.151 nan 8.380 nan 0.000 0.468 23 K N 1.079 121.588 120.400 0.182 0.000 2.296 23 K HA -0.042 4.355 4.320 0.128 0.000 0.200 23 K C 0.330 176.987 176.600 0.095 0.000 1.048 23 K CA 0.824 57.165 56.287 0.090 0.000 0.966 23 K CB 0.225 32.753 32.500 0.046 0.000 0.754 23 K HN 0.753 nan 8.250 nan 0.000 0.466 24 E N -0.518 119.819 120.200 0.229 0.000 2.439 24 E HA 0.172 4.599 4.350 0.128 0.000 0.279 24 E C -1.076 175.692 176.600 0.280 0.000 1.077 24 E CA -0.819 55.741 56.400 0.267 0.000 0.849 24 E CB 0.563 30.346 29.700 0.138 0.000 1.408 24 E HN -0.158 nan 8.360 nan 0.000 0.457 25 L N 1.388 122.730 121.223 0.197 0.000 2.540 25 L HA 0.055 4.472 4.340 0.128 0.000 0.276 25 L C 0.118 176.835 176.870 -0.254 0.000 1.212 25 L CA 0.310 55.044 54.840 -0.177 0.000 0.893 25 L CB -0.053 41.746 42.059 -0.434 0.000 1.138 25 L HN 0.552 nan 8.230 nan 0.000 0.491 26 D N 2.728 122.935 120.400 -0.322 0.000 2.500 26 D HA 0.072 4.789 4.640 0.128 0.000 0.219 26 D C 0.472 176.675 176.300 -0.160 0.000 1.137 26 D CA -0.214 53.689 54.000 -0.162 0.000 0.946 26 D CB 0.347 41.079 40.800 -0.113 0.000 1.022 26 D HN 0.344 nan 8.370 nan 0.000 0.518 27 W N 2.673 123.984 121.300 0.018 0.000 2.518 27 W HA 0.038 4.740 4.660 0.071 0.000 0.273 27 W C 2.327 178.853 176.519 0.012 0.000 1.247 27 W CA 0.570 57.923 57.345 0.014 0.000 1.288 27 W CB 0.147 29.620 29.460 0.022 0.000 1.107 27 W HN 0.534 nan 8.180 nan 0.000 0.586 28 A N -0.273 122.675 122.820 0.213 0.000 1.883 28 A HA -0.239 4.158 4.320 0.128 0.000 0.217 28 A C 2.007 179.645 177.584 0.090 0.000 1.186 28 A CA 2.389 54.503 52.037 0.129 0.000 0.624 28 A CB -1.070 17.983 19.000 0.089 0.000 0.822 28 A HN 0.170 nan 8.150 nan 0.000 0.444 29 S N -0.573 115.154 115.700 0.046 0.000 2.387 29 S HA -0.005 4.543 4.470 0.128 0.000 0.226 29 S C 1.791 176.407 174.600 0.027 0.000 1.026 29 S CA 1.132 59.344 58.200 0.020 0.000 0.972 29 S CB -0.421 62.760 63.200 -0.031 0.000 0.814 29 S HN 0.524 nan 8.310 nan 0.000 0.477 30 I N 2.139 122.702 120.570 -0.011 0.000 2.142 30 I HA -0.227 4.021 4.170 0.128 0.000 0.240 30 I C 1.959 178.158 176.117 0.136 0.000 1.078 30 I CA 1.322 62.616 61.300 -0.010 0.000 1.343 30 I CB -0.501 37.408 38.000 -0.150 0.000 1.046 30 I HN 0.294 nan 8.210 nan 0.000 0.405 31 N N 0.457 119.273 118.700 0.193 0.000 2.244 31 N HA -0.118 4.700 4.740 0.128 0.000 0.183 31 N C 1.944 177.511 175.510 0.096 0.000 1.016 31 N CA 1.021 54.168 53.050 0.161 0.000 0.866 31 N CB -0.258 38.330 38.487 0.169 0.000 0.980 31 N HN 0.407 nan 8.380 nan 0.000 0.430 32 G N 0.575 109.431 108.800 0.095 0.000 2.418 32 G HA2 -0.280 3.757 3.960 0.128 0.000 0.217 32 G HA3 -0.280 3.757 3.960 0.128 0.000 0.217 32 G C 1.253 176.186 174.900 0.056 0.000 1.158 32 G CA 0.282 45.418 45.100 0.061 0.000 0.771 32 G HN 0.283 nan 8.290 nan 0.000 0.545 33 F N 1.308 121.226 119.950 -0.054 0.000 2.065 33 F HA -0.226 4.301 4.527 0.000 0.000 0.298 33 F C 2.804 178.528 175.800 -0.127 0.000 1.112 33 F CA 1.958 59.908 58.000 -0.084 0.000 1.212 33 F CB -0.423 38.523 39.000 -0.090 0.000 0.975 33 F HN 0.217 nan 8.300 nan 0.000 0.476 34 c N 0.381 118.981 118.600 0.001 0.000 2.425 34 c HA -0.161 4.486 4.570 0.128 0.000 0.277 34 c C 2.572 176.521 174.090 -0.234 0.000 1.280 34 c CA 1.274 57.489 56.329 -0.189 0.000 1.744 34 c CB -1.332 41.129 42.510 -0.082 0.000 1.989 34 c HN 0.547 nan 8.230 nan 0.000 0.491 35 E N 0.444 120.561 120.200 -0.138 0.000 2.077 35 E HA -0.271 4.156 4.350 0.128 0.000 0.193 35 E C 2.190 178.692 176.600 -0.163 0.000 0.989 35 E CA 1.414 57.739 56.400 -0.124 0.000 0.800 35 E CB -0.197 29.465 29.700 -0.064 0.000 0.746 35 E HN 0.693 nan 8.360 nan 0.000 0.452 36 Q N 0.786 120.466 119.800 -0.200 0.000 2.187 36 Q HA -0.127 4.290 4.340 0.128 0.000 0.199 36 Q C 2.136 177.970 176.000 -0.277 0.000 0.957 36 Q CA 1.022 56.701 55.803 -0.207 0.000 0.857 36 Q CB -0.100 28.528 28.738 -0.183 0.000 0.929 36 Q HN 0.335 nan 8.270 nan 0.000 0.453 37 L N -0.663 120.304 121.223 -0.427 0.000 2.201 37 L HA 0.035 4.452 4.340 0.128 0.000 0.212 37 L C 0.067 176.766 176.870 -0.285 0.000 1.105 37 L CA 1.475 56.063 54.840 -0.420 0.000 0.775 37 L CB -0.849 40.850 42.059 -0.600 0.000 0.913 37 L HN 0.070 nan 8.230 nan 0.000 0.440 38 N N 1.622 120.165 118.700 -0.263 0.000 3.103 38 N HA 0.192 5.009 4.740 0.128 0.000 