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 3g71_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.110 63.200 -0.151 0.000 0.593 2 W N 2.711 124.012 121.300 0.001 0.000 2.261 2 W HA 0.559 5.219 4.660 0.000 0.000 0.323 2 W C -0.859 175.660 176.519 -0.000 0.000 1.243 2 W CA -0.412 56.935 57.345 0.004 0.000 1.210 2 W CB -0.103 29.361 29.460 0.006 0.000 1.149 2 W HN 0.509 nan 8.180 nan 0.000 0.562 3 D N 1.926 122.472 120.400 0.244 0.000 2.225 3 D HA 0.150 4.790 4.640 0.000 0.000 0.249 3 D C 1.205 177.676 176.300 0.285 0.000 1.052 3 D CA -0.493 53.586 54.000 0.132 0.000 0.909 3 D CB 2.855 43.709 40.800 0.090 0.000 1.186 3 D HN 0.107 nan 8.370 nan 0.000 0.431 4 V N 1.630 121.652 119.914 0.180 0.000 2.229 4 V HA -0.119 4.001 4.120 0.000 0.000 0.243 4 V C 1.280 177.456 176.094 0.136 0.000 1.042 4 V CA 0.978 63.416 62.300 0.231 0.000 1.000 4 V CB -0.210 31.683 31.823 0.117 0.000 0.637 4 V HN 0.487 nan 8.190 nan 0.000 0.446 5 I N 0.615 121.215 120.570 0.051 0.000 2.396 5 I HA 0.097 4.267 4.170 0.000 0.000 0.289 5 I C 1.186 177.365 176.117 0.104 0.000 1.056 5 I CA 0.261 61.577 61.300 0.026 0.000 1.365 5 I CB 0.900 38.856 38.000 -0.075 0.000 1.407 5 I HN 0.152 nan 8.210 nan 0.000 0.509 6 K N 4.457 124.939 120.400 0.136 0.000 2.056 6 K HA 0.086 4.406 4.320 0.000 0.000 0.205 6 K C -0.150 176.625 176.600 0.292 0.000 1.035 6 K CA 0.800 57.207 56.287 0.200 0.000 0.955 6 K CB 0.201 32.840 32.500 0.231 0.000 0.769 6 K HN 0.810 nan 8.250 nan 0.000 0.447 7 H N -2.766 116.424 119.070 0.201 0.000 2.987 7 H HA 0.343 4.899 4.556 0.000 0.000 0.316 7 H C -3.204 172.300 175.328 0.294 0.000 1.380 7 H CA -2.097 54.082 56.048 0.218 0.000 1.160 7 H CB 1.204 31.047 29.762 0.135 0.000 1.865 7 H HN -0.233 nan 8.280 nan 0.000 0.521 8 P HA 0.095 nan 4.420 nan 0.000 0.279 8 P C -0.804 176.467 177.300 -0.050 0.000 1.239 8 P CA -0.189 62.909 63.100 -0.004 0.000 0.789 8 P CB 0.449 32.121 31.700 -0.047 0.000 0.933 9 H N 3.057 121.986 119.070 -0.234 0.000 2.820 9 H HA 0.272 4.828 4.556 0.000 0.000 0.278 9 H C -0.943 174.311 175.328 -0.122 0.000 1.142 9 H CA -0.231 55.735 56.048 -0.136 0.000 1.346 9 H CB 0.435 30.115 29.762 -0.137 0.000 1.438 9 H HN 0.092 nan 8.280 nan 0.000 0.473 10 V N 6.967 126.738 119.914 -0.239 0.000 2.293 10 V HA 0.364 4.484 4.120 0.000 0.000 0.275 10 V C -0.421 175.551 176.094 -0.205 0.000 1.021 10 V CA -0.016 62.178 62.300 -0.175 0.000 0.815 10 V CB 0.967 32.725 31.823 -0.108 0.000 1.025 10 V HN 0.933 nan 8.190 nan 0.000 0.448 11 T N 1.568 116.029 114.554 -0.154 0.000 2.716 11 T HA 0.531 4.881 4.350 0.000 0.000 0.286 11 T C 0.683 175.356 174.700 -0.046 0.000 1.052 11 T CA -0.206 61.833 62.100 -0.102 0.000 1.024 11 T CB 1.671 70.495 68.868 -0.074 0.000 1.349 11 T HN 0.419 nan 8.240 nan 0.000 0.525 