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 3e1c_1_G DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXDR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 K N -0.172 120.231 120.400 0.006 0.000 1.985 2 K HA -0.147 4.173 4.320 0.000 0.000 0.210 2 K C 2.014 178.627 176.600 0.021 0.000 1.047 2 K CA 2.245 58.540 56.287 0.013 0.000 0.932 2 K CB -0.015 32.492 32.500 0.011 0.000 0.716 2 K HN 0.401 nan 8.250 nan 0.000 0.439 3 Q N -0.676 119.135 119.800 0.017 0.000 2.511 3 Q HA 0.021 4.361 4.340 0.000 0.000 0.236 3 Q C 1.047 177.054 176.000 0.013 0.000 0.893 3 Q CA 1.132 56.946 55.803 0.018 0.000 0.947 3 Q CB 0.532 29.280 28.738 0.017 0.000 1.110 3 Q HN 0.445 nan 8.270 nan 0.000 0.591 4 S N -0.022 115.683 115.700 0.008 0.000 4.157 4 S HA -0.448 4.022 4.470 0.000 0.000 0.538 4 S C 1.290 175.892 174.600 0.002 0.000 1.476 4 S CA 2.385 60.587 58.200 0.004 0.000 3.851 4 S CB -1.562 61.640 63.200 0.002 0.000 1.659 4 S HN 0.522 nan 8.310 nan 0.000 0.454 5 M N 1.421 121.021 119.600 0.001 0.000 2.414 5 M HA 0.282 4.762 4.480 0.000 0.000 0.251 5 M C 1.948 178.247 176.300 -0.002 0.000 1.116 5 M CA 0.795 56.093 55.300 -0.003 0.000 1.056 5 M CB -0.078 32.518 32.600 -0.007 0.000 1.388 5 M HN 0.632 nan 8.290 nan 0.000 0.487 6 K N 0.898 121.300 120.400 0.003 0.000 2.059 6 K HA -0.233 4.087 4.320 0.000 0.000 0.212 6 K C 1.695 178.298 176.600 0.005 0.000 1.050 6 K CA 2.047 58.337 56.287 0.005 0.000 0.927 6 K CB -0.178 32.329 32.500 0.012 0.000 0.714 6 K HN 0.394 nan 8.250 nan 0.000 0.447 7 A N 1.305 124.128 122.820 0.005 0.000 1.948 7 A HA -0.219 4.101 4.320 0.000 0.000 0.220 7 A C 1.967 179.553 177.584 0.004 0.000 1.177 7 A CA 1.894 53.934 52.037 0.006 0.000 0.636 7 A CB -0.501 18.502 19.000 0.006 0.000 0.815 7 A HN 0.428 nan 8.150 nan 0.000 0.449 8 R N -1.004 119.495 120.500 -0.002 0.000 2.246 8 R HA 0.043 4.383 4.340 0.000 0.000 0.199 8 R C 1.559 177.852 176.300 -0.011 0.000 0.984 8 R CA 0.640 56.735 56.100 -0.009 0.000 1.015 8 R CB -0.057 30.233 30.300 -0.017 0.000 0.930 8 R HN 0.470 nan 8.270 nan 0.000 0.475 9 E N 1.015 121.211 120.200 -0.007 0.000 2.016 9 E HA -0.084 4.266 4.350 0.000 0.000 0.190 9 E C 2.273 178.879 176.600 0.010 0.000 0.985 9 E CA 0.844 57.240 56.400 -0.005 0.000 0.802 9 E CB -0.549 29.144 29.700 -0.011 0.000 0.762 9 E HN -0.022 nan 8.360 nan 0.000 0.448 10 V N 2.205 122.126 119.914 0.012 0.000 2.257 10 V HA -0.349 3.771 4.120 0.000 0.000 0.257 10 V C 2.293 178.406 176.094 0.031 0.000 1.077 10 V CA 2.460 64.772 62.300 0.020 0.000 1.063 10 V CB -0.592 31.241 31.823 0.017 0.000 0.664 10 V HN 0.282 nan 8.190 nan 0.000 0.450 11 K N -0.190 120.227 120.400 0.028 0.000 2.281 11 K HA -0.193 4.127 4.320 0.000 0.000 0.203 11 K C 1.793 178.438 176.600 0.074 0.000 1.046 11 K CA 1.635 57.946 56.287 0.039 0.000 0.938 11 K CB -0.069 32.445 32.500 0.022 0.000 0.737 11 K HN 0.662 nan 8.250 nan 0.000 0.458 12 R N -1.711 118.839 120.500 0.083 0.000 2.539 12 R HA 0.093 4.433 4.340 0.000 0.000 0.342 12 R C 1.289 177.694 176.300 0.175 0.000 0.941 12 R CA -0.121 56.085 56.100 0.176 0.000 1.146 12 R CB -0.816 29.512 30.300 0.048 0.000 1.541 12 R HN -0.092 nan 8.270 nan 0.000 0.525 13 V