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 3cto_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSISASEARQ RLFPLIEQVN TDHQPVRITS RAGDAVLMSA DDYDAWQETV DATA SEQUENCE YLLRSPENAR RLMEAVARDK AGHSAFTKSV DELREM 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 S N 1.000 116.694 115.700 -0.011 0.000 2.736 2 S HA 0.815 5.286 4.470 0.002 0.000 0.285 2 S C -0.940 173.652 174.600 -0.014 0.000 1.163 2 S CA -0.608 57.584 58.200 -0.014 0.000 1.025 2 S CB 1.044 64.236 63.200 -0.012 0.000 1.030 2 S HN 1.138 nan 8.310 nan 0.000 0.486 3 I N 0.288 120.847 120.570 -0.017 0.000 3.042 3 I HA 0.832 5.003 4.170 0.002 0.000 0.310 3 I C -0.092 176.013 176.117 -0.020 0.000 1.117 3 I CA -1.086 60.203 61.300 -0.018 0.000 1.003 3 I CB 2.095 40.084 38.000 -0.019 0.000 1.228 3 I HN 0.667 nan 8.210 nan 0.000 0.443 4 S N 2.372 118.061 115.700 -0.019 0.000 2.585 4 S HA 0.487 4.959 4.470 0.002 0.000 0.273 4 S C 1.192 175.777 174.600 -0.025 0.000 1.339 4 S CA -0.084 58.104 58.200 -0.020 0.000 1.028 4 S CB 1.527 64.716 63.200 -0.018 0.000 0.906 4 S HN 1.057 nan 8.310 nan 0.000 0.528 5 A N 2.362 125.166 122.820 -0.026 0.000 1.978 5 A HA -0.040 4.282 4.320 0.002 0.000 0.220 5 A C 2.319 179.883 177.584 -0.033 0.000 1.170 5 A CA 1.909 53.927 52.037 -0.032 0.000 0.636 5 A CB -1.432 17.550 19.000 -0.030 0.000 0.810 5 A HN 0.852 nan 8.150 nan 0.000 0.448 6 S N -0.148 115.535 115.700 -0.028 0.000 2.402 6 S HA -0.094 4.378 4.470 0.002 0.000 0.229 6 S C 1.709 176.292 174.600 -0.028 0.000 1.021 6 S CA 1.306 59.490 58.200 -0.027 0.000 0.974 6 S CB -0.173 63.014 63.200 -0.021 0.000 0.800 6 S HN 0.720 nan 8.310 nan 0.000 0.484 7 E N 1.396 121.580 120.200 -0.027 0.000 2.276 7 E HA 0.203 4.554 4.350 0.002 0.000 0.193 7 E C 2.116 178.695 176.600 -0.035 0.000 0.983 7 E CA 0.695 57.079 56.400 -0.026 0.000 0.861 7 E CB -0.386 29.302 29.700 -0.020 0.000 0.817 7 E HN 0.470 nan 8.360 nan 0.000 0.485 8 A N 2.054 124.849 122.820 -0.040 0.000 1.969 8 A HA -0.128 4.194 4.320 0.002 0.000 0.218 8 A C 2.244 179.785 177.584 -0.073 0.000 1.169 8 A CA 1.126 53.131 52.037 -0.053 0.000 0.635 8 A CB -0.479 18.491 19.000 -0.050 0.000 0.810 8 A HN 0.065 nan 8.150 nan 0.000 0.445 9 R N -0.332 120.128 120.500 -0.067 0.000 2.091 9 R HA -0.187 4.155 4.340 0.002 0.000 0.238 9 R C 2.354 178.601 176.300 -0.088 0.000 1.136 9 R CA 1.918 57.971 56.100 -0.079 0.000 0.959 9 R CB -0.210 30.055 30.300 -0.058 0.000 0.856 9 R HN 0.689 nan 8.270 nan 0.000 0.437 10 Q N -0.283 119.480 119.800 -0.063 0.000 2.083 10 Q HA -0.095 4.246 4.340 0.002 0.000 0.198 10 Q C 1.004 176.968 176.000 -0.061 0.000 0.969 10 Q CA 0.985 56.757 55.803 -0.052 0.000 0.838 10 Q CB 0.053 28.775 28.738 -0.028 0.000 0.900 10 Q HN 0.292 nan 8.270 nan 0.000 0.436 11 R N 0.785 121.250 120.500 -0.058 0.000 2.893 11 R HA 0.132 4.474 4.340 0.002 0.000 0.317 11 R C 1.163 177.421 176.300 -0.069 0.000 1.239 11 R CA -0.189 55.887 56.100 -0.040 0.000 1.128 11 R CB 0.194 