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 2fa4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTQLKSASE YDSALASGDK LVVVDFFATW CGPCKMIAPM IEKFAEQYSD DATA SEQUENCE AAFYKLDVDE VSDVAQKAEV SSMPTLIFYK GGKEVTRVVG ANPAAIKQAI DATA SEQUENCE ASNV 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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 V N 3.238 123.103 119.914 -0.082 0.000 2.432 2 V HA 0.761 4.884 4.120 0.003 0.000 0.275 2 V C 0.205 176.284 176.094 -0.025 0.000 1.043 2 V CA -0.227 62.041 62.300 -0.052 0.000 0.925 2 V CB 1.101 32.895 31.823 -0.049 0.000 0.985 2 V HN 0.893 nan 8.190 nan 0.000 0.466 3 T N 2.084 116.648 114.554 0.017 0.000 2.932 3 T HA 0.545 4.897 4.350 0.003 0.000 0.289 3 T C -0.489 174.330 174.700 0.199 0.000 1.039 3 T CA -0.911 61.253 62.100 0.106 0.000 1.024 3 T CB 1.671 70.621 68.868 0.138 0.000 1.090 3 T HN 0.553 nan 8.240 nan 0.000 0.496 4 Q N 1.029 120.915 119.800 0.145 0.000 2.327 4 Q HA 0.367 4.709 4.340 0.003 0.000 0.254 4 Q C -0.701 175.366 176.000 0.112 0.000 0.952 4 Q CA -0.264 55.621 55.803 0.137 0.000 0.884 4 Q CB 1.049 29.850 28.738 0.105 0.000 1.224 4 Q HN 0.561 nan 8.270 nan 0.000 0.422 5 L N 3.121 124.384 121.223 0.068 0.000 2.276 5 L HA 0.312 4.654 4.340 0.003 0.000 0.286 5 L C 0.704 177.573 176.870 -0.001 0.000 1.024 5 L CA -0.183 54.652 54.840 -0.007 0.000 0.826 5 L CB 0.769 42.793 42.059 -0.058 0.000 1.211 5 L HN 0.488 nan 8.230 nan 0.000 0.422 6 K N 1.811 122.212 120.400 0.002 0.000 2.437 6 K HA 0.198 4.520 4.320 0.003 0.000 0.205 6 K C -0.021 176.574 176.600 -0.009 0.000 1.026 6 K CA -0.045 56.243 56.287 0.002 0.000 1.153 6 K CB 0.635 33.144 32.500 0.015 0.000 0.863 6 K HN 0.678 nan 8.250 nan 0.000 0.502 7 S N -2.399 113.292 115.700 -0.014 0.000 2.597 7 S HA 0.363 4.835 4.470 0.003 0.000 0.274 7 S C 0.431 175.029 174.600 -0.003 0.000 1.132 7 S CA -0.403 57.789 58.200 -0.013 0.000 0.835 7 S CB 1.144 64.340 63.200 -0.006 0.000 1.092 7 S HN -0.028 nan 8.310 nan 0.000 0.457 8 A N 1.959 124.776 122.820 -0.005 0.000 1.940 8 A HA 0.054 4.376 4.320 0.003 0.000 0.219 8 A C 2.200 179.822 177.584 0.064 0.000 1.176 8 A CA 2.352 54.401 52.037 0.021 0.000 0.631 8 A CB -1.466 17.536 19.000 0.003 0.000 0.814 8 A HN 1.063 nan 8.150 nan 0.000 0.446 9 S N -0.354 115.361 115.700 0.025 0.000 2.368 9 S HA -0.151 4.321 4.470 0.003 0.000 0.224 9 S C 1.824 176.416 174.600 -0.012 0.000 1.029 9 S CA 1.373 59.578 58.200 0.008 0.000 0.988 9 S CB -0.307 62.891 63.200 -0.004 0.000 0.838 9 S HN 0.704 nan 8.310 nan 0.000 0.462 10 E N -0.045 120.146 120.200 -0.015 0.000 2.085 10 E HA -0.213 4.139 4.350 0.003 0.000 0.194 10 E C 1.862 178.399 176.600 -0.105 0.000 0.994 10 E CA 1.396 57.761 56.400 -0.057 0.000 0.801 10 E CB -0.269 29.403 29.700 -0.047 0.000 0.743 10 E HN 0.682 nan 8.360 nan 0.000 0.453 11 Y N 2.230 122.415 120.300 -0.192 0.000 2.200 11 Y HA -0.201 4.351 4.550 0.003 0.000 0.290 11 Y C 1.763 177.521 175.900 -0.236 0.000 1.137 11 Y CA 1.692 59.646 58.100 -0.244 0.000 1.163 11 Y CB -0.001 38.356 38.460 -0.171 0.000 0.988 11 Y HN -0.067 nan 8.280 nan 0.000 0.518 12 D N -0.707 119.621 120.400 -0.121 0.000 2.117 12 D HA -0.191 4.451 4.640 0.003 0.000 0.197 12 D C 2.364 178.524 176.300 -0.232 0.000 0.987 12 D CA 1.571 55.450 54.000 -0.200 0.000 0.829 12 D CB -0.481 40.289 40.800 -0.051 0.000 0.961 12 D HN 0.381 nan 8.370 nan 0.000 0.460 13 S N 0.180 115.773 115.700 -0.178 0.000 2.368 13 S HA -0.102 4.370 4.470 0.003 0.000 0.224 13 S C 2.045 176.523 174.600 -0.203 0.000 1.029 13 S CA 1.333 59.440 58.200 -0.154 0.000 0.988 13 S