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 3g2w_1_A DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIV 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 0.000 177.294 177.300 -0.010 0.000 1.155 7 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 7 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 8 E N 1.452 121.649 120.200 -0.005 0.000 2.480 8 E HA 0.312 4.683 4.350 0.035 0.000 0.258 8 E C 0.534 177.133 176.600 -0.001 0.000 0.984 8 E CA 0.376 56.779 56.400 0.005 0.000 0.930 8 E CB 0.274 29.985 29.700 0.017 0.000 0.936 8 E HN 0.494 nan 8.360 nan 0.000 0.466 9 T N 0.937 115.494 114.554 0.006 0.000 2.856 9 T HA -0.100 4.270 4.350 0.035 0.000 0.329 9 T C 1.269 175.984 174.700 0.026 0.000 1.094 9 T CA -0.674 61.430 62.100 0.007 0.000 1.112 9 T CB 0.437 69.315 68.868 0.017 0.000 1.009 9 T HN 0.300 nan 8.240 nan 0.000 0.550 10 L N 1.335 122.567 121.223 0.015 0.000 2.046 10 L HA 0.013 4.374 4.340 0.035 0.000 0.208 10 L C 2.687 179.678 176.870 0.203 0.000 1.077 10 L CA 1.802 56.684 54.840 0.070 0.000 0.747 10 L CB -1.394 40.657 42.059 -0.013 0.000 0.896 10 L HN 0.828 nan 8.230 nan 0.000 0.432 11 E N -0.611 119.662 120.200 0.122 0.000 2.033 11 E HA -0.253 4.118 4.350 0.035 0.000 0.199 11 E C 2.268 178.915 176.600 0.079 0.000 1.011 11 E CA 1.668 58.128 56.400 0.100 0.000 0.815 11 E CB -0.616 29.120 29.700 0.059 0.000 0.755 11 E HN 0.501 nan 8.360 nan 0.000 0.451 12 A N 0.716 123.572 122.820 0.060 0.000 1.917 12 A HA -0.287 4.054 4.320 0.035 0.000 0.219 12 A C 2.160 179.774 177.584 0.050 0.000 1.182 12 A CA 2.161 54.224 52.037 0.043 0.000 0.633 12 A CB -0.499 18.520 19.000 0.032 0.000 0.819 12 A HN 0.037 nan 8.150 nan 0.000 0.448 13 R N -0.881 119.677 120.500 0.097 0.000 2.061 13 R HA -0.035 4.326 4.340 0.035 0.000 0.230 13 R C 1.906 178.242 176.300 0.059 0.000 1.140 13 R CA 1.439 57.613 56.100 0.124 0.000 0.940 13 R CB -0.798 29.656 30.300 0.257 0.000 0.839 13 R HN 0.458 nan 8.270 nan 0.000 0.429 14 I N 1.383 121.991 120.570 0.063 0.000 2.423 14 I HA -0.248 3.943 4.170 0.035 0.000 0.254 14 I C 1.029 177.062 176.117 -0.140 0.000 1.151 14 I CA 1.505 62.684 61.300 -0.203 0.000 1.421 14 I CB -0.517 37.368 38.000 -0.192 0.000 1.079 14 I HN 0.194 nan 8.210 nan 0.000 0.431 15 N N 0.027 118.696 118.700 -0.052 0.000 2.354 15 N HA -0.048 4.712 4.740 0.035 0.000 0.179 15 N C 1.965 177.434 175.510 -0.068 0.000 1.021 15 N CA 0.730 53.751 53.050 -0.048 0.000 0.887 15 N CB -0.195 38.287 38.487 -0.008 0.000 0.974 15 N HN 0.394 nan 8.380 nan 0.000 0.437 16 R N 0.251 120.714 120.500 -0.061 0.000 2.119 16 R HA 0.170 4.531 4.340 0.035 0.000 0.222 16 R C 1.783 178.009 176.300 -0.123 0.000 1.088 16 R CA 0.853 56.912 56.100 -0.067 0.000 0.984 16 R CB 0.003 30.283 30.300 -0.035 0.000 0.884 16 R HN 0.110 nan 8.270 nan 0.000 0.447 17 A N 0.072 122.793 122.820 -0.165 0.000 2.119 17 A HA -0.072 4.268 4.320 0.035 0.000 0.216 17 A C 1.715 179.100 177.584 -0.332 0.000 1.152 17 A CA 1.551 53.440 52.037 -0.248 0.000 0.708 17 A CB -0.073 18.766 19.000 -0.269 0.000 0.805 17 A HN 0.421 nan 8.150 nan 0.000 0.460 18 T N -3.472 110.904 114.554 -0.296 0.000 3.084 18 T HA 0.134 4.505 4.350 0.035 0.000 0.270 18 T C 0.303 174.817 174.700 -0.309 0.000 1.008 18 T CA -0.360 61.528 62.100 -0.353 0.000 0.900 18 T CB -0.528 68.168 68.868 -0.287 0.000 1.084 18 T HN 0.228 nan 8.240 nan 0.000 0.538 19 N N 3.695 122.260 118.700 -0.224 0.000 2.434 19 N HA 0.066 4.826 4.740 0.035 0.000 0.268 19 N C -1.506 173.941 175.510 -0.105 0.000 1.256 19 N CA -1.149 51.827 53.050 -0.124 0.000 0.914 19 N CB 1.569 40.014 38.487 -0.070 0.000 1.088 19 N HN 0.163 nan 8.380 nan 0.000 0.478 20 P HA -0.072 nan 4.420 nan 0.000 0.230 20 P C 1.340 178.787 177.300 0.246 0.000 1.158 20 P CA 0.693 63.872 63.100 0.131 0.000 0.769 20 P CB 0.364 32.122 31.700 0.098 0.000 0.807 21 L N -1.127 120.177 121.223 0.135 0.000 2.376 21 L HA 0.004 4.365 4.340 0.035 0.000 0.219 21 L C 0.754 177.725 176.870 0.168 0.000 1.133 21 L CA 0.247 55.161 54.840 0.124 0.000 0.816 21 L CB -0.864 41.234 42.059 0.066 0.000 0.933 21 L HN -0.085 nan 8.230 nan 0.000 0.449 22 N N 1.080 119.925 118.700 0.242 0.000 2.440 22 N HA -0.032 4.729 4.740 0.035 0.000 0.265 22 N C 0.969 176.694 175.510 0.360 0.000 1.239 22 N CA 0.244 53.454 53.050 0.267 0.000 0.909 22 N CB 0.864 39.479 38.487 0.212 0.000 1.066 22 N HN 0.030 nan 8.380 nan 0.000 0.474 23 K N 1.531 122.033 120.400 0.171 0.000 2.228 23 K HA -0.033 4.307 4.320 0.035 0.000 0.202 23 K C 0.265 176.924 176.600 0.098 0.000 1.051 23 K CA 1.070 57.406 56.287 0.080 0.000 0.960 23 K CB 0.247 32.769 32.500 0.036 0.000 0.743 23 K HN 0.747 nan 8.250 nan 0.000 0.458 24 E N -0.274 120.033 120.200 0.178 0.000 2.456 24 E HA 0.356 4.726 4.350 0.035 0.000 0.276 24 E C -0.749 175.963 176.600 0.187 0.000 