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 1y38_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.692 174.600 0.153 0.000 1.055 1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 0.698 122.063 121.223 0.237 0.000 2.261 2 L HA 0.039 4.377 4.340 -0.002 0.000 0.216 2 L C 2.032 179.042 176.870 0.234 0.000 1.114 2 L CA 1.257 56.301 54.840 0.340 0.000 0.777 2 L CB -0.743 41.517 42.059 0.336 0.000 0.910 2 L HN 0.776 nan 8.230 nan 0.000 0.440 3 L N -1.278 120.022 121.223 0.128 0.000 2.141 3 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 3 L C 2.363 179.281 176.870 0.081 0.000 1.094 3 L CA 1.433 56.321 54.840 0.080 0.000 0.763 3 L CB -0.651 41.428 42.059 0.034 0.000 0.908 3 L HN 0.237 nan 8.230 nan 0.000 0.437 4 E N -1.817 118.413 120.200 0.051 0.000 2.086 4 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 4 E C 1.912 178.680 176.600 0.281 0.000 0.975 4 E CA 0.563 57.020 56.400 0.095 0.000 0.813 4 E CB -0.327 29.196 29.700 -0.294 0.000 0.768 4 E HN 0.261 nan 8.360 nan 0.000 0.457 5 F N 0.992 121.024 119.950 0.136 0.000 2.126 5 F HA -0.054 4.471 4.527 -0.002 0.000 0.299 5 F C 2.046 177.899 175.800 0.088 0.000 1.096 5 F CA 1.746 59.834 58.000 0.146 0.000 1.255 5 F CB -0.808 38.312 39.000 0.200 0.000 0.997 5 F HN 0.059 nan 8.300 nan 0.000 0.479 6 G N -0.188 108.624 108.800 0.020 0.000 2.422 6 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 6 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 6 G C 1.825 176.703 174.900 -0.036 0.000 1.140 6 G CA 0.706 45.743 45.100 -0.104 0.000 0.775 6 G HN 0.381 nan 8.290 nan 0.000 0.545 7 K N -0.159 120.280 120.400 0.065 0.000 2.025 7 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 7 K C 2.614 179.280 176.600 0.110 0.000 1.049 7 K CA 1.049 57.400 56.287 0.107 0.000 0.933 7 K CB -0.227 32.383 32.500 0.184 0.000 0.714 7 K HN 0.305 nan 8.250 nan 0.000 0.438 8 M N 0.646 120.313 119.600 0.112 0.000 2.108 8 M HA -0.185 4.294 4.480 -0.002 0.000 0.261 8 M C 2.191 178.475 176.300 -0.027 0.000 1.066 8 M CA 1.566 56.882 55.300 0.027 0.000 1.107 8 M CB -0.420 32.142 32.600 -0.064 0.000 1.356 8 M HN 0.146 nan 8.290 nan 0.000 0.406 9 I N 0.266 120.770 120.570 -0.110 0.000 2.163 9 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 9 I C 2.497 178.571 176.117 -0.072 0.000 1.085 9 I CA 1.138 62.344 61.300 -0.156 0.000 1.347 9 I CB -0.491 37.309 38.000 -0.332 0.000 1.044 9 I HN 0.281 nan 8.210 nan 0.000 0.408 10 L N 0.879 122.076 121.223 -0.043 0.000 2.131 10 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 10 L C 2.263 179.136 176.870 0.005 0.000 1.092 10 L CA 1.833 56.666 54.840 -0.011 0.000 0.759 10 L CB -0.586 41.474 42.059 0.002 0.000 0.903 10 L HN 0.193 nan 8.230 nan 0.000 0.435 11 E N -0.813 119.401 120.200 0.023 0.000 2.028 11 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 11 E C 2.000 178.614 176.600 0.022 0.000 0.984 11 E CA 1.206 57.629 56.400 0.038 0.000 0.800 11 E CB -0.051 29.697 29.700 0.080 0.000 0.758 11 E HN 0.472 nan 8.360 nan 0.000 0.448 12 E N -0.227 119.979 120.200 0.011 0.000 2.152 12 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 12 E C 2.162 178.766 176.600 0.006 0.000 0.983 12 E CA 1.623 58.026 56.400 0.005 0.000 0.818 12 E CB 0.021 29.715 29.700 -0.009 0.000 0.758 12 E HN 0.365 nan 8.360 nan 0.000 0.467 13 T N -2.805 111.750 114.554 0.002 0.000 3.000 13 T HA 0.376 4.725 4.350 -0.002 0.000 0.248 13 T C 1.012 175.699 174.700 -0.022 0.000 1.034 13 T CA 0.737 62.837 62.100 0.001 0.000 1.060 13 T CB 0.707 69.596 68.868 0.036 0.000 0.983 13 T HN 0.271 nan 8.240 nan 0.000 0.482 17 L N 2.020 123.237 121.223 -0.010 0.000 2.331 17 L HA 0.189 4.527 4.340 -0.002 0.000 0.278 17 L C 1.640 178.531 176.870 0.035 0.000 1.106 17 L CA 0.053 54.898 54.840 0.008 0.000 0.824 17 L CB 1.189 43.253 42.059 0.008 0.000 1.142 17 L HN 0.994 nan 