CB -0.109 63.027 63.200 -0.107 0.000 0.838 13 S HN 0.236 nan 8.310 nan 0.000 0.462 14 A N 1.256 123.883 122.820 -0.322 0.000 2.019 14 A HA 0.105 4.427 4.320 0.003 0.000 0.219 14 A C 2.091 179.481 177.584 -0.324 0.000 1.164 14 A CA 1.090 52.882 52.037 -0.409 0.000 0.644 14 A CB -0.574 17.890 19.000 -0.893 0.000 0.805 14 A HN 0.588 nan 8.150 nan 0.000 0.449 15 L N -1.060 119.906 121.223 -0.430 0.000 2.418 15 L HA 0.033 4.375 4.340 0.003 0.000 0.218 15 L C 1.696 178.439 176.870 -0.212 0.000 1.125 15 L CA 0.575 55.174 54.840 -0.402 0.000 0.835 15 L CB -0.418 41.243 42.059 -0.663 0.000 0.953 15 L HN 0.403 nan 8.230 nan 0.000 0.454 16 A N 0.391 123.110 122.820 -0.168 0.000 3.091 16 A HA 0.225 4.548 4.320 0.003 0.000 0.264 16 A C 1.047 178.597 177.584 -0.056 0.000 1.673 16 A CA 0.052 52.031 52.037 -0.097 0.000 1.362 16 A CB -0.537 18.411 19.000 -0.087 0.000 1.137 16 A HN 0.332 nan 8.150 nan 0.000 0.617 17 S N -0.195 115.481 115.700 -0.040 0.000 2.651 17 S HA 0.490 4.962 4.470 0.003 0.000 0.246 17 S C 1.103 175.705 174.600 0.003 0.000 1.039 17 S CA 0.428 58.625 58.200 -0.006 0.000 1.013 17 S CB -0.592 62.617 63.200 0.015 0.000 0.861 17 S HN 2.009 nan 8.310 nan 0.000 0.485 18 G N 2.839 111.637 108.800 -0.003 0.000 2.634 18 G HA2 -0.349 3.614 3.960 0.003 0.000 0.309 18 G HA3 -0.349 3.614 3.960 0.003 0.000 0.309 18 G C 0.227 175.133 174.900 0.011 0.000 1.265 18 G CA 0.702 45.804 45.100 0.004 0.000 0.998 18 G HN 0.453 nan 8.290 nan 0.000 0.551 19 D N 1.688 122.097 120.400 0.015 0.000 2.340 19 D HA 0.084 4.726 4.640 0.003 0.000 0.220 19 D C 1.352 177.667 176.300 0.024 0.000 1.039 19 D CA 0.892 54.903 54.000 0.019 0.000 0.866 19 D CB 0.005 40.814 40.800 0.016 0.000 0.913 19 D HN 0.655 nan 8.370 nan 0.000 0.523 20 K N 0.392 120.808 120.400 0.027 0.000 2.202 20 K HA 0.206 4.528 4.320 0.003 0.000 0.264 20 K C 0.049 176.669 176.600 0.033 0.000 1.010 20 K CA -0.730 55.576 56.287 0.031 0.000 0.940 20 K CB 1.172 33.694 32.500 0.035 0.000 0.983 20 K HN -0.208 nan 8.250 nan 0.000 0.475 21 L N 2.632 123.870 121.223 0.026 0.000 2.416 21 L HA 0.237 4.579 4.340 0.003 0.000 0.272 21 L C -1.120 175.740 176.870 -0.015 0.000 1.161 21 L CA 0.107 54.957 54.840 0.016 0.000 0.845 21 L CB 1.105 43.163 42.059 -0.002 0.000 1.119 21 L HN 0.549 nan 8.230 nan 0.000 0.464 22 V N 5.846 125.769 119.914 0.014 0.000 2.444 22 V HA 0.456 4.579 4.120 0.003 0.000 0.294 22 V C -0.601 175.461 176.094 -0.054 0.000 1.022 22 V CA -0.664 61.649 62.300 0.022 0.000 0.850 22 V CB 1.875 33.771 31.823 0.122 0.000 0.992 22 V HN 0.545 nan 8.190 nan 0.000 0.426 23 V N 5.756 125.484 119.914 -0.310 0.000 2.384 23 V HA 0.504 4.626 4.120 0.003 0.000 0.287 23 V C -0.271 175.725 176.094 -0.164 0.000 1.020 23 V CA -0.615 61.385 62.300 -0.500 0.000 0.850 23 V CB 1.857 33.074 31.823 -1.010 0.000 0.987 23 V HN 0.594 nan 8.190 nan 0.000 0.436 24 V N 3.365 123.255 119.914 -0.040 0.000 2.357 24 V HA 0.373 4.495 4.120 0.003 0.000 0.284 24 V C -0.296 175.802 176.094 0.007 0.000 1.018 24 V CA -0.556 61.774 62.300 0.050 0.000 0.841 24 V CB 1.765 33.660 31.823 0.119 0.000 0.991 24 V HN 0.879 nan 8.190 nan 0.000 0.437 25 D N 4.290 124.696 120.400 0.010 0.000 2.365 25 D HA 0.273 4.915 4.640 0.003 0.000 0.237 25 D C -0.676 175.691 176.300 0.113 0.000 1.190 25 D CA -0.177 53.880 54.000 0.095 0.000 0.867 25 D CB 0.379 41.229 40.800 0.084 0.000 1.050 25 D HN 0.288 nan 8.370 nan 0.000 0.491 26 F N 5.112 125.161 119.950 0.165 0.000 2.421 26 F HA 0.328 4.856 4.527 0.003 0.000 0.358 26 F C 0.297 176.182 175.800 0.141 0.000 1.115 26 F CA -0.616 57.458 