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 1vs7_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.282 177.300 -0.030 0.000 1.155 1 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 1 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 2 R N -0.917 119.566 120.500 -0.028 0.000 3.422 2 R HA -0.017 4.323 4.340 -0.000 0.000 0.267 2 R C 0.496 176.775 176.300 -0.034 0.000 1.074 2 R CA 1.109 57.190 56.100 -0.032 0.000 0.718 2 R CB -2.472 27.808 30.300 -0.035 0.000 1.157 2 R HN 0.791 nan 8.270 nan 0.000 0.440 3 S N -0.927 114.756 115.700 -0.028 0.000 2.767 3 S HA 0.748 5.218 4.470 -0.000 0.000 0.300 3 S C 0.216 174.806 174.600 -0.016 0.000 1.123 3 S CA -1.050 57.136 58.200 -0.024 0.000 0.992 3 S CB 1.656 64.844 63.200 -0.020 0.000 1.138 3 S HN 0.118 nan 8.310 nan 0.000 0.550 4 L N 0.777 121.998 121.223 -0.003 0.000 3.313 4 L HA 0.433 4.773 4.340 -0.000 0.000 0.320 4 L C 0.259 177.140 176.870 0.018 0.000 1.304 4 L CA -0.037 54.808 54.840 0.008 0.000 0.920 4 L CB -0.697 41.379 42.059 0.028 0.000 1.357 4 L HN 0.977 nan 8.230 nan 0.000 0.602 5 K N -0.821 119.584 120.400 0.009 0.000 11.088 5 K HA -0.243 4.077 4.320 -0.000 0.000 0.518 5 K C 0.023 176.633 176.600 0.017 0.000 0.411 5 K CA 1.835 58.129 56.287 0.012 0.000 1.873 5 K CB -0.856 31.653 32.500 0.015 0.000 0.794 5 K HN 0.074 nan 8.250 nan 0.000 1.246 6 K N 0.622 121.039 120.400 0.029 0.000 2.565 6 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 6 K C -0.710 175.923 176.600 0.054 0.000 0.956 6 K CA 0.068 56.376 56.287 0.034 0.000 0.809 6 K CB 2.047 34.564 32.500 0.029 0.000 1.267 6 K HN 0.804 nan 8.250 nan 0.000 0.438 7 G N 3.785 112.625 108.800 0.067 0.000 3.434 7 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 7 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 7 G C -2.603 172.382 174.900 0.141 0.000 1.099 7 G CA -1.025 44.135 45.100 0.099 0.000 0.931 7 G HN 0.330 nan 8.290 nan 0.000 0.520 8 P HA 0.735 nan 4.420 nan 0.000 0.335 8 P C -0.223 177.307 177.300 0.382 0.000 1.416 8 P CA 0.010 63.262 63.100 0.253 0.000 0.828 8 P CB 0.194 32.098 31.700 0.341 0.000 1.966 9 F N -0.975 119.142 119.950 0.278 0.000 2.686 9 F HA 0.433 4.960 4.527 -0.000 0.000 0.315 9 F C -2.002 173.934 175.800 0.227 0.000 1.088 9 F CA -0.692 57.420 58.000 0.186 0.000 1.034 9 F CB 0.723 39.783 39.000 0.100 0.000 1.280 9 F HN 0.134 nan 8.300 nan 0.000 0.463 10 I N 2.072 122.441 120.570 -0.335 0.000 2.702 10 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 10 I C -1.182 174.662 176.117 -0.454 0.000 1.342 10 I CA -0.915 60.299 61.300 -0.143 0.000 1.063 10 I CB 1.629 39.604 38.000 -0.041 0.000 1.331 10 I HN 0.386 nan 8.210 nan 0.000 0.427 11 D N 4.196 124.421 120.400 -0.292 0.000 2.563 11 