8.230 nan 0.000 0.443 18 A N 4.862 127.690 122.820 0.013 0.000 1.915 18 A HA -0.158 4.160 4.320 -0.002 0.000 0.220 18 A C 1.005 178.619 177.584 0.050 0.000 1.198 18 A CA 1.409 53.445 52.037 -0.003 0.000 0.647 18 A CB -0.482 18.476 19.000 -0.070 0.000 0.825 18 A HN 0.607 nan 8.150 nan 0.000 0.456 19 I N -0.619 119.987 120.570 0.059 0.000 2.353 19 I HA 0.208 4.377 4.170 -0.002 0.000 0.293 19 I C -1.716 174.428 176.117 0.046 0.000 0.992 19 I CA -1.785 59.563 61.300 0.080 0.000 1.268 19 I CB 2.162 40.230 38.000 0.113 0.000 1.387 19 I HN 0.018 nan 8.210 nan 0.000 0.478 20 P HA -0.044 nan 4.420 nan 0.000 0.214 20 P C 1.529 178.829 177.300 0.001 0.000 1.167 20 P CA 0.916 64.035 63.100 0.033 0.000 0.882 20 P CB 0.307 32.022 31.700 0.026 0.000 0.777 21 S N -1.266 114.399 115.700 -0.057 0.000 2.414 21 S HA -0.234 4.235 4.470 -0.002 0.000 0.241 21 S C 0.959 175.298 174.600 -0.435 0.000 1.079 21 S CA 1.858 59.925 58.200 -0.221 0.000 1.087 21 S CB -1.167 61.800 63.200 -0.388 0.000 0.927 21 S HN 0.278 nan 8.310 nan 0.000 0.456 22 Y N -0.201 120.023 120.300 -0.127 0.000 2.707 22 Y HA 0.300 4.848 4.550 -0.003 0.000 0.249 22 Y C 1.716 177.498 175.900 -0.197 0.000 1.166 22 Y CA -0.067 57.883 58.100 -0.249 0.000 1.184 22 Y CB 0.410 38.555 38.460 -0.525 0.000 1.240 22 Y HN 0.314 nan 8.280 nan 0.000 0.547 23 S N -1.593 114.094 115.700 -0.022 0.000 2.512 23 S HA 0.092 4.561 4.470 -0.002 0.000 0.216 23 S C 0.816 175.369 174.600 -0.078 0.000 1.006 23 S CA 0.361 58.482 58.200 -0.132 0.000 0.915 23 S CB -0.014 63.192 63.200 0.009 0.000 0.824 23 S HN 0.141 nan 8.310 nan 0.000 0.497 24 S N 0.061 115.769 115.700 0.014 0.000 2.701 24 S HA 0.392 4.861 4.470 -0.002 0.000 0.228 24 S C -0.983 173.647 174.600 0.049 0.000 0.948 24 S CA -0.657 57.565 58.200 0.037 0.000 1.129 24 S CB -0.532 62.703 63.200 0.058 0.000 1.352 24 S HN 0.401 nan 8.310 nan 0.000 0.446 25 Y N 2.128 122.374 120.300 -0.089 0.000 2.328 25 Y HA 0.607 5.156 4.550 -0.002 0.000 0.336 25 Y C 0.837 176.664 175.900 -0.121 0.000 0.960 25 Y CA 0.811 58.835 58.100 -0.127 0.000 1.134 25 Y CB 0.914 39.244 38.460 -0.216 0.000 1.166 25 Y HN 0.798 nan 8.280 nan 0.000 0.464 26 G N 2.988 111.567 108.800 -0.369 0.000 2.564 26 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.273 26 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.273 26 G C 0.638 175.481 174.900 -0.094 0.000 1.242 26 G CA 0.041 44.933 45.100 -0.347 0.000 0.951 26 G HN 0.844 nan 8.290 nan 0.000 0.564 27 c N -1.116 117.452 118.600 -0.053 0.000 2.780 27 c HA 0.483 5.052 4.570 -0.002 0.000 0.267 27 c C 1.794 175.670 174.090 -0.355 0.000 1.266 27 c CA 1.216 57.473 56.329 -0.119 0.000 1.709 27 c CB -1.046 41.420 42.510 -0.074 0.000 1.975 27 c HN 0.496 nan 8.230 nan 0.000 0.582 28 Y N -1.747 118.589 120.300 0.059 0.000 2.494 28 Y HA 0.236 4.785 4.550 -0.003 0.000 0.271 28 Y C 1.455 177.380 175.900 0.042 0.000 1.113 28 Y CA -0.359 57.793 58.100 0.088 0.000 1.240 28 Y CB -0.241 38.322 38.460 0.170 0.000 1.268 28 Y HN 0.034 nan 8.280 nan 0.000 0.510 29 c N 2.602 121.305 118.600 0.171 0.000 2.573 29 c HA 0.571 5.139 4.570 -0.002 0.000 0.369 29 c C 1.248 175.262 174.090 -0.126 0.000 1.205 29 c CA 0.832 57.204 56.329 0.072 0.000 1.535 29 c CB -1.675 40.909 42.510 0.124 0.000 2.159 29 c HN 0.820 nan 8.230 nan 0.000 0.558 30 G N 2.459 111.055 108.800 -0.341 0.000 2.286 30 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.118 30 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.118 30 G C -0.078 174.253 174.900 -0.948 0.000 1.267 30 G CA -0.160 44.428 45.100 -0.855 0.000 1.171 30 G HN 0.409 nan 8.290 nan 0.000 0.465 31 W N 0.926 122.289 121.300 0.105 0.000 2.942 31 W HA 0.295 4.953 4.660 -0.004 0.000 0.260 31 W C 2.171 178.724 176.519 0.057 0.000 1.101 31 W CA 0.778 58.180 57.345 0.095 0.000 1.436 31 W CB -0.472 29.041 29.460 