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 1tk8_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.543 176.600 -0.095 0.000 0.988 3 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 3 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 4 I N 3.052 123.533 120.570 -0.149 0.000 2.474 4 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 4 I C 0.230 176.090 176.117 -0.429 0.000 1.048 4 I CA -0.584 60.557 61.300 -0.265 0.000 1.383 4 I CB 0.829 38.649 38.000 -0.301 0.000 1.412 4 I HN -0.030 nan 8.210 nan 0.000 0.531 5 I N 5.757 126.118 120.570 -0.349 0.000 2.325 5 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 5 I C -0.094 175.808 176.117 -0.357 0.000 1.019 5 I CA -0.471 60.649 61.300 -0.300 0.000 1.302 5 I CB 0.288 38.182 38.000 -0.176 0.000 1.401 5 I HN 0.437 nan 8.210 nan 0.000 0.485 6 H N 7.643 126.709 119.070 -0.007 0.000 2.741 6 H HA 0.368 4.924 4.556 0.000 0.000 0.282 6 H C -0.042 175.301 175.328 0.025 0.000 1.122 6 H CA -0.376 55.689 56.048 0.028 0.000 1.293 6 H CB 0.559 30.347 29.762 0.044 0.000 1.415 6 H HN 0.404 nan 8.280 nan 0.000 0.472 7 L N 2.402 123.685 121.223 0.100 0.000 2.475 7 L HA 0.300 4.640 4.340 -0.000 0.000 0.253 7 L C 1.144 178.080 176.870 0.111 0.000 1.198 7 L CA -0.262 54.627 54.840 0.081 0.000 0.814 7 L CB 0.715 42.820 42.059 0.078 0.000 1.134 7 L HN 0.584 nan 8.230 nan 0.000 0.478 8 T N -4.698 109.924 114.554 0.113 0.000 2.864 8 T HA 0.236 4.586 4.350 -0.000 0.000 0.299 8 T C 0.231 175.005 174.700 0.124 0.000 1.166 8 T CA -0.817 61.339 62.100 0.094 0.000 1.007 8 T CB 1.780 70.689 68.868 0.069 0.000 1.219 8 T HN 0.453 nan 8.240 nan 0.000 0.506 9 D N 0.720 121.171 120.400 0.084 0.000 2.104 9 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 9 D C 1.391 177.754 176.300 0.105 0.000 0.994 9 D CA 1.468 55.514 54.000 0.076 0.000 0.830 9 D CB -0.068 40.753 40.800 0.035 0.000 0.959 9 D HN 0.625 nan 8.370 nan 0.000 0.452 10 D N -0.314 120.134 120.400 0.080 0.000 2.264 10 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 10 D C 1.929 178.279 176.300 0.082 0.000 0.966 10 D CA 0.796 54.840 54.000 0.072 0.000 0.864 10 D CB -0.035 40.794 40.800 0.048 0.000 0.933 10 D HN 0.237 nan 8.370 nan 0.000 0.499 11 S N -0.891 114.865 115.700 0.092 0.000 2.524 11 S HA 0.016 4.486 4.470 -0.000 0.000 0.215 11 S C 1.655 176.295 174.600 0.066 0.000 0.986 11 S CA -0.559 57.678 58.200 0.062 0.000 0.911 11 S CB -0.339 62.881 63.200 0.034 0.000 0.805 11 S HN 0.088 nan 8.310 nan 0.000 0.501 12 F N 3.313 123.247 119.950 -0.026 0.000 2.126 12 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 12 F C 2.129 177.891 175.800 -0.064 0.000 1.096 12 F CA 1.954 59.920 58.000 -0.056 0.000 1.255 12 F CB -0.349 38.637 39.000 -0.022 0.000 0.997 12 F HN 0.252 nan 8.300 nan 0.000 0.479 13 D N -0.460 120.068 120.400 0.213 0.000 2.092 13 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 13 D C 2.265 178.555 176.300 -0.018 0.000 0.994 13 D CA 2.394 56.468 54.000 0.124 0.000 0.828 13 D CB -0.323 40.554 40.800 0.128 0.000 0.963 13 D HN 0.439 nan 8.370 nan 0.000 0.450 14 T N -2.023 112.516 114.554 -0.025 0.000 3.014 14 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 14 T C 1.474 176.110 174.700 -0.106 0.000 1.078 14 T CA 0.870 62.941 62.100 -0.049 0.000 1.135 14 T CB 0.014 68.868 68.868 -0.023 0.000 0.895 14 T HN -0.083 nan 8.240 nan 0.000 0.480 15 D N 0.546 120.852 120.400 -0.158 0.000 2.194 15 D HA 0.072 4.712 4.640 -0.000 0.000 0.204 15 D C 2.008 178.116 176.300 -0.321 0.000 0.964 15 D CA 0.732 54.607 54.000 -0.208 0.000 0.846 15 D CB 0.411 41.088 40.800 -0.206 0.000 0.962 15 D HN 0.387 nan 8.370 nan 0.000 0.490 16 V N 0.291 119.904 