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 2peq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEFKKVAKET AITLQSYLTY QAVRLISQQL SETNPGQAIW LGEFSKRHPI DATA SEQUENCE QESDLYLEAM MLENKELVLR ILTVRENLAE GVLEFLPEMV LSQIKQSNGN DATA SEQUENCE HRRSLLERL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N -0.090 120.034 120.200 -0.127 0.000 2.363 2 E HA 0.651 5.005 4.350 0.006 0.000 0.281 2 E C -0.751 175.685 176.600 -0.274 0.000 0.953 2 E CA -0.377 55.816 56.400 -0.346 0.000 0.778 2 E CB 0.924 30.299 29.700 -0.541 0.000 1.220 2 E HN 1.167 nan 8.360 nan 0.000 0.431 3 F N -1.248 118.703 119.950 0.002 0.000 3.057 3 F HA -0.266 4.264 4.527 0.006 0.000 0.287 3 F C 2.343 178.145 175.800 0.003 0.000 0.834 3 F CA 1.108 59.109 58.000 0.002 0.000 1.147 3 F CB -2.146 36.855 39.000 0.001 0.000 1.245 3 F HN 0.873 nan 8.300 nan 0.000 0.509 4 K N 0.342 120.796 120.400 0.090 0.000 2.032 4 K HA -0.200 4.123 4.320 0.006 0.000 0.209 4 K C 1.915 178.555 176.600 0.068 0.000 1.048 4 K CA 1.888 58.213 56.287 0.063 0.000 0.927 4 K CB -0.408 32.105 32.500 0.022 0.000 0.712 4 K HN 0.229 nan 8.250 nan 0.000 0.441 5 K N 0.536 120.976 120.400 0.067 0.000 2.026 5 K HA -0.046 4.278 4.320 0.006 0.000 0.208 5 K C 2.194 178.833 176.600 0.065 0.000 1.048 5 K CA 1.521 57.843 56.287 0.058 0.000 0.929 5 K CB -0.788 31.744 32.500 0.053 0.000 0.713 5 K HN 0.264 nan 8.250 nan 0.000 0.439 6 V N 1.290 121.261 119.914 0.095 0.000 2.233 6 V HA -0.270 3.854 4.120 0.006 0.000 0.247 6 V C 2.523 178.650 176.094 0.055 0.000 1.050 6 V CA 2.142 64.485 62.300 0.072 0.000 1.010 6 V CB -1.032 30.838 31.823 0.078 0.000 0.637 6 V HN 0.365 nan 8.190 nan 0.000 0.444 7 A N 0.146 123.014 122.820 0.080 0.000 1.917 7 A HA -0.333 3.990 4.320 0.006 0.000 0.219 7 A C 2.237 179.848 177.584 0.044 0.000 1.182 7 A CA 2.645 54.718 52.037 0.060 0.000 0.633 7 A CB -0.578 18.470 19.000 0.079 0.000 0.819 7 A HN 0.517 nan 8.150 nan 0.000 0.448 8 K N 0.148 120.575 120.400 0.045 0.000 2.026 8 K HA -0.147 4.177 4.320 0.006 0.000 0.208 8 K C 1.872 178.491 176.600 0.032 0.000 1.048 8 K CA 2.067 58.376 56.287 0.037 0.000 0.929 8 K CB -0.368 32.153 32.500 0.035 0.000 0.713 8 K HN 0.622 nan 8.250 nan 0.000 0.439 9 E N -0.679 119.539 120.200 0.031 0.000 2.077 9 E HA -0.152 4.201 4.350 0.006 0.000 0.193 9 E C 1.888 178.501 176.600 0.021 0.000 0.989 9 E CA 1.722 58.137 56.400 0.025 0.000 0.800 9 E CB -0.125 29.588 29.700 0.022 0.000 0.746 9 E HN 0.392 nan 8.360 nan 0.000 0.452 10 T N 0.948 115.512 114.554 0.018 0.000 2.746 10 T HA -0.168 4.185 4.350 0.006 0.000 0.267 10 T C 2.008 176.721 174.700 0.022 0.000 1.039 10 T CA 1.230 63.337 62.100 0.011 0.000 1.142 10 T CB -0.232 68.637 68.868 0.002 0.000 0.866 10 T HN 0.254 nan 8.240 nan 0.000 0.444 11 A N 1.165 124.002 122.820 0.029 0.000 1.902 11 A HA -0.029 4.295 4.320 0.006 0.000 0.217 11 A C 2.283 179.892 177.584 0.042 0.000 1.181 11 A CA 1.264 53.323 52.037 0.036 0.000 0.623 11 A CB -0.766 18.254 19.000 0.034 0.000 0.818 11 A HN 0.538 nan 8.150 nan 0.000 0.443 12 I N -0.549 120.044 120.570 0.039 0.000 2.252 12 I HA -0.199 3.975 4.170 0.006 0.000 0.245 12 I C 2.546 178.693 176.117 0.050 0.000 1.102 12 I CA 1.608 62.933 61.300 0.042 0.000 1.385 12 I CB -0.698 37.324 38.000 0.037 0.000 1.064 12 I HN 0.241 nan 8.210 nan 0.000 0.414 13 T N 1.337 115.919 114.554 0.045 0.000 2.684 13 T HA -0.148 4.206 4.350 0.006 0.000 0.267 13 T C 1.865 176.620 174.700 0.091 0.000 1.036 13 T CA 1.218 63.350 62.100 0.053 0.000 1.148 13 T CB -0.209 68.674 68.868 0.026 0.000 0.863 13 T HN 0.073 nan 8.240 nan 0.000 0.436 14 L N 1.359 122.632 121.223 0.083 0.000 2.141 14 L HA -0.017 4.327 4.340 0.006 0.000 0.209 14 L C 2.630 179.586 176.870 0.143 0.000 1.094 14 L CA 1.418 56.334 