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 2e66_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIACA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTREA LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 I N 0.178 120.790 120.570 0.069 0.000 3.074 2 I HA 0.866 5.049 4.170 0.021 0.000 0.310 2 I C -1.243 174.917 176.117 0.072 0.000 1.153 2 I CA -1.231 60.091 61.300 0.036 0.000 0.993 2 I CB 2.472 40.467 38.000 -0.009 0.000 1.237 2 I HN 0.922 nan 8.210 nan 0.000 0.443 3 I N 1.622 122.221 120.570 0.049 0.000 2.530 3 I HA 0.794 4.977 4.170 0.021 0.000 0.297 3 I C -1.222 174.952 176.117 0.096 0.000 1.011 3 I CA -1.044 60.311 61.300 0.091 0.000 1.107 3 I CB 2.010 40.056 38.000 0.077 0.000 1.285 3 I HN 0.378 nan 8.210 nan 0.000 0.436 4 V N 5.433 125.448 119.914 0.168 0.000 2.487 4 V HA 0.339 4.472 4.120 0.021 0.000 0.298 4 V C -1.188 175.064 176.094 0.264 0.000 1.028 4 V CA -0.544 61.886 62.300 0.217 0.000 0.860 4 V CB 1.582 33.588 31.823 0.305 0.000 0.991 4 V HN 0.665 nan 8.190 nan 0.000 0.427 5 Y N 3.590 123.950 120.300 0.100 0.000 2.331 5 Y HA 0.723 5.289 4.550 0.028 0.000 0.338 5 Y C 0.097 176.044 175.900 0.078 0.000 0.992 5 Y CA -0.036 58.116 58.100 0.087 0.000 1.121 5 Y CB 1.844 40.336 38.460 0.054 0.000 1.184 5 Y HN 0.698 nan 8.280 nan 0.000 0.469 6 T N 3.645 117.947 114.554 -0.420 0.000 2.843 6 T HA 0.657 5.019 4.350 0.021 0.000 0.302 6 T C -1.060 173.276 174.700 -0.607 0.000 1.232 6 T CA -0.288 61.555 62.100 -0.428 0.000 1.009 6 T CB 1.202 69.933 68.868 -0.229 0.000 1.254 6 T HN 0.791 nan 8.240 nan 0.000 0.504 7 T N 0.439 114.679 114.554 -0.523 0.000 2.916 7 T HA 0.845 5.207 4.350 0.021 0.000 0.292 7 T C -1.272 173.051 174.700 -0.628 0.000 1.055 7 T CA -0.611 61.261 62.100 -0.381 0.000 1.009 7 T CB 1.201 70.021 68.868 -0.080 0.000 1.118 7 T HN 0.388 nan 8.240 nan 0.000 0.497 8 F N 0.979 120.754 119.950 -0.292 0.000 2.603 8 F HA 0.550 5.078 4.527 0.002 0.000 0.317 8 F C -1.644 173.951 175.800 -0.341 0.000 1.066 8 F CA -2.477 55.237 58.000 -0.476 0.000 0.941 8 F CB 2.230 40.932 39.000 -0.497 0.000 1.291 8 F HN 0.347 nan 8.300 nan 0.000 0.472 9 P HA -0.003 nan 4.420 nan 0.000 0.225 9 P C -0.793 176.474 177.300 -0.055 0.000 1.156 9 P CA 1.240 64.350 63.100 0.017 0.000 0.787 9 P CB 0.296 32.058 31.700 0.103 0.000 0.802 10 D N -3.956 116.376 120.400 -0.113 0.000 2.713 10 D HA 0.082 4.735 4.640 0.021 0.000 0.306 10 D C 0.102 176.274 176.300 -0.214 0.000 1.299 10 D CA -0.801 53.123 54.000 -0.127 0.000 0.823 10 D CB -0.478 40.313 40.800 -0.016 0.000 1.353 10 D HN -0.227 nan 8.370 nan 0.000 0.447 11 W N -0.045 121.198 121.300 -0.095 0.000 2.418 11 W HA 0.083 4.756 4.660 0.022 0.000 0.292 11 W C 2.249 178.666 176.519 -0.170 0.000 1.213 11 W CA 1.157 58.424 57.345 -0.130 0.000 1.283 11 W CB 0.034 29.439 29.460 -0.090 0.000 1.119 11 W HN 0.667 nan 8.180 nan 0.000 0.542 12 E N 0.576 120.825 120.200 0.081 0.000 2.051 12 E HA -0.248 4.115 4.350 0.021 0.000 0.192 12 E C 2.296 178.827 176.600 -0.115 0.000 0.991 12 E CA 2.217 58.612 56.400 -0.008 0.000 0.799 12 E CB -0.246 29.451 29.700 -0.004 0.000 0.748 12 E HN 0.193 nan 8.360 nan 0.000 0.449 13 S N 0.374 115.976 115.700 -0.163 0.000 2.368 13 S HA -0.072 4.411 4.470 0.021 0.000 0.224 13 S C 2.214 176.473 174.600 -0.569 0.000 1.029 13 S CA 0.921 58.972 58.200 -0.248 0.000 0.988 13 S CB -0.307 62.795 63.200 -0.164 0.000 0.838 13 S HN 0.388 nan 8.310 nan 0.000 0.462 14 A N 1.991 124.321 122.820 -0.817 0.000 1.877 14 A HA -0.080 4.253 4.320 0.021 0.000 0.216 14 A C 2.192 179.310 177.584 -0.777 0.000 1.186 14 A CA 1.549 52.679 52.037 -1.512 0.000 0.620 14 A CB -0.817 17.537 19.000 -1.076 0.000 0.822 14 A HN 0.651 nan 8.150 nan 0.000 0.443 15 E N -0.566 119.429 120.200 -0.342 0.000 2.077 15 E HA -0.202 4.161 4.350 0.021 0.000 0.193 15 E C 2.114 178.615 176.600 -0.166 0.000 0.989 15 E CA 1.326 57.634 56.400 -0.153 0.000 0.800 15 E CB -0.121 29.569 29.700 -0.016 0.000 0.746 15 E HN 0.648 nan 8.360 nan 0.000 0.452 16 K N 0.862 121.150 120.400 -0.186 0.000 2.026 16 K HA -0.148 4.185 4.320 0.021 0.000 0.208 16 K C 2.084 178.597 176.600 -0.144 0.000 1.048 16 K CA 1.154 57.360 56.287 -0.135 0.000 0.929 16 K CB 0.044 32.473 32.500 -0.118 0.000 0.713 16 K HN -0.041 nan 8.250 nan 0.000 0.439 17 V N 1.381 121.156 119.914 -0.231 0.000 2.261 17 V HA -0.246 3.887 4.120 0.021 0.000 0.246 17 V C 2.413 178.447 176.094 -0.100 0.000 1.047 17 V CA 1.865 64.072 62.300 -0.155 0.000 1.015 17 V CB -0.386 31.344 31.823 -0.155 0.000 0.642 17 V HN 0.420 nan 8.190 nan 0.000 0.446 18 V N -1.344 118.480 119.914 -0.150 0.000 2.407 18 V HA -0.255 3.878 4.120 0.021 0.000 0.248 18 V C 2.238 178.316 176.094 -0.026 0.000 1.055 18 V CA 2.071 64.339 62.300 -0.053 0.000 1.049 18 V CB -0.987 30.806 31.823 -0.049 0.000 0.662 18 V HN 0.481 nan 8.190 nan 0.000 0.455 19 K N 0.378 120.752 120.400 -0.043 0.000 2.148 19 K HA -0.068 4.265 4.320 0.021 0.000 0.204 19 K C 2.294 178.883 176.600 -0.019 0.000 1.050 19 K CA 1.787 58.061 56.287 -0.022 0.000 0.942 19 K CB -0.445 32.039 32.500 -0.027 0.000 0.724 19 K HN 0.584 nan 8.250 nan 0.000 0.446 20 T N 1.907 116.444 114.554 -0.028 0.000 2.777 20 T HA -0.061 4.301 4.350 0.021 0.000 0.266 20 T C 1.823 176.516 174.700 -0.010 0.000 1.040 20 T CA 0.916 63.004 62.100 -0.020 0.000 1.141 20 T CB -0.105 68.748 68.868 -0.024 0.000 0.868 20 T HN 0.104 nan 8.240 nan 0.000 0.444 21 L N 0.292 121.513 121.223 -0.003 0.000 2.093 21 L HA -0.017 4.335 4.340 0.021 0.000 0.208 21 L C 2.450 179.322 176.870 0.002 0.000 1.085 21 L CA 1.027 55.872 54.840 0.008 0.000 0.755 21 L CB -0.593 41.484 42.059 0.029 0.000 0.904 21 L HN 0.243 nan 8.230 nan 0.000 0.435 22 L N -0.314 120.911 121.223 0.003 0.000 2.027 22 L HA -0.209 4.144 4.340 0.021 0.000 0.206 22 L C 2.661 179.524 176.870 -0.013 0.000 1.074 22 L CA 1.391 56.230 54.840 -0.001 0.000 0.745 22 L CB -0.406 41.662 42.059 0.014 0.000 0.898 22 L HN 0.177 nan 8.230 nan 0.000 0.433 23 K N 0.128 120.522 120.400 -0.010 0.000 2.063 23 K HA -0.192 4.141 4.320 0.021 0.000 0.208 23 K C 1.617 178.206 176.600 -0.018 0.000 1.048 23 K CA 1.484 57.763 56.287 -0.014 0.000 0.928 23 K CB -0.121 32.372 32.500 -0.012 0.000 0.713 23 K HN 0.403 nan 8.250 nan 0.000 0.442 24 E N 0.510 120.700 120.200 -0.017 0.000 2.494 24 E HA 0.036 4.398 4.350 0.021 0.000 0.193 24 E C -0.364 176.221 176.600 -0.024 0.000 1.074 24 E CA -0.147 56.242 56.400 -0.019 0.000 0.867 24 E CB 0.278 29.969 29.700 -0.015 0.000 0.924 24 E HN 0.117 nan 8.360 nan 0.000 0.502 25 R N -0.146 120.336 120.500 -0.031 0.000 3.641 25 R HA -0.207 4.146 4.340 0.021 0.000 0.286 25 R C 0.615 176.892 176.300 -0.038 0.000 1.153 25 R CA 0.452 56.524 56.100 -0.047 0.000 0.775 25 R CB -2.454 27.814 30.300 -0.054 0.000 1.215 25 R HN 0.345 nan 8.270 nan 0.000 0.474 26 L N 0.050 121.261 121.223 -0.019 0.000 2.477 26 L HA 0.262 4.615 4.340 0.021 0.000 0.220 26 L C 1.410 178.289 176.870 0.014 0.000 1.106 26 L CA 0.707 55.546 54.840 -0.002 0.000 0.851 26 