0.305 38 N C -0.980 174.440 175.510 -0.150 0.000 1.232 38 N CA 0.113 53.044 53.050 -0.198 0.000 1.190 38 N CB -0.214 38.167 38.487 -0.177 0.000 1.461 38 N HN 0.530 nan 8.380 nan 0.000 0.538 39 E N 1.112 121.229 120.200 -0.139 0.000 2.665 39 E HA 0.188 4.615 4.350 0.128 0.000 0.396 39 E C -1.716 174.849 176.600 -0.059 0.000 1.050 39 E CA -0.381 55.969 56.400 -0.082 0.000 0.731 39 E CB 0.628 30.288 29.700 -0.067 0.000 1.568 39 E HN 0.171 nan 8.360 nan 0.000 0.385 40 D N -0.322 120.055 120.400 -0.039 0.000 2.972 40 D HA 0.123 4.841 4.640 0.128 0.000 0.294 40 D C -0.893 175.435 176.300 0.047 0.000 1.211 40 D CA -0.573 53.442 54.000 0.024 0.000 0.732 40 D CB 0.475 41.258 40.800 -0.028 0.000 1.257 40 D HN 0.196 nan 8.370 nan 0.000 0.435 41 F N 0.416 120.340 119.950 -0.042 0.000 2.721 41 F HA 0.187 4.795 4.527 0.134 0.000 0.301 41 F C 1.675 177.454 175.800 -0.036 0.000 1.096 41 F CA 0.208 58.184 58.000 -0.039 0.000 1.308 41 F CB 0.743 39.724 39.000 -0.033 0.000 1.086 41 F HN 0.167 nan 8.300 nan 0.000 0.587 42 E N -0.582 119.654 120.200 0.060 0.000 2.481 42 E HA 0.116 4.543 4.350 0.128 0.000 0.198 42 E C 2.247 178.829 176.600 -0.029 0.000 1.027 42 E CA 0.367 56.779 56.400 0.019 0.000 0.900 42 E CB -0.108 29.612 29.700 0.033 0.000 0.993 42 E HN 0.299 nan 8.360 nan 0.000 0.482 43 G N 2.435 111.192 108.800 -0.071 0.000 2.480 43 G HA2 -0.211 3.826 3.960 0.128 0.000 0.216 43 G HA3 -0.211 3.826 3.960 0.128 0.000 0.216 43 G C -0.803 174.044 174.900 -0.089 0.000 1.200 43 G CA 0.633 45.667 45.100 -0.111 0.000 0.782 43 G HN 0.237 nan 8.290 nan 0.000 0.554 44 P HA -0.054 nan 4.420 nan 0.000 0.215 44 P C -1.277 176.024 177.300 0.001 0.000 1.157 44 P CA 2.002 65.109 63.100 0.012 0.000 0.868 44 P CB -0.782 30.892 31.700 -0.043 0.000 0.788 45 P HA -0.104 nan 4.420 nan 0.000 0.219 45 P C 1.612 178.922 177.300 0.017 0.000 1.150 45 P CA 0.778 63.866 63.100 -0.020 0.000 0.814 45 P CB -0.419 31.274 31.700 -0.013 0.000 0.787 46 L N 0.033 121.269 121.223 0.021 0.000 2.056 46 L HA -0.035 4.382 4.340 0.128 0.000 0.207 46 L C 2.244 179.173 176.870 0.098 0.000 1.078 46 L CA 1.914 56.782 54.840 0.046 0.000 0.749 46 L CB -1.635 40.438 42.059 0.024 0.000 0.901 46 L HN -0.115 nan 8.230 nan 0.000 0.433 47 A N -0.921 121.962 122.820 0.104 0.000 1.908 47 A HA -0.263 4.134 4.320 0.128 0.000 0.218 47 A C 2.357 180.101 177.584 0.266 0.000 1.181 47 A CA 2.711 54.898 52.037 0.251 0.000 0.627 47 A CB -1.433 17.668 19.000 0.170 0.000 0.818 47 A HN 0.635 nan 8.150 nan 0.000 0.445 48 T N -2.227 112.394 114.554 0.112 0.000 2.821 48 T HA -0.137 4.290 4.350 0.128 0.000 0.267 48 T C 1.973 176.780 174.700 0.179 0.000 1.046 48 T CA 1.274 63.331 62.100 -0.073 0.000 1.139 48 T CB -0.353 68.270 68.868 -0.408 0.000 0.871 48 T HN 0.508 nan 8.240 nan 0.000 0.454 49 R N 0.629 121.227 120.500 0.163 0.000 2.081 49 R HA 0.141 4.558 4.340 0.128 0.000 0.235 49 R C 2.611 179.023 176.300 0.187 0.000 1.131 49 R CA 1.286 57.493 56.100 0.177 0.000 0.960 49 R CB -0.611 29.754 30.300 0.110 0.000 0.856 49 R HN 0.396 nan 8.270 nan 0.000 0.436 50 L N 0.489 121.818 121.223 0.177 0.000 2.027 50 L HA -0.194 4.223 4.340 0.128 0.000 0.206 50 L C 2.389 179.361 176.870 0.170 0.000 1.074 50 L CA 1.199 56.139 54.840 0.167 0.000 0.745 50 L CB -0.435 41.731 42.059 0.178 0.000 0.898 50 L HN 0.200 nan 8.230 nan 0.000 0.433 51 L N -0.360 120.977 121.223 0.190 0.000 2.012 51 L HA -0.229 4.188 4.340 0.128 0.000 0.210 51 L C 2.906 179.931 176.870 0.258 0.000 1.073 51 L CA 1.278 56.230 54.840 0.187 0.000 0.748 51 L CB -0.741 41.463 42.059 0.241 0.000 0.891 51 L HN 0.254 nan 8.230 nan 0.000 0.431 52 A N -1.013 122.034 122.820 0.377 0.000 1.883 52 A HA -0.309 4.088 4.320 0.128 0.000 0.217 52 A C 2.293 179.971 177.584 0.158 0.000 1.186 52 A CA 1.972 54.169 52.037 0.265 0.000 0.624 52 A CB -1.035 18.111 19.000 0.244 0.000 0.822 52 A HN 0.558 nan 8.150 nan 0.000 0.444 53 H N -0.264 118.854 119.070 0.081 0.000 2.353 53 H HA -0.086 4.545 4.556 0.126 0.000 0.300 53 H C 1.601 176.942 175.328 0.021 0.000 1.090 53 H CA 1.699 57.771 56.048 0.040 0.000 1.327 53 H CB 0.057 29.841 29.762 0.037 0.000 1.383 53 H HN 0.287 nan 8.280 nan 0.000 0.508 54 K N 0.731 121.106 120.400 -0.041 0.000 2.097 54 K HA -0.075 4.322 4.320 0.128 0.000 0.205 54 K C 2.382 