0.981 24 E CA -0.866 55.647 56.400 0.189 0.000 0.814 24 E CB 1.049 30.817 29.700 0.114 0.000 1.382 24 E HN -0.198 nan 8.360 nan 0.000 0.459 25 L N 1.112 122.395 121.223 0.099 0.000 2.453 25 L HA 0.111 4.472 4.340 0.035 0.000 0.272 25 L C -0.126 176.516 176.870 -0.380 0.000 1.182 25 L CA 0.242 54.944 54.840 -0.230 0.000 0.858 25 L CB 0.055 41.861 42.059 -0.422 0.000 1.120 25 L HN 0.675 nan 8.230 nan 0.000 0.474 26 D N 1.641 121.778 120.400 -0.439 0.000 2.485 26 D HA 0.145 4.806 4.640 0.035 0.000 0.229 26 D C 0.429 176.560 176.300 -0.282 0.000 1.101 26 D CA -0.372 53.474 54.000 -0.256 0.000 0.906 26 D CB 0.519 41.224 40.800 -0.158 0.000 1.019 26 D HN 0.324 nan 8.370 nan 0.000 0.516 27 W N 3.169 124.480 121.300 0.018 0.000 2.418 27 W HA 0.009 4.687 4.660 0.030 0.000 0.292 27 W C 2.486 179.014 176.519 0.015 0.000 1.213 27 W CA 0.489 57.844 57.345 0.017 0.000 1.283 27 W CB -0.156 29.318 29.460 0.022 0.000 1.119 27 W HN 0.546 nan 8.180 nan 0.000 0.542 28 A N 0.081 123.024 122.820 0.206 0.000 1.940 28 A HA -0.305 4.036 4.320 0.035 0.000 0.221 28 A C 1.975 179.610 177.584 0.085 0.000 1.190 28 A CA 2.781 54.890 52.037 0.120 0.000 0.647 28 A CB -1.056 17.993 19.000 0.081 0.000 0.821 28 A HN 0.249 nan 8.150 nan 0.000 0.457 29 S N -1.208 114.517 115.700 0.043 0.000 2.475 29 S HA 0.170 4.660 4.470 0.035 0.000 0.224 29 S C 1.709 176.328 174.600 0.032 0.000 1.042 29 S CA 0.536 58.752 58.200 0.026 0.000 0.935 29 S CB -0.284 62.905 63.200 -0.018 0.000 0.801 29 S HN 0.519 nan 8.310 nan 0.000 0.509 30 I N 2.507 123.066 120.570 -0.019 0.000 2.127 30 I HA -0.232 3.959 4.170 0.035 0.000 0.241 30 I C 2.190 178.395 176.117 0.147 0.000 1.075 30 I CA 1.060 62.354 61.300 -0.010 0.000 1.334 30 I CB -0.340 37.587 38.000 -0.122 0.000 1.040 30 I HN 0.246 nan 8.210 nan 0.000 0.405 31 N N 0.895 119.709 118.700 0.190 0.000 2.250 31 N HA -0.060 4.700 4.740 0.035 0.000 0.181 31 N C 1.888 177.460 175.510 0.103 0.000 1.017 31 N CA 1.367 54.519 53.050 0.170 0.000 0.866 31 N CB -0.465 38.136 38.487 0.189 0.000 0.985 31 N HN 0.385 nan 8.380 nan 0.000 0.429 32 G N -0.311 108.547 108.800 0.097 0.000 2.501 32 G HA2 -0.231 3.750 3.960 0.035 0.000 0.220 32 G HA3 -0.231 3.750 3.960 0.035 0.000 0.220 32 G C 1.318 176.248 174.900 0.050 0.000 1.114 32 G CA 0.176 45.310 45.100 0.057 0.000 0.757 32 G HN 0.309 nan 8.290 nan 0.000 0.559 33 F N 0.774 120.691 119.950 -0.054 0.000 2.147 33 F HA -0.012 4.560 4.527 0.075 0.000 0.291 33 F C 2.775 178.492 175.800 -0.139 0.000 1.093 33 F CA 1.169 59.118 58.000 -0.085 0.000 1.263 33 F CB -0.393 38.559 39.000 -0.079 0.000 1.036 33 F HN 0.155 nan 8.300 nan 0.000 0.481 34 c N 1.069 119.646 118.600 -0.039 0.000 2.385 34 c HA -0.238 4.353 4.570 0.035 0.000 0.275 34 c C 2.632 176.576 174.090 -0.242 0.000 1.207 34 c CA 1.615 57.821 56.329 -0.207 0.000 1.760 34 c CB -1.400 41.068 42.510 -0.070 0.000 2.051 34 c HN 0.562 nan 8.230 nan 0.000 0.467 35 E N 0.061 120.174 120.200 -0.145 0.000 2.058 35 E HA -0.300 4.071 4.350 0.035 0.000 0.194 35 E C 2.213 178.703 176.600 -0.184 0.000 0.997 35 E CA 1.723 58.041 56.400 -0.136 0.000 0.801 35 E CB -0.241 29.413 29.700 -0.077 0.000 0.746 35 E HN 0.579 nan 8.360 nan 0.000 0.450 36 Q N 0.696 120.368 119.800 -0.214 0.000 2.083 36 Q HA -0.122 4.239 4.340 0.035 0.000 0.198 36 Q C 2.193 178.024 176.000 -0.282 0.000 0.969 36 Q CA 1.069 56.742 55.803 -0.215 0.000 0.838 36 Q CB -0.202 28.423 28.738 -0.189 0.000 0.900 36 Q HN 0.333 nan 8.270 nan 0.000 0.436 37 L N -0.211 120.750 121.223 -0.436 0.000 2.187 37 L HA -0.070 4.291 4.340 0.035 0.000 0.213 37 L C 1.638 178.329 176.870 -0.298 0.000 1.100 37 L CA 2.378 56.954 54.840 -0.439 0.000 0.765 37 L CB -1.003 40.651 42.059 -0.675 0.000 0.904 37 L HN 0.168 nan 8.230 nan 0.000 0.437 38 N N -0.591 117.943 118.700 -0.276 0.000 2.415 38 N HA -0.119 4.642 4.740 0.035 0.000 0.176 38 N C 1.704 177.098 175.510 -0.193 0.000 1.042 38 N CA 0.587 53.507 53.050 -0.217 0.000 0.902 38 N CB 0.017 38.382 38.487 -0.203 0.000 0.986 38 N HN 0.481 nan 8.380 nan 0.000 0.447 39 E N 0.370 120.458 120.200 -0.187 0.000 2.023 39 E HA -0.109 4.262 4.350 0.035 0.000 0.196 39 E C -0.667 175.809 176.600 -0.205 0.000 1.003 39 E CA 1.477 57.773 56.400 -0.174 0.000 0.809 39 E CB -0.136 29.479 29.700 -0.142 0.000 0.755 39 E HN 0.562 nan 8.360 nan 0.000 0.449 40 D N -1.609 118.687 120.400 -0.174 0.000 2.217 40 D HA 0.188 4.849 4.640 0.035 0.000 0.248 40 D C 0.260 176.491 176.300 -0.116 0.000 1.008 40 D CA -0.508 53.400 54.000 -0.153 0.000 0.914 40 D CB 0.452 41.220 40.800 -0.054 0.000 1.182 40 D HN -0.059 nan 8.370 nan 0.000 0.451 41 F N 0.117 120.036 119.950 -0.051 0.000 2.147 41 F HA -0.155 4.374 4.527 0.004 0.000 0.301 41 F C 2.086 177.861 175.800 -0.042 0.000 1.084 41 F CA 1.343 59.317 58.000 -0.043 0.000 1.268 41 