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 11 D C 1.158 177.117 176.300 -0.569 0.000 1.159 11 D CA -0.018 53.697 54.000 -0.475 0.000 0.869 11 D CB 1.019 41.434 40.800 -0.641 0.000 1.203 11 D HN 0.470 nan 8.370 nan 0.000 0.478 12 L N 2.977 123.903 121.223 -0.496 0.000 1.989 12 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 12 L C 2.263 179.008 176.870 -0.209 0.000 1.071 12 L CA 1.886 56.568 54.840 -0.264 0.000 0.749 12 L CB -1.054 40.958 42.059 -0.080 0.000 0.890 12 L HN 0.649 nan 8.230 nan 0.000 0.431 13 H N 0.546 119.614 119.070 -0.004 0.000 2.265 13 H HA -0.240 4.316 4.556 -0.000 0.000 0.293 13 H C 2.265 177.607 175.328 0.022 0.000 1.089 13 H CA 1.979 58.039 56.048 0.021 0.000 1.244 13 H CB -1.556 28.239 29.762 0.055 0.000 1.355 13 H HN 0.425 nan 8.280 nan 0.000 0.485 14 L N 0.129 121.328 121.223 -0.039 0.000 2.042 14 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 14 L C 2.735 179.581 176.870 -0.040 0.000 1.076 14 L CA 1.595 56.439 54.840 0.006 0.000 0.749 14 L CB -1.316 40.743 42.059 0.001 0.000 0.893 14 L HN 0.199 nan 8.230 nan 0.000 0.432 15 L N -0.694 120.460 121.223 -0.114 0.000 2.083 15 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 15 L C 2.718 179.538 176.870 -0.084 0.000 1.083 15 L CA 1.359 56.121 54.840 -0.130 0.000 0.752 15 L CB -0.299 41.639 42.059 -0.202 0.000 0.899 15 L HN 0.364 nan 8.230 nan 0.000 0.433 16 K N -0.588 119.779 120.400 -0.056 0.000 2.211 16 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 16 K C 1.898 178.489 176.600 -0.014 0.000 1.047 16 K CA 1.076 57.346 56.287 -0.027 0.000 0.935 16 K CB 0.159 32.661 32.500 0.002 0.000 0.728 16 K HN 0.209 nan 8.250 nan 0.000 0.452 17 K N -0.053 120.345 120.400 -0.003 0.000 2.190 17 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 17 K C 1.962 178.556 176.600 -0.010 0.000 1.045 17 K CA 0.341 56.630 56.287 0.003 0.000 0.976 17 K CB -0.656 31.858 32.500 0.023 0.000 0.849 17 K HN -0.061 nan 8.250 nan 0.000 0.468 18 V N 2.045 121.950 119.914 -0.014 0.000 2.469 18 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 18 V C 1.451 177.528 176.094 -0.029 0.000 1.064 18 V CA 2.030 64.320 62.300 -0.017 0.000 1.066 18 V CB -0.085 31.731 31.823 -0.011 0.000 0.667 18 V HN 0.276 nan 8.190 nan 0.000 0.461 19 E N -0.834 119.338 120.200 -0.047 0.000 2.419 19 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 19 E C 1.696 178.274 176.600 -0.037 0.000 1.040 19 E CA 0.096 56.464 56.400 -0.053 0.000 0.900 19 E CB 0.072 29.721 29.700 -0.085 0.000 1.054 19 E HN 0.383 nan 8.360 nan 0.000 0.462 20 K N -0.598 119.787 120.400 -0.025 0.000 2.306 20 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 20 K C 1.467 178.059 176.600 -0.013 0.000 1.083 20 K CA 0.867 57.143 56.287 -0.018 0.000 0.959 20 K CB 