12 E N 0.389 120.576 120.200 -0.022 0.000 2.077 12 E HA -0.065 4.285 4.350 0.000 0.000 0.193 12 E C 1.933 178.536 176.600 0.004 0.000 0.989 12 E CA 0.993 57.387 56.400 -0.010 0.000 0.800 12 E CB -0.072 29.630 29.700 0.004 0.000 0.746 12 E HN 0.629 nan 8.360 nan 0.000 0.452 13 K N 0.348 120.762 120.400 0.023 0.000 2.283 13 K HA -0.011 4.309 4.320 0.000 0.000 0.202 13 K C 1.948 178.562 176.600 0.023 0.000 1.048 13 K CA 0.863 57.171 56.287 0.035 0.000 0.948 13 K CB -0.005 32.523 32.500 0.046 0.000 0.742 13 K HN 0.152 nan 8.250 nan 0.000 0.458 14 A N 0.602 123.431 122.820 0.016 0.000 1.970 14 A HA -0.071 4.249 4.320 0.000 0.000 0.216 14 A C 1.952 179.496 177.584 -0.066 0.000 1.170 14 A CA 0.812 52.843 52.037 -0.011 0.000 0.645 14 A CB -0.163 18.841 19.000 0.006 0.000 0.816 14 A HN 0.197 nan 8.150 nan 0.000 0.447 15 M N 0.144 119.701 119.600 -0.073 0.000 2.236 15 M HA -0.026 4.454 4.480 0.000 0.000 0.266 15 M C 1.433 177.634 176.300 -0.165 0.000 1.070 15 M CA 0.936 56.165 55.300 -0.119 0.000 1.137 15 M CB -1.542 30.994 32.600 -0.107 0.000 1.378 15 M HN 0.339 nan 8.290 nan 0.000 0.426 16 N N 1.171 119.817 118.700 -0.089 0.000 2.166 16 N HA -0.138 4.602 4.740 0.000 0.000 0.186 16 N C 1.164 176.669 175.510 -0.009 0.000 1.019 16 N CA 1.246 54.276 53.050 -0.034 0.000 0.856 16 N CB -0.314 38.261 38.487 0.147 0.000 0.993 16 N HN 0.301 nan 8.380 nan 0.000 0.426 17 D N -0.058 120.334 120.400 -0.013 0.000 2.224 17 D HA -0.028 4.612 4.640 0.000 0.000 0.205 17 D C 1.877 178.144 176.300 -0.056 0.000 0.965 17 D CA 0.354 54.352 54.000 -0.003 0.000 0.852 17 D CB 0.003 40.796 40.800 -0.012 0.000 0.947 17 D HN 0.251 nan 8.370 nan 0.000 0.494 18 M N 0.086 119.615 119.600 -0.120 0.000 2.193 18 M HA -0.101 4.379 4.480 0.000 0.000 0.265 18 M C 0.713 176.902 176.300 -0.185 0.000 1.071 18 M CA 1.331 56.545 55.300 -0.142 0.000 1.140 18 M CB 0.319 32.825 32.600 -0.156 0.000 1.369 18 M HN -0.201 nan 8.290 nan 0.000 0.423 19 D N -0.231 119.966 120.400 -0.338 0.000 2.162 19 D HA -0.044 4.596 4.640 0.000 0.000 0.203 19 D C 1.612 177.649 176.300 -0.438 0.000 0.967 19 D CA 1.454 55.146 54.000 -0.512 0.000 0.840 19 D CB -0.096 40.152 40.800 -0.921 0.000 0.972 19 D HN 0.447 nan 8.370 nan 0.000 0.482 20 F N 0.051 119.991 119.950 -0.016 0.000 2.553 20 F HA 0.214 4.741 4.527 0.000 0.000 0.282 20 F C 2.155 177.948 175.800 -0.011 0.000 1.089 20 F CA -0.038 57.955 58.000 -0.012 0.000 1.411 20 F CB 0.336 39.329 39.000 -0.010 0.000 1.125 20 F HN -0.255 nan 8.300 nan 0.000 0.610 21 Q N -0.035 119.852 119.800 0.144 0.000 2.247 21 Q HA 0.090 4.430 4.340 0.000 0.000 0.211 21 Q C -0.233 175.788 176.000 0.035 0.000 0.861 21 Q CA -0.088 55.764 55.803 0.083 0.000 0.949 21 Q CB 0.382 29.165 28.738 0.075 0.000 1.115 21 Q HN 0.224 nan 8.270 nan 