178.916 176.600 -0.110 0.000 1.050 54 K CA 0.700 56.911 56.287 -0.127 0.000 0.938 54 K CB -0.250 32.199 32.500 -0.085 0.000 0.718 54 K HN 0.423 nan 8.250 nan 0.000 0.442 55 I N 1.351 121.899 120.570 -0.037 0.000 2.493 55 I HA -0.236 4.011 4.170 0.128 0.000 0.254 55 I C 1.710 177.800 176.117 -0.045 0.000 1.160 55 I CA 1.109 62.397 61.300 -0.020 0.000 1.445 55 I CB -0.181 37.843 38.000 0.040 0.000 1.086 55 I HN 0.162 nan 8.210 nan 0.000 0.433 56 Q N 0.121 119.877 119.800 -0.074 0.000 2.415 56 Q HA 0.072 4.489 4.340 0.128 0.000 0.206 56 Q C 0.822 176.756 176.000 -0.110 0.000 0.946 56 Q CA -0.154 55.603 55.803 -0.077 0.000 0.951 56 Q CB 0.178 28.882 28.738 -0.057 0.000 1.026 56 Q HN 0.271 nan 8.270 nan 0.000 0.510 57 S N 1.277 116.893 115.700 -0.140 0.000 2.560 57 S HA 0.055 4.602 4.470 0.128 0.000 0.284 57 S C -1.630 172.935 174.600 -0.060 0.000 1.327 57 S CA -1.311 56.810 58.200 -0.131 0.000 1.055 57 S CB 0.688 63.814 63.200 -0.124 0.000 0.868 57 S HN 0.037 nan 8.310 nan 0.000 0.506 58 P HA -0.006 nan 4.420 nan 0.000 0.226 58 P C -0.408 176.893 177.300 0.002 0.000 1.153 58 P CA 0.820 63.913 63.100 -0.011 0.000 0.777 58 P CB 0.077 31.774 31.700 -0.004 0.000 0.794 59 Q N 0.050 119.850 119.800 -0.000 0.000 2.361 59 Q HA 0.067 4.485 4.340 0.128 0.000 0.250 59 Q C 1.242 177.272 176.000 0.050 0.000 1.023 59 Q CA -0.129 55.691 55.803 0.029 0.000 0.915 59 Q CB 0.814 29.570 28.738 0.031 0.000 1.238 59 Q HN 0.235 nan 8.270 nan 0.000 0.451 60 E N 4.190 124.435 120.200 0.075 0.000 2.070 60 E HA -0.250 4.177 4.350 0.128 0.000 0.197 60 E C 1.077 177.779 176.600 0.170 0.000 1.004 60 E CA 1.298 57.755 56.400 0.096 0.000 0.805 60 E CB 0.061 29.814 29.700 0.088 0.000 0.744 60 E HN 0.881 nan 8.360 nan 0.000 0.451 61 W N 1.616 122.897 121.300 -0.031 0.000 2.363 61 W HA -0.215 4.535 4.660 0.151 0.000 0.296 61 W C 1.948 178.437 176.519 -0.050 0.000 1.212 61 W CA 1.425 58.747 57.345 -0.038 0.000 1.260 61 W CB 0.006 29.444 29.460 -0.036 0.000 1.131 61 W HN 0.237 nan 8.180 nan 0.000 0.530 62 E N 0.602 120.761 120.200 -0.067 0.000 2.058 62 E HA -0.229 4.198 4.350 0.128 0.000 0.194 62 E C 2.314 178.800 176.600 -0.191 0.000 0.997 62 E CA 1.902 58.179 56.400 -0.206 0.000 0.801 62 E CB -0.415 29.216 29.700 -0.116 0.000 0.746 62 E HN 0.193 nan 8.360 nan 0.000 0.450 63 A N 1.149 123.914 122.820 -0.091 0.000 1.873 63 A HA -0.145 4.252 4.320 0.128 0.000 0.215 63 A C 2.172 179.717 177.584 -0.066 0.000 1.186 63 A CA 1.204 53.200 52.037 -0.068 0.000 0.616 63 A CB -0.505 18.480 19.000 -0.025 0.000 0.823 63 A HN 0.330 nan 8.150 nan 0.000 0.442 64 I N 0.115 120.666 120.570 -0.032 0.000 2.163 64 I HA -0.287 3.960 4.170 0.128 0.000 0.243 64 I C 2.633 178.660 176.117 -0.150 0.000 1.085 64 I CA 1.706 63.000 61.300 -0.010 0.000 1.347 64 I CB -1.559 36.536 38.000 0.159 0.000 1.044 64 I HN 0.497 nan 8.210 nan 0.000 0.408 65 Q N 0.334 119.898 119.800 -0.393 0.000 2.096 65 Q HA -0.183 4.234 4.340 0.128 0.000 0.204 65 Q C 2.405 178.205 176.000 -0.333 0.000 0.982 65 Q CA 1.987 57.472 55.803 -0.531 0.000 0.850 65 Q CB -0.247 27.995 28.738 -0.826 0.000 0.901 65 Q HN 0.562 nan 8.270 nan 0.000 0.422 66 A N 0.796 123.463 122.820 -0.254 0.000 1.933 66 A HA -0.158 4.239 4.320 0.128 0.000 0.218 66 A C 2.049 179.596 177.584 -0.062 0.000 1.175 66 A CA 1.112 53.047 52.037 -0.170 0.000 0.628 66 A CB -0.649 18.280 19.000 -0.119 0.000 0.814 66 A HN 0.298 nan 8.150 nan 0.000 0.444 67 L N -0.775 120.435 121.223 -0.022 0.000 2.141 67 L HA -0.140 4.277 4.340 0.128 0.000 0.209 67 L C 2.673 179.584 176.870 0.069 0.000 1.094 67 L CA 1.561 56.439 54.840 0.063 0.000 0.763 67 L CB -0.678 41.415 42.059 0.058 0.000 0.908 67 L HN 0.335 nan 8.230 nan 0.000 0.437 68 T N -0.757 113.789 114.554 -0.013 0.000 2.821 68 T HA -0.122 4.305 4.350 0.128 0.000 0.267 68 T C 2.017 176.717 174.700 0.001 0.000 1.046 68 T CA 1.134 63.230 62.100 -0.007 0.000 1.139 68 T CB -0.079 68.706 68.868 -0.139 0.000 0.871 68 T HN 0.058 nan 8.240 nan 0.000 0.454 69 V N 1.681 121.543 119.914 -0.087 0.000 2.343 69 V HA -0.120 4.077 4.120 0.128 0.000 0.247 69 V C 2.393 178.527 176.094 0.067 0.000 1.051 69 V CA 1.291 63.547 62.300 -0.073 0.000 1.036 69 V CB -0.714 30.952 31.823 -0.261 0.000 0.654 69 V HN 0.323 nan 8.190 nan 0.000 0.451 70 L N 0.545 121.849 121.223 