L CB 0.121 42.184 42.059 0.006 0.000 0.994 26 L HN 0.255 nan 8.230 nan 0.000 0.462 27 I N -6.057 114.515 120.570 0.004 0.000 2.994 27 I HA 0.590 4.773 4.170 0.021 0.000 0.306 27 I C 0.290 176.388 176.117 -0.032 0.000 1.195 27 I CA -0.804 60.508 61.300 0.020 0.000 1.001 27 I CB 2.042 40.083 38.000 0.068 0.000 1.244 27 I HN -0.265 nan 8.210 nan 0.000 0.437 28 A N 2.427 125.218 122.820 -0.049 0.000 2.140 28 A HA 0.485 4.818 4.320 0.021 0.000 0.209 28 A C 0.595 178.205 177.584 0.043 0.000 1.181 28 A CA 0.444 52.369 52.037 -0.187 0.000 0.824 28 A CB -0.115 18.613 19.000 -0.454 0.000 0.879 28 A HN 0.864 nan 8.150 nan 0.000 0.480 29 C N -2.012 117.394 119.300 0.176 0.000 3.284 29 C HA 0.706 5.179 4.460 0.021 0.000 0.338 29 C C -1.104 174.011 174.990 0.208 0.000 1.237 29 C CA 0.078 59.261 59.018 0.275 0.000 1.276 29 C CB 0.939 28.956 27.740 0.461 0.000 1.601 29 C HN 1.024 nan 8.230 nan 0.000 0.494 30 A N 3.655 126.586 122.820 0.184 0.000 2.449 30 A HA 0.822 5.155 4.320 0.021 0.000 0.302 30 A C -1.151 176.529 177.584 0.160 0.000 1.048 30 A CA -0.519 51.614 52.037 0.161 0.000 0.708 30 A CB 1.092 20.167 19.000 0.125 0.000 1.274 30 A HN 0.905 nan 8.150 nan 0.000 0.410 31 N N 1.168 119.966 118.700 0.164 0.000 2.442 31 N HA 0.529 5.282 4.740 0.021 0.000 0.274 31 N C -1.720 173.895 175.510 0.175 0.000 1.002 31 N CA -0.490 52.657 53.050 0.161 0.000 0.910 31 N CB 1.537 40.112 38.487 0.146 0.000 1.244 31 N HN 0.394 nan 8.380 nan 0.000 0.492 32 L N 3.129 124.469 121.223 0.196 0.000 2.329 32 L HA 0.581 4.933 4.340 0.021 0.000 0.279 32 L C -0.004 177.020 176.870 0.257 0.000 1.014 32 L CA -0.537 54.404 54.840 0.169 0.000 0.814 32 L CB 1.100 43.246 42.059 0.144 0.000 1.257 32 L HN 0.549 nan 8.230 nan 0.000 0.424 33 R N 1.993 122.572 120.500 0.131 0.000 2.643 33 R HA 0.470 4.822 4.340 0.021 0.000 0.269 33 R C -1.124 175.210 176.300 0.055 0.000 1.037 33 R CA -0.661 55.562 56.100 0.205 0.000 0.894 33 R CB 1.167 31.595 30.300 0.214 0.000 1.238 33 R HN 0.620 nan 8.270 nan 0.000 0.459 34 E N 2.857 123.124 120.200 0.111 0.000 2.392 34 E HA 0.195 4.558 4.350 0.021 0.000 0.259 34 E C -0.243 176.403 176.600 0.076 0.000 1.108 34 E CA -0.029 56.362 56.400 -0.015 0.000 0.916 34 E CB 0.614 30.383 29.700 0.115 0.000 0.989 34 E HN 0.683 nan 8.360 nan 0.000 0.432 35 H N -0.655 118.458 119.070 0.071 0.000 3.003 35 H HA 0.412 4.980 4.556 0.021 0.000 0.327 35 H C -0.993 174.389 175.328 0.092 0.000 1.353 35 H CA -1.173 54.937 56.048 0.103 0.000 1.142 35 H CB 1.009 30.850 29.762 0.131 0.000 1.864 35 H HN 0.345 nan 8.280 nan 0.000 0.529 36 R N 1.093 121.821 120.500 0.380 0.000 2.255 36 R HA 0.599 4.952 4.340 0.021 0.000 0.326 36 R C -0.690 175.820 176.300 0.349 0.000 0.986 36 R CA -0.594 55.657 56.100 0.252 0.000 0.847 36 R CB 1.770 32.218 30.300 0.246 0.000 1.111 36 R HN 0.626 nan 8.270 nan 0.000 0.452 37 A N 3.905 126.847 122.820 0.204 0.000 2.290 37 A HA 0.644 4.976 4.320 0.021 0.000 0.310 37 A C -0.989 176.624 177.584 0.048 0.000 1.202 37 A CA -0.406 51.791 52.037 0.267 0.000 0.837 37 A CB 0.375 19.555 19.000 0.301 0.000 1.139 37 A HN 0.577 nan 8.150 nan 0.000 0.509 38 F N 2.312 122.387 119.950 0.209 0.000 2.507 38 F HA 0.618 5.159 4.527 0.023 0.000 0.328 38 F C -0.295 175.599 175.800 0.157 0.000 1.136 38 F CA -0.342 57.704 58.000 0.076 0.000 0.930 38 F CB 1.626 40.618 39.000 -0.014 0.000 1.166 38 F HN 0.658 nan 8.300 nan 0.000 0.436 39 Y N -0.731 119.607 120.300 0.064 0.000 2.656 39 Y HA 0.603 5.168 4.550 0.025 0.000 