F CB -0.232 38.748 39.000 -0.034 0.000 1.009 41 F HN 0.413 nan 8.300 nan 0.000 0.486 42 E N -0.856 119.438 120.200 0.155 0.000 2.481 42 E HA 0.168 4.539 4.350 0.035 0.000 0.198 42 E C 2.178 178.792 176.600 0.022 0.000 1.027 42 E CA 0.370 56.818 56.400 0.081 0.000 0.900 42 E CB -0.128 29.615 29.700 0.071 0.000 0.993 42 E HN 0.252 nan 8.360 nan 0.000 0.482 43 G N 1.925 110.714 108.800 -0.019 0.000 2.459 43 G HA2 -0.208 3.773 3.960 0.035 0.000 0.217 43 G HA3 -0.208 3.773 3.960 0.035 0.000 0.217 43 G C -0.846 174.019 174.900 -0.058 0.000 1.183 43 G CA 0.566 45.614 45.100 -0.087 0.000 0.776 43 G HN 0.274 nan 8.290 nan 0.000 0.552 44 P HA -0.062 nan 4.420 nan 0.000 0.214 44 P C -1.241 176.113 177.300 0.090 0.000 1.163 44 P CA 1.966 65.126 63.100 0.100 0.000 0.883 44 P CB -0.792 30.971 31.700 0.105 0.000 0.788 45 P HA -0.152 nan 4.420 nan 0.000 0.215 45 P C 1.673 179.012 177.300 0.065 0.000 1.153 45 P CA 0.983 64.110 63.100 0.044 0.000 0.853 45 P CB -0.472 31.248 31.700 0.034 0.000 0.788 46 L N 0.063 121.318 121.223 0.053 0.000 2.005 46 L HA -0.013 4.348 4.340 0.035 0.000 0.207 46 L C 2.297 179.235 176.870 0.114 0.000 1.072 46 L CA 2.150 57.029 54.840 0.064 0.000 0.744 46 L CB -1.750 40.327 42.059 0.029 0.000 0.895 46 L HN -0.098 nan 8.230 nan 0.000 0.433 47 A N -1.720 121.157 122.820 0.095 0.000 1.948 47 A HA -0.271 4.069 4.320 0.035 0.000 0.220 47 A C 2.412 180.198 177.584 0.336 0.000 1.177 47 A CA 2.484 54.656 52.037 0.225 0.000 0.636 47 A CB -1.303 17.683 19.000 -0.022 0.000 0.815 47 A HN 0.541 nan 8.150 nan 0.000 0.449 48 T N -1.783 112.903 114.554 0.221 0.000 2.896 48 T HA -0.041 4.329 4.350 0.035 0.000 0.263 48 T C 2.114 176.979 174.700 0.275 0.000 1.050 48 T CA 1.040 63.213 62.100 0.121 0.000 1.140 48 T CB -0.216 68.594 68.868 -0.095 0.000 0.877 48 T HN 0.481 nan 8.240 nan 0.000 0.457 49 R N 0.264 120.894 120.500 0.216 0.000 2.081 49 R HA 0.014 4.375 4.340 0.035 0.000 0.235 49 R C 2.324 178.751 176.300 0.212 0.000 1.131 49 R CA 1.169 57.390 56.100 0.201 0.000 0.960 49 R CB -0.384 29.994 30.300 0.129 0.000 0.856 49 R HN 0.395 nan 8.270 nan 0.000 0.436 50 L N 0.360 121.713 121.223 0.216 0.000 2.201 50 L HA -0.148 4.213 4.340 0.035 0.000 0.212 50 L C 2.267 179.262 176.870 0.208 0.000 1.105 50 L CA 0.825 55.789 54.840 0.206 0.000 0.775 50 L CB -0.199 41.993 42.059 0.221 0.000 0.913 50 L HN 0.217 nan 8.230 nan 0.000 0.440 51 L N -0.806 120.568 121.223 0.252 0.000 2.209 51 L HA -0.048 4.313 4.340 0.035 0.000 0.207 51 L C 2.766 179.789 176.870 0.256 0.000 1.094 51 L CA 0.721 55.698 54.840 0.229 0.000 0.790 51 L CB -0.403 41.854 42.059 0.330 0.000 0.932 51 L HN 0.210 nan 8.230 nan 0.000 0.447 52 A N -0.971 122.039 122.820 0.317 0.000 1.872 52 A HA -0.258 4.083 4.320 0.035 0.000 0.214 52 A C 2.244 179.909 177.584 0.135 0.000 1.187 52 A CA 1.395 53.545 52.037 0.189 0.000 0.614 52 A CB -0.881 18.217 19.000 0.164 0.000 0.826 52 A HN 0.479 nan 8.150 nan 0.000 0.442 53 H N -0.062 119.050 119.070 0.070 0.000 2.352 53 H HA -0.111 4.463 4.556 0.032 0.000 0.299 53 H C 1.491 176.833 175.328 0.023 0.000 1.097 53 H CA 1.807 57.878 56.048 0.039 0.000 1.311 53 H CB 0.079 29.865 29.762 0.041 0.000 1.377 53 H HN 0.247 nan 8.280 nan 0.000 0.504 54 K N 0.585 120.962 120.400 -0.039 0.000 2.155 54 K HA -0.033 4.308 4.320 0.035 0.000 0.203 54 K C 2.360 178.889 176.600 -0.118 0.000 1.052 54 K CA 0.575 56.778 56.287 -0.139 0.000 0.948 54 K CB -0.027 32.431 32.500 -0.070 0.000 0.728 54 K HN 0.440 nan 8.250 nan 0.000 0.448 55 I N 1.115 121.657 120.570 -0.046 0.000 2.617 55 I HA -0.189 4.002 4.170 0.035 0.000 0.256 55 I C 1.554 177.645 176.117 -0.044 0.000 1.167 55 I CA 0.878 62.164 61.300 -0.024 0.000 1.469 55 I CB -0.078 37.939 38.000 0.028 0.000 1.098 55 I HN 0.127 nan 8.210 nan 0.000 0.436 56 Q N 0.194 119.954 119.800 -0.068 0.000 2.415 56 Q HA 0.075 4.436 4.340 0.035 0.000 0.206 56 Q C 0.848 176.789 176.000 -0.098 0.000 0.946 56 Q CA -0.135 55.628 55.803 -0.066 0.000 0.951 56 Q CB 0.177 28.888 28.738 -0.044 0.000 1.026 56 Q HN 0.246 nan 8.270 nan 0.000 0.510 57 S N 2.078 117.695 115.700 -0.139 0.000 2.549 57 S HA 0.039 4.530 4.470 0.035 0.000 0.286 57 S C -1.359 173.207 174.600 -0.056 0.000 1.314 57 S CA -1.264 56.858 58.200 -0.128 0.000 1.062 57 S CB 0.652 63.772 63.200 -0.134 0.000 0.865 57 S HN 0.134 nan 8.310 nan 0.000 0.498 58 P HA -0.021 nan 4.420 nan 0.000 0.233 58 P C -0.374 176.927 177.300 0.003 0.000 1.167 58 P CA 0.690 63.784 63.100 -0.010 0.000 0.770 58 P CB 0.086 31.784 31.700 -0.003 0.000 0.837 59 Q N 0.354 120.155 119.800 0.001 0.000 2.314 59 Q HA 0.140 4.501 4.340 0.035 0.000 0.259 59 Q C 1.050 177.079 176.000 0.048 0.000 0.951 59 Q CA -0.232 55.587 55.803 0.027 0.000 0.909 59 Q CB 1.811 30.563 28.738 0.024 0.000 1.236 59 Q HN 0.190 nan 8.270 nan 0.000 