0.000 0.507 22 N N 1.659 120.364 118.700 0.009 0.000 2.758 22 N HA -0.161 4.579 4.740 0.000 0.000 0.248 22 N C -1.560 173.941 175.510 -0.016 0.000 1.076 22 N CA 0.787 53.831 53.050 -0.011 0.000 0.696 22 N CB -0.603 37.886 38.487 0.004 0.000 0.979 22 N HN 0.141 nan 8.380 nan 0.000 0.550 23 K N 0.454 120.837 120.400 -0.030 0.000 2.292 23 K HA 0.491 4.811 4.320 0.000 0.000 0.257 23 K C -0.363 176.186 176.600 -0.085 0.000 0.940 23 K CA -0.654 55.612 56.287 -0.035 0.000 0.811 23 K CB 1.553 34.042 32.500 -0.018 0.000 1.120 23 K HN 0.083 nan 8.250 nan 0.000 0.428 24 L N 3.221 124.383 121.223 -0.102 0.000 2.296 24 L HA 0.317 4.657 4.340 0.000 0.000 0.286 24 L C -0.212 176.467 176.870 -0.318 0.000 1.023 24 L CA -0.653 54.031 54.840 -0.259 0.000 0.812 24 L CB 1.587 43.475 42.059 -0.286 0.000 1.223 24 L HN 0.476 nan 8.230 nan 0.000 0.421 25 Q N 2.932 122.484 119.800 -0.413 0.000 2.241 25 Q HA 0.561 4.901 4.340 0.000 0.000 0.254 25 Q C -1.465 174.213 176.000 -0.537 0.000 0.917 25 Q CA -0.287 55.335 55.803 -0.301 0.000 0.919 25 Q CB 2.017 30.683 28.738 -0.120 0.000 1.237 25 Q HN 0.362 nan 8.270 nan 0.000 0.434 26 F N 0.202 120.125 119.950 -0.045 0.000 2.576 26 F HA 0.597 5.124 4.527 0.000 0.000 0.313 26 F C -0.256 175.481 175.800 -0.107 0.000 1.078 26 F CA -1.109 56.854 58.000 -0.062 0.000 0.921 26 F CB 1.682 40.659 39.000 -0.039 0.000 1.232 26 F HN 0.487 nan 8.300 nan 0.000 0.459 27 A N 2.642 125.476 122.820 0.023 0.000 2.260 27 A HA 0.705 5.025 4.320 0.000 0.000 0.312 27 A C -0.545 177.042 177.584 0.005 0.000 1.321 27 A CA -0.499 51.487 52.037 -0.086 0.000 0.928 27 A CB 0.076 18.863 19.000 -0.355 0.000 1.158 27 A HN 0.736 nan 8.150 nan 0.000 0.542 28 V N 0.011 119.945 119.914 0.034 0.000 3.234 28 V HA 0.561 4.681 4.120 0.000 0.000 0.317 28 V C 0.018 176.127 176.094 0.025 0.000 1.147 28 V CA -1.115 61.214 62.300 0.049 0.000 1.037 28 V CB 1.439 33.291 31.823 0.050 0.000 1.148 28 V HN 0.728 nan 8.190 nan 0.000 0.455 29 D N 1.537 121.954 120.400 0.028 0.000 2.351 29 D HA 0.051 4.691 4.640 0.000 0.000 0.251 29 D C 0.775 176.974 176.300 -0.169 0.000 1.137 29 D CA 0.280 54.231 54.000 -0.081 0.000 0.879 29 D CB 1.410 42.150 40.800 -0.101 0.000 1.181 29 D HN 0.876 nan 8.370 nan 0.000 0.448 30 D N 3.183 123.466 120.400 -0.195 0.000 2.403 30 D HA -0.172 4.468 4.640 0.000 0.000 0.227 30 D C 0.822 176.987 176.300 -0.226 0.000 0.995 30 D CA 0.456 54.352 54.000 -0.173 0.000 0.928 30 D CB 0.106 40.827 40.800 -0.131 0.000 0.887 30 D HN 0.401 nan 8.370 nan 0.000 0.529 31 R N 0.094 120.350 120.500 -0.407 0.000 2.334 31 R HA 0.317 4.657 4.340 0.000 0.000 0.212 31 R C 0.738 176.935 176.300 -0.171 0.000 0.897 31 R CA -0.081 55.782 56.100 -0.395 0.000 1.056 31 R CB 0.731 30.580 30.300 -0.750 0.000 1.046 31 R HN 0.047 nan 