30.483 30.300 -0.019 0.000 1.377 11 R HN 0.084 nan 8.270 nan 0.000 0.583 12 L N 0.130 121.254 121.223 -0.164 0.000 2.044 12 L HA -0.029 4.312 4.340 0.002 0.000 0.205 12 L C 1.460 178.231 176.870 -0.166 0.000 1.075 12 L CA 1.761 56.471 54.840 -0.217 0.000 0.747 12 L CB -0.371 41.485 42.059 -0.338 0.000 0.903 12 L HN 0.084 nan 8.230 nan 0.000 0.435 13 F N 0.758 120.699 119.950 -0.016 0.000 2.043 13 F HA -0.164 4.364 4.527 0.003 0.000 0.297 13 F C -0.075 175.714 175.800 -0.018 0.000 1.121 13 F CA 1.786 59.777 58.000 -0.016 0.000 1.199 13 F CB -2.754 36.239 39.000 -0.013 0.000 0.968 13 F HN 0.201 nan 8.300 nan 0.000 0.478 14 P HA -0.146 nan 4.420 nan 0.000 0.217 14 P C 1.970 179.292 177.300 0.036 0.000 1.150 14 P CA 1.545 64.692 63.100 0.078 0.000 0.832 14 P CB -0.209 31.524 31.700 0.055 0.000 0.787 15 L N -1.109 120.123 121.223 0.014 0.000 2.131 15 L HA -0.114 4.228 4.340 0.002 0.000 0.210 15 L C 2.699 179.564 176.870 -0.008 0.000 1.092 15 L CA 1.160 55.995 54.840 -0.008 0.000 0.759 15 L CB -0.752 41.291 42.059 -0.026 0.000 0.903 15 L HN -0.129 nan 8.230 nan 0.000 0.435 16 I N -0.494 120.083 120.570 0.011 0.000 2.439 16 I HA -0.229 3.943 4.170 0.002 0.000 0.251 16 I C 2.623 178.744 176.117 0.007 0.000 1.139 16 I CA 0.991 62.300 61.300 0.013 0.000 1.438 16 I CB -0.222 37.806 38.000 0.048 0.000 1.085 16 I HN 0.335 nan 8.210 nan 0.000 0.427 17 E N 1.173 121.386 120.200 0.023 0.000 2.077 17 E HA -0.320 4.031 4.350 0.002 0.000 0.193 17 E C 2.184 178.765 176.600 -0.031 0.000 0.989 17 E CA 1.475 57.877 56.400 0.003 0.000 0.800 17 E CB -0.050 29.662 29.700 0.019 0.000 0.746 17 E HN 0.505 nan 8.360 nan 0.000 0.452 18 Q N 0.269 120.053 119.800 -0.027 0.000 2.020 18 Q HA -0.145 4.197 4.340 0.002 0.000 0.202 18 Q C 2.272 178.222 176.000 -0.083 0.000 0.982 18 Q CA 1.757 57.535 55.803 -0.042 0.000 0.838 18 Q CB -0.031 28.693 28.738 -0.023 0.000 0.899 18 Q HN 0.242 nan 8.270 nan 0.000 0.423 19 V N 1.812 121.679 119.914 -0.077 0.000 2.392 19 V HA -0.230 3.892 4.120 0.002 0.000 0.249 19 V C 1.634 177.597 176.094 -0.218 0.000 1.059 19 V CA 1.895 64.136 62.300 -0.099 0.000 1.051 19 V CB -0.419 31.372 31.823 -0.053 0.000 0.658 19 V HN 0.460 nan 8.190 nan 0.000 0.455 20 N N -1.120 117.453 118.700 -0.212 0.000 2.336 20 N HA 0.002 4.744 4.740 0.002 0.000 0.189 20 N C 1.502 176.751 175.510 -0.435 0.000 1.113 20 N CA 0.894 53.760 53.050 -0.307 0.000 0.858 20 N CB 0.668 39.094 38.487 -0.102 0.000 0.970 20 N HN 0.465 nan 8.380 nan 0.000 0.471 21 T N 0.264 114.626 114.554 -0.320 0.000 2.988 21 T HA -0.060 4.292 4.350 0.002 0.000 0.240 21 T C 1.305 175.919 174.700 -0.143 0.000 1.014 21 T CA 0.792 62.783 62.100 -0.182 0.000 1.155 21 T CB 0.010 68.840 68.868 -0.063 0.000 0.872 21 T HN 0.308 nan 8.240 nan 0.000 0.440 22 D N 0.288 120.611 120.400 -0.129 0.000 2.346 22 D HA -0.078 4.564 4.640 0.002 0.000 0.206 22 D C 0.370 176.725 176.300 0.092 0.000 1.001 22 D CA 0.396 54.405 54.000 0.016 0.000 0.871 