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 2p5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLMAYWLCI TNEDNWKVIK EKKIWGVAER YKNTINKVKV GDKLIIYEIQ DATA SEQUENCE RSGKDYKPPY IRGVYEVVSE VYKDSSKIFK PTPRNPNEKF PYRVKLKEIK DATA SEQUENCE VFEPPINFKE LIPKLKFITN KKRWSGXXMG KAMREIPEED YKLIVGN 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 D N 1.745 122.150 120.400 0.008 0.000 2.361 2 D HA 0.513 5.155 4.640 0.003 0.000 0.239 2 D C -0.340 175.954 176.300 -0.010 0.000 1.200 2 D CA 0.031 54.033 54.000 0.003 0.000 0.915 2 D CB 0.543 41.348 40.800 0.009 0.000 1.170 2 D HN 0.510 nan 8.370 nan 0.000 0.444 3 L N 0.734 121.944 121.223 -0.021 0.000 2.452 3 L HA 0.180 4.522 4.340 0.003 0.000 0.267 3 L C 0.876 177.691 176.870 -0.093 0.000 1.188 3 L CA -0.456 54.361 54.840 -0.038 0.000 0.821 3 L CB 0.194 42.237 42.059 -0.026 0.000 1.102 3 L HN 0.215 nan 8.230 nan 0.000 0.470 4 M N 1.688 121.208 119.600 -0.133 0.000 2.249 4 M HA 0.217 4.699 4.480 0.003 0.000 0.340 4 M C 0.135 176.099 176.300 -0.561 0.000 1.166 4 M CA 0.344 55.475 55.300 -0.282 0.000 1.115 4 M CB 0.624 33.050 32.600 -0.290 0.000 1.606 4 M HN 0.730 nan 8.290 nan 0.000 0.448 5 A N 2.936 125.369 122.820 -0.644 0.000 2.322 5 A HA 0.805 5.127 4.320 0.003 0.000 0.327 5 A C -1.706 175.089 177.584 -1.315 0.000 1.134 5 A CA -0.580 50.923 52.037 -0.890 0.000 0.831 5 A CB 0.886 19.526 19.000 -0.599 0.000 1.288 5 A HN 0.713 nan 8.150 nan 0.000 0.472 6 Y N -0.878 118.999 120.300 -0.705 0.000 2.350 6 Y HA 0.523 5.074 4.550 0.002 0.000 0.338 6 Y C -1.173 174.317 175.900 -0.684 0.000 0.961 6 Y CA -0.346 57.422 58.100 -0.553 0.000 1.100 6 Y CB 1.527 39.747 38.460 -0.400 0.000 1.179 6 Y HN 0.683 nan 8.280 nan 0.000 0.454 7 W N 4.749 126.012 121.300 -0.061 0.000 2.538 7 W HA 0.582 5.245 4.660 0.005 0.000 0.322 7 W C -1.135 175.294 176.519 -0.149 0.000 1.028 7 W CA -0.824 56.450 57.345 -0.119 0.000 1.228 7 W CB 1.319 30.692 29.460 -0.145 0.000 1.356 7 W HN 0.298 nan 8.180 nan 0.000 0.452 8 L N 4.549 125.782 121.223 0.016 0.000 2.319 8 L HA 0.482 4.824 4.340 0.003 0.000 0.280 8 L C -0.571 176.221 176.870 -0.129 0.000 1.099 8 L CA 0.011 54.808 54.840 -0.072 0.000 0.828 8 L CB 0.091 42.038 42.059 -0.186 0.000 1.150 8 L HN 0.515 nan 8.230 nan 0.000 0.442 9 C N 6.529 125.679 119.300 -0.250 0.000 2.281 9 C HA 0.499 4.961 4.460 0.003 0.000 0.323 9 C C -0.010 174.845 174.990 -0.225 0.000 1.270 9 C CA -1.190 57.514 59.018 -0.523 0.000 1.559 9 C CB 0.170 27.018 27.740 -1.486 0.000 2.239 9 C HN 0.499 nan 8.230 nan 0.000 0.488 10 I N 3.655 124.214 120.570 -0.018 0.000 2.352 10 I HA 0.424 4.596 4.170 0.003 0.000 0.290 10 I C 0.661 176.923 176.117 0.241 0.000 1.036 10 I CA 0.883 62.255 61.300 0.120 0.000 1.336 10 I CB 0.490 38.505 38.000 0.024 0.000 1.407 10 I HN 0.684 nan 8.210 nan 0.000 0.497 11 T N 5.499 120.197 114.554 0.239 0.000 2.778 11 T HA 0.580 4.932 4.350 0.003 0.000 0.293 11 T C -0.499 174.298 174.700 0.162 0.000 1.144 11 T CA -0.615 61.608 62.100 0.206 0.000 1.010 11 T CB 1.759 70.797 68.868 0.284 0.000 1.325 11 T HN 0.724 nan 8.240 nan 0.000 0.515 12 N N 0.039 118.821 118.700 0.136 0.000 2.592 12 N HA 0.426 5.168 4.740 0.003 0.000 0.292 12 N C 0.728 176.343 175.510 0.176 0.000 1.260 12 N CA -0.703 52.422 53.050 0.125 0.000 0.910 12 N CB 0.293 38.838 38.487 0.097 0.000 1.257 12 N HN 0.664 nan 8.380 nan 0.000 0.569 13 E N -0.770 119.523 120.200 0.155 0.000 2.085 13 E HA -0.194 4.158 4.350 0.003 0.000 0.194 13 E C 0.365 177.096 176.600 0.218 0.000 0.994 13 E CA 1.462 57.985 56.400 0.205 0.000 0.801 13 E CB -0.134 29.654 29.700 0.146 0.000 0.743 13 E HN 0.545 nan 8.360 nan 0.000 0.453 14 D N 0.383 120.874 120.400 0.151 0.000 2.097 14 D HA -0.094 4.548 4.640 0.003 0.000 0.197 14 D C 1.619 177.995 176.300 0.127 0.000 0.984 14 D CA 0.782 54.855 54.000 0.121 0.000 0.826 14 D CB -0.271 40.587 40.800 0.096 0.000 0.973 14 D HN 0.072 nan 8.370 nan 0.000 0.460 15 N N 0.205 118.993 118.700 0.146 0.000 2.409 15 N HA -0.096 4.646 4.740 0.003 0.000 0.179 15 N C 1.670 177.312 175.510 0.221 0.000 1.032 15 N CA 0.177 53.326 53.050 0.165 0.000 0.898 15 N CB -0.178 38.329 38.487 0.034 0.000 0.971 15 N HN 0.492 nan 8.380 nan 0.000 0.441 16 W N 2.569 123.931 121.300 0.104 0.000 2.358 16 W HA -0.138 4.524 4.660 0.003 0.000 0.303 16 W C 1.151 177.735 176.519 0.108 0.000 1.208 16 W CA 0.863 58.276 57.345 0.113 0.000 1.274 16 W CB -0.016 29.507 29.460 0.104 0.000 1.138 16 W HN -0.006 nan 8.180 nan 0.000 0.515 17 K N 0.419 120.648 120.400 -0.285 0.000 2.103 17 K HA -0.180 4.142 4.320 0.003 0.000 0.207 17 K C 1.876 178.286 176.600 -0.317 0.000 1.048 17 K CA 1.847 57.886 56.287 -0.414 0.000 0.930 17 K CB -0.476 31.948 32.500 -0.128 0.000 0.716 17 K HN 0.090 nan 8.250 nan 0.000 0.444 18 V N 1.592 121.421 119.914 -0.140 0.000 2.323 18 V HA -0.205 3.917 4.120 0.003 0.000 0.244 18 V C 2.146 178.171 176.094 -0.114 0.000 