N 0.759 120.728 119.914 0.091 0.000 2.392 13 V HA -0.079 4.041 4.120 0.000 0.000 0.249 13 V C 1.765 177.902 176.094 0.072 0.000 1.059 13 V CA 2.377 64.717 62.300 0.066 0.000 1.051 13 V CB -0.288 31.554 31.823 0.032 0.000 0.658 13 V HN 0.517 nan 8.190 nan 0.000 0.455 14 A N -1.155 121.704 122.820 0.065 0.000 2.178 14 A HA 0.298 4.618 4.320 0.000 0.000 0.211 14 A C 1.685 179.277 177.584 0.012 0.000 1.157 14 A CA 0.671 52.728 52.037 0.033 0.000 0.780 14 A CB -0.147 18.864 19.000 0.019 0.000 0.828 14 A HN 0.585 nan 8.150 nan 0.000 0.476 15 L N -1.535 119.701 121.223 0.021 0.000 2.959 15 L HA 0.253 4.593 4.340 0.000 0.000 0.259 15 L C 2.206 178.980 176.870 -0.161 0.000 1.185 15 L CA 0.382 55.135 54.840 -0.145 0.000 0.998 15 L CB 0.055 41.921 42.059 -0.321 0.000 1.337 15 L HN 0.285 nan 8.230 nan 0.000 0.555 16 A N 1.491 124.390 122.820 0.131 0.000 1.958 16 A HA -0.295 4.025 4.320 0.000 0.000 0.221 16 A C 2.052 179.701 177.584 0.109 0.000 1.178 16 A CA 2.355 54.520 52.037 0.214 0.000 0.642 16 A CB -0.459 18.652 19.000 0.185 0.000 0.816 16 A HN 0.656 nan 8.150 nan 0.000 0.453 17 D N -0.084 120.328 120.400 0.020 0.000 2.182 17 D HA -0.201 4.439 4.640 0.000 0.000 0.201 17 D C 1.541 177.786 176.300 -0.092 0.000 0.986 17 D CA 1.653 55.636 54.000 -0.028 0.000 0.847 17 D CB -0.406 40.368 40.800 -0.043 0.000 0.942 17 D HN 0.589 nan 8.370 nan 0.000 0.467 18 K N -0.633 119.660 120.400 -0.179 0.000 2.262 18 K HA 0.009 4.329 4.320 0.000 0.000 0.200 18 K C 2.027 178.458 176.600 -0.283 0.000 1.049 18 K CA 0.338 56.467 56.287 -0.263 0.000 0.979 18 K CB -0.115 32.183 32.500 -0.336 0.000 0.773 18 K HN 0.266 nan 8.250 nan 0.000 0.474 19 Y N -1.218 119.107 120.300 0.041 0.000 2.395 19 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 19 Y C 1.746 177.736 175.900 0.150 0.000 1.123 19 Y CA 0.491 58.636 58.100 0.075 0.000 1.227 19 Y CB 0.151 38.653 38.460 0.069 0.000 1.012 19 Y HN 0.036 nan 8.280 nan 0.000 0.552 20 F N -1.957 118.045 119.950 0.086 0.000 1.827 20 F HA 0.352 4.879 4.527 0.000 0.000 0.264 20 F C 1.785 177.591 175.800 0.010 0.000 1.109 20 F CA 0.477 58.502 58.000 0.043 0.000 1.264 20 F CB -0.619 38.411 39.000 0.051 0.000 1.648 20 F HN -0.310 nan 8.300 nan 0.000 0.513 21 A N 0.419 123.234 122.820 -0.008 0.000 2.239 21 A HA 0.086 4.406 4.320 0.000 0.000 0.209 21 A C 1.625 179.118 177.584 -0.152 0.000 1.171 21 A CA 1.294 53.304 52.037 -0.046 0.000 0.768 21 A CB -0.525 18.547 19.000 0.120 0.000 0.790 21 A HN 0.485 nan 8.150 nan 0.000 0.478 22 K N -1.893 118.394 120.400 -0.187 0.000 2.462 22 K HA 0.150 4.470 4.320 0.000 0.000 0.201 22 K C 1.958 178.428 176.600 -0.217 0.000 1.268 22 K CA 0.038 56.218 56.287 -0.178 0.000 0.933 22 K CB 0.199 32.629 32.500 -0.116 0.000 1.162 22 K HN 0.304 nan 8.250 nan 0.000 0.527 23 R N 1.617 121.981 120.500 -0.227 0.000 2.119 23 R HA -0.175 4.165 4.340 0.000 0.000 0.246 23 R C 2.053 178.194 176.300 -0.265 0.000 1.146 23 R CA 1.804 57.784 56.100 -0.201 0.000 0.962 23 R CB -0.228 29.994 30.300 -0.131 0.000 0.863 23 R HN 0.194 nan 8.270 nan 0.000 0.442 24 A N 0.797 123.341 122.820 -0.459 0.000 2.024 24 A HA -0.135 4.185 4.320 0.000 0.000 0.220 24 A C 1.540 178.954 