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 2djw_1_G DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYPR 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 I N 3.090 123.644 120.570 -0.027 0.000 2.336 2 I HA 0.502 4.673 4.170 0.001 0.000 0.292 2 I C -0.101 175.983 176.117 -0.053 0.000 0.991 2 I CA -0.338 60.947 61.300 -0.024 0.000 1.227 2 I CB 2.038 40.034 38.000 -0.007 0.000 1.366 2 I HN 0.601 nan 8.210 nan 0.000 0.466 3 T N 5.321 119.831 114.554 -0.073 0.000 2.907 3 T HA 0.774 5.125 4.350 0.001 0.000 0.284 3 T C -0.207 174.393 174.700 -0.167 0.000 1.004 3 T CA -0.541 61.463 62.100 -0.159 0.000 1.063 3 T CB 1.560 70.311 68.868 -0.195 0.000 0.992 3 T HN 0.700 nan 8.240 nan 0.000 0.483 4 A N 1.983 124.640 122.820 -0.272 0.000 2.539 4 A HA 0.817 5.137 4.320 0.001 0.000 0.296 4 A C -1.661 175.679 177.584 -0.406 0.000 1.073 4 A CA -0.832 51.087 52.037 -0.196 0.000 0.700 4 A CB 1.135 20.097 19.000 -0.063 0.000 1.296 4 A HN 0.715 nan 8.150 nan 0.000 0.405 5 F N 1.132 121.077 119.950 -0.008 0.000 2.427 5 F HA 0.505 5.034 4.527 0.002 0.000 0.348 5 F C -0.028 175.745 175.800 -0.044 0.000 1.125 5 F CA -0.676 57.314 58.000 -0.018 0.000 0.989 5 F CB 2.111 41.099 39.000 -0.020 0.000 1.165 5 F HN 0.245 nan 8.300 nan 0.000 0.442 6 V N 5.205 125.162 119.914 0.072 0.000 2.370 6 V HA 0.333 4.454 4.120 0.001 0.000 0.279 6 V C -0.337 175.731 176.094 -0.043 0.000 1.029 6 V CA -0.656 61.645 62.300 0.001 0.000 0.870 6 V CB 1.151 32.967 31.823 -0.011 0.000 0.984 6 V HN 0.388 nan 8.190 nan 0.000 0.451 7 L N 6.765 127.879 121.223 -0.182 0.000 2.275 7 L HA 0.591 4.932 4.340 0.001 0.000 0.288 7 L C -0.227 176.444 176.870 -0.331 0.000 1.046 7 L CA -0.108 54.495 54.840 -0.394 0.000 0.805 7 L CB 1.113 42.632 42.059 -0.901 0.000 1.193 7 L HN 0.489 nan 8.230 nan 0.000 0.426 8 I N 3.576 124.125 120.570 -0.035 0.000 2.447 8 I HA 0.450 4.621 4.170 0.001 0.000 0.287 8 I C -0.007 176.292 176.117 0.302 0.000 1.023 8 I CA -0.654 60.725 61.300 0.132 0.000 1.083 8 I CB 1.784 39.828 38.000 0.073 0.000 1.245 8 I HN 0.474 nan 8.210 nan 0.000 0.434 9 R N 8.012 128.712 120.500 0.334 0.000 2.239 9 R HA 0.495 4.836 4.340 0.001 0.000 0.332 9 R C -2.659 173.704 176.300 0.104 0.000 0.988 9 R CA -1.443 54.773 56.100 0.192 0.000 0.859 9 R CB 1.174 31.520 30.300 0.077 0.000 1.148 9 R HN 0.275 nan 8.270 nan 0.000 0.482 10 P HA 0.214 nan 4.420 nan 0.000 0.284 10 P C -1.196 176.124 177.300 0.033 0.000 1.287 10 P CA -0.801 62.330 63.100 0.051 0.000 0.824 10 P CB 0.884 32.612 31.700 0.047 0.000 1.180 11 R N -0.190 120.324 120.500 0.025 0.000 2.590 11 R HA 0.196 4.537 4.340 0.001 0.000 0.274 11 R C 1.818 178.128 176.300 0.017 0.000 1.061 11 R CA 0.531 56.641 56.100 0.016 