0.064 32.556 32.500 -0.012 0.000 0.994 20 K HN 0.097 nan 8.250 nan 0.000 0.492 21 A N 1.626 124.438 122.820 -0.012 0.000 2.248 21 A HA 0.024 4.344 4.320 -0.000 0.000 0.210 21 A C 1.944 179.522 177.584 -0.010 0.000 1.174 21 A CA 0.682 52.712 52.037 -0.011 0.000 0.750 21 A CB -0.493 18.500 19.000 -0.012 0.000 0.780 21 A HN 0.068 nan 8.150 nan 0.000 0.478 22 V N 0.099 120.007 119.914 -0.011 0.000 2.221 22 V HA -0.343 3.777 4.120 -0.000 0.000 0.244 22 V C 2.407 178.497 176.094 -0.006 0.000 1.043 22 V CA 2.348 64.642 62.300 -0.008 0.000 0.996 22 V CB -0.939 30.876 31.823 -0.012 0.000 0.636 22 V HN 0.770 nan 8.190 nan 0.000 0.454 23 E N 0.640 120.836 120.200 -0.007 0.000 2.233 23 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 23 E C 1.684 178.282 176.600 -0.004 0.000 1.004 23 E CA 1.475 57.871 56.400 -0.005 0.000 0.819 23 E CB -0.156 29.540 29.700 -0.007 0.000 0.738 23 E HN 0.754 nan 8.360 nan 0.000 0.478 24 S N -0.707 114.990 115.700 -0.005 0.000 2.768 24 S HA 0.323 4.793 4.470 -0.000 0.000 0.246 24 S C 1.147 175.745 174.600 -0.004 0.000 1.006 24 S CA -0.026 58.171 58.200 -0.004 0.000 1.075 24 S CB 0.114 63.311 63.200 -0.006 0.000 0.786 24 S HN 0.502 nan 8.310 nan 0.000 0.468 25 G N 2.084 110.883 108.800 -0.002 0.000 2.704 25 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.344 25 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.344 25 G C -0.235 174.663 174.900 -0.003 0.000 1.200 25 G CA 1.153 46.252 45.100 -0.001 0.000 0.962 25 G HN 0.607 nan 8.290 nan 0.000 0.552 26 D N -0.165 120.234 120.400 -0.003 0.000 2.687 26 D HA 0.722 5.362 4.640 -0.000 0.000 0.264 26 D C 0.609 176.902 176.300 -0.011 0.000 1.091 26 D CA 0.119 54.114 54.000 -0.008 0.000 1.123 26 D CB 1.592 42.390 40.800 -0.003 0.000 1.407 26 D HN 0.873 nan 8.370 nan 0.000 0.591 27 K N -1.653 118.736 120.400 -0.019 0.000 3.537 27 K HA 0.175 4.495 4.320 -0.000 0.000 0.472 27 K C -1.067 175.512 176.600 -0.036 0.000 0.784 27 K CA -0.953 55.322 56.287 -0.021 0.000 0.726 27 K CB -0.083 32.406 32.500 -0.018 0.000 1.445 27 K HN 0.217 nan 8.250 nan 0.000 0.585 28 K N 1.970 122.348 120.400 -0.037 0.000 2.344 28 K HA 0.155 4.475 4.320 -0.000 0.000 0.260 28 K C -1.887 174.668 176.600 -0.076 0.000 0.988 28 K CA -0.386 55.868 56.287 -0.053 0.000 0.909 28 K CB -0.137 32.337 32.500 -0.043 0.000 0.968 28 K HN 0.370 nan 8.250 nan 0.000 0.505 29 P HA 0.086 nan 4.420 nan 0.000 0.239 29 P C -0.064 177.183 177.300 -0.089 0.000 1.302 29 P CA 0.133 63.151 63.100 -0.136 0.000 0.676 29 P CB 0.379 31.970 31.700 -0.182 0.000 1.093 30 L N -3.129 118.044 121.223 -0.082 0.000 2.789 30 L HA 0.383 4.723 4.340 -0.000 0.000 0.258 30 L C -0.561 176.286 176.870 -0.038 0.000 0.966 30 L CA -0.722 54.091 54.840 -0.046 0.000 0.916 30 