119.914 -0.501 0.000 2.870 16 V HA 0.032 4.152 4.120 -0.000 0.000 0.232 16 V C 2.344 178.187 176.094 -0.418 0.000 1.161 16 V CA 0.121 62.025 62.300 -0.660 0.000 1.204 16 V CB -0.142 30.815 31.823 -1.443 0.000 1.003 16 V HN 0.037 nan 8.190 nan 0.000 0.499 17 L N 0.177 121.200 121.223 -0.333 0.000 2.450 17 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 17 L C 1.603 178.461 176.870 -0.019 0.000 1.149 17 L CA 1.518 56.316 54.840 -0.070 0.000 0.816 17 L CB -0.414 41.682 42.059 0.061 0.000 0.932 17 L HN 0.374 nan 8.230 nan 0.000 0.449 18 K N -1.184 119.179 120.400 -0.061 0.000 2.501 18 K HA 0.273 4.593 4.320 -0.000 0.000 0.204 18 K C 1.665 178.239 176.600 -0.043 0.000 1.067 18 K CA 0.324 56.594 56.287 -0.029 0.000 1.060 18 K CB 0.779 33.267 32.500 -0.020 0.000 0.873 18 K HN 0.038 nan 8.250 nan 0.000 0.540 19 A N 1.618 124.394 122.820 -0.073 0.000 1.978 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 19 A C 0.092 177.655 177.584 -0.036 0.000 1.170 19 A CA 1.457 53.452 52.037 -0.070 0.000 0.636 19 A CB -0.397 18.541 19.000 -0.102 0.000 0.810 19 A HN 0.466 nan 8.150 nan 0.000 0.448 20 D N -1.787 118.603 120.400 -0.017 0.000 2.828 20 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 20 D C 0.162 176.458 176.300 -0.007 0.000 1.142 20 D CA 1.656 55.654 54.000 -0.004 0.000 0.755 20 D CB -1.283 39.513 40.800 -0.006 0.000 1.014 20 D HN 1.103 nan 8.370 nan 0.000 0.420 21 G N -1.432 107.367 108.800 -0.002 0.000 2.322 21 G HA2 0.651 4.611 3.960 -0.000 0.000 0.295 21 G HA3 0.651 4.611 3.960 -0.000 0.000 0.295 21 G C -1.404 173.500 174.900 0.007 0.000 1.369 21 G CA -0.172 44.927 45.100 -0.002 0.000 0.821 21 G HN 0.651 nan 8.290 nan 0.000 0.536 22 A N 0.165 122.990 122.820 0.008 0.000 2.309 22 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 22 A C -0.213 177.379 177.584 0.012 0.000 1.206 22 A CA -0.266 51.781 52.037 0.018 0.000 0.850 22 A CB 0.068 19.074 19.000 0.010 0.000 1.118 22 A HN 0.690 nan 8.150 nan 0.000 0.523 23 I N 3.538 124.129 120.570 0.036 0.000 2.418 23 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 23 I C -0.690 175.471 176.117 0.073 0.000 1.008 23 I CA -0.653 60.652 61.300 0.008 0.000 1.104 23 I CB 1.306 39.263 38.000 -0.071 0.000 1.264 23 I HN 0.576 nan 8.210 nan 0.000 0.438 24 L N 8.332 129.573 121.223 0.030 0.000 2.262 24 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 24 L C -0.562 176.329 176.870 0.035 0.000 1.035 24 L CA -0.166 54.715 54.840 0.068 0.000 0.820 24 L CB 1.187 43.261 42.059 0.026 0.000 1.204 24 L HN 0.310 nan 8.230 nan 0.000 0.424 25 V N 4.121 124.097 119.914 0.104 0.000 2.472 25 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 25 V C -0.535 175.551 176.094 -0.012 0.000 1.037 25 V CA -0.586 61.702 62.300 -0.019 0.000 0.908 25 V CB 1.648 33.444 31.823 -0.044 0.000 0.985 25 V HN 0.782 nan 8.190 nan 0.000 0.454 26 D N 3.410 123.756 120.400 -0.091 0.000 2.425 26 D HA 0.411 5.051 4.640 -0.000 0.000 0.240 26 D C -1.008 175.318 176.300 0.043 0.000 1.080 26 D CA -0.347 53.668 54.000 0.024 0.000 0.836 26 D CB 0.820 41.623 40.800 0.006 0.000 1.125 26 D HN 0.233 nan 8.370 nan 0.000 0.525 27 F N 5.052 125.115 119.950 0.189 0.000 2.404 27 F HA 0.425 4.952 4.527 -0.000 0.000 0.358 27 F C 0.204 176.116 175.800 0.187 0.000 1.120 27 F CA -0.588 57.510 58.000 0.164 0.000 1.144 27 F CB 0.525 39.574 39.000 0.081 0.000 1.133 27 F HN 0.320 nan 8.300 nan 0.000 0.495 28 W N 2.012 123.334 121.300 0.037 0.000 3.205 28 W HA 0.922 5.582 4.660 -0.000 0.000 0.336 28 W C -1.819 174.579 176.519 -0.203 0.000 1.171 28 W CA -2.060 55.232 57.345 -0.089 0.000 1.035 28 W CB 1.294 30.696 29.460 -0.096 0.000 1.500 28 W HN 0.620 nan 8.180 nan 