8.270 nan 0.000 0.513 32 A N 1.803 124.565 122.820 -0.096 0.000 2.363 32 A HA 0.352 4.672 4.320 0.000 0.000 0.270 32 A C 0.503 178.133 177.584 0.076 0.000 1.121 32 A CA -0.416 51.704 52.037 0.139 0.000 0.800 32 A CB 0.557 19.676 19.000 0.198 0.000 1.052 32 A HN 0.276 nan 8.150 nan 0.000 0.493 33 S N 2.153 117.910 115.700 0.095 0.000 2.681 33 S HA 0.297 4.767 4.470 0.000 0.000 0.270 33 S C 0.872 175.499 174.600 0.046 0.000 1.209 33 S CA -0.247 57.986 58.200 0.056 0.000 0.988 33 S CB 0.794 64.027 63.200 0.055 0.000 1.006 33 S HN 0.648 nan 8.310 nan 0.000 0.558 34 K N 0.449 120.868 120.400 0.031 0.000 2.097 34 K HA -0.042 4.278 4.320 0.000 0.000 0.206 34 K C 2.178 178.794 176.600 0.026 0.000 1.049 34 K CA 1.369 57.672 56.287 0.026 0.000 0.933 34 K CB -0.876 31.636 32.500 0.020 0.000 0.717 34 K HN 0.810 nan 8.250 nan 0.000 0.442 35 G N 1.089 109.905 108.800 0.026 0.000 2.403 35 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 35 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 35 G C 1.117 176.030 174.900 0.021 0.000 1.154 35 G CA 0.436 45.549 45.100 0.021 0.000 0.784 35 G HN 0.305 nan 8.290 nan 0.000 0.538 36 E N -0.025 120.196 120.200 0.034 0.000 2.208 36 E HA -0.027 4.323 4.350 0.000 0.000 0.193 36 E C 2.590 179.207 176.600 0.028 0.000 0.988 36 E CA 0.489 56.911 56.400 0.037 0.000 0.828 36 E CB 0.084 29.834 29.700 0.083 0.000 0.763 36 E HN 0.335 nan 8.360 nan 0.000 0.478 37 V N 1.128 121.059 119.914 0.027 0.000 2.488 37 V HA -0.157 3.963 4.120 0.000 0.000 0.246 37 V C 2.265 178.347 176.094 -0.021 0.000 1.046 37 V CA 1.549 63.850 62.300 0.001 0.000 1.053 37 V CB -0.439 31.393 31.823 0.015 0.000 0.679 37 V HN 0.273 nan 8.190 nan 0.000 0.458 38 A N 0.230 123.051 122.820 0.001 0.000 1.877 38 A HA -0.228 4.092 4.320 0.000 0.000 0.216 38 A C 2.000 179.583 177.584 -0.002 0.000 1.186 38 A CA 2.007 54.047 52.037 0.005 0.000 0.620 38 A CB -0.604 18.404 19.000 0.014 0.000 0.822 38 A HN 0.510 nan 8.150 nan 0.000 0.443 39 D N 0.179 120.576 120.400 -0.005 0.000 2.097 39 D HA -0.066 4.574 4.640 0.000 0.000 0.195 39 D C 2.218 178.505 176.300 -0.021 0.000 0.989 39 D CA 1.663 55.656 54.000 -0.011 0.000 0.827 39 D CB -0.546 40.245 40.800 -0.014 0.000 0.966 39 D HN 0.413 nan 8.370 nan 0.000 0.456 40 A N 0.542 123.341 122.820 -0.035 0.000 1.972 40 A HA -0.112 4.208 4.320 0.000 0.000 0.219 40 A C 2.467 180.020 177.584 -0.052 0.000 1.169 40 A CA 1.049 53.052 52.037 -0.055 0.000 0.635 40 A CB -0.506 18.456 19.000 -0.064 0.000 0.810 40 A HN 0.161 nan 8.150 nan 0.000 0.446 41 V N -0.160 119.727 119.914 -0.046 0.000 2.488 41 V HA -0.178 3.942 4.120 0.000 0.000 0.246 41 V C 2.222 178.394 176.094 0.131 0.000 1.046 41 V CA 1.888 64.206 62.300 0.030 0.000 1.053 41 V CB -0.677 31.099 31.823 -0.077 0.000 0.679 41 