177.584 -0.284 0.000 1.164 24 A CA 1.305 53.042 52.037 -0.501 0.000 0.643 24 A CB -0.312 18.016 19.000 -1.121 0.000 0.806 24 A HN 0.316 nan 8.150 nan 0.000 0.451 25 E N -1.296 118.764 120.200 -0.233 0.000 2.526 25 E HA -0.068 4.282 4.350 0.000 0.000 0.205 25 E C 1.131 177.659 176.600 -0.119 0.000 1.104 25 E CA 0.710 57.019 56.400 -0.153 0.000 0.899 25 E CB 0.003 29.627 29.700 -0.127 0.000 0.838 25 E HN 0.669 nan 8.360 nan 0.000 0.564 26 L N -0.706 120.441 121.223 -0.126 0.000 2.437 26 L HA 0.051 4.391 4.340 0.000 0.000 0.188 26 L C 1.929 178.711 176.870 -0.147 0.000 1.123 26 L CA 0.273 55.040 54.840 -0.122 0.000 0.981 26 L CB -0.053 41.940 42.059 -0.111 0.000 1.935 26 L HN -0.154 nan 8.230 nan 0.000 0.494 27 K N 0.454 120.769 120.400 -0.141 0.000 2.148 27 K HA 0.043 4.363 4.320 0.000 0.000 0.204 27 K C 1.348 177.874 176.600 -0.122 0.000 1.050 27 K CA 1.508 57.707 56.287 -0.147 0.000 0.942 27 K CB -0.286 32.151 32.500 -0.104 0.000 0.724 27 K HN 0.296 nan 8.250 nan 0.000 0.446 28 A N 0.785 123.554 122.820 -0.086 0.000 2.195 28 A HA 0.225 4.545 4.320 0.000 0.000 0.210 28 A C 1.855 179.441 177.584 0.003 0.000 1.165 28 A CA -0.008 52.024 52.037 -0.008 0.000 0.806 28 A CB -0.209 18.813 19.000 0.036 0.000 0.847 28 A HN 0.276 nan 8.150 nan 0.000 0.482 29 I N 0.295 120.836 120.570 -0.049 0.000 2.584 29 I HA -0.113 4.057 4.170 0.000 0.000 0.255 29 I C 2.309 178.398 176.117 -0.047 0.000 1.145 29 I CA 0.919 62.198 61.300 -0.035 0.000 1.462 29 I CB -0.100 37.871 38.000 -0.049 0.000 1.102 29 I HN 0.522 nan 8.210 nan 0.000 0.433 30 I N -2.491 117.998 120.570 -0.135 0.000 2.439 30 I HA -0.147 4.023 4.170 0.000 0.000 0.251 30 I C 2.354 178.455 176.117 -0.026 0.000 1.139 30 I CA 1.199 62.374 61.300 -0.207 0.000 1.438 30 I CB -0.509 37.071 38.000 -0.699 0.000 1.085 30 I HN -0.011 nan 8.210 nan 0.000 0.427 31 S N 0.711 116.410 115.700 -0.003 0.000 2.595 31 S HA -0.076 4.394 4.470 0.000 0.000 0.235 31 S C 0.812 175.468 174.600 0.092 0.000 0.974 31 S CA 0.056 58.306 58.200 0.083 0.000 0.942 31 S CB -1.029 62.212 63.200 0.069 0.000 0.766 31 S HN 0.523 nan 8.310 nan 0.000 0.536 32 D N 0.630 121.078 120.400 0.081 0.000 2.358 32 D HA 0.049 4.689 4.640 0.000 0.000 0.244 32 D C 1.724 178.073 176.300 0.082 0.000 1.163 32 D CA 0.249 54.294 54.000 0.075 0.000 0.945 32 D CB 1.619 42.456 40.800 0.063 0.000 1.152 32 D HN 0.128 nan 8.370 nan 0.000 0.451 33 V N 0.120 120.071 119.914 0.062 0.000 2.759 33 V HA -0.066 4.054 4.120 0.000 0.000 0.256 33 V C 0.801 176.926 176.094 0.052 0.000 1.080 33 V CA 0.605 62.937 62.300 0.053 0.000 1.101 33 V CB -1.029 30.816 31.823 0.037 0.000 0.698 33 V HN 0.354 nan 8.190 nan 0.000 0.477 40 R N -2.079 118.530 120.500 0.182 0.000 3.603 40 R HA -0.125 4.215 4.340 0.000 0.000 0.479 40 R C -0.488 175.917 176.300 0.175 0.000 0.745 40 R CA 0.980 57.163 56.100 0.139 0.000 1.476 40 R CB -2.575 27.757 30.300 0.053 0.000 2.147 40 R HN 0.602 nan 8.270 nan 0.000 0.447 41 W N 3.384 124.692 121.300 0.013 0.000 2.598 41 W HA 0.238 4.898 4.660 -0.000 0.000 0.396 41 W C 1.594 178.122 176.519 0.014 0.000 1.142 41 W CA 0.123 57.476 57.345 0.013 0.000 1.568 41 W CB -0.532 28.936 29.460 0.013 0.000 1.637 