58.000 0.123 0.000 1.160 26 F CB 0.340 39.365 39.000 0.041 0.000 1.123 26 F HN 0.231 nan 8.300 nan 0.000 0.508 27 F N 1.458 121.424 119.950 0.027 0.000 2.675 27 F HA 0.969 5.497 4.527 0.003 0.000 0.324 27 F C -1.245 174.425 175.800 -0.216 0.000 1.106 27 F CA -1.466 56.478 58.000 -0.094 0.000 0.970 27 F CB 1.179 40.121 39.000 -0.097 0.000 1.385 27 F HN 0.426 nan 8.300 nan 0.000 0.489 28 A N 0.183 122.649 122.820 -0.589 0.000 2.469 28 A HA 0.539 4.861 4.320 0.003 0.000 0.299 28 A C 0.479 177.799 177.584 -0.440 0.000 1.098 28 A CA -0.139 51.360 52.037 -0.897 0.000 0.737 28 A CB 1.010 18.921 19.000 -1.814 0.000 1.312 28 A HN 1.195 nan 8.150 nan 0.000 0.414 29 T N -2.654 111.751 114.554 -0.249 0.000 2.962 29 T HA -0.149 4.203 4.350 0.003 0.000 0.270 29 T C 1.138 175.879 174.700 0.070 0.000 1.088 29 T CA 1.964 64.089 62.100 0.042 0.000 1.127 29 T CB -0.450 68.479 68.868 0.102 0.000 0.883 29 T HN 1.160 nan 8.240 nan 0.000 0.493 30 W N 0.604 121.946 121.300 0.069 0.000 3.139 30 W HA 0.502 5.164 4.660 0.003 0.000 0.260 30 W C 0.545 177.102 176.519 0.063 0.000 1.312 30 W CA -1.821 55.556 57.345 0.053 0.000 1.606 30 W CB -0.850 28.628 29.460 0.030 0.000 1.118 30 W HN 0.227 nan 8.180 nan 0.000 0.675 31 C N 3.649 122.734 119.300 -0.358 0.000 2.383 31 C HA 0.578 5.040 4.460 0.003 0.000 0.350 31 C C 2.158 177.142 174.990 -0.009 0.000 1.173 31 C CA 0.442 59.321 59.018 -0.232 0.000 1.645 31 C CB -0.778 26.720 27.740 -0.404 0.000 2.221 31 C HN 0.621 nan 8.230 nan 0.000 0.528 32 G N 6.678 115.522 108.800 0.074 0.000 2.459 32 G HA2 -0.112 3.850 3.960 0.003 0.000 0.217 32 G HA3 -0.112 3.850 3.960 0.003 0.000 0.217 32 G C -0.614 174.309 174.900 0.039 0.000 1.183 32 G CA 1.055 46.193 45.100 0.063 0.000 0.776 32 G HN 0.623 nan 8.290 nan 0.000 0.552 33 P HA -0.019 nan 4.420 nan 0.000 0.218 33 P C 1.837 179.153 177.300 0.028 0.000 1.148 33 P CA 0.868 63.991 63.100 0.038 0.000 0.822 33 P CB -0.125 31.606 31.700 0.052 0.000 0.784 34 C N 0.014 119.329 119.300 0.024 0.000 2.398 34 C HA -0.163 4.299 4.460 0.003 0.000 0.276 34 C C 2.462 177.438 174.990 -0.022 0.000 1.222 34 C CA 1.024 60.054 59.018 0.020 0.000 1.746 34 C CB -1.400 26.372 27.740 0.055 0.000 2.039 34 C HN 0.307 nan 8.230 nan 0.000 0.470 35 K N 0.202 120.590 120.400 -0.020 0.000 2.097 35 K HA -0.076 4.246 4.320 0.003 0.000 0.205 35 K C 2.105 178.682 176.600 -0.039 0.000 1.050 35 K CA 1.205 57.467 56.287 -0.041 0.000 0.938 35 K CB -0.298 32.191 32.500 -0.018 0.000 0.718 35 K HN 0.529 nan 8.250 nan 0.000 0.442 36 M N 0.393 119.982 119.600 -0.018 0.000 2.144 36 M HA -0.190 4.293 4.480 0.003 0.000 0.260 36 M C 2.235 178.513 176.300 -0.036 0.000 1.067 36 M CA 1.582 56.871 55.300 -0.018 0.000 1.095 36 M CB -0.158 32.443 32.600 0.001 0.000 1.365 36 M HN 0.191 nan 8.290 nan 0.000 0.406 37 I N -0.718 119.832 120.570 -0.034 0.000 3.783 37 I HA 0.009 4.181 4.170 0.003 0.000 0.310 37 I C 2.223 178.287 176.117 -0.088 0.000 1.274 37 I CA 0.101 61.373 61.300 -0.046 0.000 1.294 37 I CB 0.022 38.026 38.000 0.007 0.000 1.051 37 I HN 0.123 nan 8.210 nan 0.000 0.435 38 A N 2.152 124.912 122.820 -0.100 0.000 1.917 38 A HA -0.138 4.184 4.320 0.003 0.000 0.219 38 A C -0.187 177.303 177.584 -0.157 0.000 1.182 38 A CA 1.806 53.759 52.037 -0.139 0.000 0.633 38 A CB -1.979 16.918 19.000 -0.172 0.000 0.819 38 A HN 0.318 nan 8.150 nan 0.000 0.448 39 P HA -0.167 nan 4.420 nan 0.000 0.216 39 P C 1.811 178.969 177.300 -0.236 0.000 1.150 39 P CA 1.355 64.357 63.100 -0.162 0.000 0.837 39 P CB -0.171 31.452 31.700 -0.128 0.000 0.786 40 M N -1.320 118.106 