54.840 0.127 0.000 0.763 14 L CB -1.375 40.736 42.059 0.086 0.000 0.908 14 L HN 0.395 nan 8.230 nan 0.000 0.437 15 Q N -0.691 119.166 119.800 0.095 0.000 2.045 15 Q HA -0.238 4.105 4.340 0.006 0.000 0.206 15 Q C 2.132 178.180 176.000 0.080 0.000 0.991 15 Q CA 2.662 58.511 55.803 0.077 0.000 0.851 15 Q CB 0.003 28.775 28.738 0.058 0.000 0.911 15 Q HN 0.435 nan 8.270 nan 0.000 0.418 16 S N -0.217 115.535 115.700 0.087 0.000 2.368 16 S HA -0.179 4.295 4.470 0.006 0.000 0.225 16 S C 1.563 176.232 174.600 0.114 0.000 1.030 16 S CA 1.300 59.547 58.200 0.078 0.000 0.999 16 S CB -0.580 62.663 63.200 0.072 0.000 0.844 16 S HN 0.548 nan 8.310 nan 0.000 0.459 17 Y N 1.943 122.278 120.300 0.058 0.000 2.242 17 Y HA -0.001 4.553 4.550 0.006 0.000 0.291 17 Y C 1.811 177.793 175.900 0.137 0.000 1.137 17 Y CA 1.143 59.312 58.100 0.115 0.000 1.181 17 Y CB -0.288 38.225 38.460 0.089 0.000 0.989 17 Y HN 0.142 nan 8.280 nan 0.000 0.527 18 L N -0.994 120.290 121.223 0.100 0.000 2.291 18 L HA -0.165 4.178 4.340 0.006 0.000 0.214 18 L C 2.178 179.001 176.870 -0.079 0.000 1.120 18 L CA 1.403 56.239 54.840 -0.006 0.000 0.799 18 L CB -0.624 41.476 42.059 0.068 0.000 0.925 18 L HN 0.195 nan 8.230 nan 0.000 0.446 19 T N -1.094 113.432 114.554 -0.045 0.000 2.777 19 T HA -0.244 4.109 4.350 0.006 0.000 0.266 19 T C 1.661 176.283 174.700 -0.131 0.000 1.040 19 T CA 1.449 63.507 62.100 -0.070 0.000 1.141 19 T CB -0.402 68.434 68.868 -0.053 0.000 0.868 19 T HN 0.348 nan 8.240 nan 0.000 0.444 20 Y N 2.493 122.643 120.300 -0.250 0.000 2.053 20 Y HA -0.241 4.313 4.550 0.005 0.000 0.277 20 Y C 2.492 178.235 175.900 -0.261 0.000 1.159 20 Y CA 1.484 59.410 58.100 -0.288 0.000 1.125 20 Y CB -0.711 37.543 38.460 -0.343 0.000 0.969 20 Y HN 0.065 nan 8.280 nan 0.000 0.492 21 Q N 0.423 119.725 119.800 -0.829 0.000 2.135 21 Q HA -0.180 4.164 4.340 0.006 0.000 0.204 21 Q C 2.551 178.307 176.000 -0.406 0.000 0.981 21 Q CA 1.522 56.871 55.803 -0.757 0.000 0.856 21 Q CB -0.762 27.686 28.738 -0.484 0.000 0.902 21 Q HN 0.686 nan 8.270 nan 0.000 0.425 22 A N 0.390 123.055 122.820 -0.258 0.000 1.855 22 A HA -0.121 4.203 4.320 0.006 0.000 0.215 22 A C 2.448 179.960 177.584 -0.120 0.000 1.191 22 A CA 1.527 53.479 52.037 -0.142 0.000 0.613 22 A CB -0.774 18.177 19.000 -0.080 0.000 0.829 22 A HN 0.200 nan 8.150 nan 0.000 0.442 23 V N 0.543 120.388 119.914 -0.116 0.000 2.332 23 V HA -0.284 3.840 4.120 0.006 0.000 0.248 23 V C 2.728 178.783 176.094 -0.066 0.000 1.055 23 V CA 2.278 64.554 62.300 -0.040 0.000 1.038 23 V CB -0.896 30.934 31.823 0.013 0.000 0.651 23 V HN 0.581 nan 8.190 nan 0.000 0.450 24 R N 0.082 120.469 120.500 -0.190 0.000 2.083 24 R HA -0.184 4.160 4.340 0.006 0.000 0.237 24 R C 2.335 178.566 176.300 -0.115 0.000 1.137 24 R CA 2.159 58.151 56.100 -0.180 0.000 0.951 24 R CB -0.682 29.387 30.300 -0.385 0.000 0.851 24 R HN 0.511 nan 8.270 nan 0.000 0.434 25 L N 0.985 122.129 121.223 -0.133 0.000 2.017 25 L HA -0.104 4.240 4.340 0.006 0.000 0.208 25 L C 2.122 178.967 176.870 -0.043 0.000 1.073 25 L CA 1.637 56.428 54.840 -0.082 0.000 0.745 25 L CB -1.156 40.851 42.059 -0.087 0.000 0.894 25 L HN 0.181 nan 8.230 nan 0.000 0.432 26 I N -0.227 120.322 120.570 -0.034 0.000 2.208 26 I HA -0.305 3.869 4.170 0.006 0.000 0.245 26 I C 2.747 178.870 176.117 0.011 0.000 1.097 26 I CA 1.576 62.872 61.300 -0.006 0.000 1.363 26 I CB -0.511 37.493 38.000 0.007 0.000 1.051 26 I HN 0.409 nan 8.210 nan 0.000 0.413 27 S N 0.081 115.792 115.700 0.019 0.000 2.370 27 S HA -0.264 4.210 4.470 0.006 0.000 0.226 27 S C 2.010 176.625 174.600 0.025 0.000 1.033 27 S CA 1.641 59.865 58.200 0.039 0.000 1.011 27 S CB -0.159 63.070 63.200 0.049 0.000 0.852 27 S HN 0.451 nan 8.310 nan 0.000 0.457 28 Q N 