1.041 18 V CA 1.479 63.718 62.300 -0.102 0.000 1.025 18 V CB -0.351 31.467 31.823 -0.008 0.000 0.656 18 V HN 0.253 nan 8.190 nan 0.000 0.451 19 I N 0.021 120.568 120.570 -0.038 0.000 2.226 19 I HA -0.278 3.894 4.170 0.003 0.000 0.245 19 I C 2.586 178.533 176.117 -0.283 0.000 1.100 19 I CA 1.822 63.093 61.300 -0.050 0.000 1.374 19 I CB -0.412 37.643 38.000 0.093 0.000 1.057 19 I HN 0.275 nan 8.210 nan 0.000 0.413 20 K N 0.937 120.992 120.400 -0.576 0.000 2.057 20 K HA -0.250 4.072 4.320 0.003 0.000 0.207 20 K C 2.110 178.570 176.600 -0.232 0.000 1.049 20 K CA 1.742 57.696 56.287 -0.555 0.000 0.931 20 K CB -0.008 31.832 32.500 -1.099 0.000 0.714 20 K HN 0.315 nan 8.250 nan 0.000 0.440 21 E N -0.142 119.919 120.200 -0.232 0.000 2.086 21 E HA -0.100 4.252 4.350 0.003 0.000 0.190 21 E C 1.400 177.947 176.600 -0.088 0.000 0.975 21 E CA 0.733 57.053 56.400 -0.133 0.000 0.813 21 E CB 0.339 29.959 29.700 -0.133 0.000 0.768 21 E HN 0.084 nan 8.360 nan 0.000 0.457 22 K N 0.620 120.957 120.400 -0.104 0.000 2.356 22 K HA 0.053 4.374 4.320 0.003 0.000 0.195 22 K C 0.114 176.695 176.600 -0.031 0.000 1.037 22 K CA 0.221 56.460 56.287 -0.079 0.000 1.014 22 K CB 0.266 32.685 32.500 -0.135 0.000 0.815 22 K HN 0.061 nan 8.250 nan 0.000 0.507 23 K N 0.805 121.185 120.400 -0.032 0.000 3.257 23 K HA -0.170 4.151 4.320 0.003 0.000 0.270 23 K C -0.690 175.936 176.600 0.044 0.000 0.984 23 K CA 0.430 56.718 56.287 0.003 0.000 0.739 23 K CB -1.543 31.013 32.500 0.094 0.000 1.351 23 K HN 0.196 nan 8.250 nan 0.000 0.463 24 I N 0.108 120.715 120.570 0.062 0.000 2.656 24 I HA 0.402 4.574 4.170 0.003 0.000 0.292 24 I C -0.533 175.776 176.117 0.320 0.000 1.144 24 I CA -0.824 60.579 61.300 0.172 0.000 1.038 24 I CB 1.814 39.892 38.000 0.130 0.000 1.244 24 I HN 0.218 nan 8.210 nan 0.000 0.420 25 W N 6.121 127.480 121.300 0.098 0.000 2.632 25 W HA 0.780 5.443 4.660 0.005 0.000 0.328 25 W C -1.182 175.351 176.519 0.022 0.000 1.044 25 W CA -0.628 56.737 57.345 0.032 0.000 1.225 25 W CB 2.129 31.563 29.460 -0.043 0.000 1.396 25 W HN 0.579 nan 8.180 nan 0.000 0.499 26 G N 3.124 111.247 108.800 -1.128 0.000 2.659 26 G HA2 0.662 4.624 3.960 0.003 0.000 0.296 26 G HA3 0.662 4.624 3.960 0.003 0.000 0.296 26 G C -1.562 172.657 174.900 -1.134 0.000 1.369 26 G CA -0.596 43.984 45.100 -0.867 0.000 0.937 26 G HN 0.858 nan 8.290 nan 0.000 0.485 27 V N -1.818 117.828 119.914 -0.446 0.000 3.141 27 V HA 0.975 5.097 4.120 0.003 0.000 0.312 27 V C 0.388 176.586 176.094 0.174 0.000 1.157 27 V CA -0.670 61.557 62.300 -0.121 0.000 1.041 27 V CB 1.281 33.082 31.823 -0.036 0.000 1.071 27 V HN 1.646 nan 8.190 nan 0.000 0.441 28 A N 0.342 123.301 122.820 0.231 0.000 2.257 28 A HA 0.632 4.954 4.320 0.003 0.000 0.289 28 A C 1.053 178.691 177.584 0.091 0.000 1.095 28 A CA 0.409 52.489 52.037 0.072 0.000 0.836 28 A CB 0.580 19.545 19.000 -0.058 0.000 1.111 28 A HN 1.219 nan 8.150 nan 0.000 0.497 29 E N 0.301 120.541 120.200 0.066 0.000 2.108 29 E HA -0.272 4.080 4.350 0.003 0.000 0.203 29 E C 1.914 178.404 176.600 -0.183 0.000 1.022 29 E CA 2.377 58.789 56.400 0.020 0.000 0.823 29 E CB -0.171 29.541 29.700 0.020 0.000 0.744 29 E HN 0.670 nan 8.360 nan 0.000 0.456 30 R N -1.350 118.982 120.500 -0.279 0.000 2.170 30 R HA -0.181 4.161 4.340 0.003 0.000 0.242 30 R C 0.822 176.740 176.300 -0.637 0.000 1.145 30 R CA 1.641 57.431 56.100 -0.517 0.000 0.984 30 R CB -0.183 29.660 30.300 -0.762 0.000 0.869 30 R HN 0.325 nan 8.270 nan 0.000 0.455 31 Y N -0.008 120.245 120.300 -0.079 0.000 2.636 31 Y HA 0.167 4.720 4.550 0.003 0.000 0.260 31 Y C 1.239 177.041 175.900 -0.164 0.000 1.177 31 Y CA -0.418 57.633 58.100 -0.082 0.000 1.209 31 Y CB 0.365 38.812 38.460 -0.021 0.000 1.166 31 Y HN 0.086 nan 8.280 nan 0.000 0.531 32 K N -0.115 120.147 120.400 -0.231 0.000 2.209 32 K HA -0.182 4.140 4.320 0.003 0.000 0.204 32 K C 1.386 177.813 176.600 -0.289 0.000 1.048 32 K CA 1.597 57.597 56.287 -0.477 0.000 0.940 32 K CB -0.182 31.627 32.500 -1.152 0.000 0.729 32 K HN 0.255 nan 8.250 nan 0.000 0.451 33 N N 0.372 118.961 118.700 -0.186 0.000 2.205 33 N HA -0.106 4.636 4.740 0.003 0.000 0.186 33 N C 1.087 176.553 175.510 -0.074 0.000 1.015 33 N CA 1.785 54.769 53.050 -0.111 0.000 0.862 33 N CB 0.008 38.455 38.487 -0.067 0.000 0.986 33 N HN 0.366 nan 8.380 nan 0.000 0.429 34 T N 1.178 115.703 114.554 -0.048 0.000 2.852 34 T HA 0.063 4.415 4.350 0.003 0.000 0.256 34 T C 1.949 176.505 174.700 -0.240 0.000 1.038 34 T CA 0.088 62.144 62.100 -0.075 0.000 1.141 34 T CB 0.092 68.966 68.868 0.009 0.000 0.869 34 T HN 0.186 nan 8.240 nan 0.000 0.439 35 I N 1.619 122.079 120.570 -0.184 0.000 2.454 35 I HA -0.155 4.017 4.170 0.003 0.000 0.254 35 I C 1.765 177.753 176.117 -0.216 0.000 1.156 35 I CA 0.979 62.145 61.300 -0.223 0.000 1.433 35 I CB -0.061 37.894 38.000 -0.075 0.000 1.082 35 I HN 0.102 nan 8.210 nan 0.000 0.432 36 N N 1.333 