0.136 0.000 1.989 70 L HA -0.206 4.211 4.340 0.128 0.000 0.211 70 L C 2.488 179.583 176.870 0.374 0.000 1.071 70 L CA 2.499 57.522 54.840 0.305 0.000 0.749 70 L CB -0.890 41.400 42.059 0.386 0.000 0.890 70 L HN 0.488 nan 8.230 nan 0.000 0.431 71 E N -1.393 119.014 120.200 0.345 0.000 2.070 71 E HA -0.250 4.177 4.350 0.128 0.000 0.197 71 E C 1.868 178.651 176.600 0.304 0.000 1.004 71 E CA 2.014 58.636 56.400 0.370 0.000 0.805 71 E CB -0.111 29.745 29.700 0.261 0.000 0.744 71 E HN 0.606 nan 8.360 nan 0.000 0.451 72 T N 0.007 114.707 114.554 0.243 0.000 2.737 72 T HA -0.153 4.274 4.350 0.128 0.000 0.265 72 T C 2.002 176.785 174.700 0.138 0.000 1.038 72 T CA 1.290 63.518 62.100 0.213 0.000 1.144 72 T CB -0.398 68.625 68.868 0.258 0.000 0.866 72 T HN 0.346 nan 8.240 nan 0.000 0.434 73 c N 1.445 120.091 118.600 0.077 0.000 2.435 73 c HA 0.054 4.701 4.570 0.128 0.000 0.279 73 c C 2.796 176.907 174.090 0.034 0.000 1.321 73 c CA 0.305 56.552 56.329 -0.136 0.000 1.752 73 c CB -1.059 41.097 42.510 -0.591 0.000 1.959 73 c HN 0.487 nan 8.230 nan 0.000 0.500 74 M N 0.976 120.750 119.600 0.291 0.000 2.213 74 M HA -0.105 4.452 4.480 0.128 0.000 0.263 74 M C 2.058 178.547 176.300 0.314 0.000 1.062 74 M CA 1.545 57.053 55.300 0.346 0.000 1.105 74 M CB -1.005 31.689 32.600 0.157 0.000 1.385 74 M HN 0.480 nan 8.290 nan 0.000 0.417 75 K N -0.818 119.717 120.400 0.226 0.000 2.167 75 K HA 0.005 4.402 4.320 0.128 0.000 0.203 75 K C 2.018 178.687 176.600 0.116 0.000 1.052 75 K CA 1.228 57.617 56.287 0.169 0.000 0.956 75 K CB 0.085 32.669 32.500 0.141 0.000 0.735 75 K HN 0.185 nan 8.250 nan 0.000 0.451 76 S N -0.178 115.562 115.700 0.067 0.000 2.483 76 S HA 0.001 4.548 4.470 0.128 0.000 0.221 76 S C 1.673 176.239 174.600 -0.057 0.000 1.030 76 S CA 0.151 58.352 58.200 0.001 0.000 0.925 76 S CB 0.299 63.489 63.200 -0.015 0.000 0.795 76 S HN 0.308 nan 8.310 nan 0.000 0.511 77 C N 1.536 120.778 119.300 -0.096 0.000 2.780 77 C HA 0.551 5.088 4.460 0.128 0.000 0.267 77 C C 1.698 176.538 174.990 -0.249 0.000 1.266 77 C CA -0.289 58.613 59.018 -0.193 0.000 1.709 77 C CB -1.332 26.217 27.740 -0.318 0.000 1.975 77 C HN 0.718 nan 8.230 nan 0.000 0.582 78 G N 1.214 109.808 108.800 -0.344 0.000 2.645 78 G HA2 -0.324 3.713 3.960 0.128 0.000 0.239 78 G HA3 -0.324 3.713 3.960 0.128 0.000 0.239 78 G C 0.684 175.088 174.900 -0.826 0.000 1.331 78 G CA 0.408 45.226 45.100 -0.470 0.000 0.890 78 G HN 0.329 nan 8.290 nan 0.000 0.572 79 K N -0.001 120.164 120.400 -0.392 0.000 2.057 79 K HA -0.004 4.393 4.320 0.128 0.000 0.207 79 K C 2.799 179.262 176.600 -0.228 0.000 1.049 79 K CA 1.749 57.895 56.287 -0.235 0.000 0.931 79 K CB -0.220 32.229 32.500 -0.085 0.000 0.714 79 K HN 0.463 nan 8.250 nan 0.000 0.440 80 R N -0.603 119.767 120.500 -0.218 0.000 2.103 80 R HA -0.178 4.239 4.340 0.128 0.000 0.242 80 R C 2.275 178.477 176.300 -0.163 0.000 1.142 80 R CA 1.731 57.714 56.100 -0.196 0.000 0.960 80 R CB -0.433 29.721 30.300 -0.244 0.000 0.858 80 R HN 0.263 nan 8.270 nan 0.000 0.439 81 F N 0.792 120.540 119.950 -0.338 0.000 2.163 81 F HA -0.099 4.528 4.527 0.167 0.000 0.297 81 F C 2.018 177.670 175.800 -0.246 0.000 1.094 81 F CA 1.404 59.224 58.000 -0.300 0.000 1.290 81 F CB -0.349 38.471 39.000 -0.300 0.000 1.017 81 F HN 0.074 nan 8.300 nan 0.000 0.483 82 H N -0.795 118.117 119.070 -0.264 0.000 2.353 82 H HA -0.201 4.430 4.556 0.126 0.000 0.298 82 H C 1.616 176.713 175.328 -0.384 0.000 1.103 82 H CA 1.191 57.010 56.048 -0.381 0.000 1.293 82 H CB -0.156 29.463 29.762 -0.237 0.000 1.372 82 H HN 0.207 nan 8.280 nan 0.000 0.501 83 D N 0.152 120.452 120.400 -0.168 0.000 2.178 83 D HA -0.102 4.615 4.640 0.128 0.000 0.202 83 D C 2.035 178.203 176.300 -0.220 0.000 0.974 83 D CA 0.772 54.673 54.000 -0.165 0.000 0.841 83 D CB -0.018 40.708 40.800 -0.124 0.000 0.953 83 D HN 0.395 nan 8.370 nan 0.000 0.478 84 E N 0.123 120.139 120.200 -0.307 0.000 2.122 84 E HA -0.023 4.404 4.350 0.128 0.000 0.190 84 E C 2.394 178.749 176.600 -0.408 0.000 0.977 84 E CA 0.123 56.334 56.400 -0.316 0.000 0.820 84 E CB -0.109 29.399 29.700 -0.319 0.000 0.770 84 E HN 0.120 nan 8.360 nan 0.000 0.462 85 V N 0.795 120.313 119.914 -0.661 0.000 2.407 85 V HA -0.165 4.033 4.120 0.128 0.000 0.248 85 V C 1.948 177.924 176.094 -0.196 0.000 