0.067 119.870 119.800 0.006 0.000 2.079 28 Q HA -0.149 4.195 4.340 0.006 0.000 0.200 28 Q C 2.478 178.481 176.000 0.004 0.000 0.974 28 Q CA 1.460 57.265 55.803 0.003 0.000 0.840 28 Q CB -0.237 28.495 28.738 -0.010 0.000 0.898 28 Q HN 0.663 nan 8.270 nan 0.000 0.430 29 Q N 0.456 120.256 119.800 0.001 0.000 2.084 29 Q HA -0.131 4.213 4.340 0.006 0.000 0.202 29 Q C 2.185 178.189 176.000 0.007 0.000 0.978 29 Q CA 1.082 56.886 55.803 0.001 0.000 0.844 29 Q CB -0.097 28.639 28.738 -0.003 0.000 0.898 29 Q HN 0.364 nan 8.270 nan 0.000 0.426 30 L N 0.667 121.899 121.223 0.015 0.000 2.093 30 L HA -0.175 4.169 4.340 0.006 0.000 0.208 30 L C 2.653 179.538 176.870 0.025 0.000 1.085 30 L CA 1.206 56.059 54.840 0.021 0.000 0.755 30 L CB -0.679 41.402 42.059 0.037 0.000 0.904 30 L HN 0.303 nan 8.230 nan 0.000 0.435 31 S N 0.038 115.754 115.700 0.027 0.000 2.420 31 S HA -0.249 4.225 4.470 0.006 0.000 0.237 31 S C 1.946 176.557 174.600 0.018 0.000 1.023 31 S CA 1.560 59.776 58.200 0.026 0.000 0.991 31 S CB -0.456 62.759 63.200 0.025 0.000 0.792 31 S HN 0.557 nan 8.310 nan 0.000 0.488 32 E N 1.428 121.635 120.200 0.013 0.000 2.075 32 E HA -0.002 4.352 4.350 0.006 0.000 0.190 32 E C 2.216 178.820 176.600 0.007 0.000 0.969 32 E CA 1.418 57.823 56.400 0.008 0.000 0.815 32 E CB -1.516 28.187 29.700 0.005 0.000 0.776 32 E HN 0.920 nan 8.360 nan 0.000 0.457 33 T N -2.703 111.855 114.554 0.005 0.000 3.009 33 T HA 0.063 4.416 4.350 0.006 0.000 0.258 33 T C 0.924 175.625 174.700 0.001 0.000 1.063 33 T CA 1.003 63.103 62.100 0.001 0.000 1.139 33 T CB 0.188 69.055 68.868 -0.003 0.000 0.890 33 T HN 0.225 nan 8.240 nan 0.000 0.471 34 N N 1.330 120.034 118.700 0.006 0.000 2.722 34 N HA 0.333 5.077 4.740 0.006 0.000 0.242 34 N C -2.787 172.736 175.510 0.022 0.000 1.398 34 N CA -1.755 51.299 53.050 0.007 0.000 0.755 34 N CB 1.626 40.110 38.487 -0.005 0.000 1.268 34 N HN -0.032 nan 8.380 nan 0.000 0.522 35 P HA -0.017 nan 4.420 nan 0.000 0.218 35 P C 1.338 178.670 177.300 0.054 0.000 1.148 35 P CA 1.096 64.218 63.100 0.037 0.000 0.822 35 P CB 0.218 31.936 31.700 0.030 0.000 0.784 36 G N -0.230 108.600 108.800 0.049 0.000 2.422 36 G HA2 -0.288 3.676 3.960 0.006 0.000 0.218 36 G HA3 -0.288 3.676 3.960 0.006 0.000 0.218 36 G C 1.657 176.622 174.900 0.108 0.000 1.146 36 G CA 0.622 45.764 45.100 0.069 0.000 0.769 36 G HN 0.317 nan 8.290 nan 0.000 0.547 37 Q N -0.030 119.817 119.800 0.078 0.000 2.123 37 Q HA 0.150 4.493 4.340 0.006 0.000 0.199 37 Q C 2.788 178.895 176.000 0.177 0.000 0.966 37 Q CA 1.157 57.023 55.803 0.105 0.000 0.845 37 Q CB -0.266 28.477 28.738 0.009 0.000 0.907 37 Q HN 0.384 nan 8.270 nan 0.000 0.439 38 A N 0.757 123.649 122.820 0.120 0.000 1.917 38 A HA -0.214 4.109 4.320 0.006 0.000 0.219 38 A C 1.964 179.634 177.584 0.142 0.000 1.182 38 A CA 1.470 53.577 52.037 0.117 0.000 0.633 38 A CB -0.670 18.375 19.000 0.076 0.000 0.819 38 A HN 0.501 nan 8.150 nan 0.000 0.448 39 I N -2.844 117.811 120.570 0.142 0.000 2.286 39 I HA -0.225 3.949 4.170 0.006 0.000 0.245 39 I C 2.318 178.536 176.117 0.169 0.000 1.104 39 I CA 1.265 62.644 61.300 0.130 0.000 1.397 39 I CB -0.207 37.857 38.000 0.106 0.000 1.072 39 I HN 0.714 nan 8.210 nan 0.000 0.417 40 W N 1.013 122.345 121.300 0.053 0.000 2.338 40 W HA -0.278 4.385 4.660 0.004 0.000 0.304 40 W C 2.259 178.846 176.519 0.113 0.000 1.212 40 W CA 1.354 58.741 57.345 0.070 0.000 1.264 40 W CB -0.177 29.306 29.460 0.038 0.000 1.142 40 W HN 0.084 nan 8.180 nan 0.000 0.512 41 L N 1.178 122.620 121.223 0.366 0.000 2.046 41 L HA 0.070 4.413 4.340 0.006 0.000 0.208 41 L C 2.441 179.395 176.870 0.141 0.000 1.077 41 L CA 2.647 57.644 54.840 0.262 0.000 0.747 41 L CB -1.538 40.691 42.059 0.284 0.000 0.896 41 L HN 0.100 nan 