0.000 1.081 11 R CB -0.220 30.088 30.300 0.013 0.000 0.984 11 R HN 0.670 nan 8.270 nan 0.000 0.448 12 G N 3.439 112.247 108.800 0.012 0.000 2.719 12 G HA2 -0.437 3.524 3.960 0.001 0.000 0.219 12 G HA3 -0.437 3.524 3.960 0.001 0.000 0.219 12 G C 0.856 175.765 174.900 0.014 0.000 1.234 12 G CA 1.429 46.536 45.100 0.012 0.000 0.788 12 G HN 0.877 nan 8.290 nan 0.000 0.619 13 N N -0.055 118.652 118.700 0.012 0.000 2.567 13 N HA 0.029 4.770 4.740 0.001 0.000 0.195 13 N C 1.545 177.062 175.510 0.012 0.000 1.242 13 N CA 0.403 53.460 53.050 0.011 0.000 0.884 13 N CB 0.107 38.599 38.487 0.009 0.000 1.007 13 N HN 0.250 nan 8.380 nan 0.000 0.450 14 R N -0.471 120.038 120.500 0.015 0.000 2.476 14 R HA 0.266 4.606 4.340 0.001 0.000 0.276 14 R C 1.180 177.491 176.300 0.019 0.000 0.941 14 R CA -0.009 56.100 56.100 0.016 0.000 1.088 14 R CB -0.092 30.218 30.300 0.017 0.000 1.216 14 R HN 0.156 nan 8.270 nan 0.000 0.533 15 V N 1.476 121.404 119.914 0.023 0.000 2.233 15 V HA -0.294 3.827 4.120 0.001 0.000 0.247 15 V C 2.599 178.707 176.094 0.023 0.000 1.050 15 V CA 1.914 64.231 62.300 0.028 0.000 1.010 15 V CB -0.420 31.422 31.823 0.032 0.000 0.637 15 V HN 0.311 nan 8.190 nan 0.000 0.444 16 Q N -0.534 119.277 119.800 0.019 0.000 2.030 16 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 16 Q C 2.402 178.407 176.000 0.009 0.000 0.986 16 Q CA 2.222 58.033 55.803 0.014 0.000 0.843 16 Q CB -0.383 28.362 28.738 0.012 0.000 0.904 16 Q HN 0.647 nan 8.270 nan 0.000 0.420 17 A N 0.736 123.561 122.820 0.008 0.000 1.892 17 A HA -0.203 4.118 4.320 0.001 0.000 0.218 17 A C 2.115 179.702 177.584 0.004 0.000 1.188 17 A CA 1.447 53.487 52.037 0.005 0.000 0.631 17 A CB -0.832 18.172 19.000 0.006 0.000 0.822 17 A HN 0.401 nan 8.150 nan 0.000 0.447 18 L N -0.835 120.393 121.223 0.009 0.000 2.093 18 L HA -0.083 4.258 4.340 0.001 0.000 0.208 18 L C 2.825 179.698 176.870 0.005 0.000 1.085 18 L CA 0.915 55.761 54.840 0.010 0.000 0.755 18 L CB -0.701 41.369 42.059 0.019 0.000 0.904 18 L HN 0.499 nan 8.230 nan 0.000 0.435 19 G N -0.225 108.578 108.800 0.005 0.000 2.421 19 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 19 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 19 G C 1.408 176.295 174.900 -0.022 0.000 1.171 19 G CA 0.643 45.739 45.100 -0.006 0.000 0.775 19 G HN 0.419 nan 8.290 nan 0.000 0.543 20 E N 0.635 120.825 120.200 -0.016 0.000 2.077 20 E HA -0.026 4.325 4.350 0.001 0.000 0.193 20 E C 2.917 179.506 176.600 -0.019 0.000 0.989 20 E CA 0.766 57.154 56.400 -0.020 0.000 0.800 20 E CB -0.201 29.492 29.700 -0.012 0.000 0.746 20 E HN 0.413 nan 8.360 nan 0.000 0.452 21 A N 1.278 124.090 122.820 -0.013 0.000 1.877 21 A HA -0.172 4.148 4.320 0.001 