0.444 60 E N 4.102 124.352 120.200 0.084 0.000 2.107 60 E HA -0.169 4.202 4.350 0.035 0.000 0.191 60 E C 1.108 177.819 176.600 0.185 0.000 0.982 60 E CA 0.660 57.122 56.400 0.103 0.000 0.809 60 E CB 0.155 29.911 29.700 0.093 0.000 0.756 60 E HN 0.857 nan 8.360 nan 0.000 0.459 61 W N 1.571 122.853 121.300 -0.030 0.000 2.418 61 W HA -0.133 4.552 4.660 0.042 0.000 0.292 61 W C 1.815 178.307 176.519 -0.046 0.000 1.213 61 W CA 1.082 58.406 57.345 -0.036 0.000 1.283 61 W CB 0.141 29.581 29.460 -0.034 0.000 1.119 61 W HN 0.202 nan 8.180 nan 0.000 0.542 62 E N 0.625 120.791 120.200 -0.056 0.000 2.021 62 E HA -0.290 4.080 4.350 0.035 0.000 0.200 62 E C 2.355 178.857 176.600 -0.163 0.000 1.015 62 E CA 2.207 58.502 56.400 -0.176 0.000 0.824 62 E CB -0.506 29.134 29.700 -0.100 0.000 0.762 62 E HN 0.206 nan 8.360 nan 0.000 0.454 63 A N 0.874 123.649 122.820 -0.075 0.000 1.927 63 A HA -0.226 4.115 4.320 0.035 0.000 0.220 63 A C 2.131 179.688 177.584 -0.044 0.000 1.185 63 A CA 1.558 53.564 52.037 -0.050 0.000 0.639 63 A CB -0.588 18.404 19.000 -0.013 0.000 0.820 63 A HN 0.323 nan 8.150 nan 0.000 0.451 64 I N -0.288 120.270 120.570 -0.020 0.000 2.233 64 I HA -0.205 3.986 4.170 0.035 0.000 0.243 64 I C 2.588 178.629 176.117 -0.126 0.000 1.093 64 I CA 1.486 62.795 61.300 0.015 0.000 1.380 64 I CB -1.559 36.571 38.000 0.216 0.000 1.067 64 I HN 0.486 nan 8.210 nan 0.000 0.413 65 Q N 0.312 119.880 119.800 -0.387 0.000 2.167 65 Q HA -0.116 4.245 4.340 0.035 0.000 0.202 65 Q C 2.349 178.159 176.000 -0.316 0.000 0.970 65 Q CA 1.577 57.070 55.803 -0.516 0.000 0.855 65 Q CB -0.180 28.044 28.738 -0.856 0.000 0.911 65 Q HN 0.513 nan 8.270 nan 0.000 0.438 66 A N 0.864 123.542 122.820 -0.237 0.000 1.902 66 A HA -0.162 4.179 4.320 0.035 0.000 0.217 66 A C 2.019 179.573 177.584 -0.050 0.000 1.181 66 A CA 1.149 53.094 52.037 -0.153 0.000 0.623 66 A CB -0.534 18.407 19.000 -0.099 0.000 0.818 66 A HN 0.288 nan 8.150 nan 0.000 0.443 67 L N -1.015 120.202 121.223 -0.010 0.000 2.179 67 L HA -0.098 4.262 4.340 0.035 0.000 0.208 67 L C 2.737 179.665 176.870 0.096 0.000 1.096 67 L CA 1.404 56.294 54.840 0.082 0.000 0.779 67 L CB -0.646 41.456 42.059 0.073 0.000 0.922 67 L HN 0.335 nan 8.230 nan 0.000 0.443 68 T N -0.341 114.228 114.554 0.024 0.000 2.624 68 T HA -0.222 4.149 4.350 0.035 0.000 0.268 68 T C 1.957 176.688 174.700 0.051 0.000 1.041 68 T CA 1.787 63.904 62.100 0.029 0.000 1.159 68 T CB -0.339 68.478 68.868 -0.084 0.000 0.863 68 T HN 0.073 nan 8.240 nan 0.000 0.434 69 V N 1.449 121.342 119.914 -0.034 0.000 2.261 69 V HA -0.130 4.011 4.120 0.035 0.000 0.246 69 V C 2.421 178.596 176.094 0.135 0.000 1.047 69 V CA 1.433 63.723 62.300 -0.018 0.000 1.015 69 V CB -0.858 30.830 31.823 -0.225 0.000 0.642 69 V HN 0.297 nan 8.190 nan 0.000 0.446 70 L N 0.514 121.850 121.223 0.189 0.000 2.010 70 L HA -0.278 4.083 4.340 0.035 0.000 0.219 70 L C 2.515 179.638 176.870 0.423 0.000 1.077 70 L CA 2.675 57.729 54.840 0.356 0.000 0.773 70 L CB -0.868 41.444 42.059 0.421 0.000 0.892 70 L HN 0.534 nan 8.230 nan 0.000 0.436 71 E N -1.573 118.854 120.200 0.378 0.000 2.038 71 E HA -0.246 4.125 4.350 0.035 0.000 0.195 71 E C 1.890 178.698 176.600 0.346 0.000 1.000 71 E CA 2.083 58.724 56.400 0.401 0.000 0.803 71 E CB -0.165 29.698 29.700 0.272 0.000 0.750 71 E HN 0.633 nan 8.360 nan 0.000 0.448 72 T N 0.349 115.074 114.554 0.284 0.000 2.635 72 T HA -0.229 4.142 4.350 0.035 0.000 0.267 72 T C 2.088 176.918 174.700 0.216 0.000 1.040 72 T CA 1.539 63.794 62.100 0.257 0.000 1.156 72 T CB -0.670 68.368 68.868 0.282 0.000 0.863 72 T HN 0.353 nan 8.240 nan 0.000 0.430 73 c N 1.256 119.978 118.600 0.204 0.000 2.435 73 c HA 0.069 4.660 4.570 0.035 0.000 0.279 73 c C 2.835 177.094 174.090 0.282 0.000 1.321 73 c CA 0.232 56.613 56.329 0.087 0.000 1.752 73 c CB -1.131 41.242 42.510 -0.227 0.000 1.959 73 c HN 0.476 nan 8.230 nan 0.000 0.500 74 M N 0.993 120.840 119.600 0.411 0.000 2.159 74 M HA -0.108 4.393 4.480 0.035 0.000 0.263 74 M C 2.048 178.554 176.300 0.344 0.000 1.063 74 M CA 1.583 57.086 55.300 0.340 0.000 1.110 74 M CB -1.085 31.573 32.600 0.097 0.000 1.374 74 M HN 0.426 nan 8.290 nan 0.000 0.411 75 K N 0.015 120.580 120.400 0.274 0.000 2.025 75 K HA -0.094 4.247 4.320 0.035 0.000 0.207 75 K C 2.200 178.905 176.600 0.174 0.000 1.049 75 K CA 1.915 58.328 56.287 0.210 0.000 0.933 75 K CB -0.087 32.516 32.500 0.172 0.000 0.714 75 K HN 0.399 nan 8.250 nan 0.000 0.438 76 S N -0.694 115.086 115.700 0.132 0.000 2.475 76 S HA 0.076 4.567 4.470 0.035 0.000 0.224 76 S C 1.151 175.755 174.600 0.006 0.000 1.042 76 S CA -0.438 57.798 58.200 0.059 0.000 0.935 76 S CB -0.115 63.108 63.200 0.038 0.000 0.801 76 S HN 0.158 nan 8.310 nan 0.000 0.509 77 C N 1.851 121.142 119.300 -0.016 0.000 2.553 77 C HA 0.767 5.248 