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 1coa_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPEAQII VLPVGTIVTM EYRIDRVRLF DATA SEQUENCE VDKLDNVAEV PRVG 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.262 176.300 -0.063 0.000 1.140 20 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 20 M CB 0.000 32.609 32.600 0.015 0.000 1.302 21 K N 1.337 121.674 120.400 -0.105 0.000 2.095 21 K HA 0.723 5.046 4.320 0.007 0.000 0.252 21 K C 0.464 176.869 176.600 -0.325 0.000 0.977 21 K CA 0.232 56.342 56.287 -0.295 0.000 0.900 21 K CB 1.466 33.723 32.500 -0.404 0.000 1.060 21 K HN 0.759 nan 8.250 nan 0.000 0.449 22 T N -1.544 112.774 114.554 -0.394 0.000 3.041 22 T HA 0.148 4.502 4.350 0.007 0.000 0.276 22 T C -0.451 174.096 174.700 -0.255 0.000 0.948 22 T CA -0.448 61.546 62.100 -0.177 0.000 0.885 22 T CB -0.111 68.744 68.868 -0.022 0.000 1.175 22 T HN 0.721 nan 8.240 nan 0.000 0.529 23 E N -0.104 119.739 120.200 -0.595 0.000 2.383 23 E HA 0.444 4.798 4.350 0.007 0.000 0.275 23 E C -1.567 174.785 176.600 -0.413 0.000 0.918 23 E CA -1.301 54.951 56.400 -0.246 0.000 0.764 23 E CB 1.255 30.941 29.700 -0.023 0.000 1.252 23 E HN 0.291 nan 8.360 nan 0.000 0.449 24 W N 1.794 123.112 121.300 0.030 0.000 2.148 24 W HA 0.237 4.900 4.660 0.005 0.000 0.288 24 W C -2.421 174.113 176.519 0.025 0.000 0.920 24 W CA -1.722 55.638 57.345 0.025 0.000 1.904 24 W CB 1.270 30.744 29.460 0.023 0.000 2.083 24 W HN 0.536 nan 8.180 nan 0.000 0.398 25 P HA -0.231 nan 4.420 nan 0.000 0.218 25 P C 1.596 178.952 177.300 0.094 0.000 1.148 25 P CA 1.874 65.028 63.100 0.090 0.000 0.822 25 P CB 0.158 31.879 31.700 0.036 0.000 0.784 26 E N 0.078 120.341 120.200 0.106 0.000 2.511 26 E HA -0.064 4.290 4.350 0.007 0.000 0.196 26 E C 1.330 177.994 176.600 0.107 0.000 1.066 26 E CA 0.555 57.011 56.400 0.093 0.000 0.871 26 E CB -0.808 28.943 29.700 0.086 0.000 0.863 26 E HN 0.324 nan 8.360 nan 0.000 0.520 27 L N 0.832 122.138 121.223 0.138 0.000 2.616 27 L HA 0.170 4.514 4.340 0.007 0.000 0.229 27 L C 0.511 177.428 176.870 0.077 0.000 1.110 27 L CA -0.253 54.651 54.840 0.107 0.000 0.884 27 L CB 0.639 42.768 42.059 0.117 0.000 1.115 27 L HN -0.121 nan 8.230 nan 0.000 0.481 28 V N 1.449 121.411 119.914 0.079 0.000 2.557 28 V HA 0.118 4.242 4.120 0.007 0.000 0.301 28 V C 1.435 177.557 176.094 0.047 0.000 1.026 28 V CA 1.389 63.727 62.300 0.063 0.000 1.137 28 V CB 0.196 32.054 31.823 0.058 0.000 0.917 28 V HN 0.672 nan 8.190 nan 0.000 0.484 