0.000 0.216 21 A C 2.204 179.779 177.584 -0.016 0.000 1.186 21 A CA 1.200 53.230 52.037 -0.011 0.000 0.620 21 A CB -0.604 18.393 19.000 -0.005 0.000 0.822 21 A HN 0.139 nan 8.150 nan 0.000 0.443 22 I N -0.140 120.420 120.570 -0.017 0.000 2.394 22 I HA -0.225 3.946 4.170 0.001 0.000 0.251 22 I C 2.859 178.954 176.117 -0.036 0.000 1.136 22 I CA 0.823 62.110 61.300 -0.022 0.000 1.425 22 I CB -0.267 37.724 38.000 -0.016 0.000 1.079 22 I HN 0.340 nan 8.210 nan 0.000 0.425 23 A N 0.539 123.331 122.820 -0.046 0.000 1.978 23 A HA -0.191 4.129 4.320 0.001 0.000 0.220 23 A C 2.140 179.696 177.584 -0.046 0.000 1.170 23 A CA 1.538 53.539 52.037 -0.059 0.000 0.636 23 A CB -0.340 18.619 19.000 -0.068 0.000 0.810 23 A HN 0.341 nan 8.150 nan 0.000 0.448 24 E N -0.047 120.133 120.200 -0.034 0.000 2.358 24 E HA 0.057 4.408 4.350 0.001 0.000 0.195 24 E C 0.365 176.950 176.600 -0.025 0.000 1.010 24 E CA -0.020 56.364 56.400 -0.027 0.000 0.856 24 E CB -0.384 29.304 29.700 -0.021 0.000 0.795 24 E HN 0.634 nan 8.360 nan 0.000 0.504 25 L N 2.439 123.646 121.223 -0.026 0.000 2.499 25 L HA -0.012 4.329 4.340 0.001 0.000 0.273 25 L C -1.167 175.687 176.870 -0.027 0.000 1.195 25 L CA -1.133 53.693 54.840 -0.024 0.000 0.882 25 L CB -0.176 41.869 42.059 -0.023 0.000 1.133 25 L HN -0.139 nan 8.230 nan 0.000 0.483 26 P HA -0.233 nan 4.420 nan 0.000 0.214 26 P C 1.050 178.332 177.300 -0.030 0.000 1.172 26 P CA 1.384 64.470 63.100 -0.024 0.000 0.925 26 P CB 0.162 31.850 31.700 -0.020 0.000 0.793 27 Q N -1.222 118.559 119.800 -0.031 0.000 2.515 27 Q HA 0.012 4.353 4.340 0.001 0.000 0.212 27 Q C 0.050 176.021 176.000 -0.048 0.000 0.970 27 Q CA 0.380 56.161 55.803 -0.038 0.000 0.941 27 Q CB -0.468 28.248 28.738 -0.036 0.000 0.998 27 Q HN 0.096 nan 8.270 nan 0.000 0.518 28 V N 1.263 121.149 119.914 -0.047 0.000 2.338 28 V HA 0.183 4.304 4.120 0.001 0.000 0.255 28 V C 0.966 177.024 176.094 -0.060 0.000 1.082 28 V CA 0.172 62.439 62.300 -0.056 0.000 0.951 28 V CB 0.281 32.073 31.823 -0.052 0.000 1.102 28 V HN 0.265 nan 8.190 nan 0.000 0.489 29 A N 4.551 127.334 122.820 -0.063 0.000 1.929 29 A HA 0.058 4.379 4.320 0.001 0.000 0.216 29 A C 0.822 178.367 177.584 -0.064 0.000 1.176 29 A CA 0.941 52.946 52.037 -0.054 0.000 0.628 29 A CB 0.084 19.056 19.000 -0.048 0.000 0.816 29 A HN 0.752 nan 8.150 nan 0.000 0.444 30 E N -2.056 118.096 120.200 -0.080 0.000 2.372 30 E HA 0.500 4.851 4.350 0.001 0.000 0.279 30 E C -1.740 174.736 176.600 -0.206 0.000 0.946 30 E CA -0.519 55.787 56.400 -0.158 0.000 0.769 30 E CB 2.436 32.124 29.700 -0.021 0.000 1.230 30 E HN 0.260 nan 8.360 nan 0.000 0.442 31 V N 2.128 121.781 119.914 -0.436 0.000 2.932 31 V HA 0.685 4.806 4.120 0.001 0.000 0.307 