41 W HN 0.218 nan 8.180 nan 0.000 0.417 42 N N 2.055 120.841 118.700 0.144 0.000 2.459 42 N HA -0.101 4.639 4.740 0.000 0.000 0.181 42 N C 1.829 177.395 175.510 0.093 0.000 1.046 42 N CA 1.285 54.391 53.050 0.093 0.000 0.904 42 N CB 0.229 38.742 38.487 0.042 0.000 0.964 42 N HN 0.296 nan 8.380 nan 0.000 0.444 43 A N -0.625 122.264 122.820 0.114 0.000 2.169 43 A HA 0.118 4.438 4.320 0.000 0.000 0.212 43 A C 1.893 179.539 177.584 0.104 0.000 1.153 43 A CA 0.428 52.523 52.037 0.097 0.000 0.756 43 A CB -0.062 18.997 19.000 0.098 0.000 0.813 43 A HN 0.188 nan 8.150 nan 0.000 0.471 44 V N -0.534 119.459 119.914 0.131 0.000 2.535 44 V HA -0.098 4.022 4.120 0.000 0.000 0.246 44 V C 2.333 178.475 176.094 0.080 0.000 1.045 44 V CA 1.256 63.619 62.300 0.105 0.000 1.058 44 V CB -0.632 31.261 31.823 0.116 0.000 0.689 44 V HN 0.593 nan 8.190 nan 0.000 0.461 45 L N 1.134 122.405 121.223 0.080 0.000 2.046 45 L HA -0.178 4.162 4.340 0.000 0.000 0.208 45 L C 2.672 179.575 176.870 0.056 0.000 1.077 45 L CA 1.808 56.690 54.840 0.070 0.000 0.747 45 L CB -0.404 41.691 42.059 0.061 0.000 0.896 45 L HN 0.430 nan 8.230 nan 0.000 0.432 46 K N -0.185 120.244 120.400 0.047 0.000 2.589 46 K HA -0.174 4.146 4.320 0.000 0.000 0.195 46 K C 1.199 177.821 176.600 0.036 0.000 1.042 46 K CA 1.193 57.502 56.287 0.036 0.000 0.940 46 K CB -0.239 32.280 32.500 0.032 0.000 0.776 46 K HN 0.440 nan 8.250 nan 0.000 0.487 47 L N 0.086 121.336 121.223 0.045 0.000 2.858 47 L HA 0.118 4.458 4.340 0.000 0.000 0.251 47 L C 1.570 178.474 176.870 0.056 0.000 1.149 47 L CA -0.040 54.827 54.840 0.045 0.000 0.955 47 L CB 0.335 42.420 42.059 0.044 0.000 1.289 47 L HN 0.164 nan 8.230 nan 0.000 0.542 48 Q N -0.784 119.059 119.800 0.071 0.000 2.350 48 Q HA 0.010 4.350 4.340 0.000 0.000 0.225 48 Q C 1.882 177.936 176.000 0.089 0.000 0.878 48 Q CA 0.967 56.833 55.803 0.105 0.000 0.935 48 Q CB 0.400 29.232 28.738 0.157 0.000 1.099 48 Q HN 0.418 nan 8.270 nan 0.000 0.527 49 T N -0.704 113.875 114.554 0.042 0.000 3.051 49 T HA -0.048 4.302 4.350 0.000 0.000 0.269 49 T C 1.664 176.365 174.700 0.001 0.000 1.127 49 T CA 0.390 62.491 62.100 0.001 0.000 1.107 49 T CB -0.108 68.754 68.868 -0.009 0.000 0.898 49 T HN -0.003 nan 8.240 nan 0.000 0.517 50 L N 1.746 122.980 121.223 0.017 0.000 2.081 50 L HA 0.037 4.378 4.340 0.000 0.000 0.212 50 L C -0.186 176.678 176.870 -0.010 0.000 1.080 50 L CA 1.551 56.395 54.840 0.008 0.000 0.754 50 L CB -1.864 40.207 42.059 0.020 0.000 0.893 50 L HN 0.241 nan 8.230 nan 0.000 0.433 51 P HA -0.181 nan 4.420 nan 0.000 0.224 51 P C 1.191 178.425 177.300 -0.111 0.000 1.142 51 P CA 0.491 63.553 63.100 -0.064 0.000 0.778 51 P CB -0.045 31.637 31.700 -0.030 0.000 0.764 52 R N 0.526 120.981 120.500 -0.074 0.000 3.650 52 R HA -0.351 3.989 4.340 0.000 0.000 0.480 52 R C 1.572 177.817 176.300 -0.091 0.000 0.346 52 R CA 2.651 58.707 56.100 -0.072 0.000 0.668 52 R CB -2.102 28.164 30.300 -0.057 0.000 0.638 52 R HN 0.239 nan 8.270 nan 0.000 0.332 53 D N 0.055 120.394 120.400 -0.102 0.000 2.271 53 D HA -0.107 4.533 4.640 0.000 0.000 0.207 53 D C 0.912 177.129 176.300 -0.138 0.000 0.983 53 D CA 1.771 55.709 54.000 -0.105 0.000 0.878 