8.230 nan 0.000 0.432 42 G N -1.210 107.657 108.800 0.111 0.000 2.459 42 G HA2 -0.340 3.624 3.960 0.006 0.000 0.217 42 G HA3 -0.340 3.624 3.960 0.006 0.000 0.217 42 G C 1.447 176.364 174.900 0.029 0.000 1.183 42 G CA 1.449 46.598 45.100 0.081 0.000 0.776 42 G HN 0.532 nan 8.290 nan 0.000 0.552 43 E N 0.461 120.641 120.200 -0.034 0.000 2.049 43 E HA -0.203 4.151 4.350 0.006 0.000 0.198 43 E C 2.129 178.627 176.600 -0.171 0.000 1.007 43 E CA 1.430 57.763 56.400 -0.112 0.000 0.809 43 E CB -0.851 28.755 29.700 -0.157 0.000 0.749 43 E HN 0.474 nan 8.360 nan 0.000 0.450 44 F N 1.697 121.392 119.950 -0.425 0.000 2.120 44 F HA -0.190 4.340 4.527 0.005 0.000 0.300 44 F C 2.695 178.448 175.800 -0.077 0.000 1.095 44 F CA 2.314 60.064 58.000 -0.415 0.000 1.249 44 F CB -0.107 38.388 39.000 -0.842 0.000 0.995 44 F HN 0.195 nan 8.300 nan 0.000 0.480 45 S N -0.438 115.395 115.700 0.221 0.000 2.406 45 S HA -0.171 4.303 4.470 0.006 0.000 0.228 45 S C 1.806 176.475 174.600 0.115 0.000 1.020 45 S CA 1.143 59.545 58.200 0.337 0.000 0.965 45 S CB -0.256 63.152 63.200 0.347 0.000 0.798 45 S HN 0.220 nan 8.310 nan 0.000 0.488 46 K N 2.121 122.526 120.400 0.008 0.000 2.057 46 K HA -0.033 4.291 4.320 0.006 0.000 0.207 46 K C 2.397 178.921 176.600 -0.127 0.000 1.049 46 K CA 1.648 57.906 56.287 -0.048 0.000 0.931 46 K CB -0.486 31.980 32.500 -0.057 0.000 0.714 46 K HN 0.266 nan 8.250 nan 0.000 0.440 47 R N 0.316 120.672 120.500 -0.240 0.000 2.153 47 R HA 0.028 4.372 4.340 0.006 0.000 0.218 47 R C 0.358 176.277 176.300 -0.634 0.000 1.072 47 R CA 1.378 57.222 56.100 -0.426 0.000 0.990 47 R CB -0.936 29.049 30.300 -0.526 0.000 0.889 47 R HN 0.376 nan 8.270 nan 0.000 0.452 48 H N 0.810 119.689 119.070 -0.320 0.000 2.708 48 H HA 0.285 4.845 4.556 0.007 0.000 0.320 48 H C -2.636 172.751 175.328 0.099 0.000 0.991 48 H CA -2.557 53.379 56.048 -0.186 0.000 1.243 48 H CB 2.070 31.559 29.762 -0.455 0.000 1.446 48 H HN 0.176 nan 8.280 nan 0.000 0.502 49 P HA -0.024 nan 4.420 nan 0.000 0.270 49 P C 1.145 178.526 177.300 0.135 0.000 1.242 49 P CA -0.201 62.962 63.100 0.105 0.000 0.768 49 P CB 0.967 32.691 31.700 0.040 0.000 0.820 50 I N 4.169 124.753 120.570 0.023 0.000 2.423 50 I HA -0.293 3.881 4.170 0.006 0.000 0.254 50 I C 1.987 178.056 176.117 -0.080 0.000 1.151 50 I CA 1.750 62.934 61.300 -0.193 0.000 1.421 50 I CB -0.437 37.387 38.000 -0.293 0.000 1.079 50 I HN 0.233 nan 8.210 nan 0.000 0.431 51 Q N 0.328 120.112 119.800 -0.026 0.000 2.152 51 Q HA -0.196 4.148 4.340 0.006 0.000 0.206 51 Q C 1.086 177.105 176.000 0.031 0.000 0.985 51 Q CA 1.352 57.158 55.803 0.004 0.000 0.863 51 Q CB -0.300 28.439 28.738 0.001 0.000 0.904 51 Q HN 0.371 nan 8.270 nan 0.000 0.422 52 E N -0.079 120.154 120.200 0.055 0.000 2.110 52 E HA 0.052 4.405 4.350 0.006 0.000 0.300 52 E C 0.518 177.189 176.600 0.118 0.000 1.278 52 E CA 0.035 56.485 56.400 0.084 0.000 1.365 52 E CB -0.212 29.549 29.700 0.102 0.000 1.283 52 E HN 0.330 nan 8.360 nan 0.000 0.490 53 S N 0.908 116.655 115.700 0.079 0.000 2.382 53 S HA -0.190 4.283 4.470 0.006 0.000 0.228 53 S C 1.369 176.060 174.600 0.152 0.000 1.027 53 S CA 1.035 59.284 58.200 0.082 0.000 0.991 53 S CB 0.016 63.233 63.200 0.027 0.000 0.823 53 S HN 0.304 nan 8.310 nan 0.000 0.469 54 D N 1.496 121.966 120.400 0.117 0.000 2.117 54 D HA -0.019 4.624 4.640 0.006 0.000 0.197 54 D C 1.921 178.300 176.300 0.131 0.000 0.987 54 D CA 0.945 55.011 54.000 0.111 0.000 0.829 54 D CB -0.524 40.323 40.800 0.078 0.000 0.961 54 D HN 0.361 nan 8.370 nan 0.000 0.460 55 L N 0.081 121.387 121.223 0.138 0.000 2.046 55 L HA -0.171 4.173 4.340 0.006 0.000 0.208 55 L C 2.270 179.246 176.870 0.178 0.000 1.077 55 L CA 1.449 56.372 54.840 0.138 0.000 0.747 55 L CB -0.852 