0.334 39 Y C -1.660 174.275 175.900 0.058 0.000 1.179 39 Y CA -2.686 55.459 58.100 0.075 0.000 1.050 39 Y CB 0.620 39.157 38.460 0.128 0.000 1.308 39 Y HN 0.491 nan 8.280 nan 0.000 0.456 40 W N 2.342 123.794 121.300 0.253 0.000 2.272 40 W HA 0.404 5.076 4.660 0.019 0.000 0.318 40 W C -0.759 175.970 176.519 0.351 0.000 1.255 40 W CA -0.061 57.387 57.345 0.173 0.000 1.200 40 W CB 0.991 30.527 29.460 0.126 0.000 1.170 40 W HN 0.594 nan 8.180 nan 0.000 0.549 41 W N 5.521 127.011 121.300 0.317 0.000 3.268 41 W HA 0.079 4.751 4.660 0.020 0.000 0.330 41 W C -0.560 176.057 176.519 0.164 0.000 1.074 41 W CA -0.686 56.790 57.345 0.218 0.000 1.263 41 W CB 1.228 30.789 29.460 0.169 0.000 1.250 41 W HN 0.471 nan 8.180 nan 0.000 0.425 42 E N 2.827 122.821 120.200 -0.343 0.000 2.297 42 E HA -0.210 4.153 4.350 0.021 0.000 0.228 42 E C 0.895 177.492 176.600 -0.005 0.000 1.213 42 E CA 1.879 58.139 56.400 -0.234 0.000 0.712 42 E CB -1.472 28.084 29.700 -0.239 0.000 1.202 42 E HN 1.078 nan 8.360 nan 0.000 0.376 43 G N -0.193 108.654 108.800 0.078 0.000 2.175 43 G HA2 -0.337 3.636 3.960 0.021 0.000 0.244 43 G HA3 -0.337 3.636 3.960 0.021 0.000 0.244 43 G C 0.134 175.243 174.900 0.349 0.000 0.982 43 G CA 0.823 46.011 45.100 0.148 0.000 0.641 43 G HN 0.629 nan 8.290 nan 0.000 0.527 44 K N -0.914 119.737 120.400 0.418 0.000 2.575 44 K HA 0.736 5.069 4.320 0.021 0.000 0.279 44 K C -0.759 175.843 176.600 0.004 0.000 0.969 44 K CA -1.358 55.070 56.287 0.235 0.000 0.868 44 K CB 1.368 33.929 32.500 0.101 0.000 1.457 44 K HN 0.095 nan 8.250 nan 0.000 0.426 45 I N 2.174 122.529 120.570 -0.358 0.000 2.395 45 I HA 0.165 4.348 4.170 0.021 0.000 0.289 45 I C 0.029 175.927 176.117 -0.364 0.000 1.023 45 I CA -0.387 60.605 61.300 -0.514 0.000 1.350 45 I CB 1.068 38.684 38.000 -0.640 0.000 1.409 45 I HN 0.504 nan 8.210 nan 0.000 0.507 46 E N 5.798 125.666 120.200 -0.553 0.000 2.221 46 E HA 0.385 4.748 4.350 0.021 0.000 0.268 46 E C -0.909 175.340 176.600 -0.584 0.000 0.933 46 E CA -0.606 55.453 56.400 -0.570 0.000 0.809 46 E CB 2.290 31.547 29.700 -0.738 0.000 1.190 46 E HN 0.485 nan 8.360 nan 0.000 0.406 47 E N 2.101 122.057 120.200 -0.408 0.000 2.255 47 E HA 0.245 4.607 4.350 0.021 0.000 0.256 47 E C -1.395 175.037 176.600 -0.280 0.000 0.887 47 E CA -0.540 55.568 56.400 -0.486 0.000 0.782 47 E CB 0.767 30.128 29.700 -0.565 0.000 1.214 47 E HN 0.259 nan 8.360 nan 0.000 0.417 48 D N 3.376 123.681 120.400 -0.158 0.000 2.527 48 D HA 0.241 4.894 4.640 0.021 0.000 0.233 48 D C -0.787 175.480 176.300 -0.054 0.000 1.063 48 D CA -0.651 53.314 54.000 -0.059 0.000 0.880 48 D CB 1.877 42.701 40.800 0.041 0.000 1.457 48 D HN 0.239 nan 8.370 nan 0.000 0.475 49 K N 1.031 121.402 120.400 -0.047 0.000 2.234 49 K HA 0.299 4.632 4.320 0.021 0.000 0.282 49 K C -0.325 176.221 176.600 -0.089 0.000 1.039 49 K CA -0.167 56.091 56.287 -0.048 0.000 0.928 49 K CB 0.988 33.472 32.500 -0.025 0.000 1.039 49 K HN 0.345 nan 8.250 nan 0.000 0.470 50 E N 1.562 121.635 120.200 -0.212 0.000 2.431 50 E HA 0.394 4.757 4.350 0.021 0.000 0.268 50 E C -1.350 174.916 176.600 -0.557 0.000 0.953 50 E CA -1.183 55.013 56.400 -0.339 0.000 0.810 50 E CB 2.220 31.727 29.700 -0.321 0.000 1.369 50 E HN 0.178 nan 8.360 nan 0.000 0.440 51 V N 1.295 120.893 119.914 -0.527 0.000 2.349 51 V HA 0.412 4.545 4.120 0.021 0.000 0.284 51 V C 0.112 176.008 176.094 -0.329 0.000 1.014 51 V CA -0.690 61.239 62.300 -0.619 0.000 0.826 51 V CB 1.233 32.477 31.823 -0.965 0.000 1.009 