V HN 0.613 nan 8.190 nan 0.000 0.458 42 E N -0.121 120.113 120.200 0.057 0.000 2.274 42 E HA -0.188 4.162 4.350 0.000 0.000 0.194 42 E C 2.082 178.705 176.600 0.037 0.000 0.996 42 E CA 1.054 57.487 56.400 0.056 0.000 0.840 42 E CB 0.058 29.776 29.700 0.029 0.000 0.772 42 E HN 0.693 nan 8.360 nan 0.000 0.491 43 E N 0.138 120.342 120.200 0.006 0.000 2.127 43 E HA -0.037 4.313 4.350 0.000 0.000 0.191 43 E C 2.031 178.587 176.600 -0.074 0.000 0.964 43 E CA 0.304 56.686 56.400 -0.030 0.000 0.832 43 E CB 0.247 29.920 29.700 -0.045 0.000 0.790 43 E HN 0.045 nan 8.360 nan 0.000 0.465 44 Q N -0.591 119.133 119.800 -0.127 0.000 2.378 44 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 44 Q C 0.698 176.373 176.000 -0.542 0.000 0.954 44 Q CA 1.057 56.651 55.803 -0.347 0.000 0.901 44 Q CB 0.426 28.877 28.738 -0.479 0.000 0.981 44 Q HN 0.445 nan 8.270 nan 0.000 0.483 45 Y N -0.952 119.346 120.300 -0.003 0.000 2.432 45 Y HA 0.136 4.686 4.550 0.000 0.000 0.252 45 Y C 0.037 175.950 175.900 0.021 0.000 1.097 45 Y CA -0.577 57.538 58.100 0.025 0.000 1.250 45 Y CB 0.960 39.456 38.460 0.060 0.000 1.245 45 Y HN -0.027 nan 8.280 nan 0.000 0.522 46 D N 1.860 122.332 120.400 0.119 0.000 2.848 46 D HA -0.120 4.520 4.640 0.000 0.000 0.245 46 D C -0.836 175.517 176.300 0.088 0.000 1.122 46 D CA 0.915 54.961 54.000 0.075 0.000 0.769 46 D CB -0.774 40.054 40.800 0.047 0.000 1.025 46 D HN 0.222 nan 8.370 nan 0.000 0.423 47 V N -1.838 118.132 119.914 0.094 0.000 3.156 47 V HA 0.825 4.945 4.120 0.000 0.000 0.310 47 V C 0.260 176.387 176.094 0.055 0.000 1.234 47 V CA -0.671 61.675 62.300 0.076 0.000 1.065 47 V CB 2.257 34.133 31.823 0.089 0.000 1.088 47 V HN 0.094 nan 8.190 nan 0.000 0.451 48 T N 1.221 115.801 114.554 0.043 0.000 2.809 48 T HA 0.588 4.938 4.350 0.000 0.000 0.296 48 T C -0.463 174.257 174.700 0.033 0.000 1.015 48 T CA -0.240 61.880 62.100 0.033 0.000 0.954 48 T CB 1.140 70.023 68.868 0.026 0.000 0.950 48 T HN 0.664 nan 8.240 nan 0.000 0.450 49 V N 4.324 124.258 119.914 0.033 0.000 2.461 49 V HA 0.210 4.330 4.120 0.000 0.000 0.275 49 V C 1.048 177.158 176.094 0.026 0.000 1.047 49 V CA -0.240 62.080 62.300 0.033 0.000 0.955 49 V CB 1.300 33.144 31.823 0.035 0.000 0.988 49 V HN 0.823 nan 8.190 nan 0.000 0.471 50 E N 2.633 122.848 120.200 0.026 0.000 2.132 50 E HA 0.106 4.456 4.350 0.000 0.000 0.193 50 E C 0.534 177.146 176.600 0.020 0.000 0.951 50 E CA 0.488 56.900 56.400 0.021 0.000 0.843 50 E CB 0.569 30.280 29.700 0.019 0.000 0.807 50 E HN 0.738 nan 8.360 nan 0.000 0.467 51 Q N 0.149 119.963 119.800 0.023 0.000 2.377 51 Q HA 0.452 4.792 4.340 0.000 0.000 0.279 51 Q C -1.778 174.239 176.000 0.028 0.000 1.049 51 Q CA -0.478 55.338 55.803 0.022 0.000 0.825 51 Q CB 2.680 31.429 28.738 0.018 0.000 1.401 51 