119.933 118.700 -0.166 0.000 2.520 36 N HA -0.144 4.598 4.740 0.003 0.000 0.185 36 N C 1.281 176.735 175.510 -0.093 0.000 1.068 36 N CA 0.877 53.862 53.050 -0.109 0.000 0.911 36 N CB -0.065 38.363 38.487 -0.098 0.000 0.961 36 N HN 0.453 nan 8.380 nan 0.000 0.446 37 K N -0.235 120.077 120.400 -0.147 0.000 2.426 37 K HA 0.119 4.441 4.320 0.003 0.000 0.193 37 K C 0.144 176.720 176.600 -0.040 0.000 1.028 37 K CA 0.026 56.281 56.287 -0.052 0.000 1.047 37 K CB 0.675 33.198 32.500 0.038 0.000 0.821 37 K HN -0.080 nan 8.250 nan 0.000 0.513 38 V N 3.073 122.849 119.914 -0.231 0.000 2.732 38 V HA 0.075 4.197 4.120 0.003 0.000 0.297 38 V C 0.134 176.227 176.094 -0.001 0.000 1.060 38 V CA -0.223 61.975 62.300 -0.170 0.000 1.038 38 V CB 0.962 32.574 31.823 -0.353 0.000 1.003 38 V HN 0.267 nan 8.190 nan 0.000 0.481 39 K N 2.060 122.502 120.400 0.070 0.000 2.509 39 K HA 0.709 5.031 4.320 0.003 0.000 0.266 39 K C -1.355 175.283 176.600 0.064 0.000 0.987 39 K CA -0.991 55.332 56.287 0.061 0.000 0.868 39 K CB 1.781 34.316 32.500 0.059 0.000 1.421 39 K HN 0.202 nan 8.250 nan 0.000 0.444 40 V N 1.395 121.343 119.914 0.057 0.000 2.694 40 V HA 0.165 4.286 4.120 0.003 0.000 0.306 40 V C 1.413 177.531 176.094 0.041 0.000 1.054 40 V CA 1.981 64.315 62.300 0.056 0.000 1.161 40 V CB 0.080 31.933 31.823 0.051 0.000 0.916 40 V HN 1.152 nan 8.190 nan 0.000 0.490 41 G N 3.538 112.363 108.800 0.042 0.000 2.232 41 G HA2 -0.181 3.781 3.960 0.003 0.000 0.226 41 G HA3 -0.181 3.781 3.960 0.003 0.000 0.226 41 G C 0.013 174.903 174.900 -0.016 0.000 0.996 41 G CA 0.051 45.163 45.100 0.019 0.000 0.626 41 G HN 0.662 nan 8.290 nan 0.000 0.509 42 D N 1.216 121.616 120.400 -0.000 0.000 2.361 42 D HA 0.525 5.167 4.640 0.003 0.000 0.239 42 D C 0.582 176.877 176.300 -0.009 0.000 1.200 42 D CA 0.324 54.299 54.000 -0.041 0.000 0.915 42 D CB 0.543 41.441 40.800 0.162 0.000 1.170 42 D HN 0.167 nan 8.370 nan 0.000 0.444 43 K N 0.959 121.312 120.400 -0.079 0.000 2.259 43 K HA 0.494 4.816 4.320 0.003 0.000 0.252 43 K C -0.555 176.128 176.600 0.138 0.000 0.936 43 K CA -0.638 55.658 56.287 0.015 0.000 0.810 43 K CB 1.695 34.085 32.500 -0.183 0.000 1.143 43 K HN 0.324 nan 8.250 nan 0.000 0.427 44 L N 3.505 124.844 121.223 0.193 0.000 2.322 44 L HA 0.507 4.849 4.340 0.003 0.000 0.281 44 L C -0.421 176.581 176.870 0.220 0.000 1.014 44 L CA -1.186 53.742 54.840 0.146 0.000 0.815 44 L CB 1.087 43.150 42.059 0.008 0.000 1.247 44 L HN 0.395 nan 8.230 nan 0.000 0.421 45 I N 4.428 125.096 120.570 0.164 0.000 2.354 45 I HA 0.274 4.446 4.170 0.003 0.000 0.286 45 I C -0.041 176.149 176.117 0.121 0.000 1.007 45 I CA -0.231 61.203 61.300 0.224 0.000 1.167 45 I CB 1.271 39.416 38.000 0.241 0.000 1.320 45 I HN 0.279 nan 8.210 nan 0.000 0.458 46 I N 6.651 127.325 120.570 0.174 0.000 2.379 46 I HA 0.054 4.226 4.170 0.003 0.000 0.290 46 I C -0.402 175.767 176.117 0.086 0.000 1.063 46 I CA -0.404 60.954 61.300 0.097 0.000 1.351 46 I CB -0.330 37.806 38.000 0.226 0.000 1.410 46 I HN 0.486 nan 8.210 nan 0.000 0.505 47 Y N 6.259 126.517 120.300 -0.069 0.000 2.331 47 Y HA 0.339 4.891 4.550 0.002 0.000 0.338 47 Y C 0.204 176.075 175.900 -0.048 0.000 0.976 47 Y CA -0.615 57.434 58.100 -0.085 0.000 1.137 47 Y CB 1.047 39.416 38.460 -0.152 0.000 1.172 47 Y HN 0.630 nan 8.280 nan 0.000 0.478 48 E N 8.201 128.228 120.200 -0.289 0.000 2.109 48 E HA 0.293 4.645 4.350 0.003 0.000 0.278 48 E C -0.259 176.157 176.600 -0.306 0.000 0.954 48 E CA -0.830 55.478 56.400 -0.153 0.000 0.779 48 E CB 0.559 30.194 29.700 -0.109 0.000 1.093 48 E HN 0.816 nan 8.360 nan 0.000 0.401 49 I N 1.138 121.672 120.570 -0.060 0.000 3.003 49 I HA -0.027 4.144 4.170 0.003 0.000 0.294 49 I C 0.462 176.511 176.117 -0.113 0.000 1.237 49 I CA -0.357 60.937 61.300 -0.009 0.000 1.417 49 I CB 0.409 38.476 38.000 0.112 0.000 1.340 49 I HN 0.588 nan 8.210 nan 0.000 0.594 50 Q N 5.111 124.856 119.800 -0.092 0.000 2.395 50 Q HA 0.102 4.444 4.340 0.003 0.000 0.271 50 Q C -0.412 175.536 176.000 -0.087 0.000 1.026 50 Q CA -0.360 55.357 55.803 -0.143 0.000 0.900 50 Q CB 0.706 29.433 28.738 -0.018 0.000 1.266 50 Q HN 0.742 nan 8.270 nan 0.000 0.430 51 R N 2.623 123.038 120.500 -0.142 0.000 2.239 51 R HA 0.289 4.631 4.340 0.003 0.000 0.332 51 R C -1.071 175.244 176.300 0.026 0.000 0.988 51 R CA -0.238 55.828 56.100 -0.057 0.000 0.859 51 R CB 0.930 31.180 30.300 -0.083 0.000 1.148 51 R HN 0.687 nan 8.270 nan 0.000 0.482 52 S N 1.556 117.304 115.700 0.080 0.000 2.652 52 S HA 0.762 5.234 4.470 0.003 0.000 0.270 52 S C 0.156 174.824 174.600 0.113 0.000 1.243 52 S CA 0.291 58.576 58.200 0.142 0.000 0.999 52 S CB 1.600 64.849 63.200 0.081 0.000 0.973 52 S HN 0.977 nan 8.310 nan 0.000 0.544 53 G N 1.065 109.932 108.800 0.111 0.000 2.483 53 G HA2 -0.135 3.827 3.960 0.003 0.000 0.521 53 G HA3 -0.135 3.827 3.960 0.003 0.000 0.521 53 G C 0.022 174.976 174.900 0.091 0.000 