53 D CB -0.070 40.674 40.800 -0.093 0.000 0.920 53 D HN 0.446 nan 8.370 nan 0.000 0.479 54 S N -0.666 114.907 115.700 -0.212 0.000 2.741 54 S HA 0.142 4.612 4.470 0.000 0.000 0.247 54 S C 0.129 174.658 174.600 -0.118 0.000 1.050 54 S CA -0.596 57.453 58.200 -0.250 0.000 1.025 54 S CB 0.402 63.202 63.200 -0.668 0.000 0.897 54 S HN 0.016 nan 8.310 nan 0.000 0.508 55 S N 4.891 120.544 115.700 -0.078 0.000 2.429 55 S HA 0.324 4.794 4.470 0.000 0.000 0.292 55 S C -2.169 172.416 174.600 -0.026 0.000 1.183 55 S CA -1.176 57.000 58.200 -0.040 0.000 1.088 55 S CB -0.037 63.117 63.200 -0.077 0.000 1.018 55 S HN 0.502 nan 8.310 nan 0.000 0.511 56 P HA 0.170 nan 4.420 nan 0.000 0.271 56 P C -0.771 176.505 177.300 -0.040 0.000 1.218 56 P CA -0.304 62.809 63.100 0.022 0.000 0.780 56 P CB 0.684 32.443 31.700 0.099 0.000 0.901 57 S N 2.483 118.164 115.700 -0.032 0.000 2.508 57 S HA 0.594 5.064 4.470 0.000 0.000 0.284 57 S C 0.140 174.722 174.600 -0.030 0.000 1.192 57 S CA -0.686 57.504 58.200 -0.016 0.000 1.070 57 S CB 0.591 63.783 63.200 -0.014 0.000 1.004 57 S HN 0.540 nan 8.310 nan 0.000 0.493 58 R N 1.581 122.065 120.500 -0.027 0.000 2.725 58 R HA 0.461 4.801 4.340 0.000 0.000 0.276 58 R C -2.141 174.138 176.300 -0.035 0.000 1.189 58 R CA -0.845 55.234 56.100 -0.034 0.000 1.083 58 R CB 0.591 30.867 30.300 -0.039 0.000 1.262 58 R HN 0.435 nan 8.270 nan 0.000 0.415 59 Q N 2.625 122.398 119.800 -0.046 0.000 2.374 59 Q HA 0.300 4.640 4.340 0.000 0.000 0.250 59 Q C -0.024 175.932 176.000 -0.073 0.000 0.918 59 Q CA -0.553 55.215 55.803 -0.058 0.000 0.778 59 Q CB 1.824 30.521 28.738 -0.069 0.000 1.328 59 Q HN 0.706 nan 8.270 nan 0.000 0.445 60 R N 2.482 122.948 120.500 -0.058 0.000 2.159 60 R HA 0.059 4.399 4.340 0.000 0.000 0.237 60 R C -0.031 176.225 176.300 -0.073 0.000 1.131 60 R CA 1.316 57.386 56.100 -0.051 0.000 0.982 60 R CB -0.090 30.192 30.300 -0.030 0.000 0.868 60 R HN 0.913 nan 8.270 nan 0.000 0.453 61 N N -0.932 117.701 118.700 -0.111 0.000 6.481 61 N HA -0.269 4.471 4.740 0.000 0.000 0.407 61 N C -1.018 174.448 175.510 -0.072 0.000 0.969 61 N CA 1.204 54.144 53.050 -0.184 0.000 1.867 61 N CB -0.244 37.981 38.487 -0.436 0.000 0.742 61 N HN 0.298 nan 8.380 nan 0.000 0.489 62 R N 1.081 121.553 120.500 -0.047 0.000 2.539 62 R HA 0.342 4.682 4.340 0.000 0.000 0.295 62 R C 1.108 177.555 176.300 0.245 0.000 1.138 62 R CA -0.404 55.746 56.100 0.084 0.000 0.936 62 R CB -0.076 30.255 30.300 0.051 0.000 1.182 62 R HN 0.806 nan 8.270 nan 0.000 0.459 63 C N 2.835 122.300 119.300 0.275 0.000 2.500 63 C HA 0.228 4.688 4.460 0.000 0.000 0.273 63 C C 1.812 176.892 174.990 0.149 0.000 1.428 63 C CA 0.109 59.301 59.018 0.289 0.000 1.766 63 C CB -0.922 26.961 27.740 0.238 0.000 1.817 63 C HN 1.186 nan 8.230 nan 0.000 0.543 64 R N 1.102 121.675 120.500 0.122 0.000 1.605 64 R HA -0.451 3.889 4.340 0.000 0.000 0.081 64 R C 1.969 178.301 176.300 0.053 0.000 0.952 64 R CA 2.992 59.143 56.100 0.084 0.000 1.559 64 R CB -1.727 28.630 30.300 0.094 0.000 0.408 64 R HN 0.818 nan 8.270 nan 0.000 0.599 65 Q N 0.072 119.894 119.800 0.036 0.000 2.291 65 Q HA 0.021 4.361 4.340 0.000 0.000 0.205 65 Q C -0.094 175.914 