0.089 0.000 0.883 31 W HN 0.841 nan 8.180 nan 0.000 0.646 32 G N 1.463 110.365 108.800 0.169 0.000 2.586 32 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.218 32 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.218 32 G C 1.234 176.135 174.900 0.001 0.000 1.216 32 G CA 1.916 47.060 45.100 0.072 0.000 0.786 32 G HN 0.431 nan 8.290 nan 0.000 0.583 33 G N -0.422 108.298 108.800 -0.133 0.000 2.392 33 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.290 33 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.290 33 G C -0.124 174.599 174.900 -0.295 0.000 1.032 33 G CA 0.757 45.703 45.100 -0.256 0.000 1.269 33 G HN 0.750 nan 8.290 nan 0.000 0.511 34 K N -0.520 119.548 120.400 -0.554 0.000 2.551 34 K HA 0.721 5.040 4.320 -0.002 0.000 0.269 34 K C 0.632 177.136 176.600 -0.161 0.000 0.949 34 K CA -0.176 55.987 56.287 -0.207 0.000 0.849 34 K CB 2.213 34.671 32.500 -0.070 0.000 1.411 34 K HN 1.751 nan 8.250 nan 0.000 0.432 35 G N 0.563 109.413 108.800 0.083 0.000 2.527 35 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.227 35 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.227 35 G C -0.923 174.122 174.900 0.242 0.000 1.291 35 G CA -0.637 44.541 45.100 0.129 0.000 0.904 35 G HN 0.474 nan 8.290 nan 0.000 0.577 36 T N 3.483 118.128 114.554 0.152 0.000 2.779 36 T HA 0.627 4.976 4.350 -0.002 0.000 0.280 36 T C -2.331 172.404 174.700 0.059 0.000 0.987 36 T CA -0.485 61.646 62.100 0.052 0.000 0.966 36 T CB 1.796 70.654 68.868 -0.017 0.000 0.933 36 T HN 0.516 nan 8.240 nan 0.000 0.442 37 P HA 0.014 nan 4.420 nan 0.000 0.264 37 P C 0.677 177.912 177.300 -0.109 0.000 1.173 37 P CA 0.048 63.118 63.100 -0.049 0.000 0.761 37 P CB 0.594 32.160 31.700 -0.224 0.000 0.794 38 K N 1.625 121.902 120.400 -0.204 0.000 2.323 38 K HA 0.058 4.376 4.320 -0.002 0.000 0.197 38 K C 0.472 176.833 176.600 -0.398 0.000 1.043 38 K CA 0.897 56.968 56.287 -0.360 0.000 0.997 38 K CB 0.051 32.116 32.500 -0.725 0.000 0.807 38 K HN 0.654 nan 8.250 nan 0.000 0.497 39 D N -2.429 117.778 120.400 -0.321 0.000 2.779 39 D HA 0.163 4.801 4.640 -0.002 0.000 0.331 39 D C 0.598 176.851 176.300 -0.079 0.000 1.331 39 D CA -0.125 53.755 54.000 -0.198 0.000 0.866 39 D CB 0.247 40.892 40.800 -0.260 0.000 1.409 39 D HN -0.168 nan 8.370 nan 0.000 0.486 40 A N 0.068 122.875 122.820 -0.022 0.000 1.884 40 A HA -0.197 4.121 4.320 -0.002 0.000 0.219 40 A C 1.997 179.618 177.584 0.062 0.000 1.197 40 A CA 3.233 55.284 52.037 0.022 0.000 0.637 40 A CB -1.545 17.482 19.000 0.044 0.000 0.827 40 A HN 0.653 nan 8.150 nan 0.000 0.450 41 T N -0.649 113.946 114.554 0.068 0.000 2.788 41 T HA -0.127 4.222 4.350 -0.002 0.000 0.268 41 T C 1.704 176.485 174.700 0.136 0.000 1.044 41 T CA 1.573 63.736 62.100 0.106 0.000 1.139 41 T CB -0.405 68.376 68.868 -0.145 0.000 0.867 41 T HN 0.546 nan 8.240 nan 0.000 0.454 42 D N 0.776 121.235 120.400 0.097 0.000 2.178 42 D HA -0.034 4.604 4.640 -0.002 0.000 0.201 42 D C 2.346 178.732 176.300 0.143 0.000 0.980 42 D CA 0.872 54.957 54.000 0.141 0.000 0.842 42 D CB -0.003 40.809 40.800 0.021 0.000 0.948 42 D HN 0.293 nan 8.370 nan 0.000 0.472 43 R N -0.555 119.989 120.500 0.073 0.000 2.090 43 R HA -0.022 4.317 4.340 -0.002 0.000 0.228 43 R C 2.575 178.949 176.300 0.123 0.000 1.110 43 R CA 0.840 56.980 56.100 0.068 0.000 0.973 43 R CB -0.631 29.674 30.300 0.008 0.000 0.869 43 R HN 0.249 nan 8.270 nan 0.000 0.440 44 c N 0.060 118.735 118.600 0.124 0.000 2.403 44 c HA -0.168 4.401 4.570 -0.002 0.000 0.277 44 c C 2.740 176.869 174.090 0.064 0.000 1.248 44 c CA 0.569 56.935 56.329 0.062 0.000 1.762 44 c CB -0.749 41.815 42.510 0.090 0.000 2.014 44 c HN 0.630 nan 8.230 nan 0.000 0.486 45 c N -1.039 117.692 118.600 0.219 0.000 2.533 45 c HA 0.068 4.637 4.570 -0.002 0.000 0.272 45 c C 2.246 176.435 174.090 0.165 0.000 1.371 45 c CA -0.079 