1.278 53 G CA -0.343 44.802 45.100 0.075 0.000 0.965 53 G HN 0.557 nan 8.290 nan 0.000 0.504 54 K N -0.108 120.330 120.400 0.064 0.000 2.280 54 K HA -0.001 4.321 4.320 0.003 0.000 0.202 54 K C 0.439 177.090 176.600 0.084 0.000 1.047 54 K CA 1.374 57.698 56.287 0.062 0.000 0.942 54 K CB 0.078 32.603 32.500 0.041 0.000 0.739 54 K HN 0.379 nan 8.250 nan 0.000 0.457 55 D N 0.526 120.978 120.400 0.087 0.000 3.058 55 D HA -0.005 4.636 4.640 0.003 0.000 0.272 55 D C -0.722 175.633 176.300 0.093 0.000 1.350 55 D CA -0.363 53.685 54.000 0.080 0.000 0.863 55 D CB -0.234 40.597 40.800 0.052 0.000 1.064 55 D HN 0.091 nan 8.370 nan 0.000 0.488 56 Y N 2.437 122.741 120.300 0.006 0.000 2.895 56 Y HA -0.107 4.445 4.550 0.003 0.000 0.334 56 Y C 0.194 176.087 175.900 -0.011 0.000 1.261 56 Y CA 0.429 58.525 58.100 -0.007 0.000 1.560 56 Y CB 0.465 38.920 38.460 -0.008 0.000 1.253 56 Y HN -0.143 nan 8.280 nan 0.000 0.582 57 K N 9.019 128.910 120.400 -0.847 0.000 2.507 57 K HA 0.451 4.773 4.320 0.003 0.000 0.252 57 K C -3.092 172.801 176.600 -1.178 0.000 0.943 57 K CA -2.273 53.540 56.287 -0.790 0.000 0.808 57 K CB 1.805 34.097 32.500 -0.346 0.000 1.142 57 K HN 0.342 nan 8.250 nan 0.000 0.426 58 P HA 0.126 nan 4.420 nan 0.000 0.272 58 P C -2.698 174.057 177.300 -0.909 0.000 1.240 58 P CA -1.382 61.233 63.100 -0.808 0.000 0.791 58 P CB -0.220 31.210 31.700 -0.449 0.000 0.978 59 P HA 0.100 nan 4.420 nan 0.000 0.271 59 P C -1.136 175.860 177.300 -0.505 0.000 1.220 59 P CA 0.541 63.364 63.100 -0.463 0.000 0.768 59 P CB 0.083 31.712 31.700 -0.117 0.000 0.848 60 Y N 1.740 121.783 120.300 -0.429 0.000 2.409 60 Y HA 0.401 4.953 4.550 0.003 0.000 0.339 60 Y C 0.833 176.517 175.900 -0.360 0.000 1.033 60 Y CA -1.377 56.534 58.100 -0.315 0.000 1.094 60 Y CB 1.429 39.714 38.460 -0.291 0.000 1.210 60 Y HN 0.211 nan 8.280 nan 0.000 0.456 61 I N 4.796 125.373 120.570 0.013 0.000 2.297 61 I HA 0.247 4.419 4.170 0.003 0.000 0.291 61 I C 0.994 177.089 176.117 -0.037 0.000 1.033 61 I CA -0.428 60.863 61.300 -0.015 0.000 1.253 61 I CB 1.124 39.122 38.000 -0.003 0.000 1.396 61 I HN 0.615 nan 8.210 nan 0.000 0.476 62 R N 4.117 124.487 120.500 -0.217 0.000 2.127 62 R HA 0.244 4.586 4.340 0.003 0.000 0.217 62 R C 0.750 176.943 176.300 -0.178 0.000 1.074 62 R CA 0.186 55.948 56.100 -0.564 0.000 0.991 62 R CB 0.379 29.578 30.300 -1.835 0.000 0.895 62 R HN 0.823 nan 8.270 nan 0.000 0.450 63 G N -1.044 107.817 108.800 0.102 0.000 2.441 63 G HA2 0.361 4.323 3.960 0.003 0.000 0.294 63 G HA3 0.361 4.323 3.960 0.003 0.000 0.294 63 G C -1.802 173.230 174.900 0.220 0.000 1.393 63 G CA -0.641 44.504 45.100 0.074 0.000 0.796 63 G HN -0.086 nan 8.290 nan 0.000 0.494 64 V N 0.129 120.000 119.914 -0.072 0.000 2.735 64 V HA 0.770 4.892 4.120 0.003 0.000 0.310 64 V C -1.256 174.724 176.094 -0.190 0.000 1.061 64 V CA -0.653 61.710 62.300 0.105 0.000 0.913 64 V CB 1.565 33.507 31.823 0.200 0.000 1.005 64 V HN 0.698 nan 8.190 nan 0.000 0.428 65 Y N 1.282 121.681 120.300 0.164 0.000 2.576 65 Y HA 0.616 5.168 4.550 0.004 0.000 0.346 65 Y C -0.049 175.925 175.900 0.124 0.000 1.018 65 Y CA -1.049 57.131 58.100 0.134 0.000 1.050 65 Y CB 1.918 40.459 38.460 0.136 0.000 1.280 65 Y HN 0.688 nan 8.280 nan 0.000 0.474 66 E N 0.788 121.139 120.200 0.251 0.000 2.175 66 E HA 0.576 4.927 4.350 0.003 0.000 0.278 66 E C -1.661 175.044 176.600 0.176 0.000 0.969 66 E CA -0.645 55.857 56.400 0.170 0.000 0.796 66 E CB 1.223 30.997 29.700 0.123 0.000 1.104 66 E HN 0.429 nan 8.360 nan 0.000 0.395 67 V N 5.686 125.685 119.914 0.141 0.000 2.508 67 V HA 0.076 4.198 4.120 0.003 0.000 0.281 67 V C 0.783 176.944 176.094 0.113 0.000 1.041 67 V CA 0.117 62.497 62.300 0.134 0.000 1.016 67 V CB 0.979 32.869 31.823 0.113 0.000 0.984 67 V HN 0.730 nan 8.190 nan 0.000 0.478 68 V N 1.818 121.804 119.914 0.119 0.000 3.159 68 V HA 0.512 4.634 4.120 0.003 0.000 0.333 68 V C 0.314 176.460 176.094 0.087 0.000 1.424 68 V CA 0.387 62.743 62.300 0.093 0.000 1.125 68 V CB 0.009 31.884 31.823 0.087 0.000 1.075 68 V HN 0.822 nan 8.190 nan 0.000 0.482 69 S N -0.099 115.667 115.700 0.110 0.000 2.570 69 S HA 0.596 5.068 4.470 0.003 0.000 0.270 69 S C -0.614 174.066 174.600 0.134 0.000 1.149 69 S CA -0.486 57.782 58.200 0.113 0.000 0.837 69 S CB 2.337 65.618 63.200 0.135 0.000 1.124 69 S HN 0.618 nan 8.310 nan 0.000 0.465 70 E N 1.290 121.564 120.200 0.124 0.000 2.391 70 E HA 0.330 4.682 4.350 0.003 0.000 0.255 70 E C -0.347 176.361 176.600 0.180 0.000 1.187 70 E CA -0.586 55.885 56.400 0.118 0.000 0.941 70 E CB 0.317 30.074 29.700 0.094 0.000 1.010 70 E HN 0.483 nan 8.360 nan 0.000 0.458 71 V N 2.287 122.279 119.914 0.129 0.000 2.585 71 V HA 0.074 4.196 4.120 0.003 0.000 0.296 71 V C -0.182 176.022 176.094 0.183 0.000 1.035 71 V CA 0.241 62.610 62.300 0.114 0.000 1.084 71 V CB -1.101 30.760 31.823 0.063 0.000 0.953 71 V HN 0.653 nan 8.190 nan 