L CB 2.564 44.604 42.059 -0.031 0.000 1.475 30 L HN 0.080 nan 8.230 nan 0.000 0.418 31 R N 1.031 121.522 120.500 -0.016 0.000 2.337 31 R HA 0.741 5.081 4.340 -0.000 0.000 0.319 31 R C -1.232 175.068 176.300 0.001 0.000 0.954 31 R CA -0.020 56.070 56.100 -0.017 0.000 0.840 31 R CB 1.554 31.810 30.300 -0.073 0.000 1.164 31 R HN 0.710 nan 8.270 nan 0.000 0.472 32 T N 2.190 116.703 114.554 -0.069 0.000 2.626 32 T HA 0.439 4.789 4.350 -0.000 0.000 0.279 32 T C -0.258 174.268 174.700 -0.291 0.000 0.983 32 T CA -0.625 61.471 62.100 -0.008 0.000 1.059 32 T CB 1.175 70.089 68.868 0.076 0.000 1.396 32 T HN 0.595 nan 8.240 nan 0.000 0.519 33 W N 0.405 121.707 121.300 0.004 0.000 4.886 33 W HA 0.109 4.769 4.660 0.000 0.000 0.170 33 W C 0.667 177.185 176.519 -0.001 0.000 1.103 33 W CA 0.211 57.506 57.345 -0.084 0.000 1.761 33 W CB -0.498 28.895 29.460 -0.111 0.000 0.566 33 W HN 0.670 nan 8.180 nan 0.000 1.038 34 S N 3.147 119.040 115.700 0.321 0.000 2.711 34 S HA 0.019 4.489 4.470 -0.000 0.000 0.335 34 S C 0.850 175.565 174.600 0.192 0.000 1.175 34 S CA 0.038 58.388 58.200 0.249 0.000 1.372 34 S CB -0.174 63.201 63.200 0.292 0.000 1.337 34 S HN 0.405 nan 8.310 nan 0.000 0.572 35 R N 2.003 122.598 120.500 0.158 0.000 2.297 35 R HA 0.237 4.577 4.340 -0.000 0.000 0.197 35 R C 1.372 177.754 176.300 0.137 0.000 0.943 35 R CA -0.035 56.151 56.100 0.143 0.000 1.038 35 R CB -0.214 30.160 30.300 0.123 0.000 0.957 35 R HN 0.397 nan 8.270 nan 0.000 0.484 36 R N 1.512 122.089 120.500 0.128 0.000 2.323 36 R HA 0.054 4.394 4.340 -0.000 0.000 0.198 36 R C 0.047 176.442 176.300 0.158 0.000 0.988 36 R CA 0.563 56.717 56.100 0.089 0.000 1.041 36 R CB 0.239 30.549 30.300 0.016 0.000 0.926 36 R HN 0.344 nan 8.270 nan 0.000 0.476 37 S N -0.783 115.058 115.700 0.235 0.000 2.565 37 S HA 0.302 4.772 4.470 -0.000 0.000 0.274 37 S C 0.330 175.081 174.600 0.251 0.000 1.309 37 S CA -0.878 57.513 58.200 0.319 0.000 1.043 37 S CB 1.765 65.135 63.200 0.282 0.000 0.939 37 S HN 0.012 nan 8.310 nan 0.000 0.504 38 T N 2.575 117.280 114.554 0.252 0.000 2.770 38 T HA 0.411 4.761 4.350 -0.000 0.000 0.281 38 T C 0.245 174.915 174.700 -0.049 0.000 0.981 38 T CA -0.662 61.459 62.100 0.035 0.000 0.955 38 T CB 0.119 68.884 68.868 -0.172 0.000 1.060 38 T HN 0.538 nan 8.240 nan 0.000 0.531 39 I N 0.834 121.247 120.570 -0.263 0.000 2.460 39 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 39 I C -0.708 175.090 176.117 -0.531 0.000 0.989 39 I CA -0.773 60.425 61.300 -0.171 0.000 1.173 39 I CB 1.066 39.068 38.000 0.004 0.000 1.338 39 I HN 0.564 nan 8.210 nan 0.000 0.456 40 F N 4.716 124.689 119.950 0.038 0.000 2.603 40 F HA 0.414 4.941 4.527 -0.000 0.000 0.317 40 F C -1.660 174.150 175.800 0.016 0.000 1.066 40 F CA -1.703 56.311 58.000 0.024 0.000 0.941 40 F CB 1.001 40.008 39.000 0.012 0.000 1.291 40 F HN 0.235 nan 8.300 nan 0.000 0.472 41 P HA -0.194 nan 4.420 nan 0.000 0.220 41 P C 1.005 178.362 177.300 0.095 0.000 1.144 41 P CA 1.398 64.563 63.100 0.108 0.000 0.800 41 P CB 0.098 31.852 31.700 0.090 0.000 0.772 42 N N -1.413 117.360 118.700 0.122 0.000 2.571 42 N HA -0.071 4.669 4.740 -0.000 0.000 0.189 42 N C 1.226 176.773 175.510 0.061 0.000 1.154 42 N CA 0.899 53.989 53.050 0.068 0.000 0.907 42 N CB -0.486 38.022 38.487 0.035 0.000 0.977 42 N HN 0.130 nan 8.380 nan 0.000 0.449 43 M N -0.771 118.878 119.600 0.081 0.000 2.379 43 M HA 0.270 4.750 4.480 -0.000 0.000 0.265 43 M C -0.040 176.273 176.300 0.022 0.000 1.095 43 M CA -0.193 55.136 55.300 0.048 0.000 1.075 43 M CB 0.678 33.318 32.600 0.066 0.000 1.443 43 M HN -0.053 nan 8.290 nan 0.000 0.519 44 I N 2.217 122.807 120.570 0.033 0.000 2.828 44 I HA -0.080 4.090 4.170 -0.000 0.000 0.292 44 I C 1.243 177.371 176.117 0.019 0.000 1.206 44 I CA 0.931 62.245 61.300 0.023 0.000 1.420 44 I CB -0.368 37.651 38.000 0.031 0.000 1.368 44 I HN 0.679 nan 8.210 nan 0.000 0.556 45 G N 4.982 113.794 108.800 0.019 0.000 2.153 45 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 45 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 45 G C 0.163 175.073 174.900 0.017 0.000 0.994 45 G CA -0.271 44.845 45.100 0.027 0.000 0.698 45 G HN 0.407 nan 8.290 nan 0.000 0.521 46 L N -0.557 120.664 121.223 -0.003 0.000 2.902 46 L HA 0.865 5.205 4.340 -0.000 0.000 0.229 46 L C 0.862 177.686 176.870 -0.078 0.000 1.324 46 L CA 0.236 55.059 54.840 -0.030 0.000 1.230 46 L CB 0.589 42.632 42.059 -0.028 0.000 2.134 46 L HN 0.214 nan 8.230 nan 0.000 0.567 47 T N 1.152 115.634 114.554 -0.120 0.000 3.172 47 T HA 0.645 4.995 4.350 -0.000 0.000 0.320 47 T C -0.592 174.004 174.700 -0.173 0.000 1.085 47 T CA -0.269 61.696 62.100 -0.226 0.000 1.052 47 T CB 1.725 70.422 68.868 -0.285 0.000 1.107 47 T HN 0.298 nan 8.240 nan 0.000 0.458 48 I N 1.921 122.381 120.570 -0.183 0.000 2.571 48 I HA 0.537 4.707 4.170 -0.000 0.000 0.286 48 I C -0.074 175.975 176.117 -0.112 0.000 1.134 48 I CA -1.129 60.102 61.300 -0.116 0.000 1.052 48 I CB 1.767 39.727 38.000 -0.067 0.000 1.237 48 I HN 0.814 nan 8.210 nan 0.000 0.435 49 A N 6.841 129.606 122.820 -0.092 0.000 2.347 49 A HA 0.611 4.931 4.320 -0.000 0.000 0.287 49 A C -0.208 177.358 177.584 -0.030 0.000 1.199 49 A CA -0.220 51.782 52.037 -0.059 0.000 0.851 49 A CB 0.159 19.128 19.000 -0.052 0.000 1.118 49 A HN 0.448 nan 8.150 nan 0.000 0.525 50 V N 4.550 124.443 119.914 -0.036 0.000 2.427 50 V HA 0.176 4.296 4.120 -0.000 0.000 0.286 50 V C 0.733 176.739 176.094 -0.146 0.000 1.034 50 V CA -0.776 61.477 62.300 -0.077 0.000 0.893 