0.000 0.602 29 A N 0.423 123.030 122.820 -0.355 0.000 2.574 29 A HA 0.426 4.746 4.320 -0.000 0.000 0.297 29 A C 0.103 177.385 177.584 -0.503 0.000 1.062 29 A CA -0.272 51.245 52.037 -0.866 0.000 0.686 29 A CB 1.952 19.992 19.000 -1.600 0.000 1.285 29 A HN 0.688 nan 8.150 nan 0.000 0.403 30 E N 0.996 120.945 120.200 -0.418 0.000 2.268 30 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 30 E C 1.070 177.687 176.600 0.029 0.000 0.995 30 E CA 2.094 58.509 56.400 0.024 0.000 0.836 30 E CB 0.016 29.776 29.700 0.100 0.000 0.763 30 E HN 0.748 nan 8.360 nan 0.000 0.491 31 W N -1.099 120.249 121.300 0.080 0.000 3.388 31 W HA 0.332 4.992 4.660 0.000 0.000 0.324 31 W C -0.182 176.378 176.519 0.067 0.000 1.250 31 W CA -0.759 56.622 57.345 0.060 0.000 1.809 31 W CB -1.284 28.193 29.460 0.029 0.000 1.083 31 W HN 0.026 nan 8.180 nan 0.000 0.685 32 C N 2.705 121.978 119.300 -0.044 0.000 2.295 32 C HA 0.650 5.110 4.460 -0.000 0.000 0.331 32 C C 2.035 177.055 174.990 0.050 0.000 1.280 32 C CA 0.475 59.498 59.018 0.009 0.000 1.746 32 C CB 0.614 28.245 27.740 -0.182 0.000 2.328 32 C HN 0.496 nan 8.230 nan 0.000 0.521 33 G N 5.730 114.578 108.800 0.079 0.000 2.453 33 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.215 33 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.215 33 G C -0.756 174.162 174.900 0.031 0.000 1.201 33 G CA 1.042 46.176 45.100 0.057 0.000 0.784 33 G HN 0.655 nan 8.290 nan 0.000 0.545 34 P HA -0.035 nan 4.420 nan 0.000 0.218 34 P C 1.860 179.160 177.300 -0.000 0.000 1.148 34 P CA 0.863 63.970 63.100 0.011 0.000 0.822 34 P CB -0.091 31.617 31.700 0.014 0.000 0.784 35 C N -0.482 118.823 119.300 0.008 0.000 2.429 35 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 35 C C 2.586 177.555 174.990 -0.036 0.000 1.262 35 C CA 0.762 59.788 59.018 0.012 0.000 1.733 35 C CB -1.329 26.459 27.740 0.081 0.000 2.010 35 C HN 0.293 nan 8.230 nan 0.000 0.483 36 K N 0.102 120.492 120.400 -0.016 0.000 2.211 36 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 36 K C 1.992 178.562 176.600 -0.051 0.000 1.050 36 K CA 1.171 57.434 56.287 -0.039 0.000 0.945 36 K CB -0.152 32.348 32.500 -0.000 0.000 0.732 36 K HN 0.483 nan 8.250 nan 0.000 0.451 37 M N 0.335 119.915 119.600 -0.034 0.000 2.077 37 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 37 M C 2.252 178.521 176.300 -0.050 0.000 1.070 37 M CA 1.436 56.716 55.300 -0.033 0.000 1.125 37 M CB -0.166 32.423 32.600 -0.019 0.000 1.339 37 M HN 0.148 nan 8.290 nan 0.000 0.409 38 I N 0.200 120.735 120.570 -0.059 0.000 2.830 38 I HA -0.176 3.994 4.170 -0.000 0.000 0.263 38 I C 2.336 178.390 176.117 -0.106 0.000 1.230 38 I CA 0.447 61.704 61.300 -0.071 0.000 1.480 38 I CB -0.080 37.882 38.000 -0.063 0.000 1.095 38 I HN 0.226 nan 8.210 nan 0.000 0.455 39 A N 2.019 124.752 122.820 -0.145 0.000 1.859 39 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 39 A C -0.071 177.427 177.584 -0.143 0.000 1.198 39 A CA 1.955 53.870 52.037 -0.204 0.000 0.629 39 A CB -2.111 16.729 19.000 -0.267 0.000 0.830 39 A HN 0.311 nan 8.150 nan 0.000 0.446 40 P HA -0.165 nan 4.420 nan 0.000 0.216 40 P C 1.214 178.477 177.300 -0.062 0.000 1.150 40 P CA 1.145 64.201 63.100 -0.073 0.000 0.843 40 P CB -0.140 31.528 31.700 -0.054 0.000 0.787 41 I N -1.681 118.852 120.570 -0.061 0.000 2.394 41 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 41 I C 2.210 178.291 176.117 -0.059 0.000 1.136 41 I CA 1.347 62.617 61.300 -0.049 0.000 1.425 41 I CB -1.645 36.327 38.000 -0.047 0.000 1.079 41 I HN 0.030 nan 8.210 nan 0.000 0.425 42 L N 0.180 121.353 121.223 -0.083 0.000 2.156 42 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 42 L C 