29 G N 3.777 112.601 108.800 0.039 0.000 2.217 29 G HA2 -0.198 3.766 3.960 0.007 0.000 0.246 29 G HA3 -0.198 3.766 3.960 0.007 0.000 0.246 29 G C 0.315 175.229 174.900 0.024 0.000 0.990 29 G CA -0.018 45.099 45.100 0.030 0.000 0.627 29 G HN 0.546 nan 8.290 nan 0.000 0.522 30 K N 1.388 121.803 120.400 0.026 0.000 2.090 30 K HA 0.588 4.912 4.320 0.007 0.000 0.250 30 K C 1.135 177.739 176.600 0.006 0.000 1.004 30 K CA 0.252 56.549 56.287 0.016 0.000 0.919 30 K CB 1.263 33.773 32.500 0.018 0.000 1.045 30 K HN 0.606 nan 8.250 nan 0.000 0.471 31 S N -0.673 115.026 115.700 -0.001 0.000 2.596 31 S HA 0.044 4.518 4.470 0.007 0.000 0.260 31 S C 1.464 176.051 174.600 -0.022 0.000 1.336 31 S CA -0.698 57.496 58.200 -0.009 0.000 0.993 31 S CB 0.646 63.840 63.200 -0.011 0.000 0.923 31 S HN 0.261 nan 8.310 nan 0.000 0.567 32 V N 1.203 121.100 119.914 -0.029 0.000 2.515 32 V HA -0.127 3.997 4.120 0.007 0.000 0.250 32 V C 2.759 178.822 176.094 -0.052 0.000 1.058 32 V CA 2.295 64.567 62.300 -0.047 0.000 1.064 32 V CB -1.191 30.601 31.823 -0.051 0.000 0.675 32 V HN 1.044 nan 8.190 nan 0.000 0.461 33 E N 0.049 120.226 120.200 -0.039 0.000 2.072 33 E HA -0.264 4.090 4.350 0.007 0.000 0.191 33 E C 2.199 178.776 176.600 -0.039 0.000 0.985 33 E CA 1.571 57.948 56.400 -0.038 0.000 0.801 33 E CB -0.052 29.631 29.700 -0.028 0.000 0.750 33 E HN 0.690 nan 8.360 nan 0.000 0.452 34 E N -0.788 119.394 120.200 -0.030 0.000 2.318 34 E HA 0.007 4.361 4.350 0.007 0.000 0.193 34 E C 1.784 178.359 176.600 -0.042 0.000 0.998 34 E CA 0.491 56.875 56.400 -0.027 0.000 0.859 34 E CB 0.092 29.784 29.700 -0.012 0.000 0.812 34 E HN 0.343 nan 8.360 nan 0.000 0.492 35 A N 1.558 124.346 122.820 -0.054 0.000 1.940 35 A HA -0.205 4.119 4.320 0.007 0.000 0.219 35 A C 1.975 179.465 177.584 -0.156 0.000 1.176 35 A CA 1.257 53.237 52.037 -0.095 0.000 0.631 35 A CB -0.250 18.694 19.000 -0.094 0.000 0.814 35 A HN 0.076 nan 8.150 nan 0.000 0.446 36 K N -0.491 119.834 120.400 -0.126 0.000 2.057 36 K HA -0.171 4.153 4.320 0.007 0.000 0.207 36 K C 2.206 178.735 176.600 -0.118 0.000 1.049 36 K CA 1.677 57.882 56.287 -0.136 0.000 0.931 36 K CB -0.162 32.279 32.500 -0.097 0.000 0.714 36 K HN 0.507 nan 8.250 nan 0.000 0.440 37 K N 0.864 121.216 120.400 -0.081 0.000 2.057 37 K HA -0.115 4.209 4.320 0.007 0.000 0.207 37 K C 2.010 178.581 176.600 -0.048 0.000 1.049 37 K CA 0.993 57.248 56.287 -0.053 0.000 0.931 37 K CB 0.089 32.569 32.500 -0.033 0.000 0.714 37 K HN -0.091 nan 