176.000 0.014 0.000 0.970 65 Q CA 1.597 57.409 55.803 0.016 0.000 0.876 65 Q CB 0.108 28.845 28.738 -0.002 0.000 0.935 65 Q HN 0.364 nan 8.270 nan 0.000 0.455 66 T N 0.570 115.137 114.554 0.022 0.000 2.837 66 T HA 0.404 4.754 4.350 0.000 0.000 0.285 66 T C 0.838 175.569 174.700 0.051 0.000 0.984 66 T CA -0.172 61.948 62.100 0.033 0.000 1.049 66 T CB 1.632 70.520 68.868 0.034 0.000 0.947 66 T HN 0.369 nan 8.240 nan 0.000 0.472 67 G N 2.199 111.028 108.800 0.048 0.000 2.777 67 G HA2 0.101 4.061 3.960 0.000 0.000 0.211 67 G HA3 0.101 4.061 3.960 0.000 0.000 0.211 67 G C 0.443 175.375 174.900 0.054 0.000 1.149 67 G CA -0.206 44.922 45.100 0.047 0.000 0.785 67 G HN 0.721 nan 8.290 nan 0.000 0.536 68 R N -0.450 120.090 120.500 0.067 0.000 2.698 68 R HA 0.435 4.775 4.340 0.000 0.000 0.275 68 R C -3.149 173.212 176.300 0.101 0.000 1.001 68 R CA -1.975 54.167 56.100 0.070 0.000 0.896 68 R CB 1.645 31.979 30.300 0.056 0.000 1.218 68 R HN -0.187 nan 8.270 nan 0.000 0.462 69 P HA 0.058 nan 4.420 nan 0.000 0.244 69 P C -0.735 176.644 177.300 0.133 0.000 1.769 69 P CA 0.070 63.241 63.100 0.118 0.000 1.102 69 P CB -0.342 31.410 31.700 0.086 0.000 1.937 70 H N 2.374 121.477 119.070 0.055 0.000 2.794 70 H HA 0.346 4.902 4.556 -0.000 0.000 0.256 70 H C 1.130 176.490 175.328 0.054 0.000 1.637 70 H CA 0.278 56.353 56.048 0.044 0.000 1.222 70 H CB -0.630 29.149 29.762 0.029 0.000 1.545 70 H HN 0.606 nan 8.280 nan 0.000 0.518 71 G N 0.929 109.864 108.800 0.224 0.000 2.760 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 71 G C -1.119 173.919 174.900 0.230 0.000 1.359 71 G CA -0.228 44.988 45.100 0.194 0.000 0.861 71 G HN 0.392 nan 8.290 nan 0.000 0.541 72 F N 0.077 120.067 119.950 0.067 0.000 2.915 72 F HA 0.535 5.062 4.527 -0.000 0.000 0.350 72 F C 0.133 175.971 175.800 0.064 0.000 1.248 72 F CA -1.002 57.034 58.000 0.060 0.000 1.084 72 F CB 0.985 40.013 39.000 0.047 0.000 1.391 72 F HN 0.504 nan 8.300 nan 0.000 0.548 73 L N 7.536 128.714 121.223 -0.074 0.000 2.505 73 L HA 0.237 4.577 4.340 0.000 0.000 0.279 73 L C 1.337 178.235 176.870 0.047 0.000 1.211 73 L CA 0.023 54.885 54.840 0.036 0.000 1.059 73 L CB -0.140 41.983 42.059 0.106 0.000 1.340 73 L HN 0.649 nan 8.230 nan 0.000 0.447 74 R N 1.196 121.839 120.500 0.240 0.000 2.397 74 R HA -0.168 4.172 4.340 0.000 0.000 0.213 74 R C 1.882 178.223 176.300 0.069 0.000 1.102 74 R CA 0.741 57.013 56.100 0.286 0.000 1.040 74 R CB -0.064 30.358 30.300 0.203 0.000 0.844 74 R HN 0.502 nan 8.270 nan 0.000 0.478 75 K N -0.200 120.147 120.400 -0.089 0.000 2.262 75 K HA 0.011 4.331 4.320 0.000 0.000 0.200 75 K C 0.723 177.082 176.600 -0.402 0.000 1.049 75 K CA 0.831 56.913 56.287 -0.343 0.000 0.979 75 K CB 0.373 32.491 32.500 -0.637 0.000 0.773 75 K HN 0.104 nan 8.250 nan 0.000 0.474 76 F N -1.383 118.553 119.950 -0.023 0.000 2.778 76 F HA 0.281 4.808 4.527 -0.000 0.000 0.314 76 F C 1.029 176.761 175.800 -0.115 0.000 1.073 76 F CA 0.062 58.028 58.000 -0.058 0.000 1.218 76 F CB 1.607 40.568 39.000 -0.064 0.000 1.037 76 F HN 0.129 nan 8.300 nan 0.000 0.594 77 G N 1.876 110.626 108.800 -0.083 0.000 2.142 77 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 