119.600 -0.291 0.000 2.132 40 M HA -0.116 4.366 4.480 0.003 0.000 0.263 40 M C 1.880 177.732 176.300 -0.746 0.000 1.065 40 M CA 1.770 56.749 55.300 -0.535 0.000 1.122 40 M CB -0.460 31.842 32.600 -0.496 0.000 1.365 40 M HN -0.152 nan 8.290 nan 0.000 0.411 41 I N -0.028 120.312 120.570 -0.385 0.000 2.286 41 I HA -0.276 3.896 4.170 0.003 0.000 0.248 41 I C 2.291 178.264 176.117 -0.239 0.000 1.115 41 I CA 1.224 62.425 61.300 -0.167 0.000 1.392 41 I CB -0.479 37.527 38.000 0.010 0.000 1.065 41 I HN 0.324 nan 8.210 nan 0.000 0.418 42 E N 1.756 121.811 120.200 -0.242 0.000 2.077 42 E HA -0.273 4.079 4.350 0.003 0.000 0.193 42 E C 2.053 178.510 176.600 -0.239 0.000 0.989 42 E CA 1.658 57.922 56.400 -0.225 0.000 0.800 42 E CB -0.150 29.446 29.700 -0.173 0.000 0.746 42 E HN 0.339 nan 8.360 nan 0.000 0.452 43 K N -0.892 119.352 120.400 -0.260 0.000 2.026 43 K HA -0.147 4.175 4.320 0.003 0.000 0.208 43 K C 1.894 178.438 176.600 -0.094 0.000 1.048 43 K CA 1.527 57.690 56.287 -0.208 0.000 0.929 43 K CB -0.381 31.975 32.500 -0.240 0.000 0.713 43 K HN 0.074 nan 8.250 nan 0.000 0.439 44 F N 1.219 121.076 119.950 -0.154 0.000 2.120 44 F HA -0.129 4.399 4.527 0.001 0.000 0.300 44 F C 2.518 178.080 175.800 -0.396 0.000 1.095 44 F CA 0.952 58.898 58.000 -0.089 0.000 1.249 44 F CB -1.305 37.688 39.000 -0.011 0.000 0.995 44 F HN 0.185 nan 8.300 nan 0.000 0.480 45 A N -0.362 122.053 122.820 -0.674 0.000 1.972 45 A HA -0.191 4.132 4.320 0.003 0.000 0.219 45 A C 2.145 179.575 177.584 -0.257 0.000 1.169 45 A CA 1.775 53.289 52.037 -0.872 0.000 0.635 45 A CB -0.641 17.943 19.000 -0.693 0.000 0.810 45 A HN 0.474 nan 8.150 nan 0.000 0.446 46 E N -0.792 119.304 120.200 -0.173 0.000 2.122 46 E HA -0.117 4.236 4.350 0.003 0.000 0.190 46 E C 2.249 178.795 176.600 -0.091 0.000 0.977 46 E CA 0.795 57.134 56.400 -0.101 0.000 0.820 46 E CB -0.157 29.484 29.700 -0.098 0.000 0.770 46 E HN 0.707 nan 8.360 nan 0.000 0.462 47 Q N 0.006 119.735 119.800 -0.118 0.000 2.079 47 Q HA -0.109 4.233 4.340 0.003 0.000 0.200 47 Q C 0.182 175.961 176.000 -0.368 0.000 0.974 47 Q CA 1.082 56.717 55.803 -0.280 0.000 0.840 47 Q CB 0.054 28.533 28.738 -0.430 0.000 0.898 47 Q HN 0.339 nan 8.270 nan 0.000 0.430 48 Y N 0.519 120.854 120.300 0.059 0.000 2.888 48 Y HA 0.124 4.676 4.550 0.002 0.000 0.341 48 Y C 1.049 177.042 175.900 0.155 0.000 1.241 48 Y CA -0.531 57.645 58.100 0.127 0.000 1.440 48 Y CB 0.310 38.904 38.460 0.223 0.000 1.517 48 Y HN 0.085 nan 8.280 nan 0.000 0.518 49 S N -1.865 113.934 115.700 0.165 0.000 2.547 49 S HA -0.134 4.338 4.470 0.003 0.000 0.235 49 S C 1.010 175.692 174.600 0.137 0.000 0.980 49 S CA 0.849 59.124 58.200 0.124 0.000 0.941 49 S CB 0.050 63.281 63.200 0.051 0.000 0.763 49 S HN 0.546 nan 8.310 nan 0.000 0.532 50 D N 1.791 122.290 120.400 0.165 0.000 2.347 50 D HA 0.302 4.944 4.640 0.003 0.000 0.213 50 D C 0.757 177.129 176.300 0.120 0.000 0.985 50 D CA 0.521 54.596 54.000 0.124 0.000 0.879 50 D CB 0.245 41.113 40.800 0.113 0.000 0.919 50 D HN 0.572 nan 8.370 nan 0.000 0.526 51 A N 0.445 123.372 122.820 0.178 0.000 2.320 51 A HA 0.708 5.030 4.320 0.003 0.000 0.334 51 A C -0.517 177.129 177.584 0.103 0.000 1.147 51 A CA -0.515 51.579 52.037 0.094 0.000 0.820 51 A CB 1.515 20.541 19.000 0.043 0.000 1.218 51 A HN 0.055 nan 8.150 nan 0.000 0.482 52 A N 0.878 123.663 122.820 -0.059 0.000 2.304 52 A HA 0.748 5.070 4.320 0.003 0.000 0.323 52 A C -1.144 176.200 177.584 -0.401 0.000 1.195 52 A CA -0.295 51.661 52.037 -0.134 0.000 0.826 52 A CB 0.127 19.073 19.000 -0.091 0.000 1.184 52 A HN 0.609 