8.250 nan 0.000 0.440 38 V N 1.430 121.309 119.914 -0.057 0.000 2.270 38 V HA -0.259 3.865 4.120 0.007 0.000 0.245 38 V C 2.225 178.282 176.094 -0.061 0.000 1.043 38 V CA 1.834 64.124 62.300 -0.016 0.000 1.014 38 V CB -0.329 31.505 31.823 0.018 0.000 0.645 38 V HN 0.300 nan 8.190 nan 0.000 0.447 39 I N -0.400 119.992 120.570 -0.296 0.000 2.208 39 I HA -0.279 3.895 4.170 0.007 0.000 0.245 39 I C 2.292 178.307 176.117 -0.170 0.000 1.097 39 I CA 1.654 62.657 61.300 -0.495 0.000 1.363 39 I CB -0.361 37.147 38.000 -0.820 0.000 1.051 39 I HN 0.237 nan 8.210 nan 0.000 0.413 40 L N -0.189 120.960 121.223 -0.123 0.000 2.201 40 L HA -0.202 4.142 4.340 0.007 0.000 0.212 40 L C 2.612 179.480 176.870 -0.002 0.000 1.105 40 L CA 1.163 55.969 54.840 -0.057 0.000 0.775 40 L CB -0.508 41.514 42.059 -0.062 0.000 0.913 40 L HN 0.352 nan 8.230 nan 0.000 0.440 41 Q N -0.191 119.617 119.800 0.014 0.000 2.079 41 Q HA -0.189 4.155 4.340 0.007 0.000 0.200 41 Q C 1.497 177.548 176.000 0.085 0.000 0.974 41 Q CA 1.449 57.280 55.803 0.046 0.000 0.840 41 Q CB 0.004 28.774 28.738 0.054 0.000 0.898 41 Q HN 0.501 nan 8.270 nan 0.000 0.430 42 D N 0.124 120.614 120.400 0.151 0.000 2.289 42 D HA -0.014 4.630 4.640 0.007 0.000 0.207 42 D C 0.443 176.866 176.300 0.206 0.000 0.966 42 D CA 0.872 55.004 54.000 0.220 0.000 0.868 42 D CB 0.263 41.329 40.800 0.442 0.000 0.943 42 D HN 0.016 nan 8.370 nan 0.000 0.514 43 K N 0.511 121.006 120.400 0.158 0.000 2.756 43 K HA 0.206 4.530 4.320 0.007 0.000 0.218 43 K C -2.391 174.237 176.600 0.046 0.000 1.057 43 K CA -1.458 54.906 56.287 0.128 0.000 1.056 43 K CB 2.039 34.664 32.500 0.208 0.000 1.235 43 K HN -0.313 nan 8.250 nan 0.000 0.547 44 P HA -0.200 nan 4.420 nan 0.000 0.219 44 P C 0.499 177.800 177.300 0.001 0.000 1.146 44 P CA 1.078 64.186 63.100 0.015 0.000 0.808 44 P CB 0.251 31.962 31.700 0.019 0.000 0.779 45 E N -0.628 119.575 120.200 0.005 0.000 2.444 45 E HA 0.193 4.546 4.350 0.007 0.000 0.191 45 E C 0.298 176.886 176.600 -0.021 0.000 1.041 45 E CA -0.406 55.990 56.400 -0.008 0.000 0.883 45 E CB -0.670 29.031 29.700 0.000 0.000 1.024 45 E HN -0.006 nan 8.360 nan 0.000 0.470 46 A N 1.706 124.509 122.820 -0.028 0.000 2.540 46 A HA 0.075 4.399 4.320 0.007 0.000 0.239 46 A C 0.136 177.679 177.584 -0.067 0.000 1.061 46 A CA 0.054 52.059 52.037 -0.055 0.000 0.758 46 A CB 0.197 19.139 19.000 -0.096 0.000 0.991 46 A HN 0.154 nan 8.150 nan 0.000 0.502 47 Q N 2.103 121.860 119.800 -0.071 0.000 2.425 47 Q HA 