1.055 85 V CA 1.828 63.766 62.300 -0.604 0.000 1.049 85 V CB -0.711 30.569 31.823 -0.905 0.000 0.662 85 V HN 0.260 nan 8.190 nan 0.000 0.455 86 G N 0.354 109.005 108.800 -0.249 0.000 3.424 86 G HA2 0.144 4.181 3.960 0.128 0.000 0.263 86 G HA3 0.144 4.181 3.960 0.128 0.000 0.263 86 G C 0.279 175.037 174.900 -0.237 0.000 1.310 86 G CA -0.198 44.787 45.100 -0.191 0.000 1.089 86 G HN 0.424 nan 8.290 nan 0.000 0.534 87 K N -0.582 119.706 120.400 -0.186 0.000 2.259 87 K HA 0.429 4.826 4.320 0.128 0.000 0.249 87 K C -0.027 176.480 176.600 -0.155 0.000 0.942 87 K CA -1.015 55.132 56.287 -0.233 0.000 0.816 87 K CB 1.586 34.023 32.500 -0.105 0.000 1.155 87 K HN -0.062 nan 8.250 nan 0.000 0.428 88 F N 1.119 121.097 119.950 0.047 0.000 2.269 88 F HA -0.064 4.541 4.527 0.129 0.000 0.301 88 F C 2.363 178.179 175.800 0.027 0.000 1.082 88 F CA 0.929 58.948 58.000 0.032 0.000 1.360 88 F CB -0.376 38.634 39.000 0.016 0.000 1.041 88 F HN 0.599 nan 8.300 nan 0.000 0.512 89 R N -0.549 120.059 120.500 0.180 0.000 2.133 89 R HA -0.260 4.157 4.340 0.128 0.000 0.247 89 R C 2.166 178.560 176.300 0.157 0.000 1.151 89 R CA 1.940 58.120 56.100 0.134 0.000 0.971 89 R CB -0.549 29.812 30.300 0.102 0.000 0.866 89 R HN 0.315 nan 8.270 nan 0.000 0.447 90 F N 0.191 120.152 119.950 0.019 0.000 2.243 90 F HA 0.109 4.715 4.527 0.132 0.000 0.287 90 F C 1.752 177.588 175.800 0.061 0.000 1.067 90 F CA 0.725 58.736 58.000 0.018 0.000 1.304 90 F CB -0.254 38.722 39.000 -0.038 0.000 1.087 90 F HN -0.090 nan 8.300 nan 0.000 0.513 91 L N 0.539 121.774 121.223 0.019 0.000 2.127 91 L HA -0.265 4.152 4.340 0.128 0.000 0.211 91 L C 2.032 178.879 176.870 -0.039 0.000 1.089 91 L CA 1.146 55.984 54.840 -0.003 0.000 0.757 91 L CB -0.906 41.283 42.059 0.216 0.000 0.899 91 L HN 0.172 nan 8.230 nan 0.000 0.434 92 N N -0.211 118.499 118.700 0.016 0.000 2.205 92 N HA -0.170 4.647 4.740 0.128 0.000 0.186 92 N C 1.749 177.168 175.510 -0.152 0.000 1.015 92 N CA 0.983 54.001 53.050 -0.053 0.000 0.862 92 N CB -0.136 38.330 38.487 -0.035 0.000 0.986 92 N HN 0.342 nan 8.380 nan 0.000 0.429 93 E N 0.630 120.706 120.200 -0.208 0.000 2.152 93 E HA -0.017 4.410 4.350 0.128 0.000 0.192 93 E C 2.181 178.645 176.600 -0.227 0.000 0.983 93 E CA 0.309 56.575 56.400 -0.224 0.000 0.818 93 E CB -0.213 29.347 29.700 -0.234 0.000 0.758 93 E HN 0.417 nan 8.360 nan 0.000 0.467 94 L N 0.298 121.347 121.223 -0.290 0.000 2.109 94 L HA -0.065 4.352 4.340 0.128 0.000 0.207 94 L C 2.507 179.333 176.870 -0.073 0.000 1.086 94 L CA 0.708 55.450 54.840 -0.164 0.000 0.760 94 L CB -0.389 41.586 42.059 -0.139 0.000 0.910 94 L HN 0.064 nan 8.230 nan 0.000 0.437 95 I N 0.081 120.610 120.570 -0.068 0.000 2.286 95 I HA -0.293 3.954 4.170 0.128 0.000 0.248 95 I C 2.420 178.521 176.117 -0.028 0.000 1.115 95 I CA 1.408 62.692 61.300 -0.027 0.000 1.392 95 I CB -0.200 37.783 38.000 -0.029 0.000 1.065 95 I HN 0.204 nan 8.210 nan 0.000 0.418 96 K N 0.122 120.454 120.400 -0.114 0.000 2.211 96 K HA -0.092 4.305 4.320 0.128 0.000 0.203 96 K C 1.970 178.587 176.600 0.029 0.000 1.050 96 K CA 0.923 57.147 56.287 -0.104 0.000 0.945 96 K CB -0.026 32.321 32.500 -0.254 0.000 0.732 96 K HN 0.151 nan 8.250 nan 0.000 0.451 97 V N 0.780 120.691 119.914 -0.006 0.000 2.453 97 V HA -0.162 4.035 4.120 0.128 0.000 0.247 97 V C 2.040 178.154 176.094 0.032 0.000 1.048 97 V CA 1.701 64.008 62.300 0.012 0.000 1.049 97 V CB -0.020 31.797 31.823 -0.009 0.000 0.672 97 V HN 0.262 nan 8.190 nan 0.000 0.457 98 V N -2.936 116.999 119.914 0.035 0.000 3.590 98 V HA 0.256 4.453 4.120 0.128 0.000 0.265 98 V C 1.036 177.160 176.094 0.049 0.000 1.239 98 V CA 0.516 62.839 62.300 0.037 0.000 1.117 98 V CB 0.299 32.140 31.823 0.031 0.000 0.818 98 V HN 0.336 nan 8.190 nan 0.000 0.451 99 S N 1.427 117.180 115.700 0.088 0.000 2.537 99 S HA 0.466 5.013 4.470 0.128 0.000 0.275 99 S C -1.302 173.337 174.600 0.066 0.000 1.272 99 S CA -0.971 57.291 58.200 0.103 0.000 1.050 99 S CB 1.404 64.738 63.200 0.224 0.000 0.961 99 S HN 0.292 nan 8.310 nan 0.000 0.496 100 P HA 0.021 nan 4.420 nan 0.000 0.223 100 P C 0.644 177.891 177.300 -0.088 0.000 1.151 100 P CA 0.945 64.029 63.100 -0.027 0.000 0.787 100 P CB 0.106 31.785 31.700 -0.034 0.000 0.788 101 K N -2.248 118.050 120.400 -0.171 0.000 2.288 101 K