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 1vc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNNLKLDIVE QDDKAIVRVQ GDIDAYNSSE LKEQLRNFIS TTSKKKIVLD DATA SEQUENCE LSSVSYMDSA GLGTLVVILK DAKINGKEFI LSSLKESISR ILKLTHLDKI DATA SEQUENCE FKITDTVEEA 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.444 55.300 0.241 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 N N 2.158 120.926 118.700 0.113 0.000 2.607 2 N HA 0.331 5.071 4.740 -0.000 0.000 0.284 2 N C 0.300 175.835 175.510 0.041 0.000 1.365 2 N CA -0.444 52.624 53.050 0.029 0.000 0.862 2 N CB -0.334 38.118 38.487 -0.057 0.000 1.107 2 N HN 0.722 nan 8.380 nan 0.000 0.463 3 N N 1.235 119.947 118.700 0.019 0.000 2.207 3 N HA -0.002 4.737 4.740 -0.000 0.000 0.220 3 N C -0.210 175.323 175.510 0.039 0.000 1.303 3 N CA 0.268 53.331 53.050 0.021 0.000 0.875 3 N CB 0.724 39.217 38.487 0.008 0.000 1.094 3 N HN 0.482 nan 8.380 nan 0.000 0.435 4 L N -0.575 120.663 121.223 0.026 0.000 5.624 4 L HA 0.021 4.361 4.340 -0.000 0.000 0.236 4 L C -1.836 175.040 176.870 0.011 0.000 1.198 4 L CA -0.196 54.659 54.840 0.024 0.000 0.773 4 L CB -0.212 41.868 42.059 0.035 0.000 1.477 4 L HN 1.102 nan 8.230 nan 0.000 0.253 5 K N 6.073 126.474 120.400 0.001 0.000 2.507 5 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 5 K C -1.708 174.879 176.600 -0.021 0.000 0.943 5 K CA -0.813 55.469 56.287 -0.008 0.000 0.794 5 K CB 1.732 34.227 32.500 -0.010 0.000 1.188 5 K HN 0.623 nan 8.250 nan 0.000 0.428 6 L N 3.632 124.836 121.223 -0.032 0.000 2.294 6 L HA 0.302 4.642 4.340 -0.000 0.000 0.283 6 L C -0.803 176.023 176.870 -0.074 0.000 1.015 6 L CA -0.855 53.950 54.840 -0.058 0.000 0.831 6 L CB 1.491 43.507 42.059 -0.072 0.000 1.217 6 L HN 0.687 nan 8.230 nan 0.000 0.420 7 D N 4.662 125.017 120.400 -0.076 0.000 2.443 7 D HA 0.379 5.019 4.640 -0.000 0.000 0.221 7 D C -0.376 175.858 176.300 -0.110 0.000 1.097 7 D CA -0.164 53.791 54.000 -0.075 0.000 0.865 7 D CB 0.659 41.428 40.800 -0.052 0.000 1.034 7 D HN 0.254 nan 8.370 nan 0.000 0.511 8 I N 3.503 123.987 120.570 -0.144 0.000 2.353 8 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 8 I C -0.401 175.649 176.117 -0.111 0.000 0.992 8 I CA -0.962 60.212 61.300 -0.210 0.000 1.268 8 I CB 1.686 39.442 38.000 -0.407 0.000 1.387 8 I HN 0.064 nan 8.210 nan 0.000 0.478 9 V N 5.997 125.863 119.914 -0.080 0.000 2.623 9 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 9 V C -0.509 175.601 176.094 0.027 0.000 1.054 9 V CA -0.647 61.643 62.300 -0.016 0.000 0.882 9 V CB 2.145 33.957 31.823 -0.018 0.000 1.002 9 V HN 0.703 nan 8.190 nan 0.000 0.424 10 E N 4.545 124.783 120.200 0.063 0.000 2.166 10 E HA 0.713 5.063 4.350 -0.000 0.000 0.275 10 E C -0.765 175.867 176.600 0.054 0.000 0.941 10 E CA -0.527 55.927 56.400 0.089 0.000 0.784 10 E CB 1.865 31.645 29.700 0.133 0.000 1.115 10 E HN 0.774 nan 8.360 nan 0.000 0.399 11 Q N 2.610 122.438 119.800 0.046 0.000 2.633 11 Q HA 0.314 4.653 4.340 -0.000 0.000 0.289 11 Q C -0.901 175.116 176.000 0.028 0.000 0.940 11 Q CA -0.866 54.955 55.803 0.030 0.000 0.785 11 Q CB 1.517 30.267 28.738 0.020 0.000 1.467 11 Q HN 0.329 nan 8.270 nan 0.000 0.401 12 D N 1.003 121.415 120.400 0.021 0.000 3.845 12 D HA -0.228 4.412 4.640 -0.000 0.000 0.144 12 D C 0.050 176.363 176.300 0.022 0.000 0.889 12 D CA 2.169 56.180 54.000 0.018 0.000 1.096 12 D CB -0.984 39.825 40.800 0.015 0.000 0.515 12 D HN 0.960 nan 8.370 nan 0.000 0.525 13 D N 1.148 121.561 120.400 0.023 0.000 2.440 13 D HA 0.106 4.746 4.640 -0.000 0.000 0.216 13 D C 0.272 176.593 176.300 0.035 0.000 1.150 13 D CA 0.045 54.059 54.000 0.025 0.000 0.832 13 D CB 0.201 41.013 40.800 0.020 0.000 0.992 13 D HN 0.592 nan 8.370 nan 0.000 0.502 14 K N -0.600 119.825 120.400 0.042 0.000 2.435 14 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 14 K C -1.357 175.296 176.600 0.088 0.000 0.954 14 K CA -1.177 55.144 56.287 0.058 0.000 0.820 