51 V HN 0.727 nan 8.190 nan 0.000 0.431 52 G N 3.424 112.107 108.800 -0.195 0.000 2.444 52 G HA2 0.624 4.597 3.960 0.021 0.000 0.268 52 G HA3 0.624 4.597 3.960 0.021 0.000 0.268 52 G C -0.243 174.706 174.900 0.083 0.000 1.203 52 G CA 0.010 45.161 45.100 0.086 0.000 0.835 52 G HN 1.094 nan 8.290 nan 0.000 0.543 53 A N 2.120 124.968 122.820 0.046 0.000 2.335 53 A HA 0.651 4.984 4.320 0.021 0.000 0.304 53 A C -0.340 177.380 177.584 0.226 0.000 1.118 53 A CA -0.584 51.548 52.037 0.159 0.000 0.757 53 A CB 0.830 19.992 19.000 0.270 0.000 1.188 53 A HN 0.635 nan 8.150 nan 0.000 0.460 54 I N 3.887 124.621 120.570 0.274 0.000 2.297 54 I HA 0.245 4.427 4.170 0.021 0.000 0.291 54 I C -0.583 175.663 176.117 0.216 0.000 1.033 54 I CA -0.070 61.402 61.300 0.287 0.000 1.253 54 I CB 0.843 38.983 38.000 0.233 0.000 1.396 54 I HN 0.500 nan 8.210 nan 0.000 0.476 55 L N 7.212 128.562 121.223 0.211 0.000 2.309 55 L HA 0.512 4.865 4.340 0.021 0.000 0.282 55 L C -0.216 176.764 176.870 0.183 0.000 1.036 55 L CA -0.816 54.137 54.840 0.188 0.000 0.806 55 L CB 1.026 43.196 42.059 0.184 0.000 1.220 55 L HN 0.489 nan 8.230 nan 0.000 0.429 56 K N 1.982 122.494 120.400 0.186 0.000 2.358 56 K HA 0.666 4.998 4.320 0.021 0.000 0.260 56 K C -0.508 176.187 176.600 0.158 0.000 0.956 56 K CA -0.433 55.974 56.287 0.200 0.000 0.834 56 K CB 2.327 35.001 32.500 0.290 0.000 1.102 56 K HN 0.604 nan 8.250 nan 0.000 0.431 57 T N 0.856 115.493 114.554 0.137 0.000 2.637 57 T HA 0.336 4.699 4.350 0.021 0.000 0.303 57 T C -1.241 173.512 174.700 0.089 0.000 1.288 57 T CA -0.817 61.338 62.100 0.092 0.000 1.040 57 T CB 0.975 69.902 68.868 0.099 0.000 1.644 57 T HN 0.530 nan 8.240 nan 0.000 0.480 58 R N 1.290 121.832 120.500 0.070 0.000 2.500 58 R HA 0.350 4.703 4.340 0.021 0.000 0.275 58 R C 1.455 177.815 176.300 0.100 0.000 1.051 58 R CA -0.664 55.476 56.100 0.067 0.000 1.088 58 R CB 0.696 31.021 30.300 0.041 0.000 1.063 58 R HN 0.698 nan 8.270 nan 0.000 0.511 59 E N 1.899 122.149 120.200 0.083 0.000 2.150 59 E HA -0.174 4.189 4.350 0.021 0.000 0.193 59 E C 1.501 178.186 176.600 0.142 0.000 0.985 59 E CA 1.385 57.844 56.400 0.098 0.000 0.814 59 E CB -0.305 29.423 29.700 0.047 0.000 0.752 59 E HN 0.678 nan 8.360 nan 0.000 0.466 60 A N 1.495 124.374 122.820 0.099 0.000 2.070 60 A HA -0.029 4.304 4.320 0.021 0.000 0.220 60 A C 2.264 179.907 177.584 0.099 0.000 1.159 60 A CA 0.808 52.898 52.037 0.089 0.000 0.656 60 A CB -0.546 18.485 19.000 0.052 0.000 0.800 60 A HN 0.229 nan 8.150 nan 0.000 0.453 61 L N -1.674 119.617 121.223 0.113 0.000 2.592 61 L HA -0.004 4.349 4.340 0.021 0.000 0.227 61 L C 2.067 179.019 176.870 0.138 0.000 1.127 61 L CA -0.273 54.622 54.840 0.093 0.000 0.884 61 L CB -0.297 41.801 42.059 0.066 0.000 1.065 61 L HN 0.771 nan 8.230 nan 0.000 0.457 62 W N 1.930 123.240 121.300 0.017 0.000 2.301 62 W HA -0.276 4.402 4.660 0.031 0.000 0.325 62 W C 1.921 178.451 176.519 0.019 0.000 1.250 62 W CA 1.686 59.044 57.345 0.022 0.000 1.261 62 W CB 0.104 29.578 29.460 0.023 0.000 1.157 62 W HN 0.175 nan 8.180 nan 0.000 0.473 63 E N 0.392 120.418 120.200 -0.290 0.000 2.058 63 E HA -0.276 4.087 4.350 0.021 0.000 0.194 63 E C 1.913 178.324 176.600 -0.314 0.000 0.997 63 E CA 1.871 58.015 56.400 -0.426 0.000 0.801 63 E CB -0.896 28.711 29.700 -0.156 0.000 0.746 63 E HN 0.559 nan 8.360 nan 0.000 0.450 64 E N 0.228 120.331 120.200 -0.162 0.000 2.077 64 E HA -0.181 4.182 4.350 0.021 0.000 0.193 64 E C 2.178 178.699 176.600 -0.131 0.000 