22 D CB -0.537 40.271 40.800 0.014 0.000 0.943 22 D HN 0.502 nan 8.370 nan 0.000 0.518 23 H N -0.544 118.538 119.070 0.021 0.000 2.936 23 H HA -0.119 4.438 4.556 0.002 0.000 0.276 23 H C -0.690 174.649 175.328 0.018 0.000 1.216 23 H CA 0.908 56.971 56.048 0.025 0.000 1.132 23 H CB -1.655 28.126 29.762 0.030 0.000 1.303 23 H HN 0.363 nan 8.280 nan 0.000 0.370 24 Q N 0.555 120.393 119.800 0.062 0.000 2.316 24 Q HA 0.407 4.748 4.340 0.002 0.000 0.264 24 Q C -2.163 173.846 176.000 0.014 0.000 0.987 24 Q CA -1.962 53.865 55.803 0.040 0.000 0.852 24 Q CB 1.806 30.561 28.738 0.028 0.000 1.287 24 Q HN 0.149 nan 8.270 nan 0.000 0.448 25 P HA 0.144 nan 4.420 nan 0.000 0.272 25 P C -0.709 176.585 177.300 -0.010 0.000 1.223 25 P CA -0.303 62.796 63.100 -0.002 0.000 0.784 25 P CB 0.703 32.400 31.700 -0.005 0.000 0.923 26 V N 3.626 123.529 119.914 -0.018 0.000 2.409 26 V HA 0.326 4.448 4.120 0.002 0.000 0.291 26 V C 0.397 176.477 176.094 -0.023 0.000 1.020 26 V CA -0.657 61.631 62.300 -0.020 0.000 0.848 26 V CB 1.271 33.079 31.823 -0.024 0.000 0.990 26 V HN 0.441 nan 8.190 nan 0.000 0.430 27 R N 5.334 125.822 120.500 -0.021 0.000 2.298 27 R HA 0.583 4.924 4.340 0.002 0.000 0.310 27 R C -0.852 175.433 176.300 -0.024 0.000 1.068 27 R CA -0.224 55.862 56.100 -0.022 0.000 0.957 27 R CB 0.909 31.198 30.300 -0.019 0.000 1.003 27 R HN 0.577 nan 8.270 nan 0.000 0.454 28 I N 2.696 123.249 120.570 -0.027 0.000 2.362 28 I HA 0.182 4.353 4.170 0.002 0.000 0.289 28 I C 0.421 176.523 176.117 -0.025 0.000 0.994 28 I CA -0.594 60.689 61.300 -0.028 0.000 1.158 28 I CB 1.961 39.940 38.000 -0.035 0.000 1.315 28 I HN 0.635 nan 8.210 nan 0.000 0.451 29 T N 2.238 116.779 114.554 -0.023 0.000 2.823 29 T HA 0.734 5.085 4.350 0.002 0.000 0.279 29 T C -0.362 174.326 174.700 -0.020 0.000 0.998 29 T CA -0.639 61.450 62.100 -0.020 0.000 0.994 29 T CB 1.859 70.717 68.868 -0.017 0.000 0.960 29 T HN 0.654 nan 8.240 nan 0.000 0.448 30 S N 2.067 117.756 115.700 -0.018 0.000 2.588 30 S HA 0.418 4.889 4.470 0.002 0.000 0.269 30 S C 0.862 175.453 174.600 -0.015 0.000 1.157 30 S CA -0.943 57.246 58.200 -0.018 0.000 0.824 30 S CB 1.806 64.994 63.200 -0.021 0.000 1.126 30 S HN 0.885 nan 8.310 nan 0.000 0.464 31 R N 0.658 121.149 120.500 -0.014 0.000 2.091 31 R HA -0.096 4.246 4.340 0.002 0.000 0.238 31 R C 2.111 178.404 176.300 -0.012 0.000 1.136 31 R CA 2.055 58.147 56.100 -0.012 0.000 0.959 31 R CB -1.096 29.197 30.300 -0.012 0.000 0.856 31 R HN 0.766 nan 8.270 nan 0.000 0.437 32 A N -0.204 122.608 122.820 -0.013 0.000 1.830 32 A HA 0.098 4.419 4.320 0.002 0.000 0.214 32 A C 1.150 178.726 177.584 -0.013 0.000 1.218 32 A CA 1.721 53.750 52.037 -0.013 0.000 0.628 32 A CB -0.871 18.120 19.000 -0.015 0.000 0.860 32 A HN 0.560 nan 8.150 nan 0.000 0.454 33 G N -2.439 106.352 108.800 -0.015 0.000 2.749 33 G HA2 0.513 4.474 3.960 0.002 0.000 0.300 33 G HA3 0.513 4.474 3.960 0.002 0.000 0.300 33 G C -2.064 172.825 174.900 -0.018 0.000 1.352 33 G CA -0.236 44.855 45.100 -0.015 0.000 0.789 33 G HN 0.210 nan 8.290 nan 0.000 0.509 34 D N -0.176 120.213 120.400 -0.018 0.000 2.326 34 D HA 0.751 5.393 4.640 0.002 0.000 0.251 34 D C 0.180 176.466 176.300 -0.024 0.000 1.023 34 D CA 0.157 54.145 54.000 -0.021 0.000 0.966 34 D CB 1.904 42.693 40.800 -0.019 0.000 1.156 34 D HN 0.665 nan 8.370 nan 0.000 0.494 35 A N 0.116 122.919 122.820 -0.028 0.000 2.566 35 A HA 0.669 4.990 4.320 0.002 0.000 0.292 35 A C -1.403 176.161 177.584 -0.035 0.000 1.112 35 A CA -0.624 51.393 52.037 -0.033 0.000 0.707 35 A CB 1.567 20.544 19.000 -0.038 0.000 1.302 35 A HN 0.286 nan 8.150 nan 0.000 0.409 36 V N 1.316 121.206 119.914 -0.040 0.000 2.487 36 V HA 0.441 4.562 4.120 0.002 0.000 0.298 36 V C -0.883 175.181 176.094 -0.050 0.000 1.028 36 V CA -0.433 61.844 62.300 -0.039 0.000 0.860 36 V CB 1.365 33.167 31.823 -0.034 0.000 0.991 36 V HN 0.791 nan 8.190 nan 0.000 0.427 37 L N 7.716 128.912 121.223 -0.045 0.000 2.276 37 L HA 0.726 5.067 4.340 0.002 0.000 0.286 37 L C -0.154 176.694 176.870 -0.037 0.000 1.061 37 L CA 0.418 55.228 54.840 -0.049 0.000 0.807 37 L CB 0.890 42.921 42.059 -0.046 0.000 1.177 37 L HN 0.805 nan 8.230 nan 0.000 0.429 38 M N 2.223 121.800 119.600 -0.038 0.000 2.704 38 M HA 0.514 4.996 4.480 0.002 0.000 0.284 38 M C -0.508 175.795 176.300 0.005 0.000 1.275 38 M CA -0.741 54.556 55.300 -0.006 0.000 0.811 38 M CB 1.735 34.349 32.600 0.025 0.000 1.741 38 M HN 0.443 nan 8.290 nan 0.000 0.458 39 S N 0.575 116.297 115.700 0.037 0.000 2.552 39 S HA 0.370 4.841 4.470 0.002 0.000 0.289 39 S C 0.967 175.631 174.600 0.108 0.000 1.304 39 S CA 0.403 58.639 58.200 0.059 0.000 1.063 39 S CB 0.772 64.027 63.200 0.092 0.000 0.848 39 S HN 0.813 nan 8.310 nan 0.000 0.499 40 A N 4.313 127.186 122.820 0.088 0.000 1.929 40 A HA 0.011 4.333 4.320 0.002 0.000 0.216 40 A C 1.821 179.516 177.584 0.184 0.000 1.176 40 A CA 1.364 53.473 52.037 0.120 0.000 0.628 40 A CB -0.659 18.382 19.000 0.068 0.000 0.816 40 A HN 0.869 nan 8.150 nan 0.000 0.444 41 D N 0.354 120.845 120.400 0.151 0.000 2.144 41 D HA -0.110 4.531 4.640 0.002 0.000 0.200 41 D C 1.242 177.649 176.300 0.178 0.000 0.978 41 D CA 1.321 55.411 54.000 0.151 0.000 0.833 41 D CB -0.334 40.543 40.800 0.129 0.000 0.961 41 D HN 0.365 nan 8.370 nan 0.000 0.470 42 D N -0.416 120.108 120.400 0.208 0.000 2.084 42 D HA -0.168 4.473 4.640 0.002 0.000 0.194 42 D C 1.902 178.347 176.300 0.241 0.000 0.990 42 D CA 0.696 54.824 54.000 0.213 0.000 0.826 42 D CB -0.580 40.355 40.800 0.226 0.000 0.971 42 D HN 0.260 nan 8.370 nan 0.000 0.453 43 Y N 1.697 122.071 120.300 0.123 0.000 2.128 43 Y HA -0.229 4.323 4.550 0.002 0.000 0.284 43 Y C 1.752 177.763 175.900 0.186 0.000 1.154 43 Y CA 1.812 59.987 58.100 0.124 0.000 1.149 43 Y CB -0.019 38.481 38.460 0.067 0.000 0.976 43 Y HN -0.106 nan 8.280 nan 0.000 0.505 44 D N -0.216 120.344 120.400 0.266 0.000 2.123 44 D HA -0.117 4.525 