77 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 77 G C -0.504 174.154 174.900 -0.402 0.000 1.015 77 G CA 0.162 45.118 45.100 -0.239 0.000 0.716 77 G HN 0.406 nan 8.290 nan 0.000 0.508 78 L N -2.924 118.007 121.223 -0.488 0.000 2.540 78 L HA 0.934 5.274 4.340 0.000 0.000 0.256 78 L C 0.301 176.991 176.870 -0.300 0.000 1.001 78 L CA -0.672 53.964 54.840 -0.340 0.000 0.843 78 L CB 0.982 42.946 42.059 -0.158 0.000 1.436 78 L HN 0.786 nan 8.230 nan 0.000 0.410 79 S N -0.224 115.371 115.700 -0.176 0.000 2.572 79 S HA 0.254 4.723 4.470 0.000 0.000 0.279 79 S C 0.818 175.369 174.600 -0.082 0.000 1.341 79 S CA 0.047 58.199 58.200 -0.081 0.000 1.043 79 S CB 0.721 63.901 63.200 -0.033 0.000 0.887 79 S HN 0.937 nan 8.310 nan 0.000 0.516 80 R N 1.053 121.523 120.500 -0.050 0.000 2.377 80 R HA 0.044 4.384 4.340 0.000 0.000 0.207 80 R C 1.245 177.462 176.300 -0.138 0.000 1.075 80 R CA 1.374 57.442 56.100 -0.053 0.000 1.035 80 R CB -0.696 29.621 30.300 0.029 0.000 0.857 80 R HN 0.916 nan 8.270 nan 0.000 0.475 81 I N -4.776 115.668 120.570 -0.209 0.000 4.288 81 I HA 0.262 4.432 4.170 0.000 0.000 0.331 81 I C 1.460 177.497 176.117 -0.133 0.000 1.322 81 I CA -0.325 60.841 61.300 -0.223 0.000 1.149 81 I CB 0.263 38.045 38.000 -0.363 0.000 1.112 81 I HN -0.169 nan 8.210 nan 0.000 0.403 82 K N 1.897 122.228 120.400 -0.115 0.000 2.228 82 K HA 0.121 4.441 4.320 0.000 0.000 0.202 82 K C 1.895 178.438 176.600 -0.095 0.000 1.051 82 K CA 0.987 57.217 56.287 -0.095 0.000 0.960 82 K CB -0.262 32.183 32.500 -0.092 0.000 0.743 82 K HN 0.194 nan 8.250 nan 0.000 0.458 83 V N 1.251 121.102 119.914 -0.106 0.000 2.313 83 V HA -0.374 3.746 4.120 0.000 0.000 0.253 83 V C 2.313 178.333 176.094 -0.123 0.000 1.070 83 V CA 2.227 64.447 62.300 -0.134 0.000 1.057 83 V CB -0.613 31.131 31.823 -0.130 0.000 0.653 83 V HN 0.358 nan 8.190 nan 0.000 0.450 84 R N 1.325 121.772 120.500 -0.089 0.000 2.159 84 R HA -0.278 4.062 4.340 0.000 0.000 0.249 84 R C 2.268 178.521 176.300 -0.078 0.000 1.136 84 R CA 2.606 58.661 56.100 -0.074 0.000 0.951 84 R CB -0.830 29.438 30.300 -0.054 0.000 0.876 84 R HN 0.831 nan 8.270 nan 0.000 0.440 85 E N -0.867 119.288 120.200 -0.075 0.000 2.268 85 E HA -0.098 4.252 4.350 0.000 0.000 0.195 85 E C 1.756 178.310 176.600 -0.077 0.000 0.995 85 E CA 0.982 57.342 56.400 -0.066 0.000 0.836 85 E CB -0.270 29.397 29.700 -0.056 0.000 0.763 85 E HN 0.406 nan 8.360 nan 0.000 0.491 86 A N 2.184 124.942 122.820 -0.104 0.000 1.883 86 A HA -0.088 4.232 4.320 0.000 0.000 0.217 86 A C 2.577 180.103 177.584 -0.097 0.000 1.186 86 A CA 1.881 53.849 52.037 -0.115 0.000 0.624 86 A CB -0.985 17.905 19.000 -0.182 0.000 0.822 86 A HN 0.452 nan 8.150 nan 0.000 0.444 87 A N -1.329 121.430 122.820 -0.100 0.000 2.204 87 A HA -0.094 4.226 4.320 0.000 0.000 0.220 87 A C 1.877 179.423 177.584 -0.063 0.000 1.165 87 A CA 1.831 53.818 52.037 -0.083 0.000 0.671 87 A CB -0.520 18.427 19.000 -0.088 0.000 0.792 87 A HN 0.556 nan 8.150 nan 0.000 0.473 88 M N -1.833 117.732 119.600 -0.057 0.000 2.347 88 M HA 0.164 4.644 4.480 0.000 0.000 0.324 88 M C 1.184 177.461 176.300 -0.037 0.000 1.028 88 M CA 0.153 55.426 55.300 -0.045 0.000 