56.382 56.329 0.220 0.000 1.758 45 c CB -1.643 41.048 42.510 0.302 0.000 1.972 45 c HN 0.684 nan 8.230 nan 0.000 0.522 46 F N 1.951 121.873 119.950 -0.048 0.000 2.128 46 F HA -0.072 4.454 4.527 -0.002 0.000 0.295 46 F C 2.159 177.856 175.800 -0.172 0.000 1.100 46 F CA 1.562 59.392 58.000 -0.283 0.000 1.260 46 F CB -0.507 38.126 39.000 -0.612 0.000 1.009 46 F HN -0.004 nan 8.300 nan 0.000 0.476 47 V N 0.871 120.692 119.914 -0.154 0.000 2.407 47 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 47 V C 2.588 178.521 176.094 -0.268 0.000 1.055 47 V CA 2.252 64.407 62.300 -0.241 0.000 1.049 47 V CB -1.083 30.703 31.823 -0.063 0.000 0.662 47 V HN 0.560 nan 8.190 nan 0.000 0.455 48 H N 1.812 120.705 119.070 -0.296 0.000 2.293 48 H HA -0.176 4.378 4.556 -0.002 0.000 0.300 48 H C 1.976 177.033 175.328 -0.453 0.000 1.082 48 H CA 2.232 58.050 56.048 -0.382 0.000 1.308 48 H CB -0.124 29.410 29.762 -0.379 0.000 1.375 48 H HN 0.716 nan 8.280 nan 0.000 0.495 49 D N -0.672 119.543 120.400 -0.310 0.000 2.363 49 D HA -0.034 4.605 4.640 -0.002 0.000 0.226 49 D C 1.869 178.022 176.300 -0.244 0.000 1.020 49 D CA 0.277 54.108 54.000 -0.281 0.000 0.892 49 D CB -0.622 40.165 40.800 -0.021 0.000 0.900 49 D HN 0.158 nan 8.370 nan 0.000 0.531 50 c N -0.889 117.482 118.600 -0.381 0.000 2.492 50 c HA 0.028 4.597 4.570 -0.002 0.000 0.279 50 c C 2.769 176.718 174.090 -0.235 0.000 1.335 50 c CA -0.064 56.046 56.329 -0.365 0.000 1.734 50 c CB -0.890 41.286 42.510 -0.558 0.000 2.027 50 c HN 0.701 nan 8.230 nan 0.000 0.496 51 c N -0.164 118.274 118.600 -0.271 0.000 2.440 51 c HA -0.093 4.475 4.570 -0.002 0.000 0.278 51 c C 2.512 176.555 174.090 -0.079 0.000 1.295 51 c CA 0.915 57.124 56.329 -0.201 0.000 1.738 51 c CB -1.439 40.903 42.510 -0.280 0.000 1.987 51 c HN 0.661 nan 8.230 nan 0.000 0.492 52 Y N 0.931 121.034 120.300 -0.329 0.000 2.509 52 Y HA 0.112 4.660 4.550 -0.003 0.000 0.293 52 Y C 2.520 178.332 175.900 -0.147 0.000 1.133 52 Y CA 1.100 59.052 58.100 -0.247 0.000 1.283 52 Y CB -1.154 37.158 38.460 -0.247 0.000 1.001 52 Y HN 0.448 nan 8.280 nan 0.000 0.555 53 G N -1.067 107.738 108.800 0.009 0.000 2.712 53 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.212 53 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.212 53 G C 1.285 176.166 174.900 -0.033 0.000 1.142 53 G CA 0.150 45.241 45.100 -0.015 0.000 0.789 53 G HN 0.412 nan 8.290 nan 0.000 0.535 54 N N -0.168 118.503 118.700 -0.047 0.000 2.398 54 N HA 0.176 4.915 4.740 -0.002 0.000 0.188 54 N C 0.191 175.670 175.510 -0.052 0.000 1.122 54 N CA -0.140 52.880 53.050 -0.050 0.000 0.866 54 N CB 0.215 38.666 38.487 -0.060 0.000 0.970 54 N HN 0.199 nan 8.380 nan 0.000 0.462 55 L N 1.138 122.325 121.223 -0.059 0.000 2.935 55 L HA 0.423 4.762 4.340 -0.002 0.000 0.243 55 L C -2.475 174.353 176.870 -0.069 0.000 1.313 55 L CA -1.599 53.196 54.840 -0.076 0.000 0.969 55 L CB 0.139 42.126 42.059 -0.120 0.000 1.320 55 L HN -0.222 nan 8.230 nan 0.000 0.511 68 P HA -0.286 nan 4.420 nan 0.000 0.217 68 P C 1.258 178.477 177.300 -0.135 0.000 1.151 68 P CA 1.300 64.158 63.100 -0.403 0.000 0.849 68 P CB 0.318 31.246 31.700 -1.288 0.000 0.787 69 K N -0.111 120.262 120.400 -0.045 0.000 2.063 69 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 69 K C 1.586 178.235 176.600 0.082 0.000 1.048 69 K CA 2.225 58.571 56.287 0.098 0.000 0.928 69 K CB -0.170 32.392 32.500 0.103 0.000 0.713 69 K HN 0.233 nan 8.250 nan 0.000 0.442 70 S N -1.070 114.651 115.700 0.035 0.000 2.619 70 S HA 0.029 4.498 4.470 -0.002 0.000 0.238 70 S C 0.119 174.729 174.600 0.017 0.000 1.068 70 S CA -0.370 57.847 58.200 0.029 0.000 0.926 70 S CB -0.029 63.183 63.200 0.019 0.000 0.864 70 S HN 0.280 nan 8.310 nan 0.000 0.493 71 D N 3.093 123.502 120.400 0.015 0.000 2.434 71 D HA 0.097 4.736 4.640 -0.002 0.000 0.252 71 D C -0.161 