41.285 42.059 0.130 0.000 0.896 55 L HN 0.039 nan 8.230 nan 0.000 0.432 56 Y N -0.373 119.987 120.300 0.100 0.000 2.081 56 Y HA -0.318 4.236 4.550 0.005 0.000 0.280 56 Y C 2.246 178.232 175.900 0.143 0.000 1.163 56 Y CA 2.304 60.492 58.100 0.147 0.000 1.135 56 Y CB -0.230 38.337 38.460 0.178 0.000 0.970 56 Y HN 0.190 nan 8.280 nan 0.000 0.498 57 L N -0.246 121.166 121.223 0.314 0.000 2.056 57 L HA -0.183 4.160 4.340 0.006 0.000 0.207 57 L C 2.510 179.417 176.870 0.061 0.000 1.078 57 L CA 1.271 56.212 54.840 0.169 0.000 0.749 57 L CB -0.574 41.581 42.059 0.161 0.000 0.901 57 L HN 0.224 nan 8.230 nan 0.000 0.433 58 E N 0.357 120.600 120.200 0.072 0.000 2.077 58 E HA -0.201 4.153 4.350 0.006 0.000 0.193 58 E C 2.295 178.911 176.600 0.027 0.000 0.989 58 E CA 1.405 57.832 56.400 0.045 0.000 0.800 58 E CB -0.218 29.514 29.700 0.053 0.000 0.746 58 E HN 0.468 nan 8.360 nan 0.000 0.452 59 A N 1.277 124.105 122.820 0.014 0.000 1.877 59 A HA -0.148 4.176 4.320 0.006 0.000 0.216 59 A C 2.242 179.850 177.584 0.040 0.000 1.186 59 A CA 1.691 53.724 52.037 -0.006 0.000 0.620 59 A CB -0.546 18.310 19.000 -0.240 0.000 0.822 59 A HN 0.238 nan 8.150 nan 0.000 0.443 60 M N -0.033 119.531 119.600 -0.059 0.000 2.213 60 M HA -0.143 4.340 4.480 0.006 0.000 0.263 60 M C 2.194 178.421 176.300 -0.122 0.000 1.062 60 M CA 2.102 57.218 55.300 -0.306 0.000 1.105 60 M CB -0.286 31.956 32.600 -0.596 0.000 1.385 60 M HN 0.673 nan 8.290 nan 0.000 0.417 61 M N -1.195 118.366 119.600 -0.065 0.000 2.549 61 M HA -0.089 4.395 4.480 0.006 0.000 0.260 61 M C 0.903 177.189 176.300 -0.023 0.000 1.076 61 M CA 1.065 56.339 55.300 -0.045 0.000 1.090 61 M CB -0.463 32.123 32.600 -0.023 0.000 1.418 61 M HN 0.175 nan 8.290 nan 0.000 0.486 62 L N 1.044 122.271 121.223 0.007 0.000 2.291 62 L HA 0.044 4.388 4.340 0.006 0.000 0.214 62 L C 1.966 178.854 176.870 0.030 0.000 1.120 62 L CA 1.603 56.459 54.840 0.028 0.000 0.799 62 L CB -0.780 41.313 42.059 0.056 0.000 0.925 62 L HN 0.457 nan 8.230 nan 0.000 0.446 63 E N -2.105 118.113 120.200 0.031 0.000 2.391 63 E HA 0.134 4.487 4.350 0.006 0.000 0.206 63 E C 0.173 176.676 176.600 -0.161 0.000 0.851 63 E CA 0.002 56.418 56.400 0.027 0.000 1.059 63 E CB 0.656 30.519 29.700 0.272 0.000 1.065 63 E HN 0.104 nan 8.360 nan 0.000 0.512 64 N N 0.674 119.255 118.700 -0.199 0.000 2.839 64 N HA 0.100 4.844 4.740 0.006 0.000 0.230 64 N C -0.273 175.117 175.510 -0.199 0.000 1.388 64 N CA 0.080 52.943 53.050 -0.311 0.000 0.747 64 N CB 0.747 38.856 38.487 -0.630 0.000 1.411 64 N HN -0.119 nan 8.380 nan 0.000 0.556 65 K N 0.621 120.937 120.400 -0.141 0.000 2.057 65 K HA -0.002 4.322 4.320 0.006 0.000 0.206 65 K C 1.166 177.713 176.600 -0.088 0.000 1.050 65 K CA 1.136 57.367 56.287 -0.093 0.000 0.935 65 K CB 0.369 32.827 32.500 -0.070 0.000 0.715 65 K HN 0.470 nan 8.250 nan 0.000 0.439 66 E N 0.820 120.959 120.200 -0.102 0.000 2.085 66 E HA -0.188 4.166 4.350 0.006 0.000 0.194 66 E C 2.027 178.580 176.600 -0.079 0.000 0.994 66 E CA 0.855 57.204 56.400 -0.084 0.000 0.801 66 E CB -0.017 29.628 29.700 -0.093 0.000 0.743 66 E HN 0.243 nan 8.360 nan 0.000 0.453 67 L N 0.559 121.718 121.223 -0.107 0.000 2.093 67 L HA -0.157 4.187 4.340 0.006 0.000 0.208 67 L C 2.378 179.221 176.870 -0.044 0.000 1.085 67 L CA 0.674 55.467 54.840 -0.078 0.000 0.755 67 L CB -0.091 41.905 42.059 -0.105 0.000 0.904 67 L HN 0.070 nan 8.230 nan 0.000 0.435 68 V N 0.396 120.275 119.914 -0.058 0.000 2.255 68 V HA -0.354 3.770 4.120 0.006 0.000 0.247 68 V C 2.445 178.535 176.094 -0.007 0.000 1.051 68 V CA 1.898 64.185 62.300 -0.023 0.000 1.018 68 V CB -0.490 31.314 31.823 -0.031 0.000 0.641 68 V HN 0.383 nan 8.190 nan 0.000 0.445 69 L N -0.309 120.902 121.223 -0.020 0.000 2.081 69 L