0.397 4.740 4.340 0.007 0.000 0.254 47 Q C -0.893 175.052 176.000 -0.093 0.000 1.032 47 Q CA 0.070 55.830 55.803 -0.073 0.000 0.798 47 Q CB 1.225 29.926 28.738 -0.062 0.000 1.210 47 Q HN 0.670 nan 8.270 nan 0.000 0.491 48 I N 3.563 124.070 120.570 -0.104 0.000 2.352 48 I HA 0.204 4.378 4.170 0.007 0.000 0.290 48 I C -0.097 175.949 176.117 -0.119 0.000 1.036 48 I CA -0.259 60.965 61.300 -0.127 0.000 1.336 48 I CB 0.659 38.572 38.000 -0.145 0.000 1.407 48 I HN 0.287 nan 8.210 nan 0.000 0.497 49 I N 7.761 128.250 120.570 -0.135 0.000 2.406 49 I HA 0.304 4.478 4.170 0.007 0.000 0.290 49 I C -0.184 175.811 176.117 -0.203 0.000 0.999 49 I CA -0.734 60.477 61.300 -0.148 0.000 1.124 49 I CB 1.693 39.611 38.000 -0.136 0.000 1.289 49 I HN 0.098 nan 8.210 nan 0.000 0.441 50 V N 7.676 127.477 119.914 -0.188 0.000 2.328 50 V HA 0.483 4.607 4.120 0.007 0.000 0.278 50 V C 0.098 176.059 176.094 -0.222 0.000 1.021 50 V CA -0.450 61.729 62.300 -0.201 0.000 0.838 50 V CB 1.539 33.285 31.823 -0.129 0.000 0.999 50 V HN 0.442 nan 8.190 nan 0.000 0.447 51 L N 6.942 127.962 121.223 -0.339 0.000 2.381 51 L HA 0.600 4.944 4.340 0.007 0.000 0.268 51 L C -2.528 174.251 176.870 -0.153 0.000 0.997 51 L CA -2.112 52.554 54.840 -0.289 0.000 0.818 51 L CB 3.018 44.759 42.059 -0.531 0.000 1.310 51 L HN 0.367 nan 8.230 nan 0.000 0.416 52 P HA 0.061 nan 4.420 nan 0.000 0.271 52 P C -0.277 177.146 177.300 0.204 0.000 1.218 52 P CA -0.262 62.877 63.100 0.065 0.000 0.780 52 P CB 0.628 32.357 31.700 0.048 0.000 0.901 53 V N 2.432 122.475 119.914 0.216 0.000 2.788 53 V HA 0.229 4.353 4.120 0.007 0.000 0.307 53 V C 1.778 177.967 176.094 0.159 0.000 1.069 53 V CA 2.186 64.637 62.300 0.251 0.000 1.173 53 V CB -0.363 31.538 31.823 0.129 0.000 0.925 53 V HN 1.059 nan 8.190 nan 0.000 0.492 54 G N 3.419 112.287 108.800 0.113 0.000 2.213 54 G HA2 -0.222 3.742 3.960 0.007 0.000 0.226 54 G HA3 -0.222 3.742 3.960 0.007 0.000 0.226 54 G C 0.310 175.264 174.900 0.090 0.000 0.992 54 G CA 0.026 45.163 45.100 0.062 0.000 0.632 54 G HN 0.790 nan 8.290 nan 0.000 0.511 55 T N 1.700 116.362 114.554 0.180 0.000 2.870 55 T HA 0.499 4.853 4.350 0.007 0.000 0.300 55 T C 0.703 175.505 174.700 0.169 0.000 0.989 55 T CA 0.222 62.426 62.100 0.173 0.000 1.139 55 T CB 1.534 70.523 68.868 0.201 0.000 0.920 55 T HN 0.316 nan 8.240 nan 0.000 0.537 56 I N 4.046 124.677 120.570 0.102 0.000 2.371 56 I HA 0.266 4.440 4.170 0.007 0.000 0.290 56 I C 0.481 176.656 176.117 0.096 0.000 1.028 