176.160 176.300 0.035 0.000 1.185 71 D CA 0.319 54.334 54.000 0.025 0.000 0.886 71 D CB 0.426 41.242 40.800 0.028 0.000 1.148 71 D HN 0.238 nan 8.370 nan 0.000 0.483 72 R N 3.456 123.959 120.500 0.004 0.000 2.297 72 R HA 0.329 4.667 4.340 -0.002 0.000 0.308 72 R C -0.404 175.898 176.300 0.003 0.000 1.029 72 R CA -0.661 55.400 56.100 -0.066 0.000 0.929 72 R CB 0.779 31.038 30.300 -0.068 0.000 1.046 72 R HN 0.494 nan 8.270 nan 0.000 0.461 73 Y N -0.704 119.637 120.300 0.068 0.000 2.659 73 Y HA 0.626 5.176 4.550 0.000 0.000 0.333 73 Y C -0.655 175.303 175.900 0.096 0.000 1.064 73 Y CA -1.503 56.640 58.100 0.071 0.000 1.141 73 Y CB 1.147 39.652 38.460 0.075 0.000 1.316 73 Y HN 0.223 nan 8.280 nan 0.000 0.509 74 K N 0.836 121.458 120.400 0.371 0.000 2.318 74 K HA 0.512 4.831 4.320 -0.002 0.000 0.249 74 K C -1.838 174.985 176.600 0.371 0.000 0.942 74 K CA -0.901 55.531 56.287 0.241 0.000 0.808 74 K CB 2.409 34.964 32.500 0.091 0.000 1.189 74 K HN 0.835 nan 8.250 nan 0.000 0.428 75 Y N -0.383 120.033 120.300 0.194 0.000 2.655 75 Y HA 0.601 5.152 4.550 0.002 0.000 0.336 75 Y C -1.222 174.733 175.900 0.092 0.000 1.154 75 Y CA -1.158 57.030 58.100 0.147 0.000 1.055 75 Y CB 1.512 40.090 38.460 0.197 0.000 1.295 75 Y HN 0.584 nan 8.280 nan 0.000 0.465 76 K N 0.967 121.488 120.400 0.202 0.000 2.428 76 K HA 0.653 4.972 4.320 -0.002 0.000 0.279 76 K C -1.706 175.010 176.600 0.194 0.000 1.041 76 K CA -1.194 55.130 56.287 0.061 0.000 0.887 76 K CB 2.159 34.668 32.500 0.015 0.000 1.535 76 K HN 0.910 nan 8.250 nan 0.000 0.417 77 R N 0.355 120.921 120.500 0.110 0.000 2.637 77 R HA 0.598 4.936 4.340 -0.002 0.000 0.291 77 R C -1.197 175.139 176.300 0.060 0.000 0.963 77 R CA -1.041 55.121 56.100 0.103 0.000 0.901 77 R CB 2.282 32.639 30.300 0.095 0.000 1.160 77 R HN 0.330 nan 8.270 nan 0.000 0.457 78 V N 3.992 123.936 119.914 0.051 0.000 2.447 78 V HA 0.170 4.288 4.120 -0.002 0.000 0.292 78 V C -0.533 175.577 176.094 0.027 0.000 1.021 78 V CA -0.964 61.356 62.300 0.033 0.000 0.850 78 V CB 1.443 33.283 31.823 0.030 0.000 1.005 78 V HN 0.883 nan 8.190 nan 0.000 0.426 79 N N 4.000 122.714 118.700 0.022 0.000 2.738 79 N HA -0.203 4.536 4.740 -0.002 0.000 0.249 79 N C 1.234 176.757 175.510 0.021 0.000 1.047 79 N CA 1.479 54.539 53.050 0.018 0.000 0.707 79 N CB -1.061 37.434 38.487 0.013 0.000 0.937 79 N HN 1.546 nan 8.380 nan 0.000 0.545 80 G N -2.160 106.657 108.800 0.028 0.000 2.189 80 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.267 80 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.267 80 G C 0.270 175.192 174.900 0.037 0.000 0.975 80 G CA 1.129 46.248 45.100 0.032 0.000 0.644 80 G HN 1.240 nan 8.290 nan 0.000 0.537 81 A N -0.289 122.552 122.820 0.036 0.000 2.306 81 A HA 0.790 5.109 4.320 -0.002 0.000 0.314 81 A C 0.394 178.010 177.584 0.054 0.000 1.164 81 A CA -0.620 51.436 52.037 0.031 0.000 0.822 81 A CB 0.681 19.692 19.000 0.017 0.000 1.130 81 A HN 0.687 nan 8.150 nan 0.000 0.496 82 I N 1.812 122.406 120.570 0.040 0.000 2.533 82 I HA 0.246 4.414 4.170 -0.002 0.000 0.284 82 I C -0.541 175.606 176.117 0.050 0.000 1.109 82 I CA 0.243 61.578 61.300 0.058 0.000 1.412 82 I CB 0.846 38.811 38.000 -0.059 0.000 1.396 82 I HN 0.238 nan 8.210 nan 0.000 0.543 83 V N 6.214 126.198 119.914 0.117 0.000 2.577 83 V HA 0.217 4.336 4.120 -0.002 0.000 0.303 83 V C -0.420 175.750 176.094 0.127 0.000 1.042 83 V CA -0.723 61.627 62.300 0.082 0.000 0.872 83 V CB 1.831 33.694 31.823 0.068 0.000 0.998 83 V HN 0.806 nan 8.190 nan 0.000 0.423 84 c N 4.749 123.384 118.600 0.058 0.000 2.555 84 c HA 0.273 4.842 4.570 -0.002 0.000 0.385 84 c C 0.991 175.121 174.090 0.068 0.000 1.296 84 c CA -0.753 55.612 56.329 0.061 0.000 1.757 84 c CB -1.070 41.402 42.510 -0.064 0.000 2.445 84 c HN 0.777 nan 8.230 nan 0.000 0.571 85 E N 1.932 122.201 120.200 0.115 