14 K CB 2.422 34.944 32.500 0.037 0.000 1.292 14 K HN -0.117 nan 8.250 nan 0.000 0.436 15 A N 3.634 126.537 122.820 0.138 0.000 2.277 15 A HA 0.442 4.761 4.320 -0.000 0.000 0.318 15 A C -0.458 177.196 177.584 0.116 0.000 1.339 15 A CA -0.910 51.261 52.037 0.224 0.000 0.875 15 A CB -0.219 19.083 19.000 0.504 0.000 1.158 15 A HN 0.716 nan 8.150 nan 0.000 0.514 16 I N 3.222 123.810 120.570 0.030 0.000 2.337 16 I HA 0.193 4.362 4.170 -0.000 0.000 0.291 16 I C -0.485 175.572 176.117 -0.099 0.000 1.046 16 I CA -0.366 60.914 61.300 -0.032 0.000 1.324 16 I CB 1.370 39.353 38.000 -0.029 0.000 1.409 16 I HN 0.272 nan 8.210 nan 0.000 0.494 17 V N 7.296 127.142 119.914 -0.113 0.000 2.294 17 V HA 0.315 4.435 4.120 -0.000 0.000 0.272 17 V C 0.300 176.333 176.094 -0.101 0.000 1.027 17 V CA -0.689 61.522 62.300 -0.148 0.000 0.823 17 V CB 0.678 32.419 31.823 -0.136 0.000 1.030 17 V HN 0.642 nan 8.190 nan 0.000 0.457 18 R N 3.296 123.741 120.500 -0.092 0.000 2.216 18 R HA 0.493 4.833 4.340 -0.000 0.000 0.332 18 R C -0.656 175.609 176.300 -0.059 0.000 1.056 18 R CA -0.231 55.829 56.100 -0.067 0.000 0.901 18 R CB 1.335 31.602 30.300 -0.055 0.000 1.039 18 R HN 0.544 nan 8.270 nan 0.000 0.456 19 V N 4.157 124.042 119.914 -0.049 0.000 2.364 19 V HA 0.162 4.282 4.120 -0.000 0.000 0.272 19 V C 0.052 176.133 176.094 -0.023 0.000 1.036 19 V CA -0.393 61.887 62.300 -0.033 0.000 0.880 19 V CB 1.213 33.020 31.823 -0.026 0.000 0.991 19 V HN 0.681 nan 8.190 nan 0.000 0.460 20 Q N 3.460 123.250 119.800 -0.016 0.000 2.307 20 Q HA 0.642 4.981 4.340 -0.000 0.000 0.262 20 Q C 0.133 176.134 176.000 0.003 0.000 0.961 20 Q CA 0.416 56.214 55.803 -0.009 0.000 0.882 20 Q CB 1.714 30.444 28.738 -0.012 0.000 1.264 20 Q HN 1.079 nan 8.270 nan 0.000 0.446 21 G N 2.990 111.796 108.800 0.010 0.000 2.373 21 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.634 21 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.634 21 G C -1.628 173.300 174.900 0.046 0.000 1.267 21 G CA -0.775 44.340 45.100 0.025 0.000 1.008 21 G HN 0.628 nan 8.290 nan 0.000 0.497 22 D N -0.239 120.207 120.400 0.077 0.000 2.228 22 D HA 0.570 5.210 4.640 -0.000 0.000 0.247 22 D C 0.226 176.597 176.300 0.119 0.000 0.995 22 D CA -0.245 53.830 54.000 0.125 0.000 0.903 22 D CB 1.797 42.734 40.800 0.230 0.000 1.205 22 D HN 0.445 nan 8.370 nan 0.000 0.459 23 I N 2.543 123.167 120.570 0.090 0.000 2.282 23 I HA 0.120 4.289 4.170 -0.000 0.000 0.290 23 I C -0.108 176.050 176.117 0.068 0.000 1.090 23 I CA -0.319 61.017 61.300 0.060 0.000 1.231 23 I CB 0.154 38.163 38.000 0.014 0.000 1.434 23 I HN 0.303 nan 8.210 nan 0.000 0.487 24 D N 4.517 124.991 120.400 0.124 0.000 2.798 24 D HA 0.382 5.022 4.640 -0.000 0.000 0.308 24 D C 0.728 177.083 176.300 0.092 0.000 1.187 24 D CA -0.649 53.440 54.000 0.148 0.000 1.033 24 D CB 0.936 41.954 40.800 0.364 0.000 1.445 24 D HN 0.182 nan 8.370 nan 0.000 0.550 25 A N -1.175 121.668 122.820 0.038 0.000 2.070 25 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 25 A C 1.522 178.962 177.584 -0.240 0.000 1.159 25 A CA 1.061 53.019 52.037 -0.133 0.000 0.656 25 A CB -1.165 17.693 19.000 -0.237 0.000 0.800 25 A HN 0.537 nan 8.150 nan 0.000 0.453 26 Y N 0.153 120.485 120.300 0.053 0.000 2.561 26 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 26 Y C 1.469 177.388 175.900 0.032 0.000 1.141 26 Y CA 1.081 59.204 58.100 0.038 0.000 1.303 26 Y CB 0.094 38.575 38.460 0.035 0.000 1.015 26 Y HN 0.677 nan 8.280 nan 0.000 0.547 27 N N -3.026 115.750 118.700 0.128 0.000 2.110 27 N HA -0.014 4.726 4.740 -0.000 0.000 0.230 27 N C 0.768 176.310 175.510 0.054 0.000 1.353 27 N CA 0.579 53.682 53.050 0.088 0.000 0.807 27 N CB -0.807 37.738 38.487 0.096 0.000 1.244 27 N HN -0.005 nan 8.380 nan 0.000 0.504 28 S N -0.801 114.921 115.700 0.037 0.000 2.402 28 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 28 S C 1.702 176.312 174.600 0.018 0.000 1.021 28 