Q HN -0.132 nan 8.270 nan 0.000 0.404 52 V N 3.104 123.034 119.914 0.026 0.000 2.588 52 V HA 0.522 4.642 4.120 0.000 0.000 0.304 52 V C -0.746 175.361 176.094 0.022 0.000 1.042 52 V CA -0.781 61.538 62.300 0.031 0.000 0.877 52 V CB 2.040 33.883 31.823 0.033 0.000 0.996 52 V HN 0.754 nan 8.190 nan 0.000 0.425 53 N N 2.329 121.041 118.700 0.020 0.000 2.399 53 N HA 0.518 5.258 4.740 0.000 0.000 0.280 53 N C -0.623 174.890 175.510 0.004 0.000 1.008 53 N CA -0.315 52.741 53.050 0.009 0.000 0.894 53 N CB 2.587 41.076 38.487 0.005 0.000 1.273 53 N HN 0.830 nan 8.380 nan 0.000 0.486 54 T N -0.632 113.922 114.554 0.000 0.000 2.895 54 T HA 0.437 4.787 4.350 0.000 0.000 0.283 54 T C -0.372 174.318 174.700 -0.018 0.000 1.014 54 T CA -0.744 61.351 62.100 -0.007 0.000 1.037 54 T CB 2.594 71.461 68.868 -0.003 0.000 1.006 54 T HN 0.445 nan 8.240 nan 0.000 0.468 55 Q N 1.599 121.381 119.800 -0.030 0.000 2.315 55 Q HA 0.282 4.622 4.340 0.000 0.000 0.273 55 Q C -1.508 174.468 176.000 -0.040 0.000 1.053 55 Q CA -0.778 55.004 55.803 -0.035 0.000 0.817 55 Q CB 1.703 30.414 28.738 -0.046 0.000 1.326 55 Q HN 0.696 nan 8.270 nan 0.000 0.423 56 N N 2.819 121.499 118.700 -0.033 0.000 2.469 56 N HA 0.178 4.918 4.740 0.000 0.000 0.239 56 N C -0.846 174.647 175.510 -0.029 0.000 1.053 56 N CA 0.150 53.181 53.050 -0.032 0.000 0.937 56 N CB 1.349 39.819 38.487 -0.029 0.000 1.163 56 N HN 0.556 nan 8.380 nan 0.000 0.509 57 T N 1.901 116.436 114.554 -0.032 0.000 2.856 57 T HA 0.067 4.417 4.350 0.000 0.000 0.306 57 T C 1.721 176.415 174.700 -0.009 0.000 1.062 57 T CA -0.164 61.922 62.100 -0.024 0.000 1.083 57 T CB 0.728 69.580 68.868 -0.026 0.000 0.984 57 T HN 0.234 nan 8.240 nan 0.000 0.542 58 M N 1.895 121.495 119.600 -0.001 0.000 2.726 58 M HA 0.088 4.568 4.480 0.000 0.000 0.211 58 M C -0.015 176.292 176.300 0.012 0.000 1.190 58 M CA 0.440 55.743 55.300 0.004 0.000 1.000 58 M CB -1.250 31.353 32.600 0.006 0.000 1.790 58 M HN 0.495 nan 8.290 nan 0.000 0.467 59 D N -0.964 119.446 120.400 0.016 0.000 2.469 59 D HA 0.309 4.949 4.640 0.000 0.000 0.213 59 D C 1.447 177.759 176.300 0.020 0.000 1.135 59 D CA 0.750 54.766 54.000 0.027 0.000 0.834 59 D CB 0.767 41.597 40.800 0.051 0.000 1.009 59 D HN 0.458 nan 8.370 nan 0.000 0.507 60 G N 0.691 109.495 108.800 0.006 0.000 2.199 60 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 60 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 60 G C 0.277 175.171 174.900 -0.009 0.000 0.982 60 G CA 0.053 45.151 45.100 -0.004 0.000 0.632 60 G HN 0.373 nan 8.290 nan 0.000 0.529 61 E N -0.087 120.115 120.200 0.004 0.000 2.254 61 E HA 0.583 4.933 4.350 0.000 0.000 0.261 61 E C -0.152 176.437 176.600 -0.018 0.000 1.051 61 E CA -0.809 55.593 56.400 0.003 0.000 0.902 61 E CB 1.323 31.049 29.700 