0.000 0.483 72 Y N 2.333 122.670 120.300 0.061 0.000 2.605 72 Y HA 0.770 5.322 4.550 0.002 0.000 0.343 72 Y C -0.495 175.401 175.900 -0.007 0.000 1.036 72 Y CA -1.831 56.287 58.100 0.031 0.000 1.065 72 Y CB 1.584 40.053 38.460 0.014 0.000 1.288 72 Y HN 0.451 nan 8.280 nan 0.000 0.481 73 K N 1.672 122.103 120.400 0.051 0.000 2.274 73 K HA 0.408 4.730 4.320 0.003 0.000 0.262 73 K C -2.006 174.581 176.600 -0.023 0.000 0.961 73 K CA -0.550 55.633 56.287 -0.172 0.000 0.833 73 K CB 1.011 33.382 32.500 -0.214 0.000 1.102 73 K HN 0.856 nan 8.250 nan 0.000 0.436 74 D N 2.007 122.345 120.400 -0.105 0.000 2.891 74 D HA 0.167 4.809 4.640 0.003 0.000 0.224 74 D C -0.655 175.610 176.300 -0.059 0.000 1.321 74 D CA -0.374 53.633 54.000 0.010 0.000 0.929 74 D CB 1.903 42.830 40.800 0.212 0.000 1.551 74 D HN 0.365 nan 8.370 nan 0.000 0.574 75 S N 0.789 116.456 115.700 -0.055 0.000 2.577 75 S HA 0.075 4.547 4.470 0.003 0.000 0.219 75 S C 0.623 175.206 174.600 -0.027 0.000 0.962 75 S CA -0.277 57.889 58.200 -0.056 0.000 0.921 75 S CB -0.131 63.028 63.200 -0.069 0.000 0.789 75 S HN 0.588 nan 8.310 nan 0.000 0.497 76 S N 2.099 117.789 115.700 -0.018 0.000 2.537 76 S HA 0.156 4.628 4.470 0.003 0.000 0.286 76 S C -0.218 174.364 174.600 -0.031 0.000 1.299 76 S CA -0.455 57.731 58.200 -0.023 0.000 1.067 76 S CB 0.351 63.538 63.200 -0.021 0.000 0.864 76 S HN 0.337 nan 8.310 nan 0.000 0.494 77 K N 2.530 122.913 120.400 -0.028 0.000 2.379 77 K HA 0.286 4.608 4.320 0.003 0.000 0.284 77 K C 0.733 177.279 176.600 -0.090 0.000 1.044 77 K CA 0.026 56.299 56.287 -0.024 0.000 0.974 77 K CB 0.040 32.538 32.500 -0.004 0.000 0.962 77 K HN 0.870 nan 8.250 nan 0.000 0.474 78 I N -0.172 120.299 120.570 -0.166 0.000 5.061 78 I HA 0.236 4.408 4.170 0.003 0.000 0.336 78 I C -0.495 175.380 176.117 -0.404 0.000 1.247 78 I CA -0.594 60.493 61.300 -0.356 0.000 1.418 78 I CB 0.189 37.832 38.000 -0.595 0.000 1.467 78 I HN 0.199 nan 8.210 nan 0.000 0.510 79 F N 2.718 122.677 119.950 0.015 0.000 2.408 79 F HA 0.623 5.152 4.527 0.003 0.000 0.325 79 F C 0.436 176.278 175.800 0.069 0.000 1.082 79 F CA -0.773 57.216 58.000 -0.017 0.000 1.032 79 F CB 0.715 39.620 39.000 -0.158 0.000 1.259 79 F HN -0.221 nan 8.300 nan 0.000 0.503 80 K N 4.028 124.592 120.400 0.272 0.000 2.248 80 K HA 0.363 4.685 4.320 0.003 0.000 0.281 80 K C -2.686 174.089 176.600 0.292 0.000 1.054 80 K CA -1.912 54.500 56.287 0.208 0.000 0.903 80 K CB 0.583 33.165 32.500 0.136 0.000 1.077 80 K HN 0.202 nan 8.250 nan 0.000 0.474 81 P HA 0.200 nan 4.420 nan 0.000 0.281 81 P C -0.826 176.575 177.300 0.167 0.000 1.281 81 P CA -0.590 62.667 63.100 0.262 0.000 0.811 81 P CB 0.981 32.764 31.700 0.138 0.000 1.154 82 T N -3.817 110.816 114.554 0.133 0.000 2.934 82 T HA 0.378 4.730 4.350 0.003 0.000 0.283 82 T C -1.956 172.779 174.700 0.059 0.000 1.005 82 T CA -1.989 60.168 62.100 0.095 0.000 1.041 82 T CB 0.711 69.634 68.868 0.093 0.000 1.042 82 T HN 0.123 nan 8.240 nan 0.000 0.505 83 P HA 0.058 nan 4.420 nan 0.000 0.222 83 P C 1.207 178.520 177.300 0.023 0.000 1.147 83 P CA 0.760 63.880 63.100 0.033 0.000 0.790 83 P CB 0.108 31.828 31.700 0.032 0.000 0.780 84 R N -0.646 119.869 120.500 0.024 0.000 2.246 84 R HA 0.086 4.428 4.340 0.003 0.000 0.199 84 R C 0.213 176.515 176.300 0.003 0.000 0.984 84 R CA 0.769 56.878 56.100 0.014 0.000 1.015 84 R CB -0.356 29.955 30.300 0.019 0.000 0.930 84 R HN 0.360 nan 8.270 nan 0.000 0.475 85 N N -0.624 118.077 118.700 0.001 0.000 2.679 85 N HA 0.120 4.862 4.740 0.003 0.000 0.302 85 N C -2.270 173.222 175.510 -0.031 0.000 1.941 85 N CA -1.327 51.707 53.050 -0.027 0.000 0.875 85 N CB 1.036 39.497 38.487 -0.043 0.000 1.278 85 N HN -0.156 nan 8.380 nan 0.000 0.490 86 P HA -0.124 nan 4.420 nan 0.000 0.222 86 P C -0.105 177.184 177.300 -0.019 0.000 1.147 86 P CA 1.062 64.160 63.100 -0.002 0.000 0.790 86 P CB 0.278 31.980 31.700 0.003 0.000 0.780 87 N N -0.127 118.546 118.700 -0.044 0.000 2.322 87 N HA 0.005 4.747 4.740 0.003 0.000 0.194 87 N C 0.489 175.939 175.510 -0.100 0.000 1.126 87 N CA 0.236 53.253 53.050 -0.055 0.000 0.845 87 N CB -0.185 38.271 38.487 -0.051 0.000 0.976 87 N HN 0.221 nan 8.380 nan 0.000 0.475 88 E N 1.443 121.549 120.200 -0.156 0.000 2.376 88 E HA 0.034 4.386 4.350 0.003 0.000 0.266 88 E C 0.592 177.013 176.600 -0.300 0.000 1.009 88 E CA 0.336 56.535 56.400 -0.334 0.000 0.902 88 E CB 0.569 29.936 29.700 -0.554 0.000 0.972 88 E HN -0.149 nan 8.360 nan 0.000 0.439 89 K N 3.462 123.690 120.400 -0.287 0.000 2.412 89 K HA 0.119 4.441 4.320 0.003 0.000 0.202 89 K C -0.371 176.311 176.600 0.137 0.000 1.102 89 K CA -0.293 55.973 56.287 -0.035 0.000 1.027 89 K CB 0.080 32.559 32.500 -0.034 0.000 0.931 89 K HN 0.666 nan 8.250 nan 0.000 0.557 90 F N 1.645 121.588 119.950 -0.011 0.000 2.891 90 F HA -0.151 4.378 4.527 0.003 0.000 0.272 90 F C -1.479 174.271 175.800 -0.084 0.000 1.004 90 