2.215 179.038 176.870 -0.079 0.000 1.095 42 L CA 0.857 55.641 54.840 -0.093 0.000 0.770 42 L CB -0.478 41.507 42.059 -0.124 0.000 0.914 42 L HN 0.195 nan 8.230 nan 0.000 0.439 43 D N 0.375 120.731 120.400 -0.073 0.000 2.084 43 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 43 D C 2.015 178.299 176.300 -0.027 0.000 0.990 43 D CA 1.304 55.272 54.000 -0.053 0.000 0.826 43 D CB -0.063 40.708 40.800 -0.048 0.000 0.971 43 D HN 0.411 nan 8.370 nan 0.000 0.453 44 E N 0.454 120.643 120.200 -0.018 0.000 2.051 44 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 44 E C 2.304 178.926 176.600 0.036 0.000 0.991 44 E CA 0.444 56.849 56.400 0.008 0.000 0.799 44 E CB 0.045 29.751 29.700 0.010 0.000 0.748 44 E HN 0.217 nan 8.360 nan 0.000 0.449 45 I N 1.426 122.004 120.570 0.014 0.000 2.163 45 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 45 I C 2.608 178.763 176.117 0.063 0.000 1.085 45 I CA 1.277 62.589 61.300 0.020 0.000 1.347 45 I CB -1.446 36.481 38.000 -0.121 0.000 1.044 45 I HN 0.046 nan 8.210 nan 0.000 0.408 46 A N 0.836 123.658 122.820 0.005 0.000 1.903 46 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 46 A C 1.935 179.548 177.584 0.049 0.000 1.191 46 A CA 2.535 54.577 52.037 0.008 0.000 0.638 46 A CB -0.886 18.094 19.000 -0.034 0.000 0.823 46 A HN 0.430 nan 8.150 nan 0.000 0.451 47 D N -0.588 119.840 120.400 0.046 0.000 2.083 47 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 47 D C 1.912 178.251 176.300 0.066 0.000 0.980 47 D CA 1.456 55.480 54.000 0.041 0.000 0.851 47 D CB -0.541 40.274 40.800 0.025 0.000 0.997 47 D HN 0.601 nan 8.370 nan 0.000 0.449 48 E N -0.673 119.584 120.200 0.095 0.000 2.197 48 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 48 E C 1.038 177.627 176.600 -0.020 0.000 1.029 48 E CA 1.148 57.586 56.400 0.063 0.000 0.828 48 E CB -0.174 29.615 29.700 0.147 0.000 0.737 48 E HN 0.439 nan 8.360 nan 0.000 0.464 49 Y N 0.225 120.513 120.300 -0.020 0.000 2.571 49 Y HA 0.151 4.701 4.550 -0.000 0.000 0.275 49 Y C 0.522 176.407 175.900 -0.026 0.000 1.179 49 Y CA -0.259 57.828 58.100 -0.022 0.000 1.242 49 Y CB 0.096 38.543 38.460 -0.022 0.000 1.126 49 Y HN -0.046 nan 8.280 nan 0.000 0.524 50 Q N 0.371 120.215 119.800 0.073 0.000 2.255 50 Q HA 0.345 4.685 4.340 -0.000 0.000 0.280 50 Q C 1.062 177.065 176.000 0.005 0.000 1.068 50 Q CA 1.299 57.121 55.803 0.031 0.000 0.911 50 Q CB 0.194 28.939 28.738 0.011 0.000 1.157 50 Q HN 0.694 nan 8.270 nan 0.000 0.380 51 G N 3.853 112.657 108.800 0.007 0.000 2.561 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.203 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.203 51 G C 0.532 175.432 174.900 0.000 0.000 1.101 51 G CA 0.207 45.303 45.100 -0.006 0.000 0.711 51 G HN 0.664 nan 8.290 nan 0.000 0.511 52 K N -0.282 120.126 120.400 0.014 0.000 2.374 52 K HA 0.716 5.036 4.320 -0.000 0.000 0.202 52 K C 0.233 176.867 176.600 0.055 0.000 1.040 52 K CA 0.066 56.368 56.287 0.024 0.000 1.085 52 K CB 1.127 33.634 32.500 0.012 0.000 0.873 52 K HN 0.774 nan 8.250 nan 0.000 0.539 53 L N 0.483 121.749 121.223 0.072 0.000 2.545 53 L HA 0.377 4.717 4.340 -0.000 0.000 0.258 53 L C -1.969 174.919 176.870 0.030 0.000 0.942 53 L CA -0.059 54.818 54.840 0.062 0.000 0.855 53 L CB 2.594 44.716 42.059 0.106 0.000 1.374 53 L HN 0.039 nan 8.230 nan 0.000 0.411 54 T N 3.490 118.040 114.554 -0.006 0.000 2.779 54 T HA 0.639 4.989 4.350 -0.000 0.000 0.280 54 T C -0.832 173.834 174.700 -0.056 0.000 0.987 54 T CA -0.393 61.685 62.100 -0.036 0.000 0.966 54 T CB 1.605 70.439 68.868 -0.057 0.000 0.933 54 T HN 0.374 nan 8.240 nan 0.000 0.442 55 V N 3.032 122.902 119.914 -0.073 0.000 2.370 55 V HA 0.754 4.874 