50 V CB 1.144 32.975 31.823 0.013 0.000 0.982 50 V HN 0.948 nan 8.190 nan 0.000 0.452 51 H N 4.492 123.216 119.070 -0.577 0.000 2.897 51 H HA 0.129 4.685 4.556 -0.000 0.000 0.347 51 H C 0.085 175.312 175.328 -0.168 0.000 1.068 51 H CA 1.349 57.015 56.048 -0.636 0.000 1.426 51 H CB 1.008 30.097 29.762 -1.122 0.000 1.410 51 H HN 0.884 nan 8.280 nan 0.000 0.597 52 N N 1.402 119.855 118.700 -0.411 0.000 3.261 52 N HA 0.125 4.865 4.740 -0.000 0.000 0.217 52 N C 1.151 176.603 175.510 -0.097 0.000 1.152 52 N CA 0.305 53.288 53.050 -0.111 0.000 1.153 52 N CB 0.505 38.940 38.487 -0.087 0.000 1.474 52 N HN 0.612 nan 8.380 nan 0.000 0.577 53 G N -0.001 108.683 108.800 -0.194 0.000 2.682 53 G HA2 0.178 4.138 3.960 -0.000 0.000 0.200 53 G HA3 0.178 4.138 3.960 -0.000 0.000 0.200 53 G C 1.230 176.106 174.900 -0.040 0.000 1.179 53 G CA 0.018 45.109 45.100 -0.014 0.000 0.718 53 G HN 0.116 nan 8.290 nan 0.000 0.685 54 R N -0.633 119.826 120.500 -0.069 0.000 2.052 54 R HA 0.308 4.648 4.340 -0.000 0.000 0.224 54 R C 1.074 177.355 176.300 -0.032 0.000 1.149 54 R CA 0.907 57.000 56.100 -0.011 0.000 0.962 54 R CB -0.048 30.251 30.300 -0.003 0.000 0.856 54 R HN 0.230 nan 8.270 nan 0.000 0.433 55 Q N -0.881 118.852 119.800 -0.111 0.000 3.232 55 Q HA 0.302 4.642 4.340 -0.000 0.000 0.348 55 Q C -0.834 175.139 176.000 -0.045 0.000 0.877 55 Q CA -0.525 55.257 55.803 -0.036 0.000 0.835 55 Q CB 0.876 29.589 28.738 -0.042 0.000 1.450 55 Q HN 0.353 nan 8.270 nan 0.000 0.471 56 H N 0.390 119.318 119.070 -0.238 0.000 2.519 56 H HA 0.456 5.012 4.556 -0.000 0.000 0.316 56 H C -0.066 175.177 175.328 -0.142 0.000 1.065 56 H CA -0.894 55.022 56.048 -0.221 0.000 1.264 56 H CB 1.416 31.022 29.762 -0.259 0.000 1.413 56 H HN 0.207 nan 8.280 nan 0.000 0.465 57 V N 2.207 122.126 119.914 0.008 0.000 2.461 57 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 57 V C -2.265 173.828 176.094 -0.002 0.000 1.047 57 V CA -2.305 59.999 62.300 0.007 0.000 0.955 57 V CB 0.853 32.688 31.823 0.021 0.000 0.988 57 V HN 0.612 nan 8.190 nan 0.000 0.471 58 P HA 0.287 nan 4.420 nan 0.000 0.271 58 P C -0.365 176.887 177.300 -0.080 0.000 1.220 58 P CA 0.176 63.218 63.100 -0.097 0.000 0.768 58 P CB 1.496 33.126 31.700 -0.116 0.000 0.848 59 V N 1.267 121.072 119.914 -0.181 0.000 2.960 59 V HA 0.652 4.772 4.120 -0.000 0.000 0.315 59 V C -1.060 174.866 176.094 -0.279 0.000 1.087 59 V CA -0.995 61.255 62.300 -0.085 0.000 0.982 59 V CB 1.841 33.606 31.823 -0.097 0.000 1.039 59 V HN 0.168 nan 8.190 nan 0.000 0.437 60 F N 2.178 122.063 119.950 -0.108 0.000 2.363 60 F HA 0.514 5.041 4.527 -0.000 0.000 0.366 60 F C 0.353 176.073 175.800 -0.133 0.000 1.083 60 F CA -1.043 56.901 58.000 -0.094 0.000 1.176 60 F CB 1.175 40.138 39.000 -0.063 0.000 1.432 60 F HN 0.344 nan 8.300 nan 0.000 0.482 61 V N 2.563 122.447 119.914 -0.051 0.000 2.546 61 V HA -0.132 3.988 4.120 -0.000 0.000 0.279 61 V C 1.287 177.364 176.094 -0.028 0.000 0.968 61 V CA 0.934 63.173 62.300 -0.102 0.000 1.157 61 V CB -0.168 31.600 31.823 -0.092 0.000 0.938 61 V HN 0.931 nan 8.190 nan 0.000 0.464 62 T N 2.549 117.082 114.554 -0.035 0.000 2.845 62 T HA -0.103 4.247 4.350 -0.000 0.000 0.224 62 T C 1.213 175.918 174.700 0.008 0.000 1.102 62 T CA 1.688 63.788 62.100 0.001 0.000 1.937 62 T CB 0.127 68.994 68.868 -0.000 0.000 1.225 62 T HN 0.918 nan 8.240 nan 0.000 0.383 63 D N -1.692 118.718 120.400 0.017 0.000 1.996 63 D HA -0.021 4.619 4.640 -0.000 0.000 0.613 63 D C 0.953 177.283 176.300 0.050 0.000 0.806 63 D CA 0.277 54.295 54.000 0.030 0.000 1.127 63 D CB -0.437 40.379 40.800 0.027 0.000 1.417 63 D HN 0.609 nan 8.370 nan 0.000 0.450 64 E N 0.883 121.118 120.200 0.060 0.000 2.479 64 E HA 0.138 4.488 4.350 -0.000 0.000 0.193 64 E C 1.684 178.390 176.600 0.177 0.000 1.049 64 E CA 0.281 56.738 56.400 0.094 0.000 0.870 64 E CB -0.195 29.551 29.700 0.076 0.000 0.944 64 E HN 0.401 nan 8.360 nan 0.000 0.492 65 M N -1.091 118.610 119.600 0.169 0.000 2.576 65 M HA 0.248 4.728 4.480 -0.000 0.000 0.322 65 M C 0.925 177.457 176.300 0.388 0.000 1.184 65 M CA -0.249 55.248 55.300 0.328 0.000 0.967 65 M CB 0.571 33.244 32.600 0.122 0.000 1.372 65 M HN 0.009 nan 8.290 nan 0.000 0.509 66 V N -1.642 118.391 119.914 0.198 0.000 2.307 66 V HA 0.087 4.207 4.120 -0.000 0.000 0.245 66 V C 1.977 178.057 176.094 -0.024 0.000 1.045 66 V CA 1.887 64.219 62.300 0.053 0.000 1.024 66 V CB -1.858 29.963 31.823 -0.004 0.000 0.651 66 V HN 0.592 nan 8.190 nan 0.000 0.449 67 G N -0.197 108.556 108.800 -0.078 0.000 3.186 67 G HA2 0.142 4.102 3.960 -0.000 0.000 0.214 67 G HA3 0.142 4.102 3.960 -0.000 0.000 0.214 67 G C 0.118 174.750 174.900 -0.447 0.000 1.222 67 G CA 0.073 45.009 45.100 -0.274 0.000 0.921 67 G HN 0.742 nan 8.290 nan 0.000 0.504 68 H N -1.697 117.392 119.070 0.030 0.000 2.855 68 H HA 0.500 5.056 4.556 -0.000 0.000 0.363 68 H C 0.481 175.869 175.328 0.100 0.000 1.185 68 H CA -0.955 55.136 56.048 0.072 0.000 1.174 68 H CB 1.537 31.405 29.762 0.177 0.000 1.857 68 H HN -0.218 nan 8.280 nan 0.000 0.565 69 K N 0.247 120.782 120.400 0.225 0.000 2.916 69 K HA 0.153 4.473 4.320 -0.000 0.000 0.183 69 K C 0.346 177.158 176.600 0.355 0.000 1.138 69 K CA 0.136 56.541 56.287 0.197 0.000 1.346 69 K CB -0.052 32.515 32.500 0.112 0.000 1.866 69 K HN 0.345 nan 8.250 nan 0.000 0.503 70 L N -0.825 120.588 121.223 0.316 0.000 3.888 70 L HA 0.267 4.607 4.340 -0.000 0.000 0.369 70 L C 0.902 177.968 176.870 0.327 0.000 1.200 70 L CA 0.551 55.638 54.840 0.412 0.000 1.268 70 