S CA 1.051 59.266 58.200 0.025 0.000 0.974 28 S CB -0.507 62.701 63.200 0.013 0.000 0.800 28 S HN 0.193 nan 8.310 nan 0.000 0.484 29 S N 1.348 117.054 115.700 0.011 0.000 2.368 29 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 29 S C 1.992 176.603 174.600 0.018 0.000 1.029 29 S CA 0.966 59.172 58.200 0.009 0.000 0.988 29 S CB -0.389 62.812 63.200 0.003 0.000 0.838 29 S HN 0.445 nan 8.310 nan 0.000 0.462 30 E N 1.166 121.381 120.200 0.025 0.000 2.077 30 E HA -0.089 4.260 4.350 -0.000 0.000 0.193 30 E C 2.087 178.705 176.600 0.029 0.000 0.989 30 E CA 0.651 57.068 56.400 0.028 0.000 0.800 30 E CB -0.531 29.188 29.700 0.032 0.000 0.746 30 E HN 0.348 nan 8.360 nan 0.000 0.452 31 L N 1.662 122.904 121.223 0.031 0.000 2.012 31 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 31 L C 2.313 179.205 176.870 0.037 0.000 1.073 31 L CA 2.001 56.862 54.840 0.034 0.000 0.748 31 L CB -0.411 41.670 42.059 0.037 0.000 0.891 31 L HN -0.009 nan 8.230 nan 0.000 0.431 32 K N -1.078 119.339 120.400 0.028 0.000 2.097 32 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 32 K C 1.956 178.572 176.600 0.027 0.000 1.050 32 K CA 1.304 57.604 56.287 0.021 0.000 0.938 32 K CB 0.012 32.517 32.500 0.010 0.000 0.718 32 K HN 0.314 nan 8.250 nan 0.000 0.442 33 E N 0.976 121.193 120.200 0.028 0.000 2.047 33 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 33 E C 2.094 178.723 176.600 0.049 0.000 0.987 33 E CA 1.267 57.687 56.400 0.032 0.000 0.799 33 E CB -0.143 29.573 29.700 0.027 0.000 0.752 33 E HN 0.458 nan 8.360 nan 0.000 0.449 34 Q N -0.063 119.768 119.800 0.052 0.000 2.079 34 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 34 Q C 2.255 178.327 176.000 0.119 0.000 0.974 34 Q CA 0.663 56.508 55.803 0.070 0.000 0.840 34 Q CB -0.040 28.722 28.738 0.041 0.000 0.898 34 Q HN 0.188 nan 8.270 nan 0.000 0.430 35 L N 0.962 122.250 121.223 0.108 0.000 2.046 35 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 35 L C 2.571 179.532 176.870 0.153 0.000 1.077 35 L CA 1.674 56.612 54.840 0.163 0.000 0.747 35 L CB -1.052 41.080 42.059 0.121 0.000 0.896 35 L HN 0.325 nan 8.230 nan 0.000 0.432 36 R N 0.389 120.939 120.500 0.083 0.000 2.097 36 R HA -0.215 4.124 4.340 -0.000 0.000 0.236 36 R C 1.939 178.276 176.300 0.061 0.000 1.135 36 R CA 2.113 58.243 56.100 0.050 0.000 0.934 36 R CB -0.163 30.155 30.300 0.028 0.000 0.846 36 R HN 0.421 nan 8.270 nan 0.000 0.431 37 N N 0.148 118.895 118.700 0.079 0.000 2.120 37 N HA -0.188 4.551 4.740 -0.000 0.000 0.188 37 N C 1.618 177.186 175.510 0.096 0.000 1.024 37 N CA 1.335 54.430 53.050 0.074 0.000 0.852 37 N CB -0.617 37.918 38.487 0.079 0.000 1.003 37 N HN 0.209 nan 8.380 nan 0.000 0.424 38 F N 2.068 122.030 119.950 0.020 0.000 2.095 38 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 38 F C 2.178 177.995 175.800 0.028 0.000 1.104 38 F CA 1.001 59.016 58.000 0.026 0.000 1.232 38 F CB -0.464 38.557 39.000 0.035 0.000 0.987 38 F HN -0.091 nan 8.300 nan 0.000 0.475 39 I N 0.125 120.684 120.570 -0.019 0.000 2.423 39 I HA -0.320 3.850 4.170 -0.000 0.000 0.254 39 I C 2.322 178.351 176.117 -0.146 0.000 1.151 39 I CA 1.618 62.860 61.300 -0.098 0.000 1.421 39 I CB -0.651 37.363 38.000 0.022 0.000 1.079 39 I HN 0.309 nan 8.210 nan 0.000 0.431 40 S N -1.126 114.512 115.700 -0.104 0.000 2.562 40 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 40 S C 1.712 176.244 174.600 -0.113 0.000 0.975 40 S CA 0.727 58.876 58.200 -0.084 0.000 0.918 40 S CB -0.436 62.741 63.200 -0.040 0.000 0.772 40 S HN 0.566 nan 8.310 nan 0.000 0.531 41 T N -1.377 113.065 114.554 -0.187 0.000 3.053 41 T HA 0.148 4.498 4.350 -0.000 0.000 0.236 41 T C 1.052 175.606 174.700 -0.243 0.000 0.996 41 T CA 0.708 62.703 62.100 -0.175 0.000 1.185 41 T CB -1.131 67.661 68.868 -0.127 0.000 0.892 41 T HN 0.261 nan 8.240 nan 0.000 0.432 42 T N 2.394 116.663 114.554 -0.475 0.000 2.906 42 T HA 0.125 4.475 4.350 -0.000 