0.000 2.425 85 E HA 0.043 4.392 4.350 -0.002 0.000 0.258 85 E C 0.166 176.799 176.600 0.055 0.000 1.151 85 E CA 0.097 56.545 56.400 0.080 0.000 0.958 85 E CB 0.635 30.389 29.700 0.089 0.000 0.968 85 E HN 0.468 nan 8.360 nan 0.000 0.451 89 T N -1.152 113.413 114.554 0.019 0.000 2.868 89 T HA 0.442 4.791 4.350 -0.002 0.000 0.292 89 T C 1.605 176.303 174.700 -0.005 0.000 1.028 89 T CA 1.019 63.123 62.100 0.007 0.000 1.059 89 T CB 1.499 70.373 68.868 0.009 0.000 0.991 89 T HN 1.108 nan 8.240 nan 0.000 0.531 90 S N 0.251 115.943 115.700 -0.014 0.000 2.374 90 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 90 S C 2.110 176.688 174.600 -0.036 0.000 1.037 90 S CA 1.523 59.708 58.200 -0.026 0.000 1.024 90 S CB -0.992 62.193 63.200 -0.026 0.000 0.861 90 S HN 0.823 nan 8.310 nan 0.000 0.456 91 c N 1.396 119.977 118.600 -0.030 0.000 2.442 91 c HA -0.039 4.530 4.570 -0.002 0.000 0.279 91 c C 2.574 176.641 174.090 -0.038 0.000 1.237 91 c CA 1.064 57.369 56.329 -0.040 0.000 1.722 91 c CB -1.521 40.970 42.510 -0.031 0.000 2.056 91 c HN 0.700 nan 8.230 nan 0.000 0.469 92 E N 0.841 121.042 120.200 0.002 0.000 2.097 92 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 92 E C 1.656 178.212 176.600 -0.075 0.000 1.000 92 E CA 1.717 58.144 56.400 0.045 0.000 0.804 92 E CB -0.373 29.392 29.700 0.109 0.000 0.740 92 E HN 0.655 nan 8.360 nan 0.000 0.454 93 N N 0.318 118.975 118.700 -0.072 0.000 2.142 93 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 93 N C 1.708 177.124 175.510 -0.156 0.000 1.023 93 N CA 0.962 53.943 53.050 -0.114 0.000 0.852 93 N CB -0.007 38.441 38.487 -0.065 0.000 0.998 93 N HN 0.052 nan 8.380 nan 0.000 0.424 94 R N 0.237 120.663 120.500 -0.123 0.000 2.073 94 R HA 0.086 4.425 4.340 -0.002 0.000 0.229 94 R C 2.039 178.246 176.300 -0.154 0.000 1.120 94 R CA 0.827 56.852 56.100 -0.124 0.000 0.967 94 R CB -0.340 29.903 30.300 -0.095 0.000 0.862 94 R HN 0.245 nan 8.270 nan 0.000 0.436 95 I N 0.158 120.629 120.570 -0.166 0.000 2.208 95 I HA -0.393 3.776 4.170 -0.002 0.000 0.245 95 I C 2.752 178.721 176.117 -0.248 0.000 1.097 95 I CA 1.059 62.262 61.300 -0.162 0.000 1.363 95 I CB -0.363 37.578 38.000 -0.098 0.000 1.051 95 I HN 0.343 nan 8.210 nan 0.000 0.413 96 c N 1.055 119.327 118.600 -0.547 0.000 2.425 96 c HA -0.130 4.439 4.570 -0.002 0.000 0.277 96 c C 2.802 176.658 174.090 -0.389 0.000 1.280 96 c CA 0.982 56.807 56.329 -0.840 0.000 1.744 96 c CB -0.947 40.918 42.510 -1.074 0.000 1.989 96 c HN 0.434 nan 8.230 nan 0.000 0.491 97 E N 0.003 120.043 120.200 -0.267 0.000 2.110 97 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 97 E C 2.286 178.787 176.600 -0.165 0.000 0.988 97 E CA 1.465 57.756 56.400 -0.181 0.000 0.804 97 E CB -0.766 28.850 29.700 -0.140 0.000 0.745 97 E HN 0.754 nan 8.360 nan 0.000 0.458 98 c N 1.338 119.841 118.600 -0.161 0.000 2.432 98 c HA -0.139 4.430 4.570 -0.002 0.000 0.277 98 c C 2.274 176.268 174.090 -0.161 0.000 1.249 98 c CA 0.777 57.003 56.329 -0.171 0.000 1.725 98 c CB -0.769 41.649 42.510 -0.153 0.000 2.028 98 c HN 0.407 nan 8.230 nan 0.000 0.477 99 D N 0.499 120.795 120.400 -0.173 0.000 2.097 99 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 99 D C 2.142 178.390 176.300 -0.086 0.000 0.984 99 D CA 1.029 54.896 54.000 -0.221 0.000 0.826 99 D CB -0.548 40.207 40.800 -0.075 0.000 0.973 99 D HN 0.529 nan 8.370 nan 0.000 0.460 100 K N 0.864 121.182 120.400 -0.137 0.000 2.020 100 K HA -0.184 4.135 4.320 -0.002 0.000 0.212 100 K C 2.028 178.546 176.600 -0.136 0.000 1.050 100 K CA 1.628 57.827 56.287 -0.146 0.000 0.929 100 K CB -0.140 32.264 32.500 -0.160 0.000 0.714 100 K HN 0.039 nan 8.250 nan 0.000 0.443 101 A N 0.984 123.719 122.820 -0.141 0.000 1.902 101 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 101 A C 2.358 179.814 177.584 -0.213 0.000 1.181 101 A CA 2.028 