4.120 -0.000 0.000 0.279 55 V C 0.200 176.215 176.094 -0.133 0.000 1.029 55 V CA -0.595 61.650 62.300 -0.092 0.000 0.870 55 V CB 0.951 32.718 31.823 -0.093 0.000 0.984 55 V HN 1.080 nan 8.190 nan 0.000 0.451 56 A N 5.865 128.605 122.820 -0.133 0.000 2.401 56 A HA 0.863 5.183 4.320 -0.000 0.000 0.310 56 A C -0.579 176.929 177.584 -0.127 0.000 1.075 56 A CA -0.859 51.081 52.037 -0.162 0.000 0.746 56 A CB 1.548 20.433 19.000 -0.192 0.000 1.277 56 A HN 0.716 nan 8.150 nan 0.000 0.425 57 K N 0.766 121.118 120.400 -0.080 0.000 2.324 57 K HA 0.618 4.938 4.320 -0.000 0.000 0.253 57 K C -1.929 174.764 176.600 0.155 0.000 0.932 57 K CA -0.728 55.592 56.287 0.056 0.000 0.799 57 K CB 2.441 34.994 32.500 0.088 0.000 1.154 57 K HN 0.461 nan 8.250 nan 0.000 0.425 58 L N 2.899 124.198 121.223 0.127 0.000 2.406 58 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 58 L C -0.858 175.967 176.870 -0.075 0.000 0.982 58 L CA -0.425 54.427 54.840 0.021 0.000 0.843 58 L CB 1.397 43.351 42.059 -0.175 0.000 1.225 58 L HN 0.540 nan 8.230 nan 0.000 0.412 59 N N 5.442 124.002 118.700 -0.232 0.000 2.402 59 N HA 0.076 4.816 4.740 -0.000 0.000 0.252 59 N C 1.383 176.681 175.510 -0.353 0.000 1.118 59 N CA -0.126 52.480 53.050 -0.739 0.000 0.945 59 N CB 0.753 38.770 38.487 -0.783 0.000 1.147 59 N HN 0.853 nan 8.380 nan 0.000 0.495 60 I N 0.039 120.445 120.570 -0.273 0.000 2.800 60 I HA -0.136 4.034 4.170 -0.000 0.000 0.266 60 I C 0.637 176.724 176.117 -0.050 0.000 1.249 60 I CA 1.003 62.263 61.300 -0.067 0.000 1.458 60 I CB 0.044 38.053 38.000 0.014 0.000 1.093 60 I HN 0.244 nan 8.210 nan 0.000 0.466 61 D N 1.231 121.561 120.400 -0.117 0.000 2.197 61 D HA -0.096 4.543 4.640 -0.000 0.000 0.212 61 D C 2.253 178.528 176.300 -0.041 0.000 0.963 61 D CA 1.176 55.162 54.000 -0.023 0.000 0.864 61 D CB -0.056 40.746 40.800 0.005 0.000 1.009 61 D HN 0.510 nan 8.370 nan 0.000 0.479 62 Q N 0.146 119.891 119.800 -0.092 0.000 2.172 62 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 62 Q C -0.031 175.952 176.000 -0.028 0.000 0.964 62 Q CA 0.732 56.503 55.803 -0.054 0.000 0.855 62 Q CB 0.337 29.036 28.738 -0.065 0.000 0.918 62 Q HN 0.125 nan 8.270 nan 0.000 0.444 63 N N 0.502 119.182 118.700 -0.033 0.000 2.682 63 N HA 0.144 4.884 4.740 -0.000 0.000 0.252 63 N C -2.386 173.127 175.510 0.004 0.000 1.081 63 N CA -0.978 52.069 53.050 -0.004 0.000 0.844 63 N CB 1.643 40.136 38.487 0.010 0.000 1.167 63 N HN 0.070 nan 8.380 nan 0.000 0.523 64 P HA 0.099 nan 4.420 nan 0.000 0.251 64 P C 1.085 178.390 177.300 0.008 0.000 1.223 64 P CA 0.316 63.425 63.100 0.014 0.000 0.796 64 P CB 0.516 32.224 31.700 0.013 0.000 1.068 65 G N 0.052 108.852 108.800 0.000 0.000 2.539 65 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 65 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 65 G C 1.272 176.154 174.900 -0.031 0.000 1.141 65 G CA 0.740 45.833 45.100 -0.013 0.000 0.806 65 G HN 0.171 nan 8.290 nan 0.000 0.533 66 T N 1.745 116.277 114.554 -0.037 0.000 2.735 66 T HA 0.131 4.481 4.350 -0.000 0.000 0.256 66 T C 2.876 177.603 174.700 0.045 0.000 1.042 66 T CA 1.200 63.251 62.100 -0.083 0.000 1.147 66 T CB -0.466 68.233 68.868 -0.282 0.000 0.865 66 T HN 0.289 nan 8.240 nan 0.000 0.421 67 A N 2.531 125.409 122.820 0.098 0.000 1.903 67 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 67 A C 0.179 177.722 177.584 -0.068 0.000 1.191 67 A CA 1.752 53.759 52.037 -0.049 0.000 0.638 67 A CB -1.808 17.162 19.000 -0.051 0.000 0.823 67 A HN 0.378 nan 8.150 nan 0.000 0.451 68 P HA -0.182 nan 4.420 nan 0.000 0.216 68 P C 1.010 178.243 177.300 -0.110 0.000 1.150 68 P CA 1.700 64.760 63.100 -0.066 0.000 0.843 68 P CB -0.117 31.553 31.700 -0.050 0.000 0.787 69 K N -2.181 118.120 120.400 -0.166 0.000 2.360 69 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 69 K C 0.871 177.153 176.600 -0.531 0.000 1.046 69 K CA 1.082 57.166 56.287 -0.339 0.000 0.945 69 K CB -0.323 31.917 32.500 -0.434 0.000 0.750 69 K HN 0.310 nan 8.250 nan 0.000 0.464 70 Y N -0.269 119.977 120.300 -0.090 0.000 2.584 70 Y HA 0.224 4.774 4.550 -0.000 0.000 0.254 70 Y C 1.055 176.878 175.900 -0.128 0.000 1.177 70 Y CA -0.275 57.768 58.100 -0.095 0.000 1.216 70 Y CB 0.836 39.218 38.460 -0.129 0.000 1.172 70 Y HN 0.106 nan 8.280 nan 0.000 0.529 71 G N 1.284 110.057 108.800 -0.045 0.000 2.305 71 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 71 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 71 G C -0.003 174.863 174.900 -0.057 0.000 1.036 71 G CA -0.143 44.930 45.100 -0.046 0.000 0.887 71 G HN 0.174 nan 8.290 nan 0.000 0.505 72 I N -0.098 120.410 120.570 -0.103 0.000 2.668 72 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 72 I C 1.419 177.502 176.117 -0.056 0.000 1.168 72 I CA 0.511 61.734 61.300 -0.129 0.000 1.424 72 I CB 1.024 38.891 38.000 -0.222 0.000 1.377 72 I HN 0.247 nan 8.210 nan 0.000 0.560 73 R N 3.870 124.350 120.500 -0.034 0.000 2.521 73 R HA 0.301 4.641 4.340 -0.000 0.000 0.289 73 R C 0.142 176.450 176.300 0.014 0.000 0.936 73 R CA 0.102 56.199 56.100 -0.006 0.000 1.089 73 R CB 1.203 31.499 30.300 -0.008 0.000 1.348 73 R HN 0.793 nan 8.270 nan 0.000 0.536 74 G N 1.017 109.822 108.800 0.009 0.000 2.718 74 G HA2 0.537 4.497 3.960 -0.000 0.000 0.295 74 G HA3 0.537 4.497 3.960 -0.000 0.000 0.295 74 G C -1.058 173.860 174.900 0.029 0.000 1.421 74 G CA -0.625 44.492 45.100 0.028 0.000 0.902 74 G HN 0.109 nan 8.290 nan 0.000 0.501 75 I N -0.966 119.628 120.570 0.040 0.000 2.730 75 I HA 0.730 4.900 4.170 -0.000 0.000 0.298 75 I C -2.608 173.527 176.117 0.030 0.000 1.089 75 I CA -2.894 58.429 61.300 0.038 0.000 1.041 75 I CB 2.901 40.898 38.000 -0.005 0.000 1.235 75 I HN 0.267 nan 8.210 nan 0.000 0.423 76 P HA 0.206 nan 4.420 nan 0.000 0.280 76 P C -0.623 176.727 177.300 0.084 0.000 1.244 76 P CA 0.057 63.208 63.100 0.085 0.000 0.784 76 P CB 1.318 33.060 31.700 0.069 0.000 0.913 77 T N 3.799 118.448 114.554 0.158 0.000 2.794 77 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 77 T C 0.077 174.916 174.700 0.231 0.000 0.987 77 T CA -0.402 61.784 62.100 0.145 0.000 0.993 77 T CB 0.350 69.276 68.868 0.097 0.000 0.939 77 T HN 0.221 nan 8.240 nan 0.000 0.449 78 L N 4.473 125.764 121.223 0.113 0.000 2.277 78 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 78 L C -0.959 176.003 176.870 0.153 0.000 1.028 78 L CA -0.898 54.013 54.840 0.119 0.000 0.835 78 L CB 0.807 42.862 42.059 -0.006 0.000 1.215 78 L HN 0.281 nan 8.230 nan 0.000 0.425 79 L N 4.532 125.912 121.223 0.261 0.000 2.280 79 L HA 0.426 4.766 4.340 -0.000 0.000 0.287 79 L C -0.275 176.714 176.870 0.199 0.000 1.023 79 L CA -0.027 54.926 54.840 0.188 0.000 0.819 79 L CB 1.639 43.871 42.059 0.288 0.000 1.212 79 L HN 0.479 nan 8.230 nan 0.000 0.420 80 L N 4.524 125.807 121.223 0.100 0.000 2.255 80 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 80 L C -1.014 175.852 176.870 -0.006 0.000 1.046 80 L CA -0.263 54.641 54.840 0.107 0.000 0.816 80 L CB 0.226 42.327 42.059 0.070 0.000 1.197 80 L HN 0.347 nan 8.230 nan 0.000 0.427 81 F N 4.446 124.400 119.950 0.007 0.000 2.397 81 F HA 0.540 5.067 4.527 -0.000 0.000 0.331 81 F C 0.070 175.863 175.800 -0.013 0.000 1.090 81 F CA -0.494 57.506 58.000 0.001 0.000 1.065 81 F CB 1.462 40.446 39.000 -0.027 0.000 1.184 81 F HN 0.283 nan 8.300 nan 0.000 0.499 82 K N 1.950 122.461 