0.000 0.329 42 T C 1.341 175.913 174.700 -0.214 0.000 1.091 42 T CA 0.660 62.505 62.100 -0.424 0.000 1.127 42 T CB 0.471 68.874 68.868 -0.775 0.000 1.035 42 T HN 0.602 nan 8.240 nan 0.000 0.547 43 S N 2.481 118.108 115.700 -0.121 0.000 2.511 43 S HA 0.235 4.704 4.470 -0.000 0.000 0.214 43 S C 0.521 175.097 174.600 -0.039 0.000 0.997 43 S CA -0.477 57.684 58.200 -0.065 0.000 0.908 43 S CB 0.187 63.364 63.200 -0.037 0.000 0.803 43 S HN 0.556 nan 8.310 nan 0.000 0.504 44 K N 2.113 122.494 120.400 -0.031 0.000 2.414 44 K HA 0.224 4.544 4.320 -0.000 0.000 0.272 44 K C 0.675 177.282 176.600 0.012 0.000 0.993 44 K CA -0.114 56.179 56.287 0.010 0.000 0.964 44 K CB 0.461 32.992 32.500 0.052 0.000 0.925 44 K HN 0.031 nan 8.250 nan 0.000 0.487 45 K N 1.700 122.114 120.400 0.024 0.000 2.262 45 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 45 K C 0.117 176.748 176.600 0.051 0.000 1.049 45 K CA 0.956 57.260 56.287 0.029 0.000 0.979 45 K CB 0.317 32.831 32.500 0.024 0.000 0.773 45 K HN 0.427 nan 8.250 nan 0.000 0.474 46 K N 1.098 121.533 120.400 0.059 0.000 2.182 46 K HA 0.355 4.674 4.320 -0.000 0.000 0.262 46 K C -0.435 176.227 176.600 0.103 0.000 0.957 46 K CA -0.583 55.748 56.287 0.073 0.000 0.842 46 K CB 1.886 34.413 32.500 0.046 0.000 1.099 46 K HN -0.201 nan 8.250 nan 0.000 0.438 47 I N 3.535 124.185 120.570 0.134 0.000 2.355 47 I HA 0.228 4.397 4.170 -0.000 0.000 0.288 47 I C -0.429 175.689 176.117 0.002 0.000 0.999 47 I CA -0.845 60.559 61.300 0.173 0.000 1.163 47 I CB 1.390 39.601 38.000 0.352 0.000 1.316 47 I HN 0.283 nan 8.210 nan 0.000 0.454 48 V N 7.241 127.134 119.914 -0.035 0.000 2.357 48 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 48 V C -0.071 175.926 176.094 -0.161 0.000 1.018 48 V CA -0.717 61.497 62.300 -0.144 0.000 0.841 48 V CB 1.922 33.694 31.823 -0.085 0.000 0.991 48 V HN 0.351 nan 8.190 nan 0.000 0.437 49 L N 4.556 125.615 121.223 -0.274 0.000 2.261 49 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 49 L C 0.304 177.079 176.870 -0.159 0.000 1.059 49 L CA 0.238 54.962 54.840 -0.193 0.000 0.816 49 L CB 0.758 42.685 42.059 -0.220 0.000 1.191 49 L HN 0.595 nan 8.230 nan 0.000 0.431 50 D N 4.238 124.572 120.400 -0.109 0.000 2.339 50 D HA 0.115 4.754 4.640 -0.000 0.000 0.241 50 D C 0.434 176.687 176.300 -0.078 0.000 1.183 50 D CA -0.017 53.931 54.000 -0.087 0.000 0.859 50 D CB 0.809 41.568 40.800 -0.068 0.000 1.067 50 D HN 0.440 nan 8.370 nan 0.000 0.484 51 L N 3.139 124.313 121.223 -0.082 0.000 2.741 51 L HA 0.025 4.365 4.340 -0.000 0.000 0.237 51 L C 2.103 178.944 176.870 -0.048 0.000 1.178 51 L CA -0.133 54.666 54.840 -0.068 0.000 0.973 51 L CB -0.147 41.859 42.059 -0.088 0.000 1.255 51 L HN 0.338 nan 8.230 nan 0.000 0.498 52 S N -1.774 113.900 115.700 -0.044 0.000 2.440 52 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 52 S C 1.631 176.217 174.600 -0.023 0.000 1.010 52 S CA 1.252 59.432 58.200 -0.032 0.000 0.972 52 S CB -0.139 63.042 63.200 -0.031 0.000 0.774 52 S HN 0.352 nan 8.310 nan 0.000 0.501 53 S N 0.374 116.061 115.700 -0.021 0.000 2.554 53 S HA 0.363 4.833 4.470 -0.000 0.000 0.226 53 S C -0.034 174.564 174.600 -0.003 0.000 0.980 53 S CA -0.413 57.779 58.200 -0.012 0.000 0.939 53 S CB 0.505 63.697 63.200 -0.013 0.000 0.832 53 S HN 0.332 nan 8.310 nan 0.000 0.486 54 V N 2.609 122.520 119.914 -0.005 0.000 2.368 54 V HA 0.233 4.353 4.120 -0.000 0.000 0.266 54 V C 0.675 176.782 176.094 0.021 0.000 1.045 54 V CA 0.049 62.354 62.300 0.009 0.000 0.899 54 V CB 1.202 33.019 31.823 -0.009 0.000 1.006 54 V HN 0.331 nan 8.190 nan 0.000 0.470 55 S N 3.548 119.280 115.700 0.052 0.000 2.483 55 S HA 0.156 4.626 4.470 -0.000 0.000 0.221 55 S C 0.025 174.707 174.600 0.137 0.000 1.030 55 S CA 0.339 58.581 58.200 0.070 0.000 0.925 55 S CB 0.174 63.413 63.200 0.064 0.000 0.795 55 S HN 0.707 nan 8.310 nan 0.000 0.511 56 Y N 1.053 121.351 120.300 -0.003 0.000 2.512 56 Y