4.460 0.035 0.000 0.345 77 C C 1.605 176.438 174.990 -0.261 0.000 1.369 77 C CA -0.146 58.797 59.018 -0.126 0.000 2.447 77 C CB 0.304 27.939 27.740 -0.176 0.000 2.358 77 C HN 0.700 nan 8.230 nan 0.000 0.676 78 G N -0.161 108.455 108.800 -0.307 0.000 2.828 78 G HA2 0.319 4.300 3.960 0.035 0.000 0.244 78 G HA3 0.319 4.300 3.960 0.035 0.000 0.244 78 G C 0.710 175.294 174.900 -0.527 0.000 1.365 78 G CA -0.292 44.582 45.100 -0.377 0.000 1.041 78 G HN 0.758 nan 8.290 nan 0.000 0.560 79 K N -0.467 119.787 120.400 -0.244 0.000 2.066 79 K HA -0.244 4.097 4.320 0.035 0.000 0.221 79 K C 2.666 179.197 176.600 -0.115 0.000 1.056 79 K CA 2.000 58.220 56.287 -0.112 0.000 0.950 79 K CB -0.210 32.263 32.500 -0.046 0.000 0.726 79 K HN 0.377 nan 8.250 nan 0.000 0.456 80 R N -0.687 119.755 120.500 -0.097 0.000 2.080 80 R HA -0.169 4.192 4.340 0.035 0.000 0.236 80 R C 2.364 178.646 176.300 -0.029 0.000 1.137 80 R CA 1.784 57.855 56.100 -0.049 0.000 0.943 80 R CB -0.558 29.723 30.300 -0.031 0.000 0.846 80 R HN 0.203 nan 8.270 nan 0.000 0.431 81 F N 1.338 121.155 119.950 -0.222 0.000 2.043 81 F HA -0.250 4.224 4.527 -0.088 0.000 0.297 81 F C 2.164 177.851 175.800 -0.188 0.000 1.121 81 F CA 1.869 59.733 58.000 -0.227 0.000 1.199 81 F CB -0.840 38.009 39.000 -0.252 0.000 0.968 81 F HN 0.139 nan 8.300 nan 0.000 0.478 82 H N -1.264 117.654 119.070 -0.254 0.000 2.394 82 H HA -0.214 4.367 4.556 0.042 0.000 0.297 82 H C 1.668 176.770 175.328 -0.377 0.000 1.113 82 H CA 1.116 56.932 56.048 -0.385 0.000 1.277 82 H CB -0.115 29.512 29.762 -0.225 0.000 1.370 82 H HN 0.265 nan 8.280 nan 0.000 0.506 83 D N -0.134 120.180 120.400 -0.144 0.000 2.194 83 D HA -0.079 4.582 4.640 0.035 0.000 0.204 83 D C 2.075 178.263 176.300 -0.187 0.000 0.964 83 D CA 0.536 54.452 54.000 -0.139 0.000 0.846 83 D CB 0.067 40.817 40.800 -0.084 0.000 0.962 83 D HN 0.344 nan 8.370 nan 0.000 0.490 84 E N 0.346 120.399 120.200 -0.244 0.000 2.072 84 E HA -0.055 4.316 4.350 0.035 0.000 0.190 84 E C 2.375 178.759 176.600 -0.360 0.000 0.982 84 E CA 0.224 56.474 56.400 -0.250 0.000 0.803 84 E CB -0.164 29.406 29.700 -0.217 0.000 0.755 84 E HN 0.111 nan 8.360 nan 0.000 0.453 85 V N 0.693 120.227 119.914 -0.633 0.000 2.343 85 V HA -0.180 3.961 4.120 0.035 0.000 0.247 85 V C 2.023 177.982 176.094 -0.225 0.000 1.051 85 V CA 1.888 63.789 62.300 -0.665 0.000 1.036 85 V CB -0.765 30.458 31.823 -1.001 0.000 0.654 85 V HN 0.290 nan 8.190 nan 0.000 0.451 86 G N 0.492 109.141 108.800 -0.251 0.000 3.332 86 G HA2 0.073 4.054 3.960 0.035 0.000 0.242 86 G HA3 0.073 4.054 3.960 0.035 0.000 0.242 86 G C 0.368 175.136 174.900 -0.220 0.000 1.276 86 G CA -0.257 44.737 45.100 -0.177 0.000 0.988 86 G HN 0.430 nan 8.290 nan 0.000 0.517 87 K N -0.093 120.212 120.400 -0.158 0.000 2.138 87 K HA 0.348 4.689 4.320 0.035 0.000 0.263 87 K C 0.131 176.693 176.600 -0.063 0.000 0.965 87 K CA -0.955 55.225 56.287 -0.178 0.000 0.868 87 K CB 1.390 33.851 32.500 -0.065 0.000 1.083 87 K HN -0.045 nan 8.250 nan 0.000 0.443 88 F N 1.402 121.385 119.950 0.055 0.000 2.250 88 F HA -0.135 4.415 4.527 0.040 0.000 0.301 88 F C 2.446 178.269 175.800 0.037 0.000 1.077 88 F CA 1.025 59.050 58.000 0.042 0.000 1.348 88 F CB -0.565 38.449 39.000 0.024 0.000 1.040 88 F HN 0.637 nan 8.300 nan 0.000 0.509 89 R N -0.377 120.249 120.500 0.210 0.000 2.119 89 R HA -0.265 4.096 4.340 0.035 0.000 0.246 89 R C 2.213 178.613 176.300 0.167 0.000 1.146 89 R CA 2.110 58.299 56.100 0.150 0.000 0.962 89 R CB -0.638 29.733 30.300 0.118 0.000 0.863 89 R HN 0.336 nan 8.270 nan 0.000 0.442 90 F N -0.428 119.548 119.950 0.042 0.000 2.262 90 F HA 0.025 4.596 4.527 0.073 0.000 0.292 90 F C 1.592 177.435 175.800 0.072 0.000 1.081 90 F CA 0.391 58.413 58.000 0.038 0.000 1.355 90 F CB -0.096 38.898 39.000 -0.010 0.000 1.069 90 F HN -0.036 nan 8.300 nan 0.000 0.506 91 L N 1.142 122.411 121.223 0.078 0.000 2.083 91 L HA -0.199 4.162 4.340 0.035 0.000 0.209 91 L C 2.059 178.909 176.870 -0.033 0.000 1.083 91 L CA 1.352 56.220 54.840 0.046 0.000 0.752 91 L CB -1.636 40.577 42.059 0.256 0.000 0.899 91 L HN 0.172 nan 8.230 nan 0.000 0.433 92 N N -0.184 118.518 118.700 0.004 0.000 2.104 92 N HA -0.181 4.579 4.740 0.035 0.000 0.190 92 N C 1.627 177.039 175.510 -0.164 0.000 1.024 92 N CA 1.033 54.041 53.050 -0.070 0.000 0.853 92 N CB -0.117 38.337 38.487 -0.056 0.000 1.008 92 N HN 0.366 nan 8.380 nan 0.000 0.424 93 E N 0.849 120.931 120.200 -0.196 0.000 2.130 93 E HA -0.148 4.223 4.350 0.035 0.000 0.196 93 E C 2.154 178.615 176.600 -0.232 0.000 0.998 93 E CA 0.598 56.861 56.400 -0.228 0.000 0.806 93 E CB -0.333 29.215 29.700 -0.254 0.000 0.738 93 E HN 0.452 nan 8.360 nan 0.000 0.459 94 L N 0.272 121.331 121.223 -0.272 0.000 2.131 94 L HA -0.055 4.306 4.340 0.035 0.000 0.206 94 L C 2.578 179.402 176.870 -0.076 0.000 1.087 94 L CA 0.532 55.276 54.840 -0.160 0.000 0.767 94 L CB -0.324 41.665 42.059 -0.116 0.000 0.917 94 L HN 0.065 nan 8.230 nan 0.000 0.441 95 I N 0.112 120.638 120.570 -0.073 0.000 2.264 95 I HA -0.325 3.865 4.170 0.035 0.000 0.248 95 I C 2.461 178.541 176.117 -0.061 0.000 1.111 95 I CA 1.467 62.737 61.300 -0.050 0.000 1.382 95 I CB -0.268 37.700 38.000 -0.053 0.000 1.060 95 I HN 0.238 nan 8.210 nan 0.000 0.418 96 K N 0.251 120.559 120.400 -0.154 0.000 2.147 96 K HA -0.129 4.212 4.320 0.035 0.000 0.205 96 K C 1.968 178.578 176.600 0.017 0.000 1.049 96 K CA 1.121 57.314 56.287 -0.156 0.000 0.936 96 K CB -0.059 32.275 32.500 -0.277 0.000 0.722 96 K HN 0.182 nan 8.250 nan 0.000 0.446 97 V N 0.751 120.657 119.914 -0.015 0.000 2.548 97 V HA -0.154 3.987 4.120 0.035 0.000 0.249 97 V C 2.048 178.158 176.094 0.026 0.000 1.055 97 V CA 1.598 63.903 62.300 0.008 0.000 1.065 97 V CB -0.014 31.802 31.823 -0.012 0.000 0.681 97 V HN 0.252 nan 8.190 nan 0.000 0.462 98 V N -3.206 116.722 119.914 0.024 0.000 3.590 98 V HA 0.255 4.396 4.120 0.035 0.000 0.265 98 V C 0.880 176.997 176.094 0.038 0.000 1.239 98 V CA 0.084 62.399 62.300 0.024 0.000 1.117 98 V CB -0.034 31.796 31.823 0.012 0.000 0.818 98 V HN 0.382 nan 8.190 nan 0.000 0.451 99 S N 3.369 119.115 115.700 0.076 0.000 2.499 99 S HA 0.376 4.867 4.470 0.035 0.000 0.275 99 S C -1.455 173.190 174.600 0.075 0.000 1.257 99 S CA -0.551 57.707 58.200 0.097 0.000 1.050 99 S CB 1.283 64.599 63.200 0.193 0.000 0.937 99 S HN 0.384 nan 8.310 nan 0.000 0.490 100 P HA -0.171 nan 4.420 nan 0.000 0.216 100 P C 0.761 178.032 177.300 -0.048 0.000 1.150 100 P CA 1.205 64.301 63.100 -0.007 0.000 0.843 100 P CB 0.110 31.799 31.700 -0.018 0.000 0.787 101 K N -0.567 119.779 120.400 -0.090 0.000 2.034 101 K HA -0.171 4.169 4.320 0.035 0.000 0.214 101 K C 1.910 178.265 176.600 -0.408 0.000 1.051 101 K CA 1.672 57.804 56.287 -0.259 0.000 0.931 101 K CB -1.496 30.807 32.500 -0.329 0.000 0.715 101 K HN 0.302 nan 8.250 nan 0.000 0.446 102 Y N -0.225 120.067 120.300 -0.014 0.000 3.255 102 Y HA 0.215 4.788 4.550 0.039 0.000 0.254 102 Y C 1.912 177.805 175.900 -0.010 0.000 0.887 102 Y CA -0.174 57.919 58.100 -0.011 0.000 1.161 102 Y CB -0.429 38.023 38.460 -0.013 0.000 1.152 102 Y HN -0.251 nan 8.280 nan 0.000 0.513 103 L N 0.422 121.761 121.223 0.193 0.000 2.552 103 L HA 0.048 4.409 4.340 0.035 0.000 0.227 103 L C 2.193 179.097 176.870 0.056 0.000 1.146 103 L CA 0.817 55.712 54.840 0.091 0.000 0.858 103 L CB -1.276 40.823 42.059 0.066 0.000 0.969 103 L HN 0.694 nan 8.230 nan 0.000 0.451 104 G N -0.034 108.803 108.800 0.062 0.000 2.485 104 G HA2 -0.260 3.720 3.960 0.035 0.000 0.221 104 G HA3 -0.260 3.720 3.960 0.035 0.000 0.221 104 G C 1.732 176.643 174.900 0.018 0.000 1.115 104 G CA 1.091 46.213 45.100 0.036 0.000 0.751 104 G HN 0.358 nan 8.290 nan 0.000 0.567 105 S N -0.139 115.568 115.700 0.012 0.000 2.439 105 S HA 0.025 4.516 4.470 0.035 0.000 0.224 105 S C 1.876 176.479 174.600 0.004 0.000 1.029 105 S CA 0.711 58.912 58.200 0.002 0.000 0.946 105 S CB 0.060 63.256 63.200 -0.007 0.000 0.797 105 S HN 0.707 nan 8.310 nan 0.000 0.504 106 R N 1.135 121.640 120.500 0.009 0.000 2.700 106 R HA 0.313 4.673 4.340 0.035 0.000 0.377 106 R C -0.810 175.497 176.300 0.011 0.000 1.130 106 R CA -0.225 55.880 56.100 0.008 0.000 1.055 106 R CB -0.085 30.220 30.300 0.008 0.000 1.387 106 R HN -0.055 nan 8.270 nan 0.000 0.580 107 T N 1.274 115.836 114.554 0.013 0.000 2.794 107 T HA 0.240 4.611 4.350 0.035 0.000 0.280 107 T C 0.170 174.878 174.700 0.013 0.000 0.987 107 T CA -0.620 61.488 62.100 0.014 0.000 0.993 107 T CB 1.657 70.534 68.868 0.016 0.000 0.939 107 T HN 0.408 nan 8.240 nan 0.000 0.449 108 S N 2.757 118.466 115.700 0.015 0.000 2.566 108 S HA 0.032 4.523 4.470 0.035 0.000 0.280 108 S C 1.255 175.863 174.600 0.014 0.000 1.343 108 S CA -0.558 57.651 58.200 0.015 0.000 1.036 108 S CB 0.670 63.882 63.200 0.020 0.000 0.866 108 S HN 0.669 nan 8.310 nan 0.000 0.526 109 E N 1.650 121.856 120.200 0.010 0.000 2.118 109 E HA -0.195 4.176 4.350 0.035 0.000 0.195 109 E C 1.827 178.436 176.600 0.013 0.000 0.992 109 E CA 1.079 57.484 56.400 0.009 0.000 0.804 109 E CB -0.316 29.387 29.700 0.004 0.000 0.741 109 E HN 0.812 nan 8.360 nan 0.000 0.458 110 K N 0.979 121.390 120.400 0.019 0.000 2.034 110 K HA -0.191 4.150 4.320 0.035 0.000 0.214 110 K C 2.167 178.785 176.600 0.031 0.000 1.051 110 K CA 1.820 58.124 56.287 0.028 0.000 0.931 110 K CB -0.052 32.471 32.500 0.038 0.000 0.715 110 K HN -0.035 nan 8.250 nan 0.000 0.446 111 V N 1.281 121.213 119.914 0.031 0.000 2.453 111 V HA -0.200 3.941 4.120 0.035 0.000 0.247 111 V C 2.127 178.234 176.094 0.021 0.000 1.048 111 V CA 1.750 64.069 62.300 0.030 0.000 1.049 111 V CB -0.326 31.514 31.823 0.028 