120.400 0.185 0.000 2.656 82 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 82 K C -1.221 175.441 176.600 0.102 0.000 1.002 82 K CA -0.784 55.563 56.287 0.101 0.000 0.880 82 K CB 0.458 32.985 32.500 0.044 0.000 1.232 82 K HN 0.529 nan 8.250 nan 0.000 0.456 83 N N 3.252 122.005 118.700 0.088 0.000 2.726 83 N HA -0.172 4.568 4.740 -0.000 0.000 0.253 83 N C 0.463 176.043 175.510 0.117 0.000 1.059 83 N CA 1.554 54.651 53.050 0.077 0.000 0.701 83 N CB -1.017 37.503 38.487 0.055 0.000 0.899 83 N HN 1.023 nan 8.380 nan 0.000 0.548 84 G N -1.071 107.823 108.800 0.156 0.000 2.180 84 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 84 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 84 G C -0.163 174.939 174.900 0.337 0.000 0.989 84 G CA 1.070 46.302 45.100 0.220 0.000 0.692 84 G HN 0.630 nan 8.290 nan 0.000 0.526 85 E N -1.425 118.968 120.200 0.322 0.000 2.383 85 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 85 E C -0.330 176.259 176.600 -0.019 0.000 0.918 85 E CA -1.145 55.385 56.400 0.217 0.000 0.764 85 E CB 2.442 32.214 29.700 0.120 0.000 1.252 85 E HN 0.072 nan 8.360 nan 0.000 0.449 86 V N 2.341 122.116 119.914 -0.232 0.000 2.450 86 V HA 0.043 4.163 4.120 -0.000 0.000 0.281 86 V C 0.855 176.833 176.094 -0.193 0.000 1.019 86 V CA 0.774 62.784 62.300 -0.484 0.000 1.062 86 V CB 0.486 32.089 31.823 -0.366 0.000 0.979 86 V HN 0.921 nan 8.190 nan 0.000 0.477 87 A N 4.384 127.106 122.820 -0.163 0.000 1.943 87 A HA 0.698 5.018 4.320 -0.000 0.000 0.213 87 A C 1.051 178.613 177.584 -0.036 0.000 1.181 87 A CA 0.943 52.940 52.037 -0.068 0.000 0.653 87 A CB 0.170 19.138 19.000 -0.053 0.000 0.833 87 A HN 1.229 nan 8.150 nan 0.000 0.451 88 A N -1.414 121.399 122.820 -0.011 0.000 2.589 88 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 88 A C -0.456 177.235 177.584 0.179 0.000 1.062 88 A CA 0.273 52.381 52.037 0.119 0.000 0.686 88 A CB 0.661 19.772 19.000 0.185 0.000 1.282 88 A HN 0.953 nan 8.150 nan 0.000 0.404 89 T N -0.302 114.339 114.554 0.145 0.000 2.912 89 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 89 T C -1.125 173.531 174.700 -0.074 0.000 1.052 89 T CA -0.565 61.563 62.100 0.047 0.000 0.996 89 T CB 1.670 70.539 68.868 0.001 0.000 1.070 89 T HN 0.825 nan 8.240 nan 0.000 0.465 90 K N 2.678 122.958 120.400 -0.199 0.000 2.535 90 K HA 0.658 4.978 4.320 -0.000 0.000 0.250 90 K C -1.661 174.833 176.600 -0.177 0.000 0.948 90 K CA -0.709 55.394 56.287 -0.306 0.000 0.796 90 K CB 2.118 34.180 32.500 -0.731 0.000 1.216 90 K HN 0.604 nan 8.250 nan 0.000 0.432 91 V N 3.288 123.131 119.914 -0.117 0.000 2.370 91 V HA 0.934 5.054 4.120 -0.000 0.000 0.283 91 V C 0.227 176.284 176.094 -0.061 0.000 1.023 91 V CA 0.134 62.397 62.300 -0.063 0.000 0.857 91 V CB 0.814 32.616 31.823 -0.035 0.000 0.985 91 V HN 0.913 nan 8.190 nan 0.000 0.443 92 G N 3.664 112.437 108.800 -0.046 0.000 2.317 92 G HA2 0.431 4.391 3.960 -0.000 0.000 0.445 92 G HA3 0.431 4.391 3.960 -0.000 0.000 0.445 92 G C -0.452 174.423 174.900 -0.043 0.000 1.486 92 G CA -0.367 44.710 45.100 -0.039 0.000 0.991 92 G HN 1.227 nan 8.290 nan 0.000 0.660 93 A N 1.406 124.209 122.820 -0.029 0.000 3.026 93 A HA 0.576 4.896 4.320 -0.000 0.000 0.272 93 A C 1.153 178.715 177.584 -0.037 0.000 1.782 93 A CA -0.023 51.996 52.037 -0.030 0.000 1.451 93 A CB -0.910 18.080 19.000 -0.018 0.000 1.081 93 A HN 0.857 nan 8.150 nan 0.000 0.611 94 L N 1.131 122.322 121.223 -0.053 0.000 2.479 94 L HA 0.139 4.479 4.340 -0.000 0.000 0.270 94 L C 1.289 178.138 176.870 -0.034 0.000 1.236 94 L CA -0.052 54.757 54.840 -0.052 0.000 0.823 94 L CB 0.301 42.314 42.059 -0.077 0.000 1.098 94 L HN 0.710 nan 8.230 nan 0.000 