4.640 0.002 0.000 0.200 44 D C 2.292 178.652 176.300 0.100 0.000 0.976 44 D CA 1.294 55.393 54.000 0.164 0.000 0.831 44 D CB -0.620 40.282 40.800 0.169 0.000 0.974 44 D HN 0.467 nan 8.370 nan 0.000 0.469 45 A N 0.459 123.352 122.820 0.122 0.000 1.908 45 A HA -0.187 4.134 4.320 0.002 0.000 0.218 45 A C 2.169 179.801 177.584 0.080 0.000 1.181 45 A CA 1.401 53.491 52.037 0.089 0.000 0.627 45 A CB -1.237 17.820 19.000 0.094 0.000 0.818 45 A HN 0.353 nan 8.150 nan 0.000 0.445 46 W N 0.479 121.749 121.300 -0.050 0.000 2.315 46 W HA -0.252 4.409 4.660 0.002 0.000 0.323 46 W C 2.624 179.093 176.519 -0.082 0.000 1.233 46 W CA 2.334 59.632 57.345 -0.078 0.000 1.267 46 W CB -0.334 29.054 29.460 -0.121 0.000 1.160 46 W HN 0.424 nan 8.180 nan 0.000 0.474 47 Q N -0.389 119.540 119.800 0.215 0.000 2.077 47 Q HA -0.271 4.071 4.340 0.002 0.000 0.206 47 Q C 2.058 178.152 176.000 0.156 0.000 0.989 47 Q CA 1.980 57.889 55.803 0.178 0.000 0.853 47 Q CB -0.482 28.320 28.738 0.106 0.000 0.907 47 Q HN 0.373 nan 8.270 nan 0.000 0.418 48 E N -0.332 119.907 120.200 0.065 0.000 2.106 48 E HA -0.108 4.243 4.350 0.002 0.000 0.192 48 E C 2.070 178.677 176.600 0.010 0.000 0.984 48 E CA 1.192 57.614 56.400 0.038 0.000 0.806 48 E CB -0.218 29.473 29.700 -0.015 0.000 0.750 48 E HN 0.356 nan 8.360 nan 0.000 0.458 49 T N 1.482 115.980 114.554 -0.093 0.000 2.652 49 T HA -0.123 4.228 4.350 0.002 0.000 0.267 49 T C 2.188 176.754 174.700 -0.224 0.000 1.039 49 T CA 1.504 63.502 62.100 -0.171 0.000 1.153 49 T CB -0.329 68.381 68.868 -0.263 0.000 0.863 49 T HN -0.021 nan 8.240 nan 0.000 0.428 50 V N 0.120 119.807 119.914 -0.379 0.000 2.407 50 V HA -0.177 3.944 4.120 0.002 0.000 0.248 50 V C 2.072 178.044 176.094 -0.203 0.000 1.055 50 V CA 1.477 63.543 62.300 -0.390 0.000 1.049 50 V CB -0.871 30.566 31.823 -0.643 0.000 0.662 50 V HN 0.474 nan 8.190 nan 0.000 0.455 51 Y N 0.087 120.296 120.300 -0.152 0.000 2.151 51 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 51 Y C 2.259 178.112 175.900 -0.079 0.000 1.166 51 Y CA 1.873 59.922 58.100 -0.085 0.000 1.163 51 Y CB -0.380 38.047 38.460 -0.055 0.000 0.974 51 Y HN 0.168 nan 8.280 nan 0.000 0.511 52 L N -0.609 120.648 121.223 0.056 0.000 2.217 52 L HA -0.147 4.194 4.340 0.002 0.000 0.211 52 L C 0.841 177.690 176.870 -0.035 0.000 1.107 52 L CA 0.465 55.311 54.840 0.009 0.000 0.783 52 L CB -0.410 41.645 42.059 -0.007 0.000 0.919 52 L HN 0.124 nan 8.230 nan 0.000 0.442 53 L N 0.834 122.011 121.223 -0.077 0.000 2.544 53 L HA 0.010 4.351 4.340 0.002 0.000 0.240 53 L C 1.551 178.374 176.870 -0.077 0.000 1.421 53 L CA 0.104 54.893 54.840 -0.086 0.000 1.206 53 L CB -0.569 41.416 42.059 -0.122 0.000 1.463 53 L HN 0.222 nan 8.230 nan 0.000 0.437 54 R N 0.133 120.600 120.500 -0.054 0.000 2.236 54 R HA 0.002 4.344 4.340 0.002 0.000 0.208 54 R C 0.629 176.905 176.300 -0.040 0.000 1.036 54 R CA 0.647 56.718 56.100 -0.048 0.000 1.001 54 R CB 0.233 30.516 30.300 -0.029 