HA 0.704 5.254 4.550 -0.000 0.000 0.348 56 Y C -1.299 174.608 175.900 0.011 0.000 0.990 56 Y CA -1.151 56.952 58.100 0.006 0.000 1.033 56 Y CB 1.132 39.599 38.460 0.013 0.000 1.259 56 Y HN -0.053 nan 8.280 nan 0.000 0.461 57 M N 5.103 124.354 119.600 -0.582 0.000 2.433 57 M HA 0.300 4.780 4.480 -0.000 0.000 0.290 57 M C -1.654 174.164 176.300 -0.805 0.000 1.173 57 M CA -0.829 54.180 55.300 -0.485 0.000 0.905 57 M CB 2.374 34.838 32.600 -0.227 0.000 1.692 57 M HN 0.775 nan 8.290 nan 0.000 0.462 58 D N 0.006 120.122 120.400 -0.474 0.000 2.650 58 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 58 D C 0.797 177.024 176.300 -0.121 0.000 1.135 58 D CA -0.455 53.368 54.000 -0.295 0.000 1.099 58 D CB 0.241 41.007 40.800 -0.058 0.000 1.273 58 D HN 0.546 nan 8.370 nan 0.000 0.628 59 S N -0.747 114.921 115.700 -0.054 0.000 2.383 59 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 59 S C 2.097 176.689 174.600 -0.014 0.000 1.026 59 S CA 1.147 59.332 58.200 -0.024 0.000 0.981 59 S CB -1.078 62.118 63.200 -0.007 0.000 0.818 59 S HN 0.668 nan 8.310 nan 0.000 0.472 60 A N 2.046 124.857 122.820 -0.015 0.000 1.908 60 A HA 0.163 4.482 4.320 -0.000 0.000 0.218 60 A C 2.426 180.008 177.584 -0.003 0.000 1.181 60 A CA 1.730 53.760 52.037 -0.012 0.000 0.627 60 A CB -1.843 17.142 19.000 -0.026 0.000 0.818 60 A HN 0.678 nan 8.150 nan 0.000 0.445 61 G N -0.184 108.609 108.800 -0.012 0.000 2.421 61 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 61 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 61 G C 1.567 176.472 174.900 0.008 0.000 1.171 61 G CA 1.067 46.162 45.100 -0.008 0.000 0.775 61 G HN 0.439 nan 8.290 nan 0.000 0.543 62 L N 0.788 122.015 121.223 0.006 0.000 2.046 62 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 62 L C 3.201 180.136 176.870 0.109 0.000 1.077 62 L CA 1.089 55.967 54.840 0.064 0.000 0.747 62 L CB -0.773 41.319 42.059 0.054 0.000 0.896 62 L HN 0.322 nan 8.230 nan 0.000 0.432 63 G N -0.869 107.967 108.800 0.060 0.000 2.418 63 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 63 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 63 G C 1.594 176.529 174.900 0.057 0.000 1.158 63 G CA 1.309 46.441 45.100 0.052 0.000 0.771 63 G HN 0.270 nan 8.290 nan 0.000 0.545 64 T N 1.268 115.850 114.554 0.046 0.000 2.708 64 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 64 T C 2.428 177.168 174.700 0.066 0.000 1.037 64 T CA 0.909 63.032 62.100 0.039 0.000 1.146 64 T CB -0.217 68.667 68.868 0.027 0.000 0.865 64 T HN 0.146 nan 8.240 nan 0.000 0.435 65 L N 0.676 121.969 121.223 0.117 0.000 2.083 65 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 65 L C 2.628 179.724 176.870 0.376 0.000 1.083 65 L CA 0.850 55.810 54.840 0.200 0.000 0.752 65 L CB -0.621 41.502 42.059 0.107 0.000 0.899 65 L HN 0.156 nan 8.230 nan 0.000 0.433 66 V N -0.139 119.991 119.914 0.360 0.000 2.343 66 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 66 V C 2.456 178.569 176.094 0.032 0.000 1.051 66 V CA 1.864 64.268 62.300 0.173 0.000 1.036 66 V CB -0.325 31.528 31.823 0.050 0.000 0.654 66 V HN 0.482 nan 8.190 nan 0.000 0.451 67 V N -2.079 117.844 119.914 0.015 0.000 2.667 67 V HA -0.077 4.043 4.120 -0.000 0.000 0.252 67 V C 2.076 178.116 176.094 -0.089 0.000 1.065 67 V CA 1.510 63.789 62.300 -0.036 0.000 1.083 67 V CB -0.678 31.130 31.823 -0.025 0.000 0.692 67 V HN 0.438 nan 8.190 nan 0.000 0.468 68 I N -0.123 120.372 120.570 -0.126 0.000 2.315 68 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 68 I C 2.440 178.242 176.117 -0.525 0.000 1.117 68 I CA 1.700 62.831 61.300 -0.283 0.000 1.404 68 I CB -0.217 37.605 38.000 -0.296 0.000 1.071 68 I HN 0.410 nan 8.210 nan 0.000 0.419 69 L N 1.051 121.983 121.223 -0.485 0.000 2.017 69 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 69 L C 2.429 179.197 176.870 -0.171 0.000 1.073 69 L CA 1.961 56.580 54.840 -0.368 0.000 0.745 69 L CB -0.808 