nan 8.150 nan 0.000 0.496 53 F N 1.279 120.926 119.950 -0.505 0.000 2.469 53 F HA 0.694 5.222 4.527 0.002 0.000 0.332 53 F C -0.391 175.016 175.800 -0.655 0.000 1.103 53 F CA -0.080 57.684 58.000 -0.394 0.000 0.979 53 F CB 1.699 40.598 39.000 -0.169 0.000 1.137 53 F HN 0.555 nan 8.300 nan 0.000 0.463 54 Y N 0.624 120.981 120.300 0.095 0.000 2.615 54 Y HA 0.530 5.082 4.550 0.003 0.000 0.341 54 Y C -0.771 175.132 175.900 0.005 0.000 1.089 54 Y CA -1.541 56.580 58.100 0.036 0.000 1.049 54 Y CB 2.210 40.666 38.460 -0.008 0.000 1.296 54 Y HN 0.393 nan 8.280 nan 0.000 0.470 55 K N 1.765 122.272 120.400 0.180 0.000 2.371 55 K HA 0.803 5.125 4.320 0.003 0.000 0.251 55 K C -2.062 174.644 176.600 0.176 0.000 0.934 55 K CA -0.847 55.520 56.287 0.132 0.000 0.798 55 K CB 2.948 35.435 32.500 -0.022 0.000 1.204 55 K HN 0.739 nan 8.250 nan 0.000 0.427 56 L N 2.163 123.453 121.223 0.112 0.000 2.406 56 L HA 0.318 4.660 4.340 0.003 0.000 0.272 56 L C -1.343 175.381 176.870 -0.244 0.000 0.980 56 L CA -0.648 54.135 54.840 -0.095 0.000 0.831 56 L CB 1.885 43.671 42.059 -0.455 0.000 1.253 56 L HN 0.810 nan 8.230 nan 0.000 0.406 57 D N 3.817 123.975 120.400 -0.404 0.000 2.352 57 D HA 0.054 4.696 4.640 0.003 0.000 0.245 57 D C 1.299 177.372 176.300 -0.379 0.000 1.224 57 D CA -0.121 53.391 54.000 -0.813 0.000 0.879 57 D CB 1.734 42.201 40.800 -0.555 0.000 1.057 57 D HN 0.482 nan 8.370 nan 0.000 0.491 58 V N 1.849 121.573 119.914 -0.316 0.000 2.688 58 V HA -0.185 3.937 4.120 0.003 0.000 0.256 58 V C 1.175 177.236 176.094 -0.055 0.000 1.084 58 V CA 1.511 63.758 62.300 -0.088 0.000 1.103 58 V CB -0.197 31.609 31.823 -0.027 0.000 0.688 58 V HN 0.353 nan 8.190 nan 0.000 0.480 59 D N 0.184 120.535 120.400 -0.083 0.000 2.249 59 D HA -0.068 4.574 4.640 0.003 0.000 0.205 59 D C 2.109 178.396 176.300 -0.023 0.000 0.962 59 D CA 1.502 55.504 54.000 0.003 0.000 0.860 59 D CB 0.228 41.069 40.800 0.068 0.000 0.955 59 D HN 0.805 nan 8.370 nan 0.000 0.505 60 E N 0.532 120.691 120.200 -0.068 0.000 2.086 60 E HA -0.058 4.295 4.350 0.003 0.000 0.190 60 E C 0.258 176.832 176.600 -0.043 0.000 0.975 60 E CA 0.620 56.990 56.400 -0.049 0.000 0.813 60 E CB 0.578 30.241 29.700 -0.061 0.000 0.768 60 E HN -0.095 nan 8.360 nan 0.000 0.457 61 V N 2.733 122.612 119.914 -0.058 0.000 2.446 61 V HA 0.095 4.217 4.120 0.003 0.000 0.257 61 V C 0.863 176.934 176.094 -0.039 0.000 1.036 61 V CA 0.221 62.490 62.300 -0.052 0.000 1.196 61 V CB 0.454 32.232 31.823 -0.075 0.000 1.446 61 V HN 0.267 nan 8.190 nan 0.000 0.558 62 S N 0.481 116.166 115.700 -0.024 0.000 2.453 62 S HA -0.165 4.307 4.470 0.003 0.000 0.231 62 S C 1.636 176.223 174.600 -0.021 0.000 1.005 62 S CA 1.124 59.318 58.200 -0.011 0.000 0.949 62 S CB -0.199 63.001 63.200 0.000 0.000 0.774 62 S HN 0.768 nan 8.310 nan 0.000 0.510 63 D N 2.223 122.604 120.400 -0.031 0.000 2.117 63 D HA -0.109 4.533 4.640 0.003 0.000 0.197 63 D C 1.910 178.172 176.300 -0.063 0.000 0.987 63 D CA 1.100 55.078 54.000 -0.038 0.000 0.829 63 D CB -0.841 39.940 40.800 -0.032 0.000 0.961 63 D HN 0.412 nan 8.370 nan 0.000 0.460 64 V N 1.329 121.183 119.914 -0.101 0.000 2.379 64 V HA -0.110 4.012 4.120 0.003 0.000 0.245 64 V C 2.892 178.928 176.094 -0.097 0.000 1.044 64 V CA 1.586 63.768 62.300 -0.197 0.000 1.036 64 V CB -0.845 30.709 31.823 -0.448 0.000 0.664 64 V HN 0.385 nan 8.190 nan 0.000 0.453 65 A N -0.639 122.186 122.820 0.008 0.000 1.940 65 A HA -0.299 4.023 4.320 0.003 0.000 0.219 65 A C 2.158 179.664 177.584 -0.130 0.000 1.176 65 A CA 2.031 54.047 52.037 -0.035 0.000 0.631 65 A CB -0.425 18.613 19.000 0.062 0.000 0.814 65 A HN 0.642 nan 8.150 nan 0.000 0.446 66 Q N -0.601 119.155 119.800 -0.072 0.000 2.123 66 Q HA -0.072 4.270 4.340 0.003 0.000 0.199 66 Q C 1.978 177.940 176.000 -0.063 0.000 0.966 66 Q CA 1.331 57.097 55.803 -0.062 0.000 0.845 66 Q CB -0.121 28.596 28.738 -0.035 0.000 0.907 66 Q HN 0.611 nan 8.270 nan 0.000 0.439 67 K N 0.306 120.671 120.400 -0.058 0.000 2.211 67 K HA -0.022 4.300 4.320 0.003 0.000 0.203 67 K C 1.695 178.277 176.600 -0.029 0.000 1.050 67 K CA 1.018 57.286 56.287 -0.031 0.000 0.945 67 K CB 0.057 32.548 32.500 -0.015 0.000 0.732 67 K HN 0.081 nan 8.250 nan 0.000 0.451 68 A N 1.013 123.784 122.820 -0.081 0.000 2.251 68 A HA -0.014 4.308 4.320 0.003 0.000 0.209 68 A C -0.145 177.345 177.584 -0.158 0.000 1.187 68 A CA 0.176 52.152 52.037 -0.102 0.000 0.823 68 A CB -0.200 18.669 19.000 -0.218 0.000 0.846 68 A HN 0.374 nan 8.150 nan 0.000 0.486 69 E N -0.958 119.163 120.200 -0.132 0.000 2.476 69 E HA -0.143 4.209 4.350 0.003 0.000 0.251 69 E C -0.541 175.974 176.600 -0.142 0.000 1.130 69 E CA 0.377 56.714 56.400 -0.106 0.000 0.736 69 E CB -2.117 27.546 29.700 -0.061 0.000 1.298 69 E HN 0.324 nan 8.360 nan 0.000 0.400 70 V N 1.000 120.778 119.914 -0.226 0.000 2.572 70 V HA 0.010 4.132 4.120 0.003 0.000 0.291 70 V C 1.247 177.279 176.094 -0.105 0.000 1.039 70 V CA 0.971 63.129 62.300 -0.237 0.000 1.055 70 V CB 1.653 33.236 31.823 -0.400 0.000 0.969 70 V HN 0.316 nan 8.190 nan 0.000 0.482 71 S N 2.243 117.910 115.700 -0.056 0.000 2.566 71 S HA 0.141 4.613 4.470 0.003 0.000 0.234 71 S C 0.629 175.244 174.600 0.026 0.000 1.075 71 S CA 0.297 58.490 58.200 -0.011 0.000 0.926 71 S CB 0.511 63.707 63.200 -0.006 0.000 0.811 71 S HN 0.865 nan 8.310 nan 0.000 0.518 72 S N 1.341 117.060 115.700 0.030 0.000 2.627 72 S HA 0.780 5.253 4.470 0.003 0.000 0.283 72 S C -1.001 173.637 174.600 0.063 0.000 1.127 72 S CA -0.984 57.255 58.200 0.065 0.000 0.863 72 S CB 1.406 64.645 63.200 0.065 0.000 1.121 72 S HN 0.019 nan 8.310 nan 0.000 0.479 73 M N 2.059 121.704 119.600 0.075 0.000 2.436 73 M HA 0.578 5.060 4.480 0.003 0.000 0.331 73 M C -2.765 173.574 176.300 0.066 0.000 1.135 73 M CA -2.621 52.712 55.300 0.056 0.000 0.987 73 M CB 0.622 33.203 32.600 -0.033 0.000 1.687 73 M HN 0.530 nan 8.290 nan 0.000 0.445 74 P HA 0.409 nan 4.420 nan 0.000 0.279 74 P C -0.890 176.490 177.300 0.132 0.000 1.252 74 P CA -0.192 62.981 63.100 0.122 0.000 0.811 74 P CB 0.935 32.712 31.700 0.128 0.000 1.035 75 T N 2.206 116.868 114.554 0.179 0.000 2.879 75 T HA 0.379 4.731 4.350 0.003 0.000 0.290 75 T C -0.515 174.337 174.700 0.253 0.000 0.993 75 T CA -0.452 61.746 62.100 0.163 0.000 0.975 75 T CB 0.502 69.406 68.868 0.061 0.000 0.981 75 T HN 0.175 nan 8.240 nan 0.000 0.439 76 L N 4.807 126.147 121.223 0.194 0.000 2.280 76 L HA 0.575 4.917 4.340 0.003 0.000 0.287 76 L C -0.215 176.668 176.870 0.022 0.000 1.023 76 L CA -0.509 54.390 54.840 0.099 0.000 0.819 76 L CB 1.172 43.273 42.059 0.071 0.000 1.212 76 L HN 0.607 nan 8.230 nan 0.000 0.420 77 I N 3.113 123.659 120.570 -0.039 0.000 2.460 77 I HA 0.362 4.534 4.170 0.003 0.000 0.298 77 I C -0.734 175.054 176.117 -0.549 0.000 0.989 77 I CA -0.553 60.657 61.300 -0.149 0.000 1.173 77 I CB 1.597 39.578 38.000 -0.032 0.000 1.338 77 I HN 0.288 nan 8.210 nan 0.000 0.456 78 F N 4.929 124.675 119.950 -0.340 0.000 2.426 78 F HA 0.490 5.021 4.527 0.006 0.000 0.348 78 F C -0.435 175.117 175.800 -0.413 0.000 1.124 78 F CA -0.561 57.270 58.000 -0.281 0.000 1.008 78 F CB 0.845 39.732 39.000 -0.189 0.000 1.139 78 F HN 