HA -0.238 4.106 4.340 0.006 0.000 0.212 69 L C 2.737 179.601 176.870 -0.009 0.000 1.080 69 L CA 1.944 56.776 54.840 -0.013 0.000 0.754 69 L CB -0.626 41.421 42.059 -0.021 0.000 0.893 69 L HN 0.299 nan 8.230 nan 0.000 0.433 70 R N 0.894 121.386 120.500 -0.013 0.000 2.075 70 R HA -0.110 4.234 4.340 0.006 0.000 0.232 70 R C 2.044 178.344 176.300 0.001 0.000 1.126 70 R CA 1.527 57.622 56.100 -0.009 0.000 0.963 70 R CB -0.523 29.768 30.300 -0.014 0.000 0.858 70 R HN 0.270 nan 8.270 nan 0.000 0.435 71 I N 0.297 120.874 120.570 0.011 0.000 2.226 71 I HA -0.272 3.902 4.170 0.006 0.000 0.245 71 I C 1.999 178.126 176.117 0.017 0.000 1.100 71 I CA 1.141 62.455 61.300 0.023 0.000 1.374 71 I CB -0.266 37.771 38.000 0.062 0.000 1.057 71 I HN 0.141 nan 8.210 nan 0.000 0.413 72 L N -0.126 121.109 121.223 0.019 0.000 2.012 72 L HA -0.227 4.116 4.340 0.006 0.000 0.210 72 L C 2.643 179.519 176.870 0.010 0.000 1.073 72 L CA 1.710 56.561 54.840 0.018 0.000 0.748 72 L CB -1.244 40.825 42.059 0.017 0.000 0.891 72 L HN 0.249 nan 8.230 nan 0.000 0.431 73 T N -0.377 114.180 114.554 0.005 0.000 2.708 73 T HA -0.143 4.211 4.350 0.006 0.000 0.266 73 T C 2.037 176.737 174.700 0.000 0.000 1.037 73 T CA 1.409 63.510 62.100 0.002 0.000 1.146 73 T CB -0.244 68.623 68.868 -0.002 0.000 0.865 73 T HN 0.054 nan 8.240 nan 0.000 0.435 74 V N 2.804 122.716 119.914 -0.003 0.000 2.343 74 V HA -0.226 3.897 4.120 0.006 0.000 0.247 74 V C 2.704 178.792 176.094 -0.010 0.000 1.051 74 V CA 2.119 64.414 62.300 -0.009 0.000 1.036 74 V CB -0.765 31.048 31.823 -0.016 0.000 0.654 74 V HN 0.546 nan 8.190 nan 0.000 0.451 75 R N 0.839 121.334 120.500 -0.008 0.000 2.096 75 R HA -0.212 4.132 4.340 0.006 0.000 0.235 75 R C 2.143 178.446 176.300 0.006 0.000 1.127 75 R CA 2.108 58.203 56.100 -0.008 0.000 0.968 75 R CB -0.559 29.737 30.300 -0.006 0.000 0.861 75 R HN 0.637 nan 8.270 nan 0.000 0.440 76 E N 0.885 121.090 120.200 0.009 0.000 2.047 76 E HA -0.183 4.171 4.350 0.006 0.000 0.191 76 E C 1.410 178.018 176.600 0.013 0.000 0.987 76 E CA 1.331 57.739 56.400 0.013 0.000 0.799 76 E CB 0.022 29.729 29.700 0.012 0.000 0.752 76 E HN 0.402 nan 8.360 nan 0.000 0.449 77 N N 0.831 119.537 118.700 0.009 0.000 2.104 77 N HA -0.185 4.559 4.740 0.006 0.000 0.190 77 N C 1.859 177.379 175.510 0.017 0.000 1.024 77 N CA 0.788 53.844 53.050 0.010 0.000 0.853 77 N CB -0.515 37.976 38.487 0.006 0.000 1.008 77 N HN 0.165 nan 8.380 nan 0.000 0.424 78 L N 1.264 122.495 121.223 0.013 0.000 2.012 78 L HA -0.077 4.267 4.340 0.006 0.000 0.210 78 L C 2.188 179.082 176.870 0.040 0.000 1.073 78 L CA 1.605 56.457 54.840 0.020 0.000 0.748 78 L CB -1.133 40.924 42.059 -0.004 0.000 0.891 78 L HN 0.164 nan 8.230 nan 0.000 0.431 79 A N -1.003 121.839 122.820 0.036 0.000 1.917 79 A HA -0.280 4.044 4.320 0.006 0.000 0.219 79 A C 2.157 179.766 177.584 0.043 0.000 1.182 79 A CA 1.977 54.042 52.037 0.047 0.000 0.633 79 A CB -0.698 18.326 19.000 0.040 0.000 0.819 79 A HN 0.598 nan 8.150 nan 0.000 0.448 80 E N -1.047 119.170 120.200 0.029 0.000 2.070 80 E HA -0.192 4.162 4.350 0.006 0.000 0.197 80 E C 2.133 178.743 176.600 0.016 0.000 1.004 80 E CA 1.128 57.538 56.400 0.017 0.000 0.805 80 E CB -0.378 29.328 29.700 0.010 0.000 0.744 80 E HN 0.634 nan 8.360 nan 0.000 0.451 81 G N 0.318 109.144 108.800 0.043 0.000 2.396 81 G HA2 -0.152 3.812 3.960 0.006 0.000 0.214 81 G HA3 -0.152 3.812 3.960 0.006 0.000 0.214 81 G C 1.722 176.713 174.900 0.153 0.000 1.166 81 G CA 0.397 45.542 45.100 0.075 0.000 0.793 81 G HN 0.108 nan 8.290 nan 0.000 0.533 82 V N 1.114 121.125 119.914 0.161 0.000 2.343 82 V HA -0.097 4.027 4.120 0.006 0.000 0.247 82 V C 2.828 179.034 176.094 0.186 0.000 1.051 82 V CA 1.317 63.749 62.300 0.219 0.000 1.036 82 