0.500 95 S N -0.134 115.553 115.700 -0.022 0.000 2.713 95 S HA 0.231 4.701 4.470 -0.000 0.000 0.283 95 S C 0.642 175.237 174.600 -0.008 0.000 1.161 95 S CA -0.777 57.415 58.200 -0.013 0.000 0.999 95 S CB 1.910 65.107 63.200 -0.005 0.000 1.039 95 S HN 0.595 nan 8.310 nan 0.000 0.548 96 K N 1.442 121.840 120.400 -0.004 0.000 2.015 96 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 96 K C 2.096 178.708 176.600 0.020 0.000 1.052 96 K CA 2.393 58.683 56.287 0.005 0.000 0.937 96 K CB -1.416 31.091 32.500 0.011 0.000 0.719 96 K HN 0.809 nan 8.250 nan 0.000 0.446 97 G N -0.082 108.733 108.800 0.025 0.000 2.440 97 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 97 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 97 G C 1.400 176.326 174.900 0.043 0.000 1.154 97 G CA 1.007 46.129 45.100 0.037 0.000 0.767 97 G HN 0.534 nan 8.290 nan 0.000 0.552 98 Q N -0.441 119.377 119.800 0.030 0.000 2.124 98 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 98 Q C 2.553 178.593 176.000 0.066 0.000 0.977 98 Q CA 0.628 56.453 55.803 0.036 0.000 0.850 98 Q CB -0.227 28.514 28.738 0.005 0.000 0.901 98 Q HN 0.430 nan 8.270 nan 0.000 0.429 99 L N 0.681 121.930 121.223 0.042 0.000 2.046 99 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 99 L C 2.116 179.034 176.870 0.081 0.000 1.077 99 L CA 1.350 56.230 54.840 0.066 0.000 0.747 99 L CB -0.067 41.987 42.059 -0.009 0.000 0.896 99 L HN 0.176 nan 8.230 nan 0.000 0.432 100 K N -0.234 120.198 120.400 0.055 0.000 2.002 100 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 100 K C 1.904 178.573 176.600 0.116 0.000 1.048 100 K CA 1.770 58.115 56.287 0.098 0.000 0.930 100 K CB -0.128 32.457 32.500 0.141 0.000 0.714 100 K HN 0.352 nan 8.250 nan 0.000 0.438 101 E N 0.086 120.351 120.200 0.109 0.000 2.049 101 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 101 E C 1.921 178.592 176.600 0.119 0.000 1.007 101 E CA 1.457 57.917 56.400 0.101 0.000 0.809 101 E CB -0.254 29.501 29.700 0.093 0.000 0.749 101 E HN 0.223 nan 8.360 nan 0.000 0.450 102 F N 1.641 121.589 119.950 -0.004 0.000 2.069 102 F HA -0.224 4.303 4.527 0.000 0.000 0.298 102 F C 1.967 177.758 175.800 -0.014 0.000 1.113 102 F CA 1.465 59.456 58.000 -0.014 0.000 1.214 102 F CB -0.368 38.614 39.000 -0.029 0.000 0.978 102 F HN -0.083 nan 8.300 nan 0.000 0.474 103 L N -0.025 121.099 121.223 -0.165 0.000 1.976 103 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 103 L C 2.363 179.164 176.870 -0.115 0.000 1.071 103 L CA 1.737 56.417 54.840 -0.267 0.000 0.746 103 L CB -0.987 40.916 42.059 -0.260 0.000 0.890 103 L HN 0.103 nan 8.230 nan 0.000 0.432 104 D N 0.213 120.640 120.400 0.046 0.000 2.158 104 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 104 D C 2.098 178.388 176.300 -0.016 0.000 0.995 104 D CA 1.641 55.681 54.000 0.067 0.000 0.846 104 D CB 0.016 40.870 40.800 0.091 0.000 0.941 104 D HN 0.390 nan 8.370 nan 0.000 0.456 105 A N 0.896 123.682 122.820 -0.056 0.000 1.929 105 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 105 A C 1.879 179.393 177.584 -0.117 0.000 1.176 105 A CA 0.902 52.899 52.037 -0.066 0.000 0.628 105 A CB -0.139 18.838 19.000 -0.038 0.000 0.816 105 A HN 0.135 nan 8.150 nan 0.000 0.444 106 N N -0.946 117.616 118.700 -0.229 0.000 2.336 106 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 106 N C -0.375 175.041 175.510 -0.157 0.000 1.113 106 N CA 0.226 53.133 53.050 -0.238 0.000 0.858 106 N CB 0.362 38.580 38.487 -0.448 0.000 0.970 106 N HN 0.250 nan 8.380 nan 0.000 0.471 107 L N 0.000 121.156 121.223 -0.111 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 107 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502