0.988 88 M CB 0.704 33.278 32.600 -0.043 0.000 1.528 88 M HN 0.608 nan 8.290 nan 0.000 0.550 89 R N -1.671 118.806 120.500 -0.039 0.000 2.467 89 R HA 0.329 4.669 4.340 0.000 0.000 0.253 89 R C 0.753 177.037 176.300 -0.028 0.000 0.910 89 R CA 0.849 56.930 56.100 -0.030 0.000 1.167 89 R CB 0.534 30.818 30.300 -0.027 0.000 1.748 89 R HN 0.201 nan 8.270 nan 0.000 0.465 90 G N 1.080 109.859 108.800 -0.034 0.000 2.370 90 G HA2 -0.157 3.803 3.960 0.000 0.000 0.174 90 G HA3 -0.157 3.803 3.960 0.000 0.000 0.174 90 G C 0.656 175.540 174.900 -0.026 0.000 1.002 90 G CA 0.001 45.085 45.100 -0.027 0.000 0.730 90 G HN 0.118 nan 8.290 nan 0.000 0.497 91 E N -0.055 120.122 120.200 -0.039 0.000 2.274 91 E HA 0.119 4.469 4.350 0.000 0.000 0.194 91 E C 0.825 177.405 176.600 -0.034 0.000 0.996 91 E CA 0.639 57.020 56.400 -0.033 0.000 0.840 91 E CB 0.471 30.144 29.700 -0.045 0.000 0.772 91 E HN 0.575 nan 8.360 nan 0.000 0.491 92 I N 2.795 123.315 120.570 -0.084 0.000 2.495 92 I HA 0.089 4.259 4.170 0.000 0.000 0.277 92 I C -1.664 174.425 176.117 -0.047 0.000 1.045 92 I CA -1.546 59.691 61.300 -0.107 0.000 1.135 92 I CB 1.978 39.772 38.000 -0.343 0.000 1.241 92 I HN -0.186 nan 8.210 nan 0.000 0.469 93 P HA -0.044 nan 4.420 nan 0.000 0.223 93 P C 1.300 178.600 177.300 0.000 0.000 1.151 93 P CA 0.801 63.903 63.100 0.004 0.000 0.787 93 P CB 0.316 32.029 31.700 0.022 0.000 0.788 94 G N -0.189 108.621 108.800 0.017 0.000 3.026 94 G HA2 0.027 3.987 3.960 0.000 0.000 0.208 94 G HA3 0.027 3.987 3.960 0.000 0.000 0.208 94 G C 0.401 175.289 174.900 -0.020 0.000 1.169 94 G CA -0.124 44.985 45.100 0.015 0.000 0.788 94 G HN 0.234 nan 8.290 nan 0.000 0.533 95 L N 1.083 122.273 121.223 -0.055 0.000 2.512 95 L HA 0.464 4.804 4.340 0.000 0.000 0.247 95 L C 0.735 177.548 176.870 -0.096 0.000 1.204 95 L CA -0.599 54.188 54.840 -0.089 0.000 1.153 95 L CB -0.211 41.772 42.059 -0.126 0.000 1.415 95 L HN -0.072 nan 8.230 nan 0.000 0.406 96 K N 0.853 121.198 120.400 -0.092 0.000 2.386 96 K HA 0.126 4.446 4.320 0.000 0.000 0.249 96 K C 0.028 176.544 176.600 -0.140 0.000 1.055 96 K CA -0.758 55.471 56.287 -0.096 0.000 0.930 96 K CB 0.468 32.921 32.500 -0.078 0.000 1.230 96 K HN 0.226 nan 8.250 nan 0.000 0.507 97 K N 1.322 121.639 120.400 -0.138 0.000 2.365 97 K HA -0.086 4.234 4.320 0.000 0.000 0.268 97 K C -0.920 175.527 176.600 -0.256 0.000 1.173 97 K CA 0.579 56.760 56.287 -0.176 0.000 1.204 97 K CB -0.793 31.632 32.500 -0.126 0.000 0.832 97 K HN 0.547 nan 8.250 nan 0.000 0.481 98 A N 3.873 126.439 122.820 -0.423 0.000 2.583 98 A HA 0.021 4.341 4.320 0.000 0.000 0.231 98 A C 1.238 178.516 177.584 -0.509 0.000 1.065 98 A CA 0.657 52.271 52.037 -0.704 0.000 0.760 98 A CB -0.104 18.068 19.000 -1.381 0.000 1.001 98 A HN 1.017 nan 8.150 nan 0.000 0.509 99 S N 0.017 115.511 115.700 -0.342 0.000 2.561 99 S HA 0.053 4.523 4.470 0.000 0.000 0.225 99 S C 0.437 175.066 174.600 0.049 0.000 0.977 99 S CA 0.629 58.790 58.200 -0.066 0.000 0.926 99 S CB -0.534 62.703 63.200 0.062 0.000 0.769 99 S HN 0.991 nan 8.310 nan 0.000 0.533 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.001 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535