F CA 0.027 57.983 58.000 -0.074 0.000 0.938 90 F CB -1.389 37.499 39.000 -0.186 0.000 0.939 90 F HN 0.093 nan 8.300 nan 0.000 0.833 91 P HA -0.164 nan 4.420 nan 0.000 0.226 91 P C 0.141 177.159 177.300 -0.470 0.000 1.153 91 P CA 1.385 64.318 63.100 -0.278 0.000 0.777 91 P CB 0.123 31.580 31.700 -0.404 0.000 0.794 92 Y N 1.133 121.350 120.300 -0.139 0.000 2.425 92 Y HA 0.366 4.918 4.550 0.003 0.000 0.347 92 Y C 1.327 177.050 175.900 -0.295 0.000 0.976 92 Y CA -0.117 57.863 58.100 -0.200 0.000 1.190 92 Y CB 0.640 39.018 38.460 -0.136 0.000 1.136 92 Y HN -0.169 nan 8.280 nan 0.000 0.517 93 R N 1.353 121.615 120.500 -0.395 0.000 2.888 93 R HA 0.883 5.225 4.340 0.003 0.000 0.264 93 R C -1.425 174.642 176.300 -0.389 0.000 1.045 93 R CA -1.381 54.442 56.100 -0.461 0.000 0.962 93 R CB 2.302 32.236 30.300 -0.611 0.000 1.210 93 R HN 0.385 nan 8.270 nan 0.000 0.479 94 V N -1.625 118.267 119.914 -0.036 0.000 2.888 94 V HA 0.566 4.688 4.120 0.003 0.000 0.309 94 V C -0.890 175.382 176.094 0.297 0.000 1.114 94 V CA -1.340 61.082 62.300 0.203 0.000 0.940 94 V CB 2.050 33.981 31.823 0.179 0.000 1.021 94 V HN 0.465 nan 8.190 nan 0.000 0.426 95 K N 3.336 123.935 120.400 0.331 0.000 2.237 95 K HA 0.700 5.021 4.320 0.003 0.000 0.270 95 K C -0.673 176.039 176.600 0.186 0.000 1.015 95 K CA -0.195 56.232 56.287 0.233 0.000 0.949 95 K CB 1.578 34.172 32.500 0.157 0.000 0.976 95 K HN 0.757 nan 8.250 nan 0.000 0.472 96 L N 0.899 122.224 121.223 0.169 0.000 2.333 96 L HA 0.513 4.855 4.340 0.003 0.000 0.263 96 L C -0.148 176.855 176.870 0.222 0.000 1.014 96 L CA -1.033 53.930 54.840 0.205 0.000 0.820 96 L CB 1.893 44.068 42.059 0.193 0.000 1.352 96 L HN 0.433 nan 8.230 nan 0.000 0.421 97 K N 1.608 122.163 120.400 0.259 0.000 2.413 97 K HA 0.260 4.581 4.320 0.003 0.000 0.257 97 K C -0.751 175.979 176.600 0.216 0.000 0.946 97 K CA -0.551 55.853 56.287 0.195 0.000 0.823 97 K CB 1.827 34.400 32.500 0.122 0.000 1.109 97 K HN 0.622 nan 8.250 nan 0.000 0.427 98 E N 4.826 125.116 120.200 0.151 0.000 2.366 98 E HA -0.006 4.345 4.350 0.003 0.000 0.266 98 E C 0.123 176.618 176.600 -0.174 0.000 1.015 98 E CA 0.134 56.455 56.400 -0.133 0.000 0.906 98 E CB 0.597 30.259 29.700 -0.063 0.000 0.979 98 E HN 0.644 nan 8.360 nan 0.000 0.443 99 I N 3.549 123.935 120.570 -0.306 0.000 2.947 99 I HA 0.136 4.308 4.170 0.003 0.000 0.263 99 I C 0.647 176.627 176.117 -0.229 0.000 1.130 99 I CA 0.184 61.383 61.300 -0.168 0.000 1.448 99 I CB 0.378 38.339 38.000 -0.065 0.000 1.222 99 I HN 0.396 nan 8.210 nan 0.000 0.453 100 K N 0.691 120.862 120.400 -0.382 0.000 2.569 100 K HA 0.426 4.748 4.320 0.003 0.000 0.259 100 K C -1.840 174.381 176.600 -0.632 0.000 0.932 100 K CA -0.377 55.631 56.287 -0.465 0.000 0.833 100 K CB 2.567 34.758 32.500 -0.513 0.000 1.340 100 K HN -0.254 nan 8.250 nan 0.000 0.429 101 V N 4.798 124.433 119.914 -0.464 0.000 2.384 101 V HA 0.454 4.576 4.120 0.003 0.000 0.287 101 V C -0.723 175.164 176.094 -0.344 0.000 1.020 101 V CA -0.715 61.408 62.300 -0.295 0.000 0.850 101 V CB 0.845 32.675 31.823 0.011 0.000 0.987 101 V HN 0.555 nan 8.190 nan 0.000 0.436 102 F N 3.537 123.464 119.950 -0.038 0.000 2.472 102 F HA 0.459 4.987 4.527 0.001 0.000 0.364 102 F C 0.831 176.583 175.800 -0.080 0.000 1.090 102 F CA -0.070 57.887 58.000 -0.071 0.000 1.188 102 F CB 0.525 39.464 39.000 -0.103 0.000 1.105 102 F HN 0.359 nan 8.300 nan 0.000 0.536 103 E N 4.682 124.944 120.200 0.102 0.000 2.316 103 E HA 0.284 4.636 4.350 0.003 0.000 0.254 103 E C -2.130 174.486 176.600 0.028 0.000 0.902 103 E CA -1.706 54.714 56.400 0.034 0.000 0.801 103 E CB 1.416 31.129 29.700 0.021 0.000 1.270 103 E HN 0.415 nan 8.360 nan 0.000 0.414 104 P HA 0.333 nan 4.420 nan 0.000 0.274 104 P C -2.558 174.700 177.300 -0.070 0.000 1.246 104 P CA -1.151 61.920 63.100 -0.049 0.000 0.795 104 P CB 0.102 31.770 31.700 -0.054 0.000 1.006 105 P HA 0.150 nan 4.420 nan 0.000 0.270 105 P C -0.077 177.101 177.300 -0.202 0.000 1.223 105 P CA 0.037 62.969 63.100 -0.280 0.000 0.785 105 P CB 0.671 31.919 31.700 -0.754 0.000 0.923 106 I N 2.012 122.485 120.570 -0.163 0.000 2.396 106 I HA 0.092 4.264 4.170 0.003 0.000 0.289 106 I C 1.229 177.400 176.117 0.090 0.000 1.056 106 I CA -0.340 60.881 61.300 -0.132 0.000 1.365 106 I CB -0.118 37.683 38.000 -0.331 0.000 1.407 106 I HN 0.298 nan 8.210 nan 0.000 0.509 107 N N 6.075 124.848 118.700 0.122 0.000 2.405 107 N HA -0.044 4.698 4.740 0.003 0.000 0.260 107 N C 0.583 176.146 175.510 0.089 0.000 1.152 107 N CA 0.214 53.372 53.050 0.180 0.000 0.948 107 N CB 0.341 38.907 38.487 0.133 0.000 1.111 107 N HN 0.503 nan 8.380 nan 0.000 0.485 108 F N 4.483 124.407 119.950 -0.043 0.000 2.192 108 F HA -0.155 4.374 4.527 0.003 0.000 0.301 108 F C 1.739 177.456 175.800 -0.139 0.000 1.079 108 F CA 1.555 59.507 58.000 -0.080 0.000 1.303 108 F CB 0.247 39.243 39.000 -0.007 0.000 1.024 108 F HN 0.541 