53.975 52.037 -0.148 0.000 0.623 101 A CB -0.853 18.067 19.000 -0.134 0.000 0.818 101 A HN 0.547 nan 8.150 nan 0.000 0.443 102 A N -0.132 122.539 122.820 -0.248 0.000 1.877 102 A HA 0.129 4.448 4.320 -0.002 0.000 0.216 102 A C 2.524 179.642 177.584 -0.776 0.000 1.186 102 A CA 2.251 53.991 52.037 -0.496 0.000 0.620 102 A CB -1.073 17.676 19.000 -0.418 0.000 0.822 102 A HN 1.101 nan 8.150 nan 0.000 0.443 103 A N -0.249 122.349 122.820 -0.369 0.000 1.933 103 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 103 A C 2.115 179.579 177.584 -0.199 0.000 1.175 103 A CA 1.509 53.385 52.037 -0.268 0.000 0.628 103 A CB -0.585 18.365 19.000 -0.083 0.000 0.814 103 A HN 0.506 nan 8.150 nan 0.000 0.444 104 I N -1.138 119.328 120.570 -0.173 0.000 2.315 104 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 104 I C 2.632 178.688 176.117 -0.101 0.000 1.117 104 I CA 0.999 62.236 61.300 -0.106 0.000 1.404 104 I CB -0.392 37.554 38.000 -0.090 0.000 1.071 104 I HN 0.522 nan 8.210 nan 0.000 0.419 105 c N 0.827 119.318 118.600 -0.182 0.000 2.429 105 c HA -0.203 4.366 4.570 -0.002 0.000 0.277 105 c C 2.788 176.875 174.090 -0.006 0.000 1.262 105 c CA 0.717 56.967 56.329 -0.133 0.000 1.733 105 c CB -1.044 41.332 42.510 -0.223 0.000 2.010 105 c HN 0.420 nan 8.230 nan 0.000 0.483 106 F N 1.120 121.010 119.950 -0.100 0.000 2.171 106 F HA -0.002 4.523 4.527 -0.003 0.000 0.300 106 F C 2.582 178.360 175.800 -0.037 0.000 1.090 106 F CA 1.651 59.586 58.000 -0.109 0.000 1.293 106 F CB -1.130 37.642 39.000 -0.380 0.000 1.013 106 F HN 0.283 nan 8.300 nan 0.000 0.486 107 R N 0.508 121.086 120.500 0.130 0.000 2.073 107 R HA -0.121 4.218 4.340 -0.002 0.000 0.229 107 R C 1.975 178.311 176.300 0.059 0.000 1.120 107 R CA 1.197 57.340 56.100 0.072 0.000 0.967 107 R CB -0.224 30.093 30.300 0.029 0.000 0.862 107 R HN 0.313 nan 8.270 nan 0.000 0.436 108 Q N -0.233 119.595 119.800 0.046 0.000 2.364 108 Q HA -0.064 4.275 4.340 -0.002 0.000 0.209 108 Q C 0.442 176.477 176.000 0.057 0.000 0.977 108 Q CA 0.803 56.628 55.803 0.037 0.000 0.885 108 Q CB 0.158 28.907 28.738 0.018 0.000 0.941 108 Q HN 0.380 nan 8.270 nan 0.000 0.464 109 N N -0.172 118.584 118.700 0.093 0.000 2.235 109 N HA 0.136 4.874 4.740 -0.002 0.000 0.231 109 N C 0.910 176.503 175.510 0.138 0.000 1.177 109 N CA 0.049 53.165 53.050 0.111 0.000 0.874 109 N CB 0.637 39.200 38.487 0.127 0.000 1.097 109 N HN 0.208 nan 8.380 nan 0.000 0.518 110 L N 0.361 121.651 121.223 0.111 0.000 2.353 110 L HA -0.135 4.204 4.340 -0.002 0.000 0.220 110 L C 1.991 178.921 176.870 0.100 0.000 1.133 110 L CA 0.792 55.683 54.840 0.086 0.000 0.798 110 L CB -0.194 41.877 42.059 0.021 0.000 0.922 110 L HN 0.122 nan 8.230 nan 0.000 0.445 111 N N -0.397 118.357 118.700 0.090 0.000 2.142 111 N HA -0.158 4.580 4.740 -0.002 0.000 0.186 111 N C 1.594 177.166 175.510 0.104 0.000 1.023 111 N CA 1.797 54.895 53.050 0.080 0.000 0.852 111 N CB 0.148 38.671 38.487 0.060 0.000 0.998 111 N HN 0.295 nan 8.380 nan 0.000 0.424 112 T N -3.522 111.106 114.554 0.124 0.000 3.069 112 T HA 0.068 4.416 4.350 -0.002 0.000 0.252 112 T C 0.313 175.122 174.700 0.182 0.000 1.053 112 T CA -0.493 61.685 62.100 0.130 0.000 0.964 112 T CB -0.718 68.209 68.868 0.100 0.000 1.005 112 T HN 0.167 nan 8.240 nan 0.000 0.532 113 Y N 4.300 124.642 120.300 0.070 0.000 2.677 113 Y HA 0.355 4.905 4.550 -0.001 0.000 0.335 113 Y C 0.111 176.094 175.900 0.140 0.000 1.162 113 Y CA -0.673 57.473 58.100 0.077 0.000 1.483 113 Y CB 0.012 38.438 38.460 -0.056 0.000 1.209 113 Y HN 0.346 nan 8.280 nan 0.000 0.528 114 S N 4.550 120.290 115.700 0.067 0.000 2.536 114 S HA 0.431 4.899 4.470 -0.002 0.000 0.298 114 S C 0.240 174.803 174.600 -0.063 0.000 1.083 114 S CA -1.185 57.053 58.200 0.062 0.000 0.995 114 S CB 2.134 65.363 63.200 0.047 0.000 1.058 114 S HN 0.736 nan 8.310 nan 