0.000 0.896 54 R HN 0.615 nan 8.270 nan 0.000 0.464 55 S N -2.241 113.437 115.700 -0.037 0.000 2.595 55 S HA 0.237 4.708 4.470 0.002 0.000 0.270 55 S C -2.637 171.946 174.600 -0.028 0.000 1.145 55 S CA -1.291 56.892 58.200 -0.029 0.000 0.825 55 S CB 1.943 65.130 63.200 -0.022 0.000 1.107 55 S HN -0.293 nan 8.310 nan 0.000 0.461 56 P HA -0.118 nan 4.420 nan 0.000 0.218 56 P C 1.375 178.663 177.300 -0.021 0.000 1.146 56 P CA 1.762 64.850 63.100 -0.021 0.000 0.813 56 P CB 0.066 31.756 31.700 -0.017 0.000 0.778 57 E N 0.341 120.529 120.200 -0.020 0.000 2.077 57 E HA -0.220 4.131 4.350 0.002 0.000 0.193 57 E C 1.565 178.152 176.600 -0.021 0.000 0.989 57 E CA 1.866 58.255 56.400 -0.019 0.000 0.800 57 E CB -1.083 28.608 29.700 -0.016 0.000 0.746 57 E HN 0.264 nan 8.360 nan 0.000 0.452 58 N N 0.034 118.720 118.700 -0.023 0.000 2.166 58 N HA -0.107 4.634 4.740 0.002 0.000 0.186 58 N C 1.715 177.208 175.510 -0.029 0.000 1.019 58 N CA 1.309 54.343 53.050 -0.026 0.000 0.856 58 N CB -0.244 38.225 38.487 -0.029 0.000 0.993 58 N HN 0.330 nan 8.380 nan 0.000 0.426 59 A N 1.152 123.953 122.820 -0.031 0.000 1.933 59 A HA -0.119 4.202 4.320 0.002 0.000 0.218 59 A C 2.125 179.694 177.584 -0.024 0.000 1.175 59 A CA 1.103 53.122 52.037 -0.029 0.000 0.628 59 A CB -0.416 18.569 19.000 -0.026 0.000 0.814 59 A HN 0.177 nan 8.150 nan 0.000 0.444 60 R N -0.607 119.878 120.500 -0.024 0.000 2.075 60 R HA -0.076 4.266 4.340 0.002 0.000 0.232 60 R C 2.447 178.729 176.300 -0.030 0.000 1.126 60 R CA 1.301 57.385 56.100 -0.027 0.000 0.963 60 R CB -0.206 30.079 30.300 -0.025 0.000 0.858 60 R HN 0.505 nan 8.270 nan 0.000 0.435 61 R N 0.187 120.671 120.500 -0.026 0.000 2.081 61 R HA -0.147 4.194 4.340 0.002 0.000 0.235 61 R C 2.377 178.662 176.300 -0.025 0.000 1.131 61 R CA 1.248 57.334 56.100 -0.024 0.000 0.960 61 R CB -0.486 29.802 30.300 -0.020 0.000 0.856 61 R HN 0.178 nan 8.270 nan 0.000 0.436 62 L N 0.708 121.917 121.223 -0.024 0.000 2.079 62 L HA -0.172 4.170 4.340 0.002 0.000 0.210 62 L C 2.192 179.048 176.870 -0.023 0.000 1.081 62 L CA 1.654 56.482 54.840 -0.020 0.000 0.752 62 L CB -0.176 41.870 42.059 -0.022 0.000 0.896 62 L HN 0.137 nan 8.230 nan 0.000 0.433 63 M N -0.856 118.722 119.600 -0.035 0.000 2.175 63 M HA -0.122 4.360 4.480 0.002 0.000 0.264 63 M C 2.118 178.359 176.300 -0.098 0.000 1.063 63 M CA 1.245 56.501 55.300 -0.074 0.000 1.119 63 M CB -1.057 31.495 32.600 -0.079 0.000 1.377 63 M HN 0.317 nan 8.290 nan 0.000 0.415 64 E N 0.743 120.904 120.200 -0.065 0.000 2.023 64 E HA -0.166 4.186 4.350 0.002 0.000 0.196 64 E C 2.112 178.688 176.600 -0.039 0.000 1.003 64 E CA 1.728 58.095 56.400 -0.054 0.000 0.809 64 E CB -0.580 29.099 29.700 -0.035 0.000 0.755 64 E HN 0.487 nan 8.360 nan 0.000 0.449 65 A N 1.351 124.155 122.820 -0.026 0.000 1.940 65 A HA -0.149 4.172 4.320 0.002 0.000 0.219 65 A C 2.652 180.236 177.584 -0.001 0.000 1.176 65 A CA 1.587 53.617 52.037 -0.011 0.000 0.631 65 