0.223 nan 8.300 nan 0.000 0.452 79 Y N 2.269 122.611 120.300 0.069 0.000 2.468 79 Y HA 0.632 5.185 4.550 0.006 0.000 0.342 79 Y C -0.153 175.760 175.900 0.022 0.000 1.021 79 Y CA -1.118 57.005 58.100 0.038 0.000 1.079 79 Y CB 1.937 40.388 38.460 -0.015 0.000 1.226 79 Y HN 0.259 nan 8.280 nan 0.000 0.460 80 K N 1.183 121.687 120.400 0.174 0.000 2.565 80 K HA 0.392 4.714 4.320 0.003 0.000 0.249 80 K C 0.166 176.812 176.600 0.077 0.000 0.958 80 K CA -0.184 56.160 56.287 0.094 0.000 0.806 80 K CB 1.752 34.287 32.500 0.058 0.000 1.194 80 K HN 0.893 nan 8.250 nan 0.000 0.434 81 G N 1.296 110.125 108.800 0.048 0.000 2.179 81 G HA2 -0.290 3.672 3.960 0.003 0.000 0.257 81 G HA3 -0.290 3.672 3.960 0.003 0.000 0.257 81 G C 0.749 175.663 174.900 0.023 0.000 1.010 81 G CA 1.041 46.157 45.100 0.027 0.000 0.736 81 G HN 1.239 nan 8.290 nan 0.000 0.513 82 G N -1.651 107.165 108.800 0.026 0.000 2.148 82 G HA2 -0.244 3.718 3.960 0.003 0.000 0.254 82 G HA3 -0.244 3.718 3.960 0.003 0.000 0.254 82 G C 0.162 175.111 174.900 0.081 0.000 0.981 82 G CA 1.204 46.292 45.100 -0.020 0.000 0.670 82 G HN 1.123 nan 8.290 nan 0.000 0.528 83 K N 0.243 120.745 120.400 0.170 0.000 2.324 83 K HA 0.458 4.780 4.320 0.003 0.000 0.253 83 K C -0.018 176.725 176.600 0.239 0.000 0.932 83 K CA -0.810 55.598 56.287 0.201 0.000 0.799 83 K CB 2.132 34.693 32.500 0.101 0.000 1.154 83 K HN 0.292 nan 8.250 nan 0.000 0.425 84 E N 2.085 122.403 120.200 0.197 0.000 2.417 84 E HA -0.030 4.322 4.350 0.003 0.000 0.261 84 E C 0.588 177.173 176.600 -0.026 0.000 1.000 84 E CA -0.223 56.141 56.400 -0.059 0.000 0.919 84 E CB 0.649 30.314 29.700 -0.059 0.000 0.955 84 E HN 0.491 nan 8.360 nan 0.000 0.455 85 V N 0.971 120.857 119.914 -0.048 0.000 3.431 85 V HA 0.292 4.414 4.120 0.003 0.000 0.253 85 V C 0.743 176.810 176.094 -0.044 0.000 1.184 85 V CA 0.778 63.062 62.300 -0.026 0.000 1.104 85 V CB 0.512 32.325 31.823 -0.016 0.000 0.799 85 V HN 0.658 nan 8.190 nan 0.000 0.462 86 T N 0.307 114.842 114.554 -0.031 0.000 2.652 86 T HA 0.496 4.848 4.350 0.003 0.000 0.303 86 T C -1.990 172.764 174.700 0.089 0.000 1.738 86 T CA -0.453 61.630 62.100 -0.028 0.000 0.969 86 T CB 1.616 70.409 68.868 -0.125 0.000 1.778 86 T HN 0.930 nan 8.240 nan 0.000 0.494 87 R N 0.526 121.084 120.500 0.096 0.000 2.692 87 R HA 0.755 5.097 4.340 0.003 0.000 0.269 87 R C -2.158 174.240 176.300 0.162 0.000 1.030 87 R CA -0.819 55.410 56.100 0.215 0.000 0.882 87 R CB 1.098 31.455 30.300 0.095 0.000 1.250 87 R HN 0.396 nan 8.270 nan 0.000 0.465 88 V N 1.860 121.926 119.914 0.254 0.000 2.409 88 V HA 0.366 4.488 4.120 0.003 0.000 0.291 88 V C -0.361 175.819 176.094 0.142 0.000 1.020 88 V CA -0.799 61.607 62.300 0.176 0.000 0.848 88 V CB 1.803 33.767 31.823 0.234 0.000 0.990 88 V HN 0.534 nan 8.190 nan 0.000 0.430 89 V N 4.396 124.365 119.914 0.092 0.000 2.370 89 V HA 0.938 5.060 4.120 0.003 0.000 0.279 89 V C 0.584 176.725 176.094 0.078 0.000 1.029 89 V CA 0.412 62.758 62.300 0.077 0.000 0.870 89 V CB 0.700 32.552 31.823 0.049 0.000 0.984 89 V HN 1.303 nan 8.190 nan 0.000 0.451 90 G N 3.985 112.837 108.800 0.087 0.000 2.539 90 G HA2 0.319 4.281 3.960 0.003 0.000 0.686 90 G HA3 0.319 4.281 3.960 0.003 0.000 0.686 90 G C -0.241 174.713 174.900 0.090 0.000 1.258 90 G CA -0.448 44.699 45.100 0.080 0.000 0.846 90 G HN 1.471 nan 8.290 nan 0.000 0.647 91 A N 1.051 123.918 122.820 0.079 0.000 2.981 91 A HA 0.528 4.850 4.320 0.003 0.000 0.280 91 A C 0.619 178.252 177.584 0.082 0.000 1.743 91 A CA 0.215 52.299 52.037 0.079 0.000 1.430 91 A CB -0.354 18.681 19.000 0.058 