0.000 0.488 115 K N 1.039 121.424 120.400 -0.024 0.000 2.439 115 K HA -0.051 4.268 4.320 -0.002 0.000 0.197 115 K C 1.694 178.193 176.600 -0.168 0.000 1.041 115 K CA 0.821 57.075 56.287 -0.056 0.000 0.970 115 K CB -0.177 32.327 32.500 0.006 0.000 0.773 115 K HN 0.776 nan 8.250 nan 0.000 0.479 116 K N -0.403 119.841 120.400 -0.260 0.000 2.442 116 K HA -0.124 4.195 4.320 -0.002 0.000 0.198 116 K C 0.633 176.921 176.600 -0.520 0.000 1.042 116 K CA 1.159 57.225 56.287 -0.369 0.000 0.958 116 K CB -0.022 32.212 32.500 -0.443 0.000 0.766 116 K HN 0.104 nan 8.250 nan 0.000 0.474 117 Y N 1.135 121.169 120.300 -0.444 0.000 2.458 117 Y HA 0.319 4.867 4.550 -0.002 0.000 0.256 117 Y C 0.616 176.120 175.900 -0.660 0.000 1.159 117 Y CA -0.465 57.186 58.100 -0.749 0.000 1.261 117 Y CB 0.148 37.787 38.460 -1.368 0.000 1.119 117 Y HN -0.046 nan 8.280 nan 0.000 0.524 118 M N 0.542 119.965 119.600 -0.296 0.000 2.211 118 M HA 0.150 4.628 4.480 -0.002 0.000 0.356 118 M C 0.423 176.695 176.300 -0.047 0.000 1.216 118 M CA 0.019 55.232 55.300 -0.146 0.000 1.134 118 M CB 0.697 33.259 32.600 -0.063 0.000 1.564 118 M HN 0.157 nan 8.290 nan 0.000 0.463 119 L N 1.784 123.000 121.223 -0.012 0.000 3.634 119 L HA -0.271 4.068 4.340 -0.002 0.000 0.423 119 L C -0.567 176.305 176.870 0.004 0.000 1.253 119 L CA 0.012 54.854 54.840 0.002 0.000 0.885 119 L CB -2.130 39.925 42.059 -0.007 0.000 1.789 119 L HN 0.612 nan 8.230 nan 0.000 0.904 120 Y N 1.765 121.977 120.300 -0.147 0.000 2.620 120 Y HA 0.229 4.777 4.550 -0.002 0.000 0.330 120 Y C -1.245 174.523 175.900 -0.219 0.000 1.186 120 Y CA -1.688 56.305 58.100 -0.177 0.000 1.467 120 Y CB 0.516 38.889 38.460 -0.144 0.000 1.262 120 Y HN -0.013 nan 8.280 nan 0.000 0.550 121 P HA 0.004 nan 4.420 nan 0.000 0.271 121 P C -0.162 176.743 177.300 -0.658 0.000 1.216 121 P CA -0.195 62.476 63.100 -0.714 0.000 0.776 121 P CB 0.573 31.525 31.700 -1.247 0.000 0.881 125 L N 1.014 122.028 121.223 -0.349 0.000 2.592 125 L HA 0.304 4.642 4.340 -0.002 0.000 0.227 125 L C 0.009 176.906 176.870 0.046 0.000 1.127 125 L CA 0.145 54.881 54.840 -0.173 0.000 0.884 125 L CB 0.520 42.221 42.059 -0.596 0.000 1.065 125 L HN 0.315 nan 8.230 nan 0.000 0.457 126 c N 1.240 119.856 118.600 0.027 0.000 2.203 126 c HA 0.232 4.801 4.570 -0.002 0.000 0.325 126 c C 1.427 175.556 174.090 0.064 0.000 1.156 126 c CA -1.160 55.212 56.329 0.071 0.000 1.597 126 c CB -0.037 42.483 42.510 0.016 0.000 2.148 126 c HN 0.294 nan 8.230 nan 0.000 0.472 127 K N 2.492 122.940 120.400 0.080 0.000 2.217 127 K HA 0.154 4.473 4.320 -0.002 0.000 0.186 127 K C 1.438 178.076 176.600 0.063 0.000 1.082 127 K CA 0.230 56.559 56.287 0.070 0.000 1.075 127 K CB -1.066 31.474 32.500 0.067 0.000 1.448 127 K HN 0.709 nan 8.250 nan 0.000 0.464 128 G N 1.973 110.805 108.800 0.054 0.000 3.269 128 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.267 128 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.267 128 G C -0.340 174.598 174.900 0.063 0.000 1.280 128 G CA -0.006 45.123 45.100 0.049 0.000 0.962 128 G HN 0.468 nan 8.290 nan 0.000 0.648 129 E N -0.842 119.392 120.200 0.057 0.000 2.133 129 E HA 0.550 4.899 4.350 -0.002 0.000 0.274 129 E C -1.373 175.273 176.600 0.077 0.000 0.930 129 E CA -0.858 55.586 56.400 0.073 0.000 0.770 129 E CB 2.155 31.892 29.700 0.061 0.000 1.104 129 E HN 0.173 nan 8.360 nan 0.000 0.403 130 L N 2.708 124.004 121.223 0.120 0.000 2.436 130 L HA 0.450 4.789 4.340 -0.002 0.000 0.268 130 L C -0.975 176.019 176.870 0.207 0.000 0.974 130 L CA -0.407 54.511 54.840 0.130 0.000 0.826 130 L CB 1.657 43.762 42.059 0.077 0.000 1.291 130 L HN 0.472 nan 8.230 nan 0.000 0.406 133 c N 0.000 118.644 118.600 0.074 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.333 56.329 0.006 0.000 1.963 133 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568