L CB 0.628 42.830 42.059 0.237 0.000 1.573 70 L HN 0.566 nan 8.230 nan 0.000 0.632 71 G N -1.022 107.868 108.800 0.150 0.000 2.762 71 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 71 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 71 G C 1.005 175.860 174.900 -0.076 0.000 1.134 71 G CA 0.331 45.468 45.100 0.061 0.000 0.781 71 G HN 0.347 nan 8.290 nan 0.000 0.528 72 E N 0.594 120.593 120.200 -0.334 0.000 2.160 72 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 72 E C 0.298 176.577 176.600 -0.536 0.000 0.991 72 E CA 0.704 56.765 56.400 -0.565 0.000 0.810 72 E CB -0.288 28.857 29.700 -0.925 0.000 0.742 72 E HN 0.569 nan 8.360 nan 0.000 0.466 73 F N -0.287 119.658 119.950 -0.008 0.000 2.611 73 F HA 0.663 5.190 4.527 -0.000 0.000 0.321 73 F C -0.017 175.788 175.800 0.007 0.000 1.208 73 F CA -0.964 57.032 58.000 -0.006 0.000 1.249 73 F CB 0.207 39.202 39.000 -0.008 0.000 1.514 73 F HN -0.123 nan 8.300 nan 0.000 0.561 74 A N 1.776 124.664 122.820 0.112 0.000 2.001 74 A HA 0.309 4.629 4.320 -0.000 0.000 0.259 74 A C -3.028 174.581 177.584 0.042 0.000 1.410 74 A CA -0.901 51.185 52.037 0.083 0.000 1.208 74 A CB 0.022 19.077 19.000 0.093 0.000 1.163 74 A HN 0.093 nan 8.150 nan 0.000 0.651 75 P HA 0.112 nan 4.420 nan 0.000 0.263 75 P C 1.056 178.372 177.300 0.027 0.000 1.247 75 P CA 0.670 63.784 63.100 0.023 0.000 0.876 75 P CB 0.723 32.440 31.700 0.027 0.000 0.928 76 T N 3.690 118.260 114.554 0.026 0.000 2.545 76 T HA -0.150 4.200 4.350 -0.000 0.000 0.261 76 T C 0.995 175.713 174.700 0.030 0.000 1.097 76 T CA 1.046 63.164 62.100 0.031 0.000 1.189 76 T CB -0.395 68.497 68.868 0.041 0.000 0.863 76 T HN 0.544 nan 8.240 nan 0.000 0.405 77 R N 3.412 123.925 120.500 0.022 0.000 2.586 77 R HA 0.091 4.431 4.340 -0.000 0.000 0.346 77 R C -0.816 175.513 176.300 0.047 0.000 1.044 77 R CA 0.134 56.246 56.100 0.019 0.000 1.004 77 R CB -0.887 29.403 30.300 -0.017 0.000 0.968 77 R HN 0.154 nan 8.270 nan 0.000 0.438 78 T N 3.841 118.435 114.554 0.066 0.000 2.834 78 T HA 0.063 4.413 4.350 -0.000 0.000 0.298 78 T C -0.794 174.016 174.700 0.184 0.000 0.966 78 T CA 0.086 62.244 62.100 0.097 0.000 1.141 78 T CB 0.250 69.159 68.868 0.069 0.000 0.905 78 T HN 0.460 nan 8.240 nan 0.000 0.535 79 Y N 3.873 124.176 120.300 0.006 0.000 2.391 79 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 79 Y C 0.488 176.391 175.900 0.004 0.000 0.965 79 Y CA -1.504 56.599 58.100 0.005 0.000 1.067 79 Y CB 0.825 39.287 38.460 0.004 0.000 1.199 79 Y HN 0.807 nan 8.280 nan 0.000 0.450 80 R N 0.000 120.350 120.500 -0.251 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.940 56.100 -0.266 0.000 0.921 80 R CB 0.000 30.081 30.300 -0.365 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535