56 I CA -0.613 60.734 61.300 0.079 0.000 1.345 56 I CB 0.952 38.980 38.000 0.046 0.000 1.407 56 I HN 0.418 nan 8.210 nan 0.000 0.501 57 V N 2.401 122.382 119.914 0.112 0.000 2.713 57 V HA 0.594 4.718 4.120 0.007 0.000 0.307 57 V C 0.358 176.497 176.094 0.075 0.000 1.052 57 V CA -0.641 61.725 62.300 0.110 0.000 0.967 57 V CB 1.374 33.300 31.823 0.173 0.000 1.019 57 V HN 0.797 nan 8.190 nan 0.000 0.459 58 T N 1.872 116.463 114.554 0.062 0.000 2.907 58 T HA 0.432 4.786 4.350 0.007 0.000 0.298 58 T C 0.345 175.082 174.700 0.061 0.000 1.017 58 T CA -0.554 61.576 62.100 0.051 0.000 1.118 58 T CB 0.813 69.705 68.868 0.040 0.000 0.948 58 T HN 1.086 nan 8.240 nan 0.000 0.531 59 M N 2.156 121.790 119.600 0.056 0.000 3.011 59 M HA 0.333 4.817 4.480 0.007 0.000 0.292 59 M C -0.191 176.155 176.300 0.077 0.000 1.440 59 M CA -0.276 55.064 55.300 0.067 0.000 1.552 59 M CB -0.841 31.790 32.600 0.051 0.000 1.187 59 M HN 0.836 nan 8.290 nan 0.000 0.520 60 E N 2.607 122.862 120.200 0.092 0.000 2.255 60 E HA 0.243 4.597 4.350 0.007 0.000 0.256 60 E C -1.966 174.715 176.600 0.136 0.000 0.887 60 E CA -0.883 55.575 56.400 0.097 0.000 0.782 60 E CB 1.214 30.949 29.700 0.058 0.000 1.214 60 E HN 0.590 nan 8.360 nan 0.000 0.417 61 Y N 4.050 124.367 120.300 0.028 0.000 2.393 61 Y HA 0.307 4.860 4.550 0.005 0.000 0.338 61 Y C -0.591 175.327 175.900 0.029 0.000 1.029 61 Y CA -0.452 57.667 58.100 0.032 0.000 1.239 61 Y CB 0.722 39.199 38.460 0.029 0.000 1.170 61 Y HN 0.506 nan 8.280 nan 0.000 0.515 62 R N 7.490 127.676 120.500 -0.525 0.000 2.476 62 R HA 0.268 4.612 4.340 0.007 0.000 0.305 62 R C 0.822 176.760 176.300 -0.603 0.000 0.965 62 R CA -0.545 55.287 56.100 -0.447 0.000 0.867 62 R CB 1.570 31.748 30.300 -0.204 0.000 1.176 62 R HN 0.935 nan 8.270 nan 0.000 0.447 63 I N 2.365 122.625 120.570 -0.517 0.000 2.614 63 I HA -0.222 3.952 4.170 0.007 0.000 0.258 63 I C 1.164 177.205 176.117 -0.127 0.000 1.189 63 I CA 1.586 62.700 61.300 -0.311 0.000 1.462 63 I CB 0.217 38.149 38.000 -0.113 0.000 1.092 63 I HN 0.640 nan 8.210 nan 0.000 0.442 64 D N 0.155 120.484 120.400 -0.118 0.000 2.360 64 D HA -0.086 4.558 4.640 0.007 0.000 0.210 64 D C 1.102 177.364 176.300 -0.063 0.000 1.047 64 D CA -0.150 53.815 54.000 -0.059 0.000 0.854 64 D CB -0.145 40.626 40.800 -0.048 0.000 0.936 64 D HN 0.246 nan 8.370 nan 0.000 0.514 65 R N 0.541 120.984 120.500 -0.094 0.000 2.404 65 R HA 0.465 4.809 4.340 0.007 0.000 0.291 65 R C -1.368 174.903 176.300 -0.048 0.000 