HA -0.071 4.326 4.320 0.128 0.000 0.201 101 K C 0.999 177.231 176.600 -0.614 0.000 1.048 101 K CA 1.138 57.161 56.287 -0.439 0.000 0.956 101 K CB -0.102 32.004 32.500 -0.657 0.000 0.746 101 K HN 0.277 nan 8.250 nan 0.000 0.461 102 Y N -1.175 119.119 120.300 -0.011 0.000 2.797 102 Y HA 0.159 4.787 4.550 0.130 0.000 0.120 102 Y C 1.512 177.407 175.900 -0.007 0.000 0.876 102 Y CA -0.584 57.511 58.100 -0.009 0.000 1.835 102 Y CB 0.247 38.701 38.460 -0.011 0.000 1.190 102 Y HN -0.275 nan 8.280 nan 0.000 0.295 103 L N -0.052 121.281 121.223 0.182 0.000 2.590 103 L HA 0.244 4.661 4.340 0.128 0.000 0.227 103 L C 2.221 179.123 176.870 0.054 0.000 1.099 103 L CA 0.586 55.479 54.840 0.088 0.000 0.872 103 L CB -0.418 41.681 42.059 0.066 0.000 1.088 103 L HN 0.576 nan 8.230 nan 0.000 0.479 104 G N 0.862 109.698 108.800 0.059 0.000 2.503 104 G HA2 -0.348 3.689 3.960 0.128 0.000 0.221 104 G HA3 -0.348 3.689 3.960 0.128 0.000 0.221 104 G C 1.760 176.671 174.900 0.019 0.000 1.131 104 G CA 1.349 46.471 45.100 0.035 0.000 0.756 104 G HN 0.500 nan 8.290 nan 0.000 0.572 105 S N 0.645 116.353 115.700 0.012 0.000 2.489 105 S HA -0.008 4.539 4.470 0.128 0.000 0.228 105 S C 2.017 176.620 174.600 0.006 0.000 0.995 105 S CA 0.945 59.147 58.200 0.003 0.000 0.934 105 S CB -0.119 63.077 63.200 -0.006 0.000 0.771 105 S HN 0.689 nan 8.310 nan 0.000 0.522 106 R N 0.238 120.745 120.500 0.011 0.000 2.397 106 R HA 0.241 4.658 4.340 0.128 0.000 0.241 106 R C -0.377 175.931 176.300 0.013 0.000 0.914 106 R CA -0.073 56.034 56.100 0.011 0.000 1.071 106 R CB -0.330 29.977 30.300 0.012 0.000 1.116 106 R HN 0.164 nan 8.270 nan 0.000 0.524 107 T N 2.053 116.616 114.554 0.015 0.000 2.882 107 T HA 0.190 4.617 4.350 0.128 0.000 0.287 107 T C 0.121 174.831 174.700 0.015 0.000 0.992 107 T CA -0.410 61.699 62.100 0.015 0.000 1.076 107 T CB 1.711 70.590 68.868 0.017 0.000 0.961 107 T HN 0.348 nan 8.240 nan 0.000 0.490 108 S N 2.441 118.152 115.700 0.018 0.000 2.572 108 S HA 0.105 4.652 4.470 0.128 0.000 0.279 108 S C 1.215 175.826 174.600 0.017 0.000 1.341 108 S CA -0.621 57.590 58.200 0.018 0.000 1.043 108 S CB 0.677 63.891 63.200 0.024 0.000 0.887 108 S HN 0.614 nan 8.310 nan 0.000 0.516 109 E N 1.894 122.103 120.200 0.014 0.000 2.118 109 E HA -0.190 4.237 4.350 0.128 0.000 0.195 109 E C 1.757 178.367 176.600 0.017 0.000 0.992 109 E CA 1.360 57.768 56.400 0.013 0.000 0.804 109 E CB -0.345 29.360 29.700 0.008 0.000 0.741 109 E HN 0.870 nan 8.360 nan 0.000 0.458 110 K N 0.862 121.275 120.400 0.022 0.000 2.026 110 K HA -0.122 4.275 4.320 0.128 0.000 0.208 110 K C 2.152 178.771 176.600 0.033 0.000 1.048 110 K CA 1.271 57.576 56.287 0.029 0.000 0.929 110 K CB 0.028 32.551 32.500 0.038 0.000 0.713 110 K HN -0.073 nan 8.250 nan 0.000 0.439 111 V N 1.698 121.632 119.914 0.033 0.000 2.295 111 V HA -0.253 3.944 4.120 0.128 0.000 0.246 111 V C 2.188 178.295 176.094 0.023 0.000 1.049 111 V CA 1.940 64.258 62.300 0.030 0.000 1.024 111 V CB -0.393 31.447 31.823 0.027 0.000 0.648 111 V HN 0.361 nan 8.190 nan 0.000 0.447 112 K N 0.089 120.501 120.400 0.020 0.000 2.057 112 K HA -0.156 4.241 4.320 0.128 0.000 0.206 112 K C 1.987 178.598 176.600 0.018 0.000 1.050 112 K CA 1.788 58.087 56.287 0.019 0.000 0.935 112 K CB -0.367 32.144 32.500 0.017 0.000 0.715 112 K HN 0.567 nan 8.250 nan 0.000 0.439 113 N N 0.785 119.494 118.700 0.016 0.000 2.069 113 N HA -0.199 4.618 4.740 0.128 0.000 0.191 113 N C 1.815 177.330 175.510 0.007 0.000 1.031 113 N CA 0.941 53.998 53.050 0.012 0.000 0.852 113 N CB -0.029 38.465 38.487 0.011 0.000 1.018 113 N HN -0.005 nan 8.380 nan 0.000 0.423 114 K N 1.733 122.139 120.400 0.010 0.000 2.032 114 K HA -0.049 4.348 4.320 0.128 0.000 0.209 114 K C 1.712 178.295 176.600 -0.028 0.000 1.048 114 K CA 1.128 57.416 56.287 0.001 0.000 0.927 114 K CB -0.441 32.072 32.500 0.022 0.000 0.712 114 K HN 0.170 nan 8.250 nan 0.000 0.441 115 I N 0.350 120.913 120.570 -0.011 0.000 2.163 115 I HA -0.309 3.938 4.170 0.128 0.000 0.243 115 I C 2.090 178.180 176.117 -0.044 0.000 1.085 115 I CA 1.222 62.507 61.300 -0.025 0.000 1.347 115 I CB -0.247 37.761 38.000 0.012 0.000 1.044 115 I HN 0.123 nan 8.210 nan 0.000 0.408 116 L N 0.240 121.471 121.223 0.014 0.000 2.083 116 L HA -0.220 4.197 4.340 0.128 0.000 0.209 