nan 8.300 nan 0.000 0.494 109 K N -0.201 120.233 120.400 0.056 0.000 2.209 109 K HA -0.165 4.157 4.320 0.003 0.000 0.204 109 K C 1.818 178.332 176.600 -0.144 0.000 1.048 109 K CA 1.306 57.591 56.287 -0.003 0.000 0.940 109 K CB -0.181 32.448 32.500 0.215 0.000 0.729 109 K HN 0.264 nan 8.250 nan 0.000 0.451 110 E N 0.646 120.770 120.200 -0.128 0.000 2.274 110 E HA -0.087 4.265 4.350 0.003 0.000 0.194 110 E C 1.816 178.277 176.600 -0.231 0.000 0.996 110 E CA 0.775 57.093 56.400 -0.137 0.000 0.840 110 E CB 0.104 29.752 29.700 -0.087 0.000 0.772 110 E HN 0.361 nan 8.360 nan 0.000 0.491 111 L N 0.383 121.384 121.223 -0.370 0.000 2.446 111 L HA -0.015 4.326 4.340 0.003 0.000 0.219 111 L C 2.131 178.687 176.870 -0.524 0.000 1.116 111 L CA -0.113 54.465 54.840 -0.437 0.000 0.844 111 L CB -0.171 41.576 42.059 -0.520 0.000 0.970 111 L HN 0.050 nan 8.230 nan 0.000 0.457 112 I N 1.020 121.206 120.570 -0.640 0.000 2.113 112 I HA -0.253 3.919 4.170 0.003 0.000 0.242 112 I C 0.018 175.895 176.117 -0.401 0.000 1.057 112 I CA 2.208 63.126 61.300 -0.636 0.000 1.314 112 I CB -2.397 35.257 38.000 -0.577 0.000 1.022 112 I HN 0.194 nan 8.210 nan 0.000 0.408 113 P HA -0.163 nan 4.420 nan 0.000 0.216 113 P C 1.438 178.627 177.300 -0.184 0.000 1.150 113 P CA 1.749 64.735 63.100 -0.189 0.000 0.837 113 P CB -0.041 31.575 31.700 -0.141 0.000 0.786 114 K N -1.543 118.732 120.400 -0.208 0.000 2.367 114 K HA 0.155 4.477 4.320 0.003 0.000 0.194 114 K C 0.357 176.849 176.600 -0.180 0.000 1.027 114 K CA -0.115 56.069 56.287 -0.172 0.000 1.075 114 K CB 0.050 32.459 32.500 -0.152 0.000 0.845 114 K HN 0.150 nan 8.250 nan 0.000 0.529 115 L N 2.363 123.431 121.223 -0.258 0.000 2.369 115 L HA 0.098 4.440 4.340 0.003 0.000 0.279 115 L C 1.597 178.349 176.870 -0.197 0.000 1.108 115 L CA -0.115 54.584 54.840 -0.235 0.000 0.852 115 L CB 0.740 42.548 42.059 -0.418 0.000 1.169 115 L HN 0.077 nan 8.230 nan 0.000 0.452 116 K N 4.130 124.491 120.400 -0.065 0.000 2.097 116 K HA -0.202 4.120 4.320 0.003 0.000 0.206 116 K C 1.873 178.476 176.600 0.005 0.000 1.049 116 K CA 1.671 57.940 56.287 -0.029 0.000 0.933 116 K CB -0.052 32.457 32.500 0.015 0.000 0.717 116 K HN 0.659 nan 8.250 nan 0.000 0.442 117 F N 0.825 120.752 119.950 -0.038 0.000 2.451 117 F HA 0.124 4.652 4.527 0.002 0.000 0.299 117 F C 0.479 176.279 175.800 0.001 0.000 1.101 117 F CA -0.008 57.985 58.000 -0.012 0.000 1.436 117 F CB -0.003 38.997 39.000 -0.000 0.000 1.074 117 F HN -0.215 nan 8.300 nan 0.000 0.553 118 I N 3.424 123.575 120.570 -0.698 0.000 2.269 118 I HA 0.062 4.234 4.170 0.003 0.000 0.293 118 I C 1.302 177.278 176.117 -0.236 0.000 1.106 118 I CA 0.177 61.140 61.300 -0.562 0.000 1.248 118 I CB 0.070 37.647 38.000 -0.704 0.000 1.444 118 I HN 0.285 nan 8.210 nan 0.000 0.497 119 T N 1.380 115.875 114.554 -0.098 0.000 3.054 119 T HA 0.018 4.370 4.350 0.003 0.000 0.259 119 T C 0.967 175.656 174.700 -0.018 0.000 1.092 119 T CA 0.188 62.262 62.100 -0.044 0.000 1.121 119 T CB 0.062 68.929 68.868 -0.002 0.000 0.912 119 T HN 0.346 nan 8.240 nan 0.000 0.489 120 N N 1.798 120.506 118.700 0.013 0.000 2.678 120 N HA 0.208 4.950 4.740 0.003 0.000 0.231 120 N C 0.733 176.297 175.510 0.090 0.000 1.038 120 N CA -0.368 52.715 53.050 0.055 0.000 0.932 120 N CB 0.847 39.387 38.487 0.088 0.000 1.176 120 N HN 0.091 nan 8.380 nan 0.000 0.511 121 K N 2.187 122.611 120.400 0.040 0.000 2.283 121 K HA -0.045 4.277 4.320 0.003 0.000 0.202 121 K C 1.042 177.738 176.600 0.161 0.000 1.048 121 K CA 0.968 57.278 56.287 0.039 0.000 0.948 121 K CB 0.422 32.908 32.500 -0.023 0.000 0.742 121 K HN 0.528 nan 8.250 nan 0.000 0.458 122 K N 0.180 120.662 120.400 0.138 0.000 2.099 122 K HA 0.058 4.380 4.320 0.003 0.000 0.203 122 K C 0.484 177.165 176.600 0.135 0.000 1.047 122 K CA 0.536 56.899 56.287 0.127 0.000 0.963 122 K CB 0.276 32.812 32.500 0.059 0.000 0.759 122 K HN -0.121 nan 8.250 nan 0.000 0.451 123 R N 0.878 121.444 120.500 0.109 0.000 2.358 123 R HA 0.107 4.448 4.340 0.003 0.000 0.309 123 R C 0.036 176.386 176.300 0.083 0.000 1.026 123 R CA -0.190 55.913 56.100 0.006 0.000 0.909 123 R CB 0.542 30.832 30.300 -0.015 0.000 1.153 123 R HN 0.485 nan 8.270 nan 0.000 0.515 124 W N 0.911 122.226 121.300 0.024 0.000 2.974 124 W HA 0.090 4.753 4.660 0.006 0.000 0.250 124 W C 0.898 177.450 176.519 0.055 0.000 1.074 124 W CA 0.082 57.447 57.345 0.034 0.000 1.410 124 W CB -0.516 28.964 29.460 0.034 0.000 0.846 124 W HN 0.337 nan 8.180 nan 0.000 0.680 125 S N 1.804 116.834 115.700 -1.117 0.000 2.365 125 S HA -0.009 4.463 4.470 0.003 0.000 0.221 125 S C 1.544 175.956 174.600 -0.313 0.000 1.037 125 S CA 2.326 59.890 58.200 -1.060 0.000 1.060 125 S CB -1.252 61.295 63.200 -1.087 0.000 0.974 125 S HN 0.294 nan 8.310 nan 0.000 0.427 130 G N 0.897 109.719 108.800 0.036 0.000 2.175 130 G HA2 -0.253 3.709 3.960 0.003 0.000 0.265 130 G HA3 -0.253 3.709 3.960 