0.000 0.672 111 V HN 0.347 nan 8.190 nan 0.000 0.457 112 K N 0.218 120.628 120.400 0.016 0.000 2.062 112 K HA -0.087 4.254 4.320 0.035 0.000 0.205 112 K C 1.931 178.537 176.600 0.010 0.000 1.051 112 K CA 1.533 57.827 56.287 0.012 0.000 0.941 112 K CB -0.303 32.203 32.500 0.010 0.000 0.719 112 K HN 0.560 nan 8.250 nan 0.000 0.440 113 N N 0.946 119.652 118.700 0.009 0.000 2.120 113 N HA -0.176 4.584 4.740 0.035 0.000 0.188 113 N C 1.779 177.292 175.510 0.006 0.000 1.024 113 N CA 0.764 53.819 53.050 0.007 0.000 0.852 113 N CB -0.003 38.487 38.487 0.005 0.000 1.003 113 N HN -0.021 nan 8.380 nan 0.000 0.424 114 K N 1.778 122.185 120.400 0.011 0.000 2.032 114 K HA -0.048 4.293 4.320 0.035 0.000 0.209 114 K C 1.707 178.295 176.600 -0.020 0.000 1.048 114 K CA 1.155 57.445 56.287 0.006 0.000 0.927 114 K CB -0.468 32.048 32.500 0.027 0.000 0.712 114 K HN 0.158 nan 8.250 nan 0.000 0.441 115 I N 0.183 120.750 120.570 -0.006 0.000 2.226 115 I HA -0.289 3.901 4.170 0.035 0.000 0.245 115 I C 2.020 178.116 176.117 -0.036 0.000 1.100 115 I CA 1.079 62.370 61.300 -0.016 0.000 1.374 115 I CB -0.133 37.875 38.000 0.013 0.000 1.057 115 I HN 0.126 nan 8.210 nan 0.000 0.413 116 L N 0.010 121.238 121.223 0.010 0.000 2.093 116 L HA -0.193 4.168 4.340 0.035 0.000 0.208 116 L C 2.633 179.552 176.870 0.082 0.000 1.085 116 L CA 1.173 56.061 54.840 0.079 0.000 0.755 116 L CB -0.610 41.489 42.059 0.068 0.000 0.904 116 L HN 0.309 nan 8.230 nan 0.000 0.435 117 E N 0.869 121.068 120.200 -0.002 0.000 2.047 117 E HA -0.212 4.158 4.350 0.035 0.000 0.191 117 E C 2.342 178.847 176.600 -0.157 0.000 0.987 117 E CA 1.181 57.568 56.400 -0.023 0.000 0.799 117 E CB -0.017 29.666 29.700 -0.029 0.000 0.752 117 E HN 0.468 nan 8.360 nan 0.000 0.449 118 L N 0.692 121.714 121.223 -0.335 0.000 2.012 118 L HA -0.236 4.124 4.340 0.035 0.000 0.210 118 L C 2.822 178.983 176.870 -1.183 0.000 1.073 118 L CA 1.000 55.319 54.840 -0.868 0.000 0.748 118 L CB -0.532 40.984 42.059 -0.906 0.000 0.891 118 L HN 0.222 nan 8.230 nan 0.000 0.431 119 L N -1.391 119.481 121.223 -0.584 0.000 2.013 119 L HA -0.317 4.043 4.340 0.035 0.000 0.212 119 L C 2.651 179.360 176.870 -0.269 0.000 1.073 119 L CA 1.708 56.433 54.840 -0.191 0.000 0.753 119 L CB -0.735 41.446 42.059 0.203 0.000 0.890 119 L HN 0.236 nan 8.230 nan 0.000 0.432 120 Y N 0.734 120.781 120.300 -0.422 0.000 2.114 120 Y HA -0.309 4.263 4.550 0.036 0.000 0.284 120 Y C 2.984 178.660 175.900 -0.374 0.000 1.143 120 Y CA 1.688 59.408 58.100 -0.634 0.000 1.135 120 Y CB -0.455 37.772 38.460 -0.388 0.000 0.980 120 Y HN 0.283 nan 8.280 nan 0.000 0.499 121 S N -0.334 115.153 115.700 -0.355 0.000 2.383 121 S HA -0.223 4.267 4.470 0.035 0.000 0.229 121 S C 1.816 176.296 174.600 -0.201 0.000 1.030 121 S CA 1.359 59.377 58.200 -0.303 0.000 1.002 121 S CB -1.157 61.948 63.200 -0.158 0.000 0.829 121 S HN 0.627 nan 8.310 nan 0.000 0.467 122 W N 2.796 123.979 121.300 -0.196 0.000 2.465 122 W HA 0.097 4.792 4.660 0.058 0.000 0.268 122 W C 2.812 179.189 176.519 -0.237 0.000 1.242 122 W CA 1.176 58.408 57.345 -0.187 0.000 1.248 122 W CB -1.806 27.580 29.460 -0.123 0.000 1.118 122 W HN 0.669 nan 8.180 nan 0.000 0.587 123 T N -2.948 111.518 114.554 -0.147 0.000 2.985 123 T HA -0.037 4.333 4.350 0.035 0.000 0.266 123 T C 1.732 176.283 174.700 -0.248 0.000 1.076 123 T CA 1.253 63.230 62.100 -0.205 0.000 1.135 123 T CB -0.571 68.101 68.868 -0.327 0.000 0.890 123 T HN -0.092 nan 8.240 nan 0.000 0.480 124 V N 1.492 121.192 119.914 -0.357 0.000 2.374 124 V HA 0.235 4.375 4.120 0.035 0.000 0.241 124 V C 3.116 179.125 176.094 -0.141 0.000 1.034 124 V CA 1.334 63.472 62.300 -0.271 0.000 1.037 124 V CB -1.364 30.241 31.823 -0.362 0.000 0.682 124 V HN 0.581 nan 8.190 nan 0.000 0.463 125 G N 0.588 109.326 108.800 -0.104 0.000 2.440 125 G HA2 -0.130 3.851 3.960 0.035 0.000 0.218 125 G HA3 -0.130 3.851 3.960 0.035 0.000 0.218 125 G C 0.857 175.713 174.900 -0.072 0.000 1.154 125 G CA 0.559 45.631 45.100 -0.048 0.000 0.767 125 G HN 0.477 nan 8.290 nan 0.000 0.552 126 L N 1.170 122.342 121.223 -0.086 0.000 2.599 126 L HA 0.280 4.641 4.340 0.035 0.000 0.241 126 L C -1.823 174.994 176.870 -0.088 0.000 1.207 126 L CA -1.567 53.197 54.840 -0.127 0.000 0.987 126 L CB 2.089 44.003 42.059 -0.242 0.000 1.318 126 L HN -0.025 nan 8.230 nan 0.000 0.458 127 P HA -0.141 nan 4.420 nan 0.000 0.222 127 P C 0.778 178.053 177.300 -0.042 0.000 1.147 127 P CA 1.112 64.181 63.100 -0.052 0.000 0.790 127 P CB 0.358 32.034 31.700 -0.041 0.000 0.780 128 E N -0.633 119.538 120.200 -0.048 0.000 2.250 128 E HA -0.043 4.328 4.350 0.035 0.000 0.192 128 E C 0.674 177.243 176.600 -0.051 0.000 0.986 128 E CA 0.437 56.813 56.400 -0.040 0.000 0.849 128 E CB -0.988 28.693 29.700 -0.033 0.000 0.797 128 E HN 0.173 nan 8.360 nan 