0.044 0.000 1.168 61 E HN 0.179 nan 8.360 nan 0.000 0.423 62 K N 1.721 122.105 120.400 -0.025 0.000 2.265 62 K HA 0.197 4.517 4.320 0.000 0.000 0.267 62 K C -0.991 175.585 176.600 -0.040 0.000 0.994 62 K CA -0.504 55.762 56.287 -0.035 0.000 0.860 62 K CB 1.035 33.512 32.500 -0.038 0.000 1.099 62 K HN 0.257 nan 8.250 nan 0.000 0.448 63 K N 2.800 123.158 120.400 -0.070 0.000 2.183 63 K HA 0.443 4.763 4.320 0.000 0.000 0.274 63 K C -1.438 175.127 176.600 -0.059 0.000 1.009 63 K CA -0.491 55.728 56.287 -0.113 0.000 0.888 63 K CB 1.464 33.823 32.500 -0.236 0.000 1.078 63 K HN 0.630 nan 8.250 nan 0.000 0.459 64 A N 3.783 126.598 122.820 -0.009 0.000 2.330 64 A HA 0.455 4.775 4.320 0.000 0.000 0.313 64 A C -1.099 176.518 177.584 0.055 0.000 1.124 64 A CA -0.773 51.288 52.037 0.039 0.000 0.774 64 A CB 1.321 20.373 19.000 0.085 0.000 1.198 64 A HN 0.478 nan 8.150 nan 0.000 0.465 65 V N 3.554 123.483 119.914 0.026 0.000 2.318 65 V HA 0.315 4.435 4.120 0.000 0.000 0.271 65 V C -0.201 175.922 176.094 0.048 0.000 1.030 65 V CA -0.438 61.872 62.300 0.016 0.000 0.844 65 V CB 0.965 32.784 31.823 -0.008 0.000 1.015 65 V HN 0.583 nan 8.190 nan 0.000 0.460 66 V N 6.064 126.028 119.914 0.082 0.000 2.347 66 V HA 0.436 4.556 4.120 0.000 0.000 0.280 66 V C 0.375 176.502 176.094 0.057 0.000 1.021 66 V CA -0.612 61.747 62.300 0.098 0.000 0.847 66 V CB 1.480 33.422 31.823 0.199 0.000 0.990 66 V HN 0.834 nan 8.190 nan 0.000 0.444 67 R N 4.946 125.470 120.500 0.040 0.000 2.254 67 R HA 0.614 4.954 4.340 0.000 0.000 0.318 67 R C -0.807 175.511 176.300 0.029 0.000 1.031 67 R CA -0.486 55.630 56.100 0.026 0.000 0.905 67 R CB 0.773 31.086 30.300 0.022 0.000 1.050 67 R HN 0.658 nan 8.270 nan 0.000 0.456 68 L N 1.955 123.191 121.223 0.023 0.000 2.448 68 L HA 0.394 4.734 4.340 0.000 0.000 0.258 68 L C 0.712 177.594 176.870 0.020 0.000 1.104 68 L CA -0.824 54.031 54.840 0.024 0.000 0.800 68 L CB 1.492 43.562 42.059 0.019 0.000 1.241 68 L HN 0.726 nan 8.230 nan 0.000 0.472 69 S N -1.324 114.389 115.700 0.021 0.000 2.645 69 S HA 0.158 4.628 4.470 0.000 0.000 0.266 69 S C 0.619 175.229 174.600 0.017 0.000 1.258 69 S CA -0.673 57.538 58.200 0.019 0.000 0.990 69 S CB 1.058 64.269 63.200 0.019 0.000 0.967 69 S HN 0.640 nan 8.310 nan 0.000 0.556 70 E N 0.441 120.650 120.200 0.016 0.000 2.265 70 E HA -0.141 4.209 4.350 0.000 0.000 0.196 70 E C 0.876 177.484 176.600 0.014 0.000 0.996 70 E CA 1.093 57.502 56.400 0.015 0.000 0.832 70 E CB -0.178 29.531 29.700 0.014 0.000 0.756 70 E HN 0.627 nan 8.360 nan 0.000 0.491 71 D N 1.110 121.519 120.400 0.015 0.000 2.183 71 D HA -0.059 4.581 4.640 0.000 0.000 0.203 71 D C 0.311 176.621 176.300 0.017 0.000 0.969 71 D CA 0.894 54.903 54.000 0.015 0.000 0.842 71 D CB -0.018 40.792 40.800 0.016 