0.003 0.000 0.265 130 G C -0.348 174.598 174.900 0.078 0.000 0.979 130 G CA 1.166 46.320 45.100 0.089 0.000 0.663 130 G HN 0.895 nan 8.290 nan 0.000 0.533 131 K N -2.143 118.215 120.400 -0.070 0.000 2.464 131 K HA 0.845 5.167 4.320 0.003 0.000 0.253 131 K C 0.644 177.025 176.600 -0.365 0.000 0.933 131 K CA -0.350 55.795 56.287 -0.236 0.000 0.801 131 K CB 1.887 34.348 32.500 -0.065 0.000 1.271 131 K HN 0.527 nan 8.250 nan 0.000 0.430 132 A N 3.394 125.815 122.820 -0.664 0.000 2.081 132 A HA 0.243 4.565 4.320 0.003 0.000 0.214 132 A C 0.448 178.015 177.584 -0.029 0.000 1.158 132 A CA 0.451 52.281 52.037 -0.345 0.000 0.724 132 A CB -0.075 18.650 19.000 -0.458 0.000 0.826 132 A HN 0.740 nan 8.150 nan 0.000 0.463 133 M N -0.898 118.668 119.600 -0.055 0.000 2.484 133 M HA 0.475 4.957 4.480 0.003 0.000 0.289 133 M C -0.846 175.495 176.300 0.069 0.000 1.206 133 M CA -0.584 54.739 55.300 0.037 0.000 0.892 133 M CB 2.564 35.209 32.600 0.076 0.000 1.712 133 M HN 0.017 nan 8.290 nan 0.000 0.462 134 R N 2.063 122.617 120.500 0.090 0.000 2.564 134 R HA 0.347 4.689 4.340 0.003 0.000 0.284 134 R C -1.456 174.851 176.300 0.011 0.000 1.031 134 R CA -0.411 55.711 56.100 0.036 0.000 0.904 134 R CB 2.284 32.518 30.300 -0.110 0.000 1.199 134 R HN 0.920 nan 8.270 nan 0.000 0.443 135 E N 4.775 124.945 120.200 -0.050 0.000 2.366 135 E HA 0.330 4.682 4.350 0.003 0.000 0.266 135 E C -0.309 176.057 176.600 -0.391 0.000 1.051 135 E CA -0.417 55.740 56.400 -0.406 0.000 0.884 135 E CB 0.754 30.102 29.700 -0.586 0.000 1.006 135 E HN 0.540 nan 8.360 nan 0.000 0.417 136 I N 0.399 120.734 120.570 -0.392 0.000 2.934 136 I HA 0.625 4.797 4.170 0.003 0.000 0.306 136 I C -2.660 173.382 176.117 -0.124 0.000 1.110 136 I CA -2.986 58.114 61.300 -0.333 0.000 1.019 136 I CB 2.366 40.112 38.000 -0.424 0.000 1.227 136 I HN 0.374 nan 8.210 nan 0.000 0.434 137 P HA 0.106 nan 4.420 nan 0.000 0.277 137 P C 0.207 177.457 177.300 -0.084 0.000 1.240 137 P CA 0.012 63.108 63.100 -0.007 0.000 0.798 137 P CB 1.431 33.138 31.700 0.013 0.000 0.979 138 E N 1.738 121.861 120.200 -0.129 0.000 2.130 138 E HA -0.262 4.090 4.350 0.003 0.000 0.196 138 E C 1.622 178.085 176.600 -0.229 0.000 0.998 138 E CA 1.794 57.931 56.400 -0.437 0.000 0.806 138 E CB -0.022 29.581 29.700 -0.162 0.000 0.738 138 E HN 0.611 nan 8.360 nan 0.000 0.459 139 E N -0.102 120.036 120.200 -0.103 0.000 2.150 139 E HA -0.220 4.131 4.350 0.003 0.000 0.193 139 E C 1.361 177.921 176.600 -0.067 0.000 0.985 139 E CA 1.380 57.737 56.400 -0.072 0.000 0.814 139 E CB -0.106 29.569 29.700 -0.042 0.000 0.752 139 E HN 0.253 nan 8.360 nan 0.000 0.466 140 D N 0.150 120.530 120.400 -0.033 0.000 2.194 140 D HA -0.117 4.525 4.640 0.003 0.000 0.204 140 D C 1.644 177.936 176.300 -0.014 0.000 0.964 140 D CA 0.768 54.775 54.000 0.011 0.000 0.846 140 D CB -0.354 40.530 40.800 0.141 0.000 0.962 140 D HN 0.286 nan 8.370 nan 0.000 0.490 141 Y N 2.212 122.393 120.300 -0.197 0.000 2.181 141 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 141 Y C 1.948 177.755 175.900 -0.155 0.000 1.146 141 Y CA 1.556 59.526 58.100 -0.218 0.000 1.164 141 Y CB -0.016 38.111 38.460 -0.556 0.000 0.982 141 Y HN -0.194 nan 8.280 nan 0.000 0.515 142 K N -0.251 119.973 120.400 -0.294 0.000 2.057 142 K HA -0.197 4.125 4.320 0.003 0.000 0.207 142 K C 2.008 178.464 176.600 -0.241 0.000 1.049 142 K CA 1.609 57.718 56.287 -0.297 0.000 0.931 142 K CB -0.584 31.828 32.500 -0.148 0.000 0.714 142 K HN 0.333 nan 8.250 nan 0.000 0.440 143 L N 1.622 122.740 121.223 -0.175 0.000 2.042 143 L HA -0.177 4.165 4.340 0.003 0.000 0.210 143 L C 1.897 178.658 176.870 -0.181 0.000 1.076 143 L CA 1.604 56.353 54.840 -0.151 0.000 0.749 143 L CB -0.221 41.763 42.059 -0.125 0.000 0.893 143 L HN 0.143 nan 8.230 nan 0.000 0.432 144 I N -1.889 118.562 120.570 -0.197 0.000 2.162 144 I HA -0.226 3.946 4.170 0.003 0.000 0.238 144 I C 2.427 178.421 176.117 -0.204 0.000 1.076 144 I CA 1.299 62.462 61.300 -0.227 0.000 1.353 144 I CB -0.509 37.418 38.000 -0.121 0.000 1.063 144 I HN 0.092 nan 8.210 nan 0.000 0.408 145 V N 1.213 121.003 119.914 -0.207 0.000 2.688 145 V HA -0.176 3.946 4.120 0.003 0.000 0.256 145 V C 2.017 178.113 176.094 0.003 0.000 1.084 145 V CA 2.127 64.396 62.300 -0.052 0.000 1.103 145 V CB -0.603 30.914 31.823 -0.511 0.000 0.688 145 V HN 0.567 nan 8.190 nan 0.000 0.480 146 G N -0.586 108.157 108.800 -0.095 0.000 2.985 146 G HA2 0.003 3.965 3.960 0.003 0.000 0.209 146 G HA3 0.003 3.965 3.960 0.003 0.000 0.209 146 G C 0.775 175.660 174.900 -0.025 0.000 1.165 146 G CA -0.268 44.797 45.100 -0.057 0.000 0.776 146 G HN 0.509 nan 8.290 nan 0.000 0.541 147 N N 0.000 118.681 118.700 -0.032 0.000 1.763 147 N HA 0.000 4.742 4.740 0.003 0.000 0.220 147 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 147 N CB 0.000 38.319 38.487 -0.280 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667