31 V C -2.183 173.577 176.094 -0.557 0.000 1.147 31 V CA -0.313 61.801 62.300 -0.311 0.000 0.951 31 V CB 1.397 33.139 31.823 -0.134 0.000 1.031 31 V HN 0.711 nan 8.190 nan 0.000 0.426 32 Y N 1.909 122.226 120.300 0.029 0.000 2.562 32 Y HA 0.652 5.203 4.550 0.001 0.000 0.345 32 Y C 0.367 176.287 175.900 0.034 0.000 1.045 32 Y CA -0.751 57.367 58.100 0.030 0.000 1.028 32 Y CB 2.487 40.968 38.460 0.035 0.000 1.297 32 Y HN 0.636 nan 8.280 nan 0.000 0.463 33 S N 1.980 117.799 115.700 0.197 0.000 2.523 33 S HA 0.606 5.077 4.470 0.001 0.000 0.275 33 S C -0.367 174.314 174.600 0.135 0.000 1.281 33 S CA -0.718 57.563 58.200 0.136 0.000 1.050 33 S CB 0.491 63.748 63.200 0.094 0.000 0.937 33 S HN 0.527 nan 8.310 nan 0.000 0.492 34 V N 0.399 120.377 119.914 0.108 0.000 3.074 34 V HA 0.820 4.941 4.120 0.001 0.000 0.314 34 V C 0.267 176.397 176.094 0.060 0.000 1.117 34 V CA -1.191 61.154 62.300 0.074 0.000 1.014 34 V CB 1.253 33.120 31.823 0.074 0.000 1.057 34 V HN 0.833 nan 8.190 nan 0.000 0.438 35 T N -0.335 114.241 114.554 0.037 0.000 2.813 35 T HA 0.726 5.077 4.350 0.001 0.000 0.297 35 T C 0.642 175.367 174.700 0.042 0.000 1.036 35 T CA 0.482 62.601 62.100 0.031 0.000 1.044 35 T CB 0.721 69.597 68.868 0.013 0.000 0.993 35 T HN 2.771 nan 8.240 nan 0.000 0.535 36 G N 1.452 110.273 108.800 0.034 0.000 2.422 36 G HA2 0.053 4.014 3.960 0.001 0.000 0.607 36 G HA3 0.053 4.014 3.960 0.001 0.000 0.607 36 G C -2.178 172.738 174.900 0.027 0.000 1.270 36 G CA -0.371 44.753 45.100 0.039 0.000 0.992 36 G HN 0.726 nan 8.290 nan 0.000 0.499 37 P HA 0.196 nan 4.420 nan 0.000 0.245 37 P C -0.235 176.929 177.300 -0.227 0.000 1.212 37 P CA 0.857 63.896 63.100 -0.102 0.000 0.774 37 P CB 0.057 31.681 31.700 -0.127 0.000 0.999 38 Y N -0.187 120.123 120.300 0.016 0.000 2.509 38 Y HA 0.230 4.781 4.550 0.000 0.000 0.341 38 Y C 1.059 176.976 175.900 0.028 0.000 1.038 38 Y CA -0.477 57.637 58.100 0.024 0.000 1.089 38 Y CB 1.663 40.141 38.460 0.030 0.000 1.241 38 Y HN -0.293 nan 8.280 nan 0.000 0.468 39 D N 0.385 120.911 120.400 0.210 0.000 2.380 39 D HA 0.206 4.846 4.640 0.001 0.000 0.212 39 D C -0.704 175.672 176.300 0.127 0.000 1.021 39 D CA 0.567 54.644 54.000 0.128 0.000 0.884 39 D CB 0.674 41.528 40.800 0.089 0.000 1.001 39 D HN 0.206 nan 8.370 nan 0.000 0.506 40 L N 0.605 121.912 121.223 0.140 0.000 2.370 40 L HA 0.637 4.977 4.340 0.001 0.000 0.266 40 L C -1.156 175.778 176.870 0.106 0.000 1.002 40 L CA -1.044 53.864 54.840 0.114 0.000 0.818 40 L CB 2.920 45.028 42.059 0.083 0.000 1.325 40 L HN -0.288 nan 8.230 nan 0.000 0.418 41 V N 1.361 121.350 119.914 0.125 0.000 2.577 41 V HA 0.703 4.824 4.120 0.001 0.000 0.303 41 V C -0.284 175.887 176.094 0.129 0.000 