0.989 64 E CA 0.653 56.984 56.400 -0.114 0.000 0.800 64 E CB -0.037 29.630 29.700 -0.055 0.000 0.746 64 E HN 0.055 nan 8.360 nan 0.000 0.452 65 L N 1.701 122.845 121.223 -0.131 0.000 2.017 65 L HA -0.168 4.184 4.340 0.021 0.000 0.208 65 L C 2.307 179.063 176.870 -0.189 0.000 1.073 65 L CA 1.989 56.771 54.840 -0.097 0.000 0.745 65 L CB -0.540 41.523 42.059 0.006 0.000 0.894 65 L HN -0.027 nan 8.230 nan 0.000 0.432 66 K N -0.804 119.330 120.400 -0.444 0.000 2.032 66 K HA -0.213 4.119 4.320 0.021 0.000 0.209 66 K C 1.935 178.369 176.600 -0.277 0.000 1.048 66 K CA 1.733 57.704 56.287 -0.527 0.000 0.927 66 K CB -0.088 31.804 32.500 -1.014 0.000 0.712 66 K HN 0.342 nan 8.250 nan 0.000 0.441 67 E N 0.438 120.491 120.200 -0.244 0.000 2.106 67 E HA -0.181 4.182 4.350 0.021 0.000 0.192 67 E C 2.099 178.648 176.600 -0.085 0.000 0.984 67 E CA 0.911 57.226 56.400 -0.142 0.000 0.806 67 E CB -0.154 29.471 29.700 -0.124 0.000 0.750 67 E HN 0.197 nan 8.360 nan 0.000 0.458 68 R N 1.104 121.557 120.500 -0.078 0.000 2.075 68 R HA 0.010 4.363 4.340 0.021 0.000 0.232 68 R C 2.317 178.612 176.300 -0.009 0.000 1.126 68 R CA 0.884 56.962 56.100 -0.036 0.000 0.963 68 R CB -0.669 29.613 30.300 -0.029 0.000 0.858 68 R HN 0.150 nan 8.270 nan 0.000 0.435 69 I N 0.626 121.191 120.570 -0.009 0.000 2.208 69 I HA -0.331 3.852 4.170 0.021 0.000 0.245 69 I C 2.036 178.190 176.117 0.062 0.000 1.097 69 I CA 1.595 62.924 61.300 0.049 0.000 1.363 69 I CB -0.277 37.755 38.000 0.053 0.000 1.051 69 I HN 0.207 nan 8.210 nan 0.000 0.413 70 K N 0.675 121.077 120.400 0.004 0.000 2.063 70 K HA -0.205 4.128 4.320 0.021 0.000 0.208 70 K C 1.941 178.560 176.600 0.032 0.000 1.048 70 K CA 1.534 57.825 56.287 0.007 0.000 0.928 70 K CB -0.163 32.319 32.500 -0.030 0.000 0.713 70 K HN 0.429 nan 8.250 nan 0.000 0.442 71 E N 0.541 120.752 120.200 0.018 0.000 2.150 71 E HA -0.125 4.238 4.350 0.021 0.000 0.193 71 E C 1.889 178.511 176.600 0.036 0.000 0.985 71 E CA 0.839 57.251 56.400 0.020 0.000 0.814 71 E CB 0.042 29.744 29.700 0.004 0.000 0.752 71 E HN 0.266 nan 8.360 nan 0.000 0.466 72 L N -0.026 121.226 121.223 0.048 0.000 2.416 72 L HA 0.066 4.419 4.340 0.021 0.000 0.216 72 L C 1.310 178.221 176.870 0.069 0.000 1.098 72 L CA -0.071 54.796 54.840 0.045 0.000 0.840 72 L CB -0.050 42.027 42.059 0.030 0.000 0.981 72 L HN 0.160 nan 8.230 nan 0.000 0.462 73 H N 2.798 121.881 119.070 0.023 0.000 2.964 73 H HA 0.030 4.589 4.556 0.006 0.000 0.328 73 H C -1.415 173.906 175.328 -0.011 0.000 1.030 73 H CA -1.220 54.828 56.048 -0.001 0.000 1.445 73 H CB 1.510 31.222 29.762 -0.083 0.000 1.449 73 H HN -0.038 nan 8.280 nan 0.000 0.581 74 P HA -0.125 nan 4.420 nan 0.000 0.221 74 P C -0.126 177.335 177.300 0.268 0.000 1.150 74 P CA 0.901 64.070 63.100 0.114 0.000 0.800 74 P CB 0.248 31.944 31.700 -0.006 0.000 0.787 75 Y N 1.185 121.646 120.300 0.268 0.000 2.319 75 Y HA 0.083 4.644 4.550 0.019 0.000 0.328 75 Y C 1.734 177.613 175.900 -0.035 0.000 1.133 75 Y CA -1.263 56.840 58.100 0.005 0.000 1.265 75 Y CB -0.022 38.317 38.460 -0.202 0.000 1.218 75 Y HN -0.151 nan 8.280 nan 0.000 0.508 76 D N 1.558 122.035 120.400 0.129 0.000 2.144 76 D HA -0.054 4.599 4.640 0.021 0.000 0.200 76 D C 0.050 176.374 176.300 0.040 0.000 0.978 76 D CA 1.345 55.393 54.000 0.079 0.000 0.833 76 D CB 0.326 41.176 40.800 0.083 0.000 0.961 76 D HN 0.188 nan 8.370 nan 0.000 0.470 77 V N 3.645 123.575 119.914 0.027 0.000 2.315 77 V HA 0.214 4.347 4.120 0.021 0.000 0.265 77 V C -2.039 