0.000 0.482 129 E N 2.021 122.178 120.200 -0.072 0.000 2.214 129 E HA -0.040 4.331 4.350 0.035 0.000 0.291 129 E C 1.157 177.722 176.600 -0.058 0.000 1.137 129 E CA 0.115 56.463 56.400 -0.086 0.000 1.175 129 E CB 0.023 29.649 29.700 -0.123 0.000 1.071 129 E HN 0.299 nan 8.360 nan 0.000 0.467 130 V N -0.504 119.380 119.914 -0.050 0.000 2.759 130 V HA -0.220 3.920 4.120 0.035 0.000 0.256 130 V C 1.753 177.845 176.094 -0.003 0.000 1.080 130 V CA 1.125 63.416 62.300 -0.016 0.000 1.101 130 V CB -0.369 31.449 31.823 -0.007 0.000 0.698 130 V HN 0.213 nan 8.190 nan 0.000 0.477 131 K N 0.440 120.783 120.400 -0.096 0.000 2.217 131 K HA 0.133 4.473 4.320 0.035 0.000 0.202 131 K C 2.041 178.663 176.600 0.038 0.000 1.051 131 K CA 1.672 57.857 56.287 -0.170 0.000 0.952 131 K CB -0.281 31.782 32.500 -0.729 0.000 0.736 131 K HN 0.521 nan 8.250 nan 0.000 0.453 132 I N 1.005 121.596 120.570 0.036 0.000 2.202 132 I HA -0.256 3.935 4.170 0.035 0.000 0.242 132 I C 2.559 178.785 176.117 0.181 0.000 1.091 132 I CA 1.050 62.439 61.300 0.147 0.000 1.368 132 I CB -0.621 37.470 38.000 0.151 0.000 1.058 132 I HN 0.105 nan 8.210 nan 0.000 0.410 133 A N 0.618 123.511 122.820 0.121 0.000 1.892 133 A HA -0.297 4.044 4.320 0.035 0.000 0.218 133 A C 2.328 180.035 177.584 0.204 0.000 1.188 133 A CA 2.195 54.314 52.037 0.137 0.000 0.631 133 A CB -0.771 18.278 19.000 0.082 0.000 0.822 133 A HN 0.485 nan 8.150 nan 0.000 0.447 134 E N -0.644 119.675 120.200 0.199 0.000 2.077 134 E HA -0.108 4.263 4.350 0.035 0.000 0.193 134 E C 2.322 179.058 176.600 0.227 0.000 0.989 134 E CA 0.871 57.401 56.400 0.217 0.000 0.800 134 E CB -0.245 29.627 29.700 0.286 0.000 0.746 134 E HN 0.578 nan 8.360 nan 0.000 0.452 135 A N 0.472 123.469 122.820 0.294 0.000 1.892 135 A HA -0.247 4.094 4.320 0.035 0.000 0.218 135 A C 2.048 179.752 177.584 0.200 0.000 1.188 135 A CA 1.751 53.934 52.037 0.245 0.000 0.631 135 A CB -0.980 18.194 19.000 0.289 0.000 0.822 135 A HN 0.532 nan 8.150 nan 0.000 0.447 136 Y N 0.182 120.553 120.300 0.120 0.000 2.200 136 Y HA -0.191 4.379 4.550 0.034 0.000 0.290 136 Y C 2.619 178.569 175.900 0.084 0.000 1.137 136 Y CA 2.260 60.420 58.100 0.100 0.000 1.163 136 Y CB -0.308 38.219 38.460 0.112 0.000 0.988 136 Y HN 0.450 nan 8.280 nan 0.000 0.518 137 Q N 0.249 120.165 119.800 0.194 0.000 2.124 137 Q HA -0.233 4.128 4.340 0.035 0.000 0.202 137 Q C 2.347 178.350 176.000 0.006 0.000 0.977 137 Q CA 2.211 58.070 55.803 0.093 0.000 0.850 137 Q CB -0.527 28.287 28.738 0.128 0.000 0.901 137 Q HN 0.586 nan 8.270 nan 0.000 0.429 138 M N -0.530 119.083 119.600 0.023 0.000 2.086 138 M HA -0.157 4.343 4.480 0.035 0.000 0.261 138 M C 1.831 178.102 176.300 -0.047 0.000 1.067 138 M CA 1.543 56.840 55.300 -0.006 0.000 1.116 138 M CB -0.214 32.389 32.600 0.005 0.000 1.348 138 M HN 0.410 nan 8.290 nan 0.000 0.407 139 L N -0.008 121.165 121.223 -0.083 0.000 2.017 139 L HA -0.263 4.098 4.340 0.035 0.000 0.208 139 L C 2.584 179.350 176.870 -0.172 0.000 1.073 139 L CA 1.645 56.409 54.840 -0.126 0.000 0.745 139 L CB -0.969 40.994 42.059 -0.160 0.000 0.894 139 L HN 0.350 nan 8.230 nan 0.000 0.432 140 K N 1.272 121.512 120.400 -0.267 0.000 2.044 140 K HA -0.285 4.056 4.320 0.035 0.000 0.210 140 K C 2.226 178.764 176.600 -0.103 0.000 1.049 140 K CA 2.139 58.293 56.287 -0.221 0.000 0.927 140 K CB -0.094 32.271 32.500 -0.225 0.000 0.713 140 K HN 0.120 nan 8.250 nan 0.000 0.443 141 K N 0.347 120.706 120.400 -0.069 0.000 2.365 141 K HA -0.130 4.211 4.320 0.035 0.000 0.199 141 K C 1.886 178.465 176.600 -0.034 0.000 1.045 141 K CA 1.147 57.413 56.287 -0.035 0.000 0.962 141 K CB 0.160 32.651 32.500 -0.015 0.000 0.759 141 K HN 0.221 nan 8.250 nan 0.000 0.469 142 Q N -1.098 118.676 119.800 -0.044 0.000 2.392 142 Q HA 0.100 4.461 4.340 0.035 0.000 0.203 142 Q C 0.505 176.482 176.000 -0.038 0.000 0.917 142 Q CA 0.660 56.442 55.803 -0.035 0.000 0.939 142 Q CB 0.654 29.374 28.738 -0.031 0.000 1.063 142 Q HN 0.568 nan 8.270 nan 0.000 0.516 143 G N -0.049 108.721 108.800 -0.051 0.000 2.176 143 G HA2 -0.255 3.726 3.960 0.035 0.000 0.232 143 G HA3 -0.255 3.726 3.960 0.035 0.000 0.232 143 G C 0.634 175.502 174.900 -0.052 0.000 0.986 143 G CA 0.325 45.397 45.100 -0.047 0.000 0.643 143 G HN 0.349 nan 8.290 nan 0.000 0.522 144 I N 0.389 120.921 120.570 -0.064 0.000 2.162 144 I HA -0.009 4.181 4.170 0.035 0.000 0.238 144 I C 2.183 178.253 176.117 -0.078 0.000 1.076 144 I CA 0.755 62.020 61.300 -0.060 0.000 1.353 144 I CB -0.678 37.290 38.000 -0.053 0.000 1.063 144 I HN 0.117 nan 8.210 nan 0.000 0.408 145 V N 0.000 119.833 119.914 -0.134 0.000 2.409 145 V HA 0.000 4.141 4.120 0.035 0.000 0.244 145 V CA 0.000 62.204 62.300 -0.160 0.000 1.235 145 V CB 0.000 31.616 31.823 -0.346 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556