116 L C 2.643 179.533 176.870 0.033 0.000 1.083 116 L CA 1.393 56.286 54.840 0.090 0.000 0.752 116 L CB -0.631 41.494 42.059 0.111 0.000 0.899 116 L HN 0.363 nan 8.230 nan 0.000 0.433 117 E N 0.865 121.043 120.200 -0.037 0.000 2.047 117 E HA -0.203 4.224 4.350 0.128 0.000 0.191 117 E C 2.367 178.842 176.600 -0.209 0.000 0.987 117 E CA 0.984 57.346 56.400 -0.062 0.000 0.799 117 E CB -0.030 29.644 29.700 -0.043 0.000 0.752 117 E HN 0.462 nan 8.360 nan 0.000 0.449 118 L N 0.771 121.782 121.223 -0.353 0.000 2.012 118 L HA -0.224 4.194 4.340 0.128 0.000 0.210 118 L C 2.782 178.888 176.870 -1.273 0.000 1.073 118 L CA 1.043 55.391 54.840 -0.821 0.000 0.748 118 L CB -0.441 41.128 42.059 -0.817 0.000 0.891 118 L HN 0.250 nan 8.230 nan 0.000 0.431 119 L N -1.563 119.196 121.223 -0.774 0.000 2.042 119 L HA -0.285 4.132 4.340 0.128 0.000 0.210 119 L C 2.647 179.178 176.870 -0.564 0.000 1.076 119 L CA 1.374 55.929 54.840 -0.475 0.000 0.749 119 L CB -0.645 41.389 42.059 -0.041 0.000 0.893 119 L HN 0.246 nan 8.230 nan 0.000 0.432 120 Y N 0.838 120.672 120.300 -0.777 0.000 2.181 120 Y HA -0.294 4.332 4.550 0.128 0.000 0.288 120 Y C 2.929 178.560 175.900 -0.449 0.000 1.146 120 Y CA 1.425 59.011 58.100 -0.857 0.000 1.164 120 Y CB -0.466 37.656 38.460 -0.563 0.000 0.982 120 Y HN 0.282 nan 8.280 nan 0.000 0.515 121 S N -0.444 114.954 115.700 -0.504 0.000 2.383 121 S HA -0.215 4.332 4.470 0.128 0.000 0.229 121 S C 1.854 176.302 174.600 -0.252 0.000 1.030 121 S CA 1.354 59.313 58.200 -0.402 0.000 1.002 121 S CB -1.147 61.894 63.200 -0.265 0.000 0.829 121 S HN 0.612 nan 8.310 nan 0.000 0.467 122 W N 2.756 123.912 121.300 -0.240 0.000 2.436 122 W HA 0.073 4.805 4.660 0.120 0.000 0.284 122 W C 3.023 179.400 176.519 -0.236 0.000 1.225 122 W CA 1.258 58.477 57.345 -0.209 0.000 1.271 122 W CB -1.888 27.486 29.460 -0.143 0.000 1.114 122 W HN 0.629 nan 8.180 nan 0.000 0.559 123 T N -0.702 113.785 114.554 -0.112 0.000 2.788 123 T HA -0.183 4.244 4.350 0.128 0.000 0.268 123 T C 1.800 176.391 174.700 -0.182 0.000 1.044 123 T CA 2.301 64.317 62.100 -0.139 0.000 1.139 123 T CB -1.001 67.750 68.868 -0.194 0.000 0.867 123 T HN 0.017 nan 8.240 nan 0.000 0.454 124 V N -0.629 119.088 119.914 -0.328 0.000 2.599 124 V HA 0.426 4.623 4.120 0.128 0.000 0.245 124 V C 2.776 178.782 176.094 -0.146 0.000 1.046 124 V CA 1.134 63.273 62.300 -0.268 0.000 1.065 124 V CB -1.398 30.173 31.823 -0.420 0.000 0.703 124 V HN 0.509 nan 8.190 nan 0.000 0.464 125 G N -0.076 108.651 108.800 -0.121 0.000 2.603 125 G HA2 0.223 4.260 3.960 0.128 0.000 0.214 125 G HA3 0.223 4.260 3.960 0.128 0.000 0.214 125 G C 0.899 175.762 174.900 -0.062 0.000 1.140 125 G CA 0.204 45.267 45.100 -0.062 0.000 0.800 125 G HN 0.486 nan 8.290 nan 0.000 0.533 126 L N 0.828 122.011 121.223 -0.067 0.000 2.783 126 L HA 0.272 4.689 4.340 0.128 0.000 0.265 126 L C -1.941 174.888 176.870 -0.068 0.000 1.398 126 L CA -1.140 53.636 54.840 -0.106 0.000 0.802 126 L CB 2.284 44.212 42.059 -0.218 0.000 1.126 126 L HN -0.060 nan 8.230 nan 0.000 0.529 127 P HA -0.122 nan 4.420 nan 0.000 0.234 127 P C 1.342 178.628 177.300 -0.024 0.000 1.167 127 P CA 0.593 63.675 63.100 -0.029 0.000 0.763 127 P CB 0.163 31.849 31.700 -0.023 0.000 0.835 128 E N 0.493 120.673 120.200 -0.034 0.000 2.085 128 E HA -0.177 4.250 4.350 0.128 0.000 0.194 128 E C 0.219 176.796 176.600 -0.038 0.000 0.994 128 E CA 1.148 57.529 56.400 -0.031 0.000 0.801 128 E CB -0.927 28.756 29.700 -0.029 0.000 0.743 128 E HN 0.258 nan 8.360 nan 0.000 0.453 129 E N 2.493 122.659 120.200 -0.057 0.000 1.802 129 E HA 0.056 4.484 4.350 0.128 0.000 0.265 129 E C 1.474 178.048 176.600 -0.043 0.000 1.168 129 E CA 0.156 56.513 56.400 -0.072 0.000 1.033 129 E CB 1.014 30.648 29.700 -0.111 0.000 1.095 129 E HN 0.293 nan 8.360 nan 0.000 0.436 130 V N 0.544 120.438 119.914 -0.032 0.000 2.469 130 V HA -0.296 3.901 4.120 0.128 0.000 0.251 130 V C 1.800 177.904 176.094 0.016 0.000 1.064 130 V CA 1.334 63.635 62.300 0.002 0.000 1.066 130 V CB -0.458 31.372 31.823 0.011 0.000 0.667 130 V HN 0.279 nan 8.190 nan 0.000 0.461 131 K N 0.173 120.534 120.400 -0.065 0.000 2.217 131 K HA 0.163 4.560 4.320 0.128 0.000 0.202 131 K C 2.093 178.702 176.600 0.015 0.000 1.051 131 K CA 1.534 57.747 56.287 -0.125 0.000 0.952 131 