0.000 0.957 71 D HN 0.157 nan 8.370 nan 0.000 0.484 72 D N 0.930 121.340 120.400 0.018 0.000 2.193 72 D HA 0.246 4.886 4.640 0.000 0.000 0.249 72 D C -0.653 175.653 176.300 0.011 0.000 1.034 72 D CA -0.243 53.768 54.000 0.019 0.000 0.902 72 D CB 1.906 42.721 40.800 0.025 0.000 1.182 72 D HN -0.136 nan 8.370 nan 0.000 0.436 73 D N -0.253 120.151 120.400 0.007 0.000 2.425 73 D HA 0.401 5.041 4.640 0.000 0.000 0.240 73 D C 0.522 176.813 176.300 -0.016 0.000 1.080 73 D CA -0.711 53.287 54.000 -0.004 0.000 0.836 73 D CB 1.638 42.435 40.800 -0.004 0.000 1.125 73 D HN 0.274 nan 8.370 nan 0.000 0.525 74 A N 3.450 126.251 122.820 -0.032 0.000 1.972 74 A HA -0.202 4.118 4.320 0.000 0.000 0.219 74 A C 1.780 179.322 177.584 -0.071 0.000 1.169 74 A CA 1.378 53.380 52.037 -0.058 0.000 0.635 74 A CB -0.382 18.575 19.000 -0.072 0.000 0.810 74 A HN 0.736 nan 8.150 nan 0.000 0.446 75 Q N -0.594 119.167 119.800 -0.065 0.000 2.119 75 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 75 Q C 1.827 177.801 176.000 -0.043 0.000 0.972 75 Q CA 1.526 57.288 55.803 -0.068 0.000 0.847 75 Q CB -0.144 28.552 28.738 -0.070 0.000 0.903 75 Q HN 0.763 nan 8.270 nan 0.000 0.433 76 E N -0.103 120.082 120.200 -0.025 0.000 2.158 76 E HA -0.097 4.253 4.350 0.000 0.000 0.191 76 E C 1.962 178.568 176.600 0.010 0.000 0.982 76 E CA 0.825 57.222 56.400 -0.005 0.000 0.823 76 E CB 0.289 29.992 29.700 0.004 0.000 0.766 76 E HN 0.127 nan 8.360 nan 0.000 0.468 77 V N 0.989 120.905 119.914 0.003 0.000 2.488 77 V HA -0.126 3.994 4.120 0.000 0.000 0.246 77 V C 2.188 178.291 176.094 0.015 0.000 1.046 77 V CA 1.624 63.940 62.300 0.026 0.000 1.053 77 V CB -0.308 31.513 31.823 -0.004 0.000 0.679 77 V HN 0.257 nan 8.190 nan 0.000 0.458 78 A N 0.680 123.477 122.820 -0.038 0.000 2.067 78 A HA -0.091 4.229 4.320 0.000 0.000 0.217 78 A C 2.448 180.027 177.584 -0.008 0.000 1.156 78 A CA 1.507 53.515 52.037 -0.048 0.000 0.683 78 A CB -0.421 18.517 19.000 -0.102 0.000 0.808 78 A HN 0.643 nan 8.150 nan 0.000 0.455 79 S N 0.851 116.550 115.700 -0.001 0.000 2.414 79 S HA -0.160 4.310 4.470 0.000 0.000 0.227 79 S C 1.950 176.567 174.600 0.027 0.000 1.022 79 S CA 0.811 59.014 58.200 0.006 0.000 0.958 79 S CB -0.449 62.749 63.200 -0.002 0.000 0.797 79 S HN 0.779 nan 8.310 nan 0.000 0.493 80 R N 1.496 122.025 120.500 0.049 0.000 2.193 80 R HA 0.228 4.568 4.340 0.000 0.000 0.213 80 R C 0.993 177.340 176.300 0.078 0.000 1.055 80 R CA 0.620 56.757 56.100 0.061 0.000 0.995 80 R CB -0.898 29.445 30.300 0.072 0.000 0.893 80 R HN 0.627 nan 8.270 nan 0.000 0.459 81 I N 0.000 120.633 120.570 0.105 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.377 61.300 0.127 0.000 0.000 81 I CB 0.000 38.149 38.000 0.248 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000