41.290 42.059 0.065 0.000 0.894 69 L HN 0.079 nan 8.230 nan 0.000 0.432 70 K N -0.385 119.940 120.400 -0.124 0.000 2.009 70 K HA -0.214 4.105 4.320 -0.000 0.000 0.210 70 K C 1.800 178.353 176.600 -0.078 0.000 1.049 70 K CA 2.085 58.324 56.287 -0.081 0.000 0.929 70 K CB -0.403 32.056 32.500 -0.068 0.000 0.714 70 K HN 0.425 nan 8.250 nan 0.000 0.440 71 D N 0.294 120.635 120.400 -0.098 0.000 2.178 71 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 71 D C 1.743 178.001 176.300 -0.069 0.000 0.980 71 D CA 1.187 55.142 54.000 -0.075 0.000 0.842 71 D CB -0.153 40.603 40.800 -0.073 0.000 0.948 71 D HN 0.332 nan 8.370 nan 0.000 0.472 72 A N 1.163 123.916 122.820 -0.111 0.000 1.877 72 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 72 A C 2.068 179.651 177.584 -0.002 0.000 1.186 72 A CA 1.524 53.530 52.037 -0.051 0.000 0.620 72 A CB -0.375 18.584 19.000 -0.069 0.000 0.822 72 A HN 0.154 nan 8.150 nan 0.000 0.443 73 K N -0.540 119.857 120.400 -0.005 0.000 2.097 73 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 73 K C 1.764 178.364 176.600 -0.001 0.000 1.050 73 K CA 1.262 57.557 56.287 0.012 0.000 0.938 73 K CB -0.344 32.162 32.500 0.010 0.000 0.718 73 K HN 0.510 nan 8.250 nan 0.000 0.442 74 I N 1.854 122.415 120.570 -0.015 0.000 2.264 74 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 74 I C 1.398 177.508 176.117 -0.012 0.000 1.111 74 I CA 1.073 62.364 61.300 -0.015 0.000 1.382 74 I CB -0.197 37.789 38.000 -0.022 0.000 1.060 74 I HN 0.207 nan 8.210 nan 0.000 0.418 75 N N 0.956 119.649 118.700 -0.011 0.000 2.434 75 N HA 0.021 4.761 4.740 -0.000 0.000 0.196 75 N C 1.174 176.681 175.510 -0.004 0.000 1.183 75 N CA 0.971 54.014 53.050 -0.011 0.000 0.849 75 N CB 0.460 38.938 38.487 -0.016 0.000 0.992 75 N HN 0.488 nan 8.380 nan 0.000 0.460 76 G N 0.833 109.635 108.800 0.004 0.000 2.160 76 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 76 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 76 G C 0.016 174.930 174.900 0.022 0.000 1.008 76 G CA 0.291 45.397 45.100 0.010 0.000 0.724 76 G HN 0.325 nan 8.290 nan 0.000 0.514 77 K N -0.112 120.309 120.400 0.036 0.000 2.221 77 K HA 0.528 4.847 4.320 -0.000 0.000 0.243 77 K C -0.085 176.574 176.600 0.098 0.000 0.968 77 K CA -0.808 55.516 56.287 0.062 0.000 0.846 77 K CB 1.721 34.264 32.500 0.071 0.000 1.141 77 K HN 0.273 nan 8.250 nan 0.000 0.434 78 E N 1.247 121.514 120.200 0.112 0.000 2.227 78 E HA 0.196 4.546 4.350 -0.000 0.000 0.282 78 E C -1.347 175.386 176.600 0.221 0.000 1.015 78 E CA -0.413 56.069 56.400 0.136 0.000 0.823 78 E CB 0.888 30.640 29.700 0.088 0.000 1.081 78 E HN 0.255 nan 8.360 nan 0.000 0.396 79 F N 4.172 124.165 119.950 0.071 0.000 2.467 79 F HA 0.499 5.026 4.527 -0.000 0.000 0.336 79 F C -1.110 174.747 175.800 0.096 0.000 1.123 79 F CA -0.669 57.384 58.000 0.089 0.000 0.964 79 F CB 0.633 39.700 39.000 0.113 0.000 1.136 79 F HN 0.293 nan 8.300 nan 0.000 0.447 80 I N 6.780 127.084 120.570 -0.443 0.000 2.582 80 I HA 0.342 4.511 4.170 -0.000 0.000 0.292 80 I C -1.169 174.676 176.117 -0.454 0.000 1.066 80 I CA -0.786 60.329 61.300 -0.309 0.000 1.053 80 I CB 2.202 40.116 38.000 -0.143 0.000 1.241 80 I HN 0.403 nan 8.210 nan 0.000 0.421 81 L N 4.921 125.959 121.223 -0.309 0.000 2.275 81 L HA 0.581 4.920 4.340 -0.000 0.000 0.288 81 L C -0.227 176.538 176.870 -0.176 0.000 1.046 81 L CA -0.131 54.529 54.840 -0.299 0.000 0.805 81 L CB 1.411 43.290 42.059 -0.300 0.000 1.193 81 L HN 0.613 nan 8.230 nan 0.000 0.426 82 S N 0.041 115.647 115.700 -0.157 0.000 2.632 82 S HA 0.386 4.856 4.470 -0.000 0.000 0.289 82 S C -0.060 174.490 174.600 -0.084 0.000 1.115 82 S CA -0.734 57.405 58.200 -0.102 0.000 0.889 82 S CB 1.911 65.057 63.200 -0.090 0.000 1.116 82 S HN 0.642 nan 8.310 nan 0.000 0.486 83 S N 0.552 116.216 115.700 -0.061 0.000 3.477 83 S HA -0.157 4.312 4.470 -0.000 0.000 0.371 83 S C -0.141 174.429 174.600 -0.049 0.000 0.965 