174.009 176.094 -0.078 0.000 1.019 77 V CA -1.130 61.169 62.300 -0.003 0.000 0.824 77 V CB 1.362 33.222 31.823 0.063 0.000 1.072 77 V HN 0.014 nan 8.190 nan 0.000 0.448 78 P HA 0.531 nan 4.420 nan 0.000 0.279 78 P C -0.540 176.625 177.300 -0.227 0.000 1.276 78 P CA -0.441 62.438 63.100 -0.368 0.000 0.801 78 P CB 1.668 32.685 31.700 -1.138 0.000 1.127 79 A N 1.276 123.969 122.820 -0.211 0.000 2.276 79 A HA 0.547 4.880 4.320 0.021 0.000 0.300 79 A C 0.101 177.642 177.584 -0.072 0.000 1.235 79 A CA -0.652 51.330 52.037 -0.092 0.000 0.867 79 A CB -0.516 18.447 19.000 -0.061 0.000 1.137 79 A HN 0.444 nan 8.150 nan 0.000 0.527 80 I N 4.533 125.125 120.570 0.036 0.000 2.537 80 I HA 0.269 4.452 4.170 0.021 0.000 0.276 80 I C -0.875 175.418 176.117 0.294 0.000 1.063 80 I CA 0.064 61.453 61.300 0.147 0.000 1.144 80 I CB 0.740 38.812 38.000 0.121 0.000 1.252 80 I HN 0.493 nan 8.210 nan 0.000 0.480 81 I N 5.260 125.968 120.570 0.232 0.000 2.321 81 I HA 0.377 4.560 4.170 0.021 0.000 0.291 81 I C 0.353 176.503 176.117 0.054 0.000 0.998 81 I CA -0.489 60.909 61.300 0.164 0.000 1.227 81 I CB 1.340 39.444 38.000 0.174 0.000 1.368 81 I HN 0.514 nan 8.210 nan 0.000 0.466 82 R N 7.793 128.162 120.500 -0.219 0.000 2.255 82 R HA 0.630 4.983 4.340 0.021 0.000 0.326 82 R C -1.329 174.801 176.300 -0.283 0.000 0.986 82 R CA -0.403 55.410 56.100 -0.478 0.000 0.847 82 R CB 0.820 30.307 30.300 -1.356 0.000 1.111 82 R HN 0.640 nan 8.270 nan 0.000 0.452 83 I N 4.220 124.688 120.570 -0.169 0.000 2.439 83 I HA 0.178 4.361 4.170 0.021 0.000 0.283 83 I C -0.776 175.282 176.117 -0.098 0.000 1.023 83 I CA -0.990 60.241 61.300 -0.115 0.000 1.100 83 I CB 1.947 39.908 38.000 -0.065 0.000 1.238 83 I HN 0.581 nan 8.210 nan 0.000 0.445 84 D N 5.029 125.365 120.400 -0.107 0.000 2.414 84 D HA 0.143 4.795 4.640 0.021 0.000 0.242 84 D C -0.246 176.032 176.300 -0.036 0.000 1.129 84 D CA 0.194 54.150 54.000 -0.073 0.000 0.885 84 D CB 1.404 42.159 40.800 -0.075 0.000 1.198 84 D HN 0.045 nan 8.370 nan 0.000 0.437 85 V N 3.664 123.572 119.914 -0.010 0.000 2.385 85 V HA 0.022 4.155 4.120 0.021 0.000 0.269 85 V C 1.094 177.191 176.094 0.005 0.000 1.043 85 V CA -0.273 62.029 62.300 0.004 0.000 0.906 85 V CB 1.329 33.171 31.823 0.032 0.000 0.995 85 V HN 0.537 nan 8.190 nan 0.000 0.467 86 D N 2.748 123.147 120.400 -0.003 0.000 2.178 86 D HA -0.053 4.600 4.640 0.021 0.000 0.201 86 D C 0.380 176.686 176.300 0.009 0.000 0.980 86 D CA 1.490 55.489 54.000 -0.001 0.000 0.842 86 D CB 0.483 41.279 40.800 -0.007 0.000 0.948 86 D HN 0.678 nan 8.370 nan 0.000 0.472 87 D N -1.333 119.076 120.400 0.014 0.000 2.683 87 D HA 0.298 4.951 4.640 0.021 0.000 0.246 87 D C -1.849 174.469 176.300 0.031 0.000 1.238 87 D CA -0.563 53.451 54.000 0.024 0.000 0.759 87 D CB 2.057 42.867 40.800 0.017 0.000 1.349 87 D HN -0.177 nan 8.370 nan 0.000 0.426 88 V N 1.750 121.694 119.914 0.050 0.000 3.178 88 V HA 0.528 4.661 4.120 0.021 0.000 0.302 88 V C -1.358 174.784 176.094 0.081 0.000 1.262 88 V CA -0.854 61.484 62.300 0.063 0.000 1.030 88 V CB 2.141 34.037 31.823 0.122 0.000 1.074 88 V HN 0.754 nan 8.190 nan 0.000 0.438 89 N N 3.710 122.457 118.700 0.079 0.000 2.458 89 N HA -0.002 4.751 4.740 0.021 0.000 0.258 89 N C 0.884 176.471 175.510 0.129 0.000 1.219 89 N CA 0.568 53.669 53.050 0.086 0.000 0.902 89 N CB 0.901 39.429 38.487 0.068 0.000 1.076 89 N HN 0.933 nan 8.380 nan 0.000 0.455 90 E N 1.540 121.796 120.200 0.094 0.000 2.097 90 E HA -0.307 4.056 4.350 0.021 