V CB -0.392 31.521 31.823 0.150 0.000 0.654 82 V HN 0.317 nan 8.190 nan 0.000 0.451 83 L N -0.373 120.908 121.223 0.096 0.000 2.362 83 L HA -0.082 4.261 4.340 0.006 0.000 0.219 83 L C 2.549 179.427 176.870 0.013 0.000 1.134 83 L CA 0.831 55.707 54.840 0.060 0.000 0.807 83 L CB -0.509 41.573 42.059 0.038 0.000 0.927 83 L HN 0.307 nan 8.230 nan 0.000 0.447 84 E N -0.054 120.112 120.200 -0.057 0.000 2.106 84 E HA -0.134 4.220 4.350 0.006 0.000 0.192 84 E C 2.091 178.546 176.600 -0.241 0.000 0.984 84 E CA 1.365 57.640 56.400 -0.207 0.000 0.806 84 E CB -0.120 29.358 29.700 -0.370 0.000 0.750 84 E HN 0.495 nan 8.360 nan 0.000 0.458 85 F N 0.409 120.366 119.950 0.013 0.000 2.416 85 F HA 0.044 4.575 4.527 0.006 0.000 0.296 85 F C 2.333 178.140 175.800 0.010 0.000 1.099 85 F CA 0.100 58.107 58.000 0.012 0.000 1.427 85 F CB -0.153 38.855 39.000 0.014 0.000 1.079 85 F HN -0.058 nan 8.300 nan 0.000 0.536 86 L N 0.523 121.858 121.223 0.188 0.000 1.990 86 L HA -0.194 4.149 4.340 0.006 0.000 0.213 86 L C -0.286 176.626 176.870 0.071 0.000 1.072 86 L CA 1.993 56.902 54.840 0.115 0.000 0.755 86 L CB -1.683 40.426 42.059 0.084 0.000 0.889 86 L HN 0.063 nan 8.230 nan 0.000 0.432 87 P HA -0.205 nan 4.420 nan 0.000 0.214 87 P C 1.231 178.551 177.300 0.033 0.000 1.163 87 P CA 1.547 64.665 63.100 0.030 0.000 0.889 87 P CB 0.017 31.729 31.700 0.020 0.000 0.790 88 E N -1.388 118.840 120.200 0.047 0.000 2.107 88 E HA -0.088 4.266 4.350 0.006 0.000 0.191 88 E C 2.068 178.697 176.600 0.048 0.000 0.982 88 E CA 0.957 57.384 56.400 0.045 0.000 0.809 88 E CB -0.403 29.330 29.700 0.055 0.000 0.756 88 E HN 0.239 nan 8.360 nan 0.000 0.459 89 M N 0.274 119.913 119.600 0.066 0.000 2.086 89 M HA -0.168 4.316 4.480 0.006 0.000 0.261 89 M C 2.415 178.731 176.300 0.025 0.000 1.067 89 M CA 1.238 56.568 55.300 0.049 0.000 1.116 89 M CB -0.160 32.476 32.600 0.060 0.000 1.348 89 M HN 0.018 nan 8.290 nan 0.000 0.407 90 V N 0.294 120.221 119.914 0.022 0.000 2.358 90 V HA -0.235 3.889 4.120 0.006 0.000 0.246 90 V C 2.362 178.456 176.094 0.000 0.000 1.047 90 V CA 1.164 63.466 62.300 0.004 0.000 1.035 90 V CB -0.630 31.191 31.823 -0.003 0.000 0.658 90 V HN 0.385 nan 8.190 nan 0.000 0.452 91 L N 1.078 122.304 121.223 0.005 0.000 2.012 91 L HA -0.144 4.200 4.340 0.006 0.000 0.210 91 L C 2.794 179.667 176.870 0.004 0.000 1.073 91 L CA 2.760 57.601 54.840 0.002 0.000 0.748 91 L CB -1.323 40.740 42.059 0.006 0.000 0.891 91 L HN 0.622 nan 8.230 nan 0.000 0.431 92 S N -1.603 114.103 115.700 0.009 0.000 2.383 92 S HA -0.224 4.250 4.470 0.006 0.000 0.227 92 S C 1.819 176.421 174.600 0.002 0.000 1.026 92 S CA 0.929 59.133 58.200 0.007 0.000 0.981 92 S CB -0.431 62.776 63.200 0.012 0.000 0.818 92 S HN 0.522 nan 8.310 nan 0.000 0.472 93 Q N 0.764 120.565 119.800 0.001 0.000 2.084 93 Q HA 0.081 4.425 4.340 0.006 0.000 0.202 93 Q C 2.225 178.224 176.000 -0.001 0.000 0.978 93 Q CA 1.611 57.412 55.803 -0.003 0.000 0.844 93 Q CB -0.415 28.321 28.738 -0.005 0.000 0.898 93 Q HN 0.602 nan 8.270 nan 0.000 0.426 94 I N 0.639 121.209 120.570 0.000 0.000 2.286 94 I HA -0.290 3.883 4.170 0.006 0.000 0.248 94 I C 2.105 178.228 176.117 0.010 0.000 1.115 94 I CA 1.166 62.469 61.300 0.005 0.000 1.392 94 I CB -0.149 37.848 38.000 -0.006 0.000 1.065 94 I HN 0.146 nan 8.210 nan 0.000 0.418 95 K N 0.281 120.683 120.400 0.003 0.000 2.026 95 K HA -0.261 4.062 4.320 0.006 0.000 0.208 95 K C 2.166 178.765 176.600 -0.002 0.000 1.048 95 K CA 1.527 57.816 56.287 0.003 0.000 0.929 95 K CB -0.211 32.290 32.500 0.002 0.000 0.713 95 K HN 0.309 nan 8.250 nan 0.000 0.439 96 Q N 0.529 120.324 119.800 -0.008 0.000 2.050 96 Q HA -0.175 4.169 4.340 0.006 0.000 0.202 96 Q C 2.229 178.206 176.000 -0.040 0.000 0.980 96 Q CA 