A CB -0.738 18.258 19.000 -0.007 0.000 0.814 65 A HN 0.136 nan 8.150 nan 0.000 0.446 66 V N -0.395 119.510 119.914 -0.014 0.000 2.407 66 V HA -0.216 3.905 4.120 0.002 0.000 0.248 66 V C 2.929 179.027 176.094 0.005 0.000 1.055 66 V CA 1.815 64.114 62.300 -0.002 0.000 1.049 66 V CB -0.980 30.828 31.823 -0.025 0.000 0.662 66 V HN 0.612 nan 8.190 nan 0.000 0.455 67 A N -0.765 122.021 122.820 -0.056 0.000 2.119 67 A HA -0.122 4.200 4.320 0.002 0.000 0.217 67 A C 2.337 180.002 177.584 0.134 0.000 1.153 67 A CA 0.903 52.926 52.037 -0.022 0.000 0.692 67 A CB -0.467 18.465 19.000 -0.114 0.000 0.799 67 A HN 0.437 nan 8.150 nan 0.000 0.458 68 R N 0.153 120.692 120.500 0.065 0.000 2.083 68 R HA -0.119 4.223 4.340 0.002 0.000 0.237 68 R C -0.083 176.220 176.300 0.005 0.000 1.137 68 R CA 1.694 57.815 56.100 0.034 0.000 0.951 68 R CB -0.140 30.165 30.300 0.007 0.000 0.851 68 R HN 0.809 nan 8.270 nan 0.000 0.434 69 D N -2.333 118.046 120.400 -0.034 0.000 2.559 69 D HA 0.118 4.759 4.640 0.002 0.000 0.250 69 D C 0.134 176.199 176.300 -0.392 0.000 1.135 69 D CA -0.709 53.190 54.000 -0.168 0.000 0.955 69 D CB 0.837 41.588 40.800 -0.083 0.000 1.442 69 D HN -0.350 nan 8.370 nan 0.000 0.471 70 K N 0.046 120.216 120.400 -0.385 0.000 2.103 70 K HA -0.114 4.208 4.320 0.002 0.000 0.207 70 K C 1.795 178.325 176.600 -0.116 0.000 1.048 70 K CA 1.526 57.613 56.287 -0.332 0.000 0.930 70 K CB -0.394 32.002 32.500 -0.175 0.000 0.716 70 K HN 0.575 nan 8.250 nan 0.000 0.444 71 A N 1.218 124.000 122.820 -0.062 0.000 1.877 71 A HA -0.103 4.218 4.320 0.002 0.000 0.216 71 A C 2.482 180.099 177.584 0.056 0.000 1.186 71 A CA 2.084 54.123 52.037 0.003 0.000 0.620 71 A CB -1.162 17.838 19.000 0.000 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 G N -0.929 107.913 108.800 0.070 0.000 2.459 72 G HA2 -0.293 3.669 3.960 0.002 0.000 0.217 72 G HA3 -0.293 3.669 3.960 0.002 0.000 0.217 72 G C 1.381 176.425 174.900 0.239 0.000 1.183 72 G CA 1.425 46.608 45.100 0.138 0.000 0.776 72 G HN 0.616 nan 8.290 nan 0.000 0.552 73 H N 1.505 120.599 119.070 0.041 0.000 2.289 73 H HA -0.152 4.405 4.556 0.002 0.000 0.294 73 H C 3.072 178.480 175.328 0.133 0.000 1.095 73 H CA 1.985 58.076 56.048 0.072 0.000 1.256 73 H CB -0.697 29.088 29.762 0.037 0.000 1.359 73 H HN 0.499 nan 8.280 nan 0.000 0.487 74 S N 0.110 115.945 115.700 0.225 0.000 2.371 74 S HA -0.008 4.464 4.470 0.002 0.000 0.224 74 S C 2.485 177.154 174.600 0.116 0.000 1.029 74 S CA 0.709 58.995 58.200 0.144 0.000 0.978 74 S CB -0.703 62.551 63.200 0.089 0.000 0.833 74 S HN 0.527 nan 8.310 nan 0.000 0.466 75 A N 1.836 124.723 122.820 0.112 0.000 1.903 75 A HA -0.128 4.193 4.320 0.002 0.000 0.219 75 A C 1.995 179.643 177.584 0.107 0.000 1.191 75 A CA 1.981 54.072 52.037 0.090 0.000 0.638 75 A CB -1.247 17.808 19.000 0.092 0.000 0.823 75 A HN 0.596 nan 8.150 nan 0.000 0.451 76 F N 1.017 120.981 119.950 0.023 0.000 2.084 76 F HA -0.121 4.407 4.527 0.002 0.000 