1.042 41 V CA -0.580 61.795 62.300 0.126 0.000 0.872 41 V CB 1.763 33.689 31.823 0.172 0.000 0.998 41 V HN 0.823 nan 8.190 nan 0.000 0.423 42 A N 4.796 127.661 122.820 0.075 0.000 2.288 42 A HA 0.844 5.164 4.320 0.001 0.000 0.320 42 A C -0.935 176.664 177.584 0.025 0.000 1.217 42 A CA -0.494 51.563 52.037 0.033 0.000 0.840 42 A CB 1.090 20.086 19.000 -0.007 0.000 1.179 42 A HN 0.859 nan 8.150 nan 0.000 0.504 43 L N 3.882 125.107 121.223 0.005 0.000 2.276 43 L HA 0.678 5.019 4.340 0.001 0.000 0.286 43 L C -0.746 176.041 176.870 -0.138 0.000 1.061 43 L CA 0.113 54.884 54.840 -0.115 0.000 0.807 43 L CB 1.357 43.392 42.059 -0.039 0.000 1.177 43 L HN 0.417 nan 8.230 nan 0.000 0.429 44 V N 5.431 125.223 119.914 -0.204 0.000 2.789 44 V HA 0.685 4.806 4.120 0.001 0.000 0.311 44 V C -0.572 175.433 176.094 -0.148 0.000 1.073 44 V CA -0.846 61.372 62.300 -0.138 0.000 0.921 44 V CB 2.034 33.795 31.823 -0.103 0.000 1.009 44 V HN 0.669 nan 8.190 nan 0.000 0.426 45 R N 4.618 125.058 120.500 -0.100 0.000 2.437 45 R HA 0.753 5.094 4.340 0.001 0.000 0.310 45 R C -1.445 174.820 176.300 -0.058 0.000 0.955 45 R CA -0.553 55.497 56.100 -0.083 0.000 0.851 45 R CB 1.958 32.217 30.300 -0.068 0.000 1.161 45 R HN 0.585 nan 8.270 nan 0.000 0.446 46 L N 1.939 123.132 121.223 -0.050 0.000 2.386 46 L HA 0.469 4.809 4.340 0.001 0.000 0.271 46 L C 1.331 178.185 176.870 -0.026 0.000 0.993 46 L CA -0.720 54.099 54.840 -0.035 0.000 0.819 46 L CB 2.491 44.531 42.059 -0.031 0.000 1.294 46 L HN 0.426 nan 8.230 nan 0.000 0.414 47 K N 0.385 120.772 120.400 -0.021 0.000 2.228 47 K HA 0.030 4.351 4.320 0.001 0.000 0.202 47 K C -0.314 176.279 176.600 -0.012 0.000 1.051 47 K CA 0.963 57.241 56.287 -0.016 0.000 0.960 47 K CB 0.284 32.775 32.500 -0.014 0.000 0.743 47 K HN 0.643 nan 8.250 nan 0.000 0.458 48 D N -1.982 118.412 120.400 -0.011 0.000 2.596 48 D HA 0.037 4.678 4.640 0.001 0.000 0.234 48 D C 0.755 177.052 176.300 -0.006 0.000 1.181 48 D CA -0.419 53.577 54.000 -0.007 0.000 0.856 48 D CB 2.075 42.872 40.800 -0.006 0.000 1.498 48 D HN -0.187 nan 8.370 nan 0.000 0.446 49 V N 0.448 120.361 119.914 -0.001 0.000 2.667 49 V HA -0.030 4.091 4.120 0.001 0.000 0.252 49 V C 1.817 177.911 176.094 -0.001 0.000 1.065 49 V CA 1.913 64.214 62.300 0.001 0.000 1.083 49 V CB -0.845 30.983 31.823 0.008 0.000 0.692 49 V HN 0.702 nan 8.190 nan 0.000 0.468 50 E N 1.851 122.049 120.200 -0.003 0.000 2.219 50 E HA -0.310 4.041 4.350 0.001 0.000 0.198 50 E C 1.953 178.550 176.600 -0.005 0.000 0.998 50 E CA 2.141 58.539 56.400 -0.003 0.000 0.818 50 E CB -0.822 28.876 29.700 -0.004 0.000 0.741 50 E HN 0.741 nan 8.360 nan 0.000 0.477 51 E N -0.246 119.950 120.200 -0.007 0.000 2.401 51 E HA -0.091 4.260 4.350 0.001 0.000 0.199 51 E C 1.602 178.196 176.600 -0.011 0.000 1.023 51 E CA 0.680 57.074 56.400 -0.010 0.000 0.859 51 E CB -0.155 29.537 29.700 -0.014 0.000 0.780 51 E HN 0.421 nan 8.360 nan 0.000 0.523 52 L N 0.155 121.373 121.223 -0.008 0.000 2.275 52 L HA -0.156 4.185 4.340 0.001 0.000 0.215 52 L C 1.968 178.836 176.870 -0.004 0.000 1.119 52 L CA 0.786 55.622 54.840 -0.006 0.000 0.790 52 L CB -0.188 41.870 42.059 -0.001 0.000 0.919 52 L HN 0.174 nan 8.230 nan 0.000 0.443 53 D N 0.252 120.650 120.400 -0.003 0.000 2.078 53 D HA -0.221 4.420 4.640 0.001 0.000 0.193 53 D C 1.750 178.048 176.300 -0.003 0.000 0.990 53 D CA 1.596 55.594 54.000 -0.002 0.000 0.827 53 D CB 0.150 40.949 40.800 -0.002 0.000 0.975 53 D HN 0.245 nan 8.370 nan 0.000 0.451 54 D N -0.086 120.311 120.400 -0.006 0.000 2.084 54 D HA -0.147 4.494 4.640 0.001 0.000 0.194 54 D C 2.185 178.480 176.300 -0.008 0.000 0.990 54 D CA 0.932 54.928 54.000 -0.007 0.000 0.826 54 D CB -0.509 40.285 40.800 -0.009 0.000 0.971 54 D HN 0.174 nan 8.370 nan 0.000 0.453 55 V N 0.818 120.726 119.914 -0.011 0.000 2.323 55 V HA -0.166 3.955 4.120 0.001 0.000 0.244 55 V C 2.289 178.378 176.094 -0.009 0.000 1.041 55 V CA 1.272 63.564 62.300 -0.014 0.000 1.025 55 V CB 0.093 31.904 31.823 -0.021 0.000 0.656 55 V HN -0.012 nan 8.190 nan 0.000 0.451 56 V N -0.495 119.415 119.914 -0.006 0.000 2.326 56 V HA -0.112 4.009 4.120 0.001 0.000 0.238 56 V C 2.568 178.664 176.094 0.003 0.000 1.038 56 V CA 2.207 64.506 62.300 -0.001 0.000 1.032 56 V CB -1.034 30.789 31.823 0.001 0.000 0.675 56 V HN 0.562 nan 8.190 nan 0.000 0.467 57 T N 0.154 114.710 114.554 0.003 0.000 2.652 57 T HA -0.248 4.103 4.350 0.001 0.000 0.267 57 T C 1.891 176.593 174.700 0.004 0.000 1.039 57 T CA 1.980 64.084 62.100 0.005 0.000 1.153 57 T CB -0.235 68.635 68.868 0.004 0.000 0.863 57 T HN 0.516 nan 8.240 nan 0.000 0.428 58 Q N 0.174 119.975 119.800 0.001 0.000 2.063 58 Q HA 0.156 4.496 4.340 0.001 0.000 0.194 58 Q C 2.891 178.891 176.000 -0.000 0.000 0.974 58 Q CA 0.942 56.745 55.803 0.000 0.000 0.827 58 Q CB -0.610 28.127 28.738 -0.001 0.000 0.902 58 Q HN 0.530 nan 8.270 nan 0.000 0.462 59 G N 1.212 110.010 108.800 -0.003 0.000 2.491 59 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 59 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 59 G C 1.387 176.286 174.900 -0.002 0.000 1.180 59 G CA 1.049 46.146 45.100 -0.005 0.000 0.774 59 G HN 0.197 nan 8.290 nan 0.000 0.562 60 I N -0.510 120.061 120.570 0.001 0.000 2.899 60 I HA 0.174 4.345 4.170 0.001 0.000 0.257 60 I C 2.375 178.498 176.117 0.011 0.000 1.115 60 I CA 0.097 61.400 61.300 0.005 0.000 1.451 60 I CB 0.007 38.010 38.000 0.005 0.000 1.251 60 I