83 S CA 0.116 58.287 58.200 -0.048 0.000 1.239 83 S CB -1.663 61.511 63.200 -0.044 0.000 0.918 83 S HN 0.483 nan 8.310 nan 0.000 0.498 84 L N 1.255 122.447 121.223 -0.051 0.000 2.439 84 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 84 L C 1.019 177.869 176.870 -0.033 0.000 1.179 84 L CA 0.827 55.637 54.840 -0.050 0.000 0.828 84 L CB 0.367 42.394 42.059 -0.054 0.000 1.106 84 L HN 0.253 nan 8.230 nan 0.000 0.467 85 K N 1.863 122.247 120.400 -0.028 0.000 2.098 85 K HA 0.183 4.503 4.320 -0.000 0.000 0.244 85 K C 0.743 177.334 176.600 -0.015 0.000 1.014 85 K CA -0.783 55.494 56.287 -0.017 0.000 0.917 85 K CB 0.743 33.238 32.500 -0.008 0.000 1.072 85 K HN 0.420 nan 8.250 nan 0.000 0.477 86 E N 0.604 120.799 120.200 -0.009 0.000 2.204 86 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 86 E C 1.872 178.468 176.600 -0.007 0.000 0.989 86 E CA 1.345 57.740 56.400 -0.009 0.000 0.824 86 E CB -0.181 29.516 29.700 -0.005 0.000 0.756 86 E HN 0.657 nan 8.360 nan 0.000 0.477 87 S N 0.968 116.668 115.700 0.000 0.000 2.382 87 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 87 S C 1.987 176.582 174.600 -0.009 0.000 1.027 87 S CA 0.780 58.984 58.200 0.007 0.000 0.991 87 S CB -0.182 63.036 63.200 0.029 0.000 0.823 87 S HN 0.084 nan 8.310 nan 0.000 0.469 88 I N 1.974 122.533 120.570 -0.018 0.000 2.406 88 I HA 0.002 4.171 4.170 -0.000 0.000 0.249 88 I C 2.846 178.940 176.117 -0.038 0.000 1.122 88 I CA 1.069 62.346 61.300 -0.038 0.000 1.431 88 I CB -1.728 36.243 38.000 -0.049 0.000 1.087 88 I HN 0.446 nan 8.210 nan 0.000 0.424 89 S N 1.035 116.716 115.700 -0.031 0.000 2.370 89 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 89 S C 2.284 176.869 174.600 -0.025 0.000 1.033 89 S CA 1.653 59.837 58.200 -0.027 0.000 1.011 89 S CB -0.187 63.000 63.200 -0.022 0.000 0.852 89 S HN 0.400 nan 8.310 nan 0.000 0.457 90 R N 0.485 120.971 120.500 -0.023 0.000 2.080 90 R HA -0.056 4.284 4.340 -0.000 0.000 0.236 90 R C 2.290 178.570 176.300 -0.033 0.000 1.137 90 R CA 2.158 58.242 56.100 -0.025 0.000 0.943 90 R CB -0.572 29.719 30.300 -0.015 0.000 0.846 90 R HN 0.525 nan 8.270 nan 0.000 0.431 91 I N 1.016 121.567 120.570 -0.032 0.000 2.208 91 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 91 I C 2.251 178.352 176.117 -0.026 0.000 1.097 91 I CA 1.244 62.523 61.300 -0.036 0.000 1.363 91 I CB -0.286 37.683 38.000 -0.052 0.000 1.051 91 I HN 0.298 nan 8.210 nan 0.000 0.413 92 L N 0.358 121.573 121.223 -0.014 0.000 2.083 92 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 92 L C 2.537 179.399 176.870 -0.013 0.000 1.083 92 L CA 1.460 56.316 54.840 0.026 0.000 0.752 92 L CB -0.613 41.474 42.059 0.047 0.000 0.899 92 L HN 0.233 nan 8.230 nan 0.000 0.433 93 K N 0.378 120.745 120.400 -0.055 0.000 2.001 93 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 93 K C 2.120 178.568 176.600 -0.254 0.000 1.048 93 K CA 1.099 57.311 56.287 -0.125 0.000 0.932 93 K CB -0.244 32.203 32.500 -0.089 0.000 0.715 93 K HN 0.159 nan 8.250 nan 0.000 0.437 94 L N 0.999 122.124 121.223 -0.164 0.000 2.079 94 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 94 L C 2.529 179.306 176.870 -0.154 0.000 1.081 94 L CA 1.720 56.465 54.840 -0.158 0.000 0.752 94 L CB -0.880 41.142 42.059 -0.062 0.000 0.896 94 L HN 0.426 nan 8.230 nan 0.000 0.433 95 T N -5.637 108.869 114.554 -0.080 0.000 3.100 95 T HA -0.038 4.312 4.350 -0.000 0.000 0.253 95 T C 0.594 175.359 174.700 0.109 0.000 1.118 95 T CA 0.376 62.497 62.100 0.034 0.000 1.058 95 T CB -0.233 68.665 68.868 0.049 0.000 0.953 95 T HN 0.470 nan 8.240 nan 0.000 0.515 96 H N -0.683 118.406 119.070 0.030 0.000 3.109 96 H HA -0.104 4.452 4.556 -0.000 0.000 0.245 96 H C 0.797 176.144 175.328 0.032 0.000 1.187 96 H CA 0.775 56.838 56.048 0.026 0.000 1.136 96 H CB -2.306 27.462 29.762 0.010 0.000 1.243 96 H HN 0.355 nan 8.280 nan 0.000 0.328 97 L N 0.657 121.949 121.223 0.115 0.000 2.465 97 