0.296 76 F C 2.549 178.350 175.800 0.001 0.000 1.111 76 F CA 2.366 60.370 58.000 0.006 0.000 1.224 76 F CB -0.723 38.275 39.000 -0.004 0.000 0.991 76 F HN 0.211 nan 8.300 nan 0.000 0.471 77 T N 0.801 115.439 114.554 0.141 0.000 2.720 77 T HA -0.274 4.078 4.350 0.002 0.000 0.268 77 T C 2.002 176.657 174.700 -0.075 0.000 1.037 77 T CA 1.860 63.971 62.100 0.018 0.000 1.144 77 T CB -0.420 68.521 68.868 0.121 0.000 0.864 77 T HN 0.256 nan 8.240 nan 0.000 0.444 78 K N 0.846 121.226 120.400 -0.033 0.000 2.063 78 K HA -0.119 4.203 4.320 0.002 0.000 0.208 78 K C 2.545 179.093 176.600 -0.087 0.000 1.048 78 K CA 1.559 57.821 56.287 -0.042 0.000 0.928 78 K CB -0.172 32.319 32.500 -0.014 0.000 0.713 78 K HN 0.233 nan 8.250 nan 0.000 0.442 79 S N 0.527 116.149 115.700 -0.130 0.000 2.356 79 S HA -0.130 4.342 4.470 0.002 0.000 0.223 79 S C 2.008 176.484 174.600 -0.208 0.000 1.032 79 S CA 1.423 59.528 58.200 -0.158 0.000 1.005 79 S CB -0.303 62.795 63.200 -0.170 0.000 0.867 79 S HN 0.129 nan 8.310 nan 0.000 0.449 80 V N 2.712 122.424 119.914 -0.336 0.000 2.287 80 V HA -0.215 3.906 4.120 0.002 0.000 0.248 80 V C 2.114 178.120 176.094 -0.147 0.000 1.053 80 V CA 1.967 64.093 62.300 -0.290 0.000 1.027 80 V CB -0.808 30.789 31.823 -0.378 0.000 0.646 80 V HN 0.370 nan 8.190 nan 0.000 0.447 81 D N -0.374 119.957 120.400 -0.114 0.000 2.117 81 D HA -0.136 4.505 4.640 0.002 0.000 0.197 81 D C 2.265 178.536 176.300 -0.049 0.000 0.987 81 D CA 1.063 55.026 54.000 -0.062 0.000 0.829 81 D CB -0.225 40.550 40.800 -0.041 0.000 0.961 81 D HN 0.485 nan 8.370 nan 0.000 0.460 82 E N 0.467 120.636 120.200 -0.053 0.000 2.031 82 E HA -0.143 4.208 4.350 0.002 0.000 0.193 82 E C 2.264 178.843 176.600 -0.035 0.000 0.994 82 E CA 0.376 56.754 56.400 -0.036 0.000 0.800 82 E CB -0.441 29.238 29.700 -0.034 0.000 0.752 82 E HN 0.212 nan 8.360 nan 0.000 0.447 83 L N 1.533 122.725 121.223 -0.051 0.000 2.081 83 L HA -0.198 4.144 4.340 0.002 0.000 0.212 83 L C 2.610 179.459 176.870 -0.035 0.000 1.080 83 L CA 1.700 56.514 54.840 -0.044 0.000 0.754 83 L CB -1.095 40.926 42.059 -0.063 0.000 0.893 83 L HN 0.244 nan 8.230 nan 0.000 0.433 84 R N -0.306 120.171 120.500 -0.039 0.000 2.120 84 R HA -0.162 4.180 4.340 0.002 0.000 0.234 84 R C 1.855 178.144 176.300 -0.017 0.000 1.123 84 R CA 1.530 57.614 56.100 -0.026 0.000 0.975 84 R CB -0.398 29.887 30.300 -0.027 0.000 0.866 84 R HN 0.385 nan 8.270 nan 0.000 0.446 85 E N 1.269 121.459 120.200 -0.017 0.000 2.047 85 E HA -0.082 4.270 4.350 0.002 0.000 0.191 85 E C 1.087 177.682 176.600 -0.008 0.000 0.987 85 E CA 1.542 57.936 56.400 -0.011 0.000 0.799 85 E CB -0.104 29.591 29.700 -0.009 0.000 0.752 85 E HN 0.456 nan 8.360 nan 0.000 0.449 86 M N 0.000 119.595 119.600 -0.009 0.000 2.572 86 M HA 0.000 4.481 4.480 0.002 0.000 0.227 86 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 86 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 86 M HN 0.000 nan 8.290 nan 0.000 0.411