K CB -0.284 31.830 32.500 -0.643 0.000 0.736 131 K HN 0.494 nan 8.250 nan 0.000 0.453 132 I N 1.098 121.680 120.570 0.021 0.000 2.179 132 I HA -0.295 3.952 4.170 0.128 0.000 0.242 132 I C 2.510 178.745 176.117 0.196 0.000 1.088 132 I CA 1.187 62.570 61.300 0.139 0.000 1.357 132 I CB -0.440 37.649 38.000 0.150 0.000 1.051 132 I HN 0.140 nan 8.210 nan 0.000 0.409 133 A N 0.510 123.418 122.820 0.148 0.000 1.908 133 A HA -0.244 4.153 4.320 0.128 0.000 0.218 133 A C 2.199 179.910 177.584 0.212 0.000 1.181 133 A CA 1.828 53.971 52.037 0.177 0.000 0.627 133 A CB -0.625 18.445 19.000 0.115 0.000 0.818 133 A HN 0.460 nan 8.150 nan 0.000 0.445 134 E N -0.371 119.951 120.200 0.203 0.000 2.077 134 E HA -0.123 4.304 4.350 0.128 0.000 0.193 134 E C 2.329 179.072 176.600 0.238 0.000 0.989 134 E CA 1.023 57.558 56.400 0.225 0.000 0.800 134 E CB -0.285 29.604 29.700 0.315 0.000 0.746 134 E HN 0.632 nan 8.360 nan 0.000 0.452 135 A N 0.592 123.601 122.820 0.316 0.000 1.898 135 A HA -0.198 4.199 4.320 0.128 0.000 0.216 135 A C 2.031 179.743 177.584 0.213 0.000 1.181 135 A CA 1.238 53.439 52.037 0.273 0.000 0.620 135 A CB -0.699 18.502 19.000 0.335 0.000 0.819 135 A HN 0.369 nan 8.150 nan 0.000 0.442 136 Y N 0.447 120.823 120.300 0.128 0.000 2.200 136 Y HA -0.192 4.436 4.550 0.130 0.000 0.290 136 Y C 2.549 178.500 175.900 0.085 0.000 1.137 136 Y CA 2.007 60.168 58.100 0.102 0.000 1.163 136 Y CB -0.186 38.342 38.460 0.112 0.000 0.988 136 Y HN 0.307 nan 8.280 nan 0.000 0.518 137 Q N -0.490 119.360 119.800 0.083 0.000 2.084 137 Q HA -0.221 4.196 4.340 0.128 0.000 0.202 137 Q C 2.414 178.382 176.000 -0.054 0.000 0.978 137 Q CA 1.649 57.450 55.803 -0.003 0.000 0.844 137 Q CB -0.561 28.223 28.738 0.078 0.000 0.898 137 Q HN 0.519 nan 8.270 nan 0.000 0.426 138 M N 0.477 120.071 119.600 -0.011 0.000 2.117 138 M HA -0.142 4.415 4.480 0.128 0.000 0.262 138 M C 1.972 178.236 176.300 -0.061 0.000 1.065 138 M CA 1.356 56.641 55.300 -0.024 0.000 1.114 138 M CB -0.541 32.057 32.600 -0.004 0.000 1.361 138 M HN 0.180 nan 8.290 nan 0.000 0.408 139 L N 0.331 121.501 121.223 -0.089 0.000 2.046 139 L HA -0.258 4.160 4.340 0.128 0.000 0.208 139 L C 2.532 179.299 176.870 -0.172 0.000 1.077 139 L CA 1.110 55.880 54.840 -0.117 0.000 0.747 139 L CB -0.850 41.140 42.059 -0.115 0.000 0.896 139 L HN 0.199 nan 8.230 nan 0.000 0.432 140 K N 0.436 120.670 120.400 -0.276 0.000 2.057 140 K HA -0.185 4.212 4.320 0.128 0.000 0.206 140 K C 1.952 178.480 176.600 -0.120 0.000 1.050 140 K CA 1.239 57.389 56.287 -0.229 0.000 0.935 140 K CB -0.430 31.901 32.500 -0.282 0.000 0.715 140 K HN 0.254 nan 8.250 nan 0.000 0.439 141 K N 1.018 121.362 120.400 -0.093 0.000 2.097 141 K HA -0.132 4.265 4.320 0.128 0.000 0.206 141 K C 1.621 178.192 176.600 -0.047 0.000 1.049 141 K CA 1.156 57.410 56.287 -0.054 0.000 0.933 141 K CB 0.191 32.669 32.500 -0.037 0.000 0.717 141 K HN 0.012 nan 8.250 nan 0.000 0.442 142 Q N -0.595 119.176 119.800 -0.049 0.000 2.444 142 Q HA 0.050 4.467 4.340 0.128 0.000 0.206 142 Q C 0.822 176.798 176.000 -0.040 0.000 0.948 142 Q CA 0.952 56.732 55.803 -0.038 0.000 0.946 142 Q CB 0.794 29.515 28.738 -0.029 0.000 1.027 142 Q HN 0.639 nan 8.270 nan 0.000 0.513 143 G N 1.144 109.913 108.800 -0.052 0.000 2.136 143 G HA2 -0.217 3.820 3.960 0.128 0.000 0.242 143 G HA3 -0.217 3.820 3.960 0.128 0.000 0.242 143 G C 0.086 174.957 174.900 -0.047 0.000 0.989 143 G CA -0.242 44.830 45.100 -0.048 0.000 0.682 143 G HN 0.259 nan 8.290 nan 0.000 0.522 144 I N 1.463 121.999 120.570 -0.055 0.000 2.436 144 I HA 0.438 4.685 4.170 0.128 0.000 0.289 144 I C 1.065 177.151 176.117 -0.052 0.000 1.083 144 I CA -0.674 60.600 61.300 -0.043 0.000 1.372 144 I CB 0.216 38.195 38.000 -0.036 0.000 1.408 144 I HN 0.360 nan 8.210 nan 0.000 0.516 145 V N 4.236 124.130 119.914 -0.033 0.000 3.141 145 V HA 0.624 4.821 4.120 0.128 0.000 0.312 145 V C 0.098 176.183 176.094 -0.014 0.000 1.157 145 V CA -1.297 60.985 62.300 -0.030 0.000 1.041 145 V CB 1.797 33.601 31.823 -0.032 0.000 1.071 145 V HN 0.609 nan 8.190 nan 0.000 0.441 146 K N 0.000 120.393 120.400 -0.011 0.000 2.780 146 K HA 0.000 4.397 4.320 0.128 0.000 0.191 146 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 146 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543