0.000 1.085 91 A HN 0.974 nan 8.150 nan 0.000 0.597 92 N N 2.854 121.617 118.700 0.104 0.000 2.626 92 N HA 0.317 5.059 4.740 0.003 0.000 0.249 92 N C -2.329 173.267 175.510 0.143 0.000 1.021 92 N CA -1.995 51.117 53.050 0.102 0.000 0.886 92 N CB 1.713 40.252 38.487 0.085 0.000 1.149 92 N HN 0.070 nan 8.380 nan 0.000 0.517 93 P HA -0.122 nan 4.420 nan 0.000 0.213 93 P C 1.017 178.472 177.300 0.259 0.000 1.170 93 P CA 1.594 64.833 63.100 0.232 0.000 0.902 93 P CB 0.307 32.101 31.700 0.157 0.000 0.789 94 A N -0.083 122.831 122.820 0.158 0.000 1.883 94 A HA -0.194 4.129 4.320 0.003 0.000 0.217 94 A C 2.374 179.989 177.584 0.051 0.000 1.186 94 A CA 2.574 54.672 52.037 0.102 0.000 0.624 94 A CB -1.727 17.313 19.000 0.066 0.000 0.822 94 A HN 0.206 nan 8.150 nan 0.000 0.444 95 A N -0.204 122.648 122.820 0.052 0.000 1.908 95 A HA -0.110 4.213 4.320 0.003 0.000 0.218 95 A C 2.144 179.728 177.584 0.001 0.000 1.181 95 A CA 1.617 53.662 52.037 0.013 0.000 0.627 95 A CB -0.654 18.367 19.000 0.035 0.000 0.818 95 A HN 0.517 nan 8.150 nan 0.000 0.445 96 I N -0.525 120.111 120.570 0.110 0.000 2.179 96 I HA -0.288 3.884 4.170 0.003 0.000 0.242 96 I C 2.555 178.630 176.117 -0.069 0.000 1.088 96 I CA 1.933 63.341 61.300 0.180 0.000 1.357 96 I CB -0.276 37.960 38.000 0.394 0.000 1.051 96 I HN 0.384 nan 8.210 nan 0.000 0.409 97 K N 0.756 121.034 120.400 -0.204 0.000 2.032 97 K HA -0.258 4.064 4.320 0.003 0.000 0.209 97 K C 2.193 178.595 176.600 -0.330 0.000 1.048 97 K CA 1.682 57.681 56.287 -0.480 0.000 0.927 97 K CB -0.087 32.255 32.500 -0.264 0.000 0.712 97 K HN 0.361 nan 8.250 nan 0.000 0.441 98 Q N -0.359 119.317 119.800 -0.206 0.000 2.084 98 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 98 Q C 2.166 177.988 176.000 -0.296 0.000 0.978 98 Q CA 1.491 57.176 55.803 -0.197 0.000 0.844 98 Q CB -0.170 28.486 28.738 -0.137 0.000 0.898 98 Q HN 0.445 nan 8.270 nan 0.000 0.426 99 A N 0.982 123.551 122.820 -0.418 0.000 1.902 99 A HA -0.173 4.149 4.320 0.003 0.000 0.217 99 A C 2.042 179.237 177.584 -0.647 0.000 1.181 99 A CA 1.153 52.762 52.037 -0.713 0.000 0.623 99 A CB -0.601 17.588 19.000 -1.352 0.000 0.818 99 A HN 0.287 nan 8.150 nan 0.000 0.443 100 I N -0.315 119.969 120.570 -0.475 0.000 2.163 100 I HA -0.237 3.935 4.170 0.003 0.000 0.240 100 I C 2.974 178.814 176.117 -0.462 0.000 1.081 100 I CA 1.061 62.121 61.300 -0.401 0.000 1.353 100 I CB -0.491 37.115 38.000 -0.655 0.000 1.054 100 I HN 0.322 nan 8.210 nan 0.000 0.407 101 A N 0.028 122.565 122.820 -0.471 0.000 1.986 101 A HA -0.214 4.108 4.320 0.003 0.000 0.220 101 A C 2.459 179.961 177.584 -0.138 0.000 1.171 101 A CA 2.303 54.207 52.037 -0.221 0.000 0.640 101 A CB -0.689 18.257 19.000 -0.090 0.000 0.811 101 A HN 0.401 nan 8.150 nan 0.000 0.451 102 S N -0.453 115.141 115.700 -0.178 0.000 2.436 102 S HA -0.064 4.408 4.470 0.003 0.000 0.228 102 S C 1.339 175.874 174.600 -0.109 0.000 1.014 102 S CA 1.406 59.526 58.200 -0.132 0.000 0.950 102 S CB -0.256 62.845 63.200 -0.164 0.000 0.784 102 S HN 0.805 nan 8.310 nan 0.000 0.504 103 N N -0.101 118.521 118.700 -0.129 0.000 2.197 103 N HA 0.211 4.953 4.740 0.003 0.000 0.201 103 N C 0.192 175.680 175.510 -0.037 0.000 1.148 103 N CA -0.082 52.923 53.050 -0.075 0.000 0.883 103 N CB 0.669 39.112 38.487 -0.073 0.000 1.012 103 N HN 0.064 nan 8.380 nan 0.000 0.507 104 V N 0.000 119.885 119.914 -0.048 0.000 2.409 104 V HA 0.000 4.122 4.120 0.003 0.000 0.244 104 V CA 0.000 62.306 62.300 0.010 0.000 1.235 104 V CB 0.000 31.858 31.823 0.059 0.000 1.184 104 V HN 0.000 nan 8.190 nan 0.000 0.556