1.788 57.577 55.803 -0.022 0.000 0.840 96 Q CB -0.062 28.662 28.738 -0.024 0.000 0.898 96 Q HN 0.153 nan 8.270 nan 0.000 0.424 97 S N 0.157 115.843 115.700 -0.024 0.000 2.353 97 S HA -0.184 4.289 4.470 0.006 0.000 0.222 97 S C 1.634 176.244 174.600 0.018 0.000 1.035 97 S CA 1.537 59.721 58.200 -0.026 0.000 1.025 97 S CB -0.349 62.890 63.200 0.065 0.000 0.902 97 S HN 0.484 nan 8.310 nan 0.000 0.440 98 N N 1.239 119.979 118.700 0.067 0.000 2.036 98 N HA -0.095 4.649 4.740 0.006 0.000 0.195 98 N C 1.889 177.422 175.510 0.037 0.000 1.037 98 N CA 1.500 54.597 53.050 0.078 0.000 0.855 98 N CB -1.409 37.103 38.487 0.042 0.000 1.033 98 N HN 0.520 nan 8.380 nan 0.000 0.423 99 G N 1.524 110.323 108.800 -0.002 0.000 2.476 99 G HA2 -0.300 3.664 3.960 0.006 0.000 0.218 99 G HA3 -0.300 3.664 3.960 0.006 0.000 0.218 99 G C 1.561 176.434 174.900 -0.045 0.000 1.164 99 G CA 0.984 46.073 45.100 -0.018 0.000 0.768 99 G HN 0.298 nan 8.290 nan 0.000 0.560 100 N N 0.399 119.034 118.700 -0.109 0.000 2.058 100 N HA -0.084 4.660 4.740 0.006 0.000 0.191 100 N C 1.943 177.345 175.510 -0.179 0.000 1.037 100 N CA 1.228 54.169 53.050 -0.182 0.000 0.848 100 N CB -0.676 37.636 38.487 -0.292 0.000 1.021 100 N HN 0.395 nan 8.380 nan 0.000 0.422 101 H N 0.727 119.792 119.070 -0.009 0.000 2.387 101 H HA -0.025 4.535 4.556 0.006 0.000 0.299 101 H C 2.190 177.514 175.328 -0.007 0.000 1.090 101 H CA 0.953 56.996 56.048 -0.009 0.000 1.332 101 H CB -0.023 29.733 29.762 -0.010 0.000 1.386 101 H HN 0.295 nan 8.280 nan 0.000 0.516 102 R N 1.392 121.946 120.500 0.091 0.000 2.080 102 R HA -0.133 4.211 4.340 0.006 0.000 0.236 102 R C 2.348 178.665 176.300 0.028 0.000 1.137 102 R CA 1.380 57.509 56.100 0.048 0.000 0.943 102 R CB -0.018 30.300 30.300 0.029 0.000 0.846 102 R HN 0.229 nan 8.270 nan 0.000 0.431 103 R N -0.131 120.375 120.500 0.011 0.000 2.083 103 R HA -0.120 4.223 4.340 0.006 0.000 0.237 103 R C 2.619 178.924 176.300 0.008 0.000 1.137 103 R CA 1.732 57.833 56.100 0.002 0.000 0.951 103 R CB -0.498 29.794 30.300 -0.014 0.000 0.851 103 R HN 0.248 nan 8.270 nan 0.000 0.434 104 S N 0.832 116.540 115.700 0.015 0.000 2.359 104 S HA -0.111 4.362 4.470 0.006 0.000 0.224 104 S C 1.916 176.536 174.600 0.032 0.000 1.035 104 S CA 1.088 59.304 58.200 0.027 0.000 1.018 104 S CB -0.112 63.120 63.200 0.054 0.000 0.876 104 S HN 0.260 nan 8.310 nan 0.000 0.448 105 L N 0.486 121.733 121.223 0.041 0.000 2.109 105 L HA 0.055 4.399 4.340 0.006 0.000 0.207 105 L C 2.177 179.058 176.870 0.019 0.000 1.086 105 L CA 0.896 55.754 54.840 0.030 0.000 0.760 105 L CB -0.227 41.852 42.059 0.033 0.000 0.910 105 L HN 0.370 nan 8.230 nan 0.000 0.437 106 L N -1.003 120.230 121.223 0.017 0.000 2.313 106 L HA -0.128 4.216 4.340 0.006 0.000 0.214 106 L C 1.963 178.838 176.870 0.008 0.000 1.119 106 L CA 0.820 55.667 54.840 0.011 0.000 0.809 106 L CB -0.180 41.885 42.059 0.009 0.000 0.933 106 L HN 0.244 nan 8.230 nan 0.000 0.449 107 E N 0.216 120.421 120.200 0.008 0.000 2.478 107 E HA -0.014 4.340 4.350 0.006 0.000 0.194 107 E C 0.459 177.062 176.600 0.005 0.000 1.045 107 E CA -0.158 56.246 56.400 0.005 0.000 0.868 107 E CB 0.357 30.059 29.700 0.004 0.000 0.885 107 E HN 0.468 nan 8.360 nan 0.000 0.505 108 R N 0.302 120.806 120.500 0.007 0.000 2.643 108 R HA 0.392 4.736 4.340 0.006 0.000 0.272 108 R C 0.160 176.463 176.300 0.005 0.000 0.995 108 R CA -0.769 55.335 56.100 0.006 0.000 1.032 108 R CB 1.151 31.456 30.300 0.008 0.000 1.126 108 R HN -0.078 nan 8.270 nan 0.000 0.505 109 L N 0.000 121.225 121.223 0.004 0.000 2.949 109 L HA 0.000 4.344 4.340 0.006 0.000 0.249 109 L CA 0.000 54.842 54.840 0.003 0.000 0.813 109 L CB 0.000 42.060 42.059 0.002 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502