HN 0.033 nan 8.210 nan 0.000 0.456 61 L N 0.827 122.057 121.223 0.012 0.000 2.456 61 L HA -0.088 4.253 4.340 0.001 0.000 0.224 61 L C 2.175 179.053 176.870 0.013 0.000 1.148 61 L CA 0.921 55.770 54.840 0.016 0.000 0.825 61 L CB -0.375 41.694 42.059 0.016 0.000 0.937 61 L HN 0.326 nan 8.230 nan 0.000 0.450 62 S N -1.192 114.513 115.700 0.009 0.000 2.605 62 S HA 0.205 4.676 4.470 0.001 0.000 0.217 62 S C 0.528 175.132 174.600 0.007 0.000 0.958 62 S CA -0.413 57.791 58.200 0.008 0.000 0.919 62 S CB -0.179 63.024 63.200 0.005 0.000 0.780 62 S HN 0.192 nan 8.310 nan 0.000 0.507 63 L N 2.219 123.448 121.223 0.009 0.000 2.357 63 L HA 0.519 4.859 4.340 0.001 0.000 0.273 63 L C 0.253 177.130 176.870 0.012 0.000 1.080 63 L CA -0.789 54.057 54.840 0.009 0.000 0.803 63 L CB 1.150 43.215 42.059 0.009 0.000 1.174 63 L HN 0.287 nan 8.230 nan 0.000 0.443 64 E N 1.218 121.424 120.200 0.010 0.000 2.331 64 E HA 0.486 4.837 4.350 0.001 0.000 0.272 64 E C 0.709 177.317 176.600 0.014 0.000 1.036 64 E CA 0.228 56.634 56.400 0.011 0.000 0.864 64 E CB 1.406 31.111 29.700 0.009 0.000 1.035 64 E HN 0.699 nan 8.360 nan 0.000 0.408 65 G N 2.159 110.969 108.800 0.016 0.000 2.213 65 G HA2 -0.267 3.693 3.960 0.001 0.000 0.236 65 G HA3 -0.267 3.693 3.960 0.001 0.000 0.236 65 G C 0.156 175.071 174.900 0.025 0.000 0.991 65 G CA -0.047 45.063 45.100 0.018 0.000 0.629 65 G HN 1.384 nan 8.290 nan 0.000 0.517 66 V N -0.664 119.267 119.914 0.028 0.000 2.397 66 V HA 0.628 4.748 4.120 0.001 0.000 0.262 66 V C 1.115 177.234 176.094 0.041 0.000 1.047 66 V CA 0.553 62.876 62.300 0.039 0.000 1.003 66 V CB 0.880 32.726 31.823 0.038 0.000 1.037 66 V HN 0.418 nan 8.190 nan 0.000 0.480 67 E N 3.730 123.958 120.200 0.046 0.000 2.060 67 E HA 0.144 4.495 4.350 0.001 0.000 0.189 67 E C 0.310 176.943 176.600 0.055 0.000 0.974 67 E CA 0.511 56.934 56.400 0.040 0.000 0.808 67 E CB 0.288 30.004 29.700 0.026 0.000 0.768 67 E HN 0.655 nan 8.360 nan 0.000 0.453 68 R N 0.252 120.806 120.500 0.090 0.000 2.725 68 R HA 0.455 4.796 4.340 0.001 0.000 0.277 68 R C -0.752 175.665 176.300 0.194 0.000 0.987 68 R CA -0.327 55.853 56.100 0.133 0.000 0.901 68 R CB 2.060 32.442 30.300 0.137 0.000 1.207 68 R HN -0.083 nan 8.270 nan 0.000 0.463 69 T N 0.786 115.430 114.554 0.151 0.000 2.907 69 T HA 0.462 4.813 4.350 0.001 0.000 0.292 69 T C -1.417 173.316 174.700 0.056 0.000 1.043 69 T CA -0.544 61.609 62.100 0.090 0.000 1.003 69 T CB 1.932 70.827 68.868 0.045 0.000 1.084 69 T HN 0.608 nan 8.240 nan 0.000 0.483 70 E N 1.067 121.225 120.200 -0.070 0.000 2.307 70 E HA 0.457 4.808 4.350 0.001 0.000 0.280 70 E C -1.522 175.026 176.600 -0.087 0.000 0.900 70 E CA -0.512 55.842 56.400 -0.077 0.000 0.790 70 E CB 