1.025 65 R CA -0.500 55.553 56.100 -0.079 0.000 0.991 65 R CB 1.394 31.642 30.300 -0.088 0.000 1.053 65 R HN -0.170 nan 8.270 nan 0.000 0.479 66 V N 5.398 125.272 119.914 -0.067 0.000 2.447 66 V HA 0.375 4.499 4.120 0.007 0.000 0.292 66 V C -0.585 175.455 176.094 -0.089 0.000 1.021 66 V CA -0.852 61.409 62.300 -0.065 0.000 0.850 66 V CB 1.517 33.233 31.823 -0.178 0.000 1.005 66 V HN 0.811 nan 8.190 nan 0.000 0.426 67 R N 4.691 125.167 120.500 -0.040 0.000 2.297 67 R HA 0.690 5.034 4.340 0.007 0.000 0.308 67 R C -0.901 175.325 176.300 -0.124 0.000 1.029 67 R CA -0.362 55.661 56.100 -0.128 0.000 0.929 67 R CB 1.188 31.425 30.300 -0.105 0.000 1.046 67 R HN 0.575 nan 8.270 nan 0.000 0.461 68 L N 4.185 125.257 121.223 -0.251 0.000 2.287 68 L HA 0.423 4.767 4.340 0.007 0.000 0.287 68 L C -0.823 175.864 176.870 -0.305 0.000 1.022 68 L CA -0.509 54.234 54.840 -0.161 0.000 0.814 68 L CB 0.792 42.770 42.059 -0.134 0.000 1.217 68 L HN 0.498 nan 8.230 nan 0.000 0.420 69 F N 3.551 123.501 119.950 0.000 0.000 2.361 69 F HA 0.374 4.902 4.527 0.003 0.000 0.364 69 F C 0.447 176.249 175.800 0.002 0.000 1.120 69 F CA -0.735 57.267 58.000 0.004 0.000 1.102 69 F CB 1.459 40.467 39.000 0.012 0.000 1.183 69 F HN 0.168 nan 8.300 nan 0.000 0.476 70 V N 0.373 120.344 119.914 0.095 0.000 2.732 70 V HA 0.645 4.769 4.120 0.007 0.000 0.310 70 V C -0.329 175.803 176.094 0.063 0.000 1.053 70 V CA -0.857 61.476 62.300 0.056 0.000 0.957 70 V CB 1.714 33.538 31.823 0.002 0.000 1.018 70 V HN 0.625 nan 8.190 nan 0.000 0.452 71 D N 2.007 122.434 120.400 0.045 0.000 2.511 71 D HA 0.248 4.892 4.640 0.007 0.000 0.276 71 D C 0.722 177.036 176.300 0.023 0.000 1.220 71 D CA -0.557 53.465 54.000 0.038 0.000 1.077 71 D CB 0.808 41.628 40.800 0.034 0.000 1.126 71 D HN 0.536 nan 8.370 nan 0.000 0.583 72 K N -0.988 119.424 120.400 0.020 0.000 2.360 72 K HA 0.020 4.344 4.320 0.007 0.000 0.201 72 K C 1.303 177.907 176.600 0.008 0.000 1.046 72 K CA 0.680 56.975 56.287 0.012 0.000 0.945 72 K CB -0.168 32.338 32.500 0.011 0.000 0.750 72 K HN 0.378 nan 8.250 nan 0.000 0.464 73 L N 0.639 121.867 121.223 0.009 0.000 2.700 73 L HA 0.062 4.405 4.340 0.007 0.000 0.234 73 L C -0.536 176.335 176.870 0.002 0.000 1.156 73 L CA -0.139 54.704 54.840 0.005 0.000 0.946 73 L CB 0.037 42.100 42.059 0.006 0.000 1.216 73 L HN 0.149 nan 8.230 nan 0.000 0.493 74 D N 0.760 121.161 120.400 0.002 0.000 2.772 74 D HA -0.169 4.475 4.640 0.007 0.000 0.233 74 D C -0.119 176.179 176.300 -0.002 0.000 1.143 74 D CA 0.747 54.744 54.000 -0.005 0.000 0.700 74 D CB -0.876 39.916 40.800 -0.014 0.000 1.076 74 D HN 0.324 nan 8.370 nan 0.000 0.430 75 N N -0.361 118.344 118.700 0.008 0.000 2.443 75 N HA 0.307 5.051 4.740 0.007 0.000 0.295 75 N C 0.165 175.688 175.510 0.022 0.000 1.076 75 N CA -0.502 52.555 53.050 0.012 0.000 0.919 75 N CB 1.661 40.157 38.487 0.015 0.000 1.176 75 N HN -0.167 nan 8.380 nan 0.000 0.487 76 V N 1.823 121.752 119.914 0.024 0.000 2.493 76 V HA 0.068 4.192 4.120 0.007 0.000 0.292 76 V C 1.342 177.473 176.094 0.061 0.000 1.016 76 V CA 0.307 62.634 62.300 0.045 0.000 1.097 76 V CB 0.367 32.212 31.823 0.036 0.000 0.947 76 V HN 0.852 nan 8.190 nan 0.000 0.479 77 A N 4.464 127.334 122.820 0.084 0.000 2.115 77 A HA 0.237 4.561 4.320 0.007 0.000 0.211 77 A C 0.802 178.431 177.584 0.075 0.000 1.169 77 A CA 0.297 52.379 52.037 0.075 0.000 0.787 77 A CB 0.154 19.202 19.000 0.079 0.000 0.858 77 A HN 0.877 nan 8.150 nan 0.000 0.474 78 E N -1.373 118.891 120.200 0.107 0.000 2.445 78 E HA 0.542 4.896 4.350 0.007 0.000 0.273 78 E C -1.385 175.285 176.600 0.116 0.000 0.961 78 E CA -1.035 55.416 56.400 0.085 0.000 0.807 78 E CB 1.316 31.041 29.700 0.043 0.000 1.362 78 E HN -0.170 nan 8.360 nan 0.000 0.453 79 V N 2.435 122.410 119.914 0.102 0.000 2.425 79 V HA 0.124 4.248 4.120 0.007 0.000 0.276 79 V C -2.058 174.149 176.094 0.187 0.000 1.017 79 V CA -0.878 61.502 62.300 0.134 0.000 1.062 79 V CB -0.130 31.755 31.823 0.102 0.000 0.997 79 V HN 0.547 nan 8.190 nan 0.000 0.476 80 P HA 0.389 nan 4.420 nan 0.000 0.271 80 P C -0.391 177.138 177.300 0.383 0.000 1.216 80 P CA -0.115 63.145 63.100 0.266 0.000 0.771 80 P CB 0.603 32.411 31.700 0.180 0.000 0.864 81 R N 1.367 122.068 120.500 0.335 0.000 2.740 81 R HA 0.502 4.846 4.340 0.007 0.000 0.273 81 R C -0.996 175.484 176.300 0.301 0.000 0.998 81 R CA -1.170 55.127 56.100 0.328 0.000 0.900 81 R CB 1.927 32.357 30.300 0.216 0.000 1.223 81 R HN 0.173 nan 8.270 nan 0.000 0.466 82 V N 1.858 121.959 119.914 0.311 0.000 2.715 82 V HA 0.610 4.734 4.120 0.007 0.000 0.299 82 V C 0.747 176.947 176.094 0.177 0.000 1.054 82 V CA 1.059 63.489 62.300 0.217 0.000 1.077 82 V CB 1.192 33.149 31.823 0.223 0.000 0.972 82 V HN 1.032 nan 8.190 nan 0.000 0.484 83 G N 0.000 108.813 108.800 0.021 0.000 5.446 83 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 83 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 83 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925