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 97 L C 1.993 178.967 176.870 0.173 0.000 1.145 97 L CA 1.191 56.111 54.840 0.133 0.000 0.834 97 L CB -0.181 42.027 42.059 0.248 0.000 0.944 97 L HN 0.425 nan 8.230 nan 0.000 0.451 98 D N -0.202 120.281 120.400 0.139 0.000 2.350 98 D HA -0.198 4.442 4.640 -0.000 0.000 0.216 98 D C 1.623 177.980 176.300 0.094 0.000 0.968 98 D CA 0.877 54.956 54.000 0.132 0.000 0.894 98 D CB -0.132 40.710 40.800 0.071 0.000 0.909 98 D HN 0.193 nan 8.370 nan 0.000 0.520 99 K N -0.439 120.005 120.400 0.073 0.000 2.418 99 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 99 K C 1.602 178.197 176.600 -0.009 0.000 1.035 99 K CA 0.208 56.521 56.287 0.044 0.000 1.003 99 K CB 0.424 32.957 32.500 0.056 0.000 0.793 99 K HN 0.254 nan 8.250 nan 0.000 0.494 100 I N -0.929 119.604 120.570 -0.062 0.000 3.565 100 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 100 I C 0.184 176.180 176.117 -0.201 0.000 1.193 100 I CA -0.069 61.107 61.300 -0.207 0.000 1.402 100 I CB 0.460 38.199 38.000 -0.435 0.000 1.284 100 I HN -0.113 nan 8.210 nan 0.000 0.454 101 F N 2.007 121.994 119.950 0.061 0.000 2.384 101 F HA 0.234 4.761 4.527 -0.000 0.000 0.338 101 F C 0.689 176.514 175.800 0.042 0.000 1.103 101 F CA -0.416 57.627 58.000 0.072 0.000 1.157 101 F CB 0.658 39.700 39.000 0.069 0.000 1.167 101 F HN -0.177 nan 8.300 nan 0.000 0.529 102 K N 4.210 124.760 120.400 0.250 0.000 2.258 102 K HA 0.569 4.889 4.320 -0.000 0.000 0.284 102 K C -1.245 175.407 176.600 0.087 0.000 1.051 102 K CA -0.145 56.217 56.287 0.125 0.000 0.923 102 K CB 0.483 33.038 32.500 0.091 0.000 1.046 102 K HN 0.629 nan 8.250 nan 0.000 0.474 103 I N 3.831 124.431 120.570 0.050 0.000 2.499 103 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 103 I C -0.259 175.852 176.117 -0.010 0.000 1.048 103 I CA -0.735 60.567 61.300 0.003 0.000 1.062 103 I CB 2.292 40.300 38.000 0.014 0.000 1.238 103 I HN 0.759 nan 8.210 nan 0.000 0.426 104 T N -0.587 113.947 114.554 -0.033 0.000 2.942 104 T HA 0.313 4.663 4.350 -0.000 0.000 0.289 104 T C 0.373 175.055 174.700 -0.031 0.000 1.044 104 T CA -0.613 61.472 62.100 -0.026 0.000 1.023 104 T CB 2.342 71.194 68.868 -0.028 0.000 1.123 104 T HN 0.532 nan 8.240 nan 0.000 0.512 105 D N 0.895 121.281 120.400 -0.022 0.000 2.123 105 D HA 0.010 4.650 4.640 -0.000 0.000 0.200 105 D C 1.032 177.316 176.300 -0.027 0.000 0.976 105 D CA 1.637 55.623 54.000 -0.022 0.000 0.831 105 D CB -0.076 40.715 40.800 -0.015 0.000 0.974 105 D HN 0.894 nan 8.370 nan 0.000 0.469 106 T N -3.552 110.986 114.554 -0.026 0.000 2.901 106 T HA 0.413 4.763 4.350 -0.000 0.000 0.293 106 T C 1.272 175.953 174.700 -0.032 0.000 1.084 106 T CA -0.586 61.497 62.100 -0.028 0.000 1.008 106 T CB 1.570 70.425 68.868 -0.020 0.000 1.170 106 T HN -0.220 nan 8.240 nan 0.000 0.509 107 V N 1.205 121.098 119.914 -0.034 0.000 2.407 107 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 107 V C 2.609 178.688 176.094 -0.025 0.000 1.055 107 V CA 1.964 64.242 62.300 -0.037 0.000 1.049 107 V CB -1.059 30.742 31.823 -0.037 0.000 0.662 107 V HN 0.898 nan 8.190 nan 0.000 0.455 108 E N 0.392 120.581 120.200 -0.019 0.000 2.153 108 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 108 E C 2.137 178.731 176.600 -0.010 0.000 0.988 108 E CA 1.204 57.596 56.400 -0.012 0.000 0.811 108 E CB -0.303 29.391 29.700 -0.010 0.000 0.746 108 E HN 0.687 nan 8.360 nan 0.000 0.466 109 E N 0.472 120.664 120.200 -0.013 0.000 2.268 109 E HA 0.010 4.359 4.350 -0.000 0.000 0.195 109 E C 0.749 177.343 176.600 -0.010 0.000 0.995 109 E CA 0.412 56.806 56.400 -0.010 0.000 0.836 109 E CB -0.013 29.680 29.700 -0.011 0.000 0.763 109 E HN 0.211 nan 8.360 nan 0.000 0.491 110 A N 0.000 122.811 122.820 -0.015 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 110 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 110 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486