1.430 31.055 29.700 -0.125 0.000 1.261 70 E HN 0.453 nan 8.360 nan 0.000 0.405 71 T N 4.709 119.253 114.554 -0.017 0.000 2.758 71 T HA 0.406 4.757 4.350 0.001 0.000 0.285 71 T C -0.799 173.930 174.700 0.048 0.000 0.981 71 T CA -0.518 61.590 62.100 0.013 0.000 0.965 71 T CB 0.375 69.255 68.868 0.020 0.000 0.927 71 T HN 0.297 nan 8.240 nan 0.000 0.448 72 L N 4.498 125.777 121.223 0.093 0.000 2.287 72 L HA 0.411 4.752 4.340 0.001 0.000 0.280 72 L C -0.310 176.680 176.870 0.200 0.000 1.055 72 L CA -0.455 54.470 54.840 0.143 0.000 0.863 72 L CB 0.477 42.622 42.059 0.143 0.000 1.245 72 L HN 0.498 nan 8.230 nan 0.000 0.432 73 L N 3.444 124.764 121.223 0.161 0.000 2.319 73 L HA 0.628 4.969 4.340 0.001 0.000 0.280 73 L C 0.462 177.459 176.870 0.212 0.000 1.099 73 L CA 0.005 54.940 54.840 0.157 0.000 0.828 73 L CB 0.945 43.080 42.059 0.127 0.000 1.150 73 L HN 0.648 nan 8.230 nan 0.000 0.442 74 A N 5.268 128.184 122.820 0.160 0.000 2.309 74 A HA 0.415 4.736 4.320 0.001 0.000 0.290 74 A C 0.070 177.711 177.584 0.095 0.000 1.206 74 A CA -0.311 51.782 52.037 0.094 0.000 0.850 74 A CB -0.350 18.710 19.000 0.100 0.000 1.118 74 A HN 0.844 nan 8.150 nan 0.000 0.523 75 F N 0.745 120.719 119.950 0.041 0.000 2.706 75 F HA 0.525 5.051 4.527 -0.002 0.000 0.313 75 F C 0.434 176.219 175.800 -0.025 0.000 1.096 75 F CA -0.529 57.476 58.000 0.008 0.000 1.219 75 F CB 0.347 39.355 39.000 0.013 0.000 1.051 75 F HN 0.475 nan 8.300 nan 0.000 0.568 76 R N 1.486 121.796 120.500 -0.317 0.000 2.523 76 R HA 0.645 4.986 4.340 0.001 0.000 0.278 76 R C -1.506 174.562 176.300 -0.387 0.000 1.150 76 R CA -0.462 55.439 56.100 -0.333 0.000 0.987 76 R CB 1.734 31.790 30.300 -0.405 0.000 1.232 76 R HN 0.209 nan 8.270 nan 0.000 0.424 77 A N 3.550 126.174 122.820 -0.327 0.000 2.310 77 A HA 0.509 4.830 4.320 0.001 0.000 0.299 77 A C -1.315 176.012 177.584 -0.429 0.000 1.147 77 A CA -0.244 51.652 52.037 -0.236 0.000 0.818 77 A CB 0.346 19.281 19.000 -0.110 0.000 1.096 77 A HN 0.653 nan 8.150 nan 0.000 0.495 78 Y N 3.215 123.499 120.300 -0.026 0.000 2.712 78 Y HA 0.362 4.914 4.550 0.003 0.000 0.328 78 Y C -1.353 174.541 175.900 -0.010 0.000 0.995 78 Y CA -1.561 56.527 58.100 -0.020 0.000 1.283 78 Y CB 0.310 38.754 38.460 -0.027 0.000 1.092 78 Y HN 0.650 nan 8.280 nan 0.000 0.519 79 P HA 0.487 nan 4.420 nan 0.000 0.286 79 P C -0.296 177.039 177.300 0.059 0.000 1.293 79 P CA -0.545 62.587 63.100 0.053 0.000 0.770 79 P CB 1.173 32.884 31.700 0.019 0.000 1.206 80 R N 0.000 120.523 120.500 0.039 0.000 2.786 80 R HA 0.000 4.341 4.340 0.001 0.000 0.208 80 R CA 0.000 56.118 56.100 0.030 0.000 0.921 80 R CB 0.000 30.318 30.300 0.030 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535