0.000 0.196 90 E C 0.074 176.740 176.600 0.111 0.000 1.000 90 E CA 1.467 57.922 56.400 0.092 0.000 0.804 90 E CB -0.191 29.547 29.700 0.063 0.000 0.740 90 E HN 0.558 nan 8.360 nan 0.000 0.454 91 D N 0.038 120.506 120.400 0.113 0.000 2.144 91 D HA -0.159 4.493 4.640 0.021 0.000 0.199 91 D C 1.761 178.165 176.300 0.172 0.000 0.984 91 D CA 1.090 55.161 54.000 0.117 0.000 0.834 91 D CB -0.357 40.496 40.800 0.089 0.000 0.955 91 D HN 0.304 nan 8.370 nan 0.000 0.465 92 Y N 1.224 121.581 120.300 0.095 0.000 2.220 92 Y HA -0.145 4.417 4.550 0.020 0.000 0.291 92 Y C 2.200 178.239 175.900 0.232 0.000 1.129 92 Y CA 0.798 58.992 58.100 0.156 0.000 1.161 92 Y CB -0.339 38.183 38.460 0.102 0.000 0.997 92 Y HN -0.117 nan 8.280 nan 0.000 0.522 93 L N 1.283 122.649 121.223 0.239 0.000 2.042 93 L HA -0.216 4.136 4.340 0.021 0.000 0.210 93 L C 2.434 179.335 176.870 0.051 0.000 1.076 93 L CA 2.205 57.127 54.840 0.137 0.000 0.749 93 L CB -0.956 41.182 42.059 0.132 0.000 0.893 93 L HN 0.263 nan 8.230 nan 0.000 0.432 94 K N -1.570 118.875 120.400 0.074 0.000 2.032 94 K HA -0.282 4.050 4.320 0.021 0.000 0.209 94 K C 2.139 178.762 176.600 0.039 0.000 1.048 94 K CA 2.019 58.337 56.287 0.052 0.000 0.927 94 K CB -0.629 31.915 32.500 0.072 0.000 0.712 94 K HN 0.509 nan 8.250 nan 0.000 0.441 95 W N 1.692 122.906 121.300 -0.143 0.000 2.354 95 W HA -0.204 4.469 4.660 0.022 0.000 0.315 95 W C 1.846 178.232 176.519 -0.222 0.000 1.206 95 W CA 1.614 58.847 57.345 -0.187 0.000 1.290 95 W CB -0.535 28.772 29.460 -0.255 0.000 1.152 95 W HN 0.157 nan 8.180 nan 0.000 0.489 96 L N 0.543 121.566 121.223 -0.333 0.000 2.012 96 L HA -0.226 4.126 4.340 0.021 0.000 0.210 96 L C 2.406 179.058 176.870 -0.363 0.000 1.073 96 L CA 2.145 56.685 54.840 -0.499 0.000 0.748 96 L CB -0.622 41.303 42.059 -0.224 0.000 0.891 96 L HN 0.087 nan 8.230 nan 0.000 0.431 97 I N -0.226 120.223 120.570 -0.201 0.000 2.226 97 I HA -0.296 3.887 4.170 0.021 0.000 0.245 97 I C 2.423 178.437 176.117 -0.171 0.000 1.100 97 I CA 1.582 62.800 61.300 -0.137 0.000 1.374 97 I CB -0.353 37.609 38.000 -0.064 0.000 1.057 97 I HN 0.358 nan 8.210 nan 0.000 0.413 98 E N 0.424 120.505 120.200 -0.199 0.000 2.110 98 E HA -0.204 4.159 4.350 0.021 0.000 0.193 98 E C 1.797 178.247 176.600 -0.250 0.000 0.988 98 E CA 0.843 57.134 56.400 -0.181 0.000 0.804 98 E CB -0.039 29.577 29.700 -0.140 0.000 0.745 98 E HN 0.399 nan 8.360 nan 0.000 0.458 99 E N 0.534 120.474 120.200 -0.435 0.000 2.482 99 E HA -0.028 4.335 4.350 0.021 0.000 0.196 99 E C 0.707 177.128 176.600 -0.298 0.000 1.047 99 E CA 0.601 56.730 56.400 -0.451 0.000 0.869 99 E CB 0.145 29.341 29.700 -0.839 0.000 0.836 99 E HN 0.281 nan 8.360 nan 0.000 0.520 100 T N -1.145 113.267 114.554 -0.236 0.000 2.912 100 T HA 0.466 4.829 4.350 0.021 0.000 0.288 100 T C 0.090 174.732 174.700 -0.096 0.000 1.030 100 T CA -1.166 60.847 62.100 -0.146 0.000 1.020 100 T CB 2.227 71.023 68.868 -0.120 0.000 1.056 100 T HN -0.054 nan 8.240 nan 0.000 0.480 101 K N 1.548 121.908 120.400 -0.066 0.000 2.319 101 K HA 0.309 4.642 4.320 0.021 0.000 0.265 101 K C -0.153 176.426 176.600 -0.033 0.000 1.000 101 K CA -0.689 55.571 56.287 -0.045 0.000 0.943 101 K CB 0.653 33.133 32.500 -0.034 0.000 0.950 101 K HN 0.537 nan 8.250 nan 0.000 0.485 102 K N 0.000 120.384 120.400 -0.027 0.000 2.780 102 K HA 0.000 4.333 4.320 0.021 0.000 0.191 102 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 102 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543