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 3oop_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXRGYYDE ISFDVNTTAK KXHLFLXRSI ASYDVTPEQW SVLEGIEANE DATA SEQUENCE PISQKEIALW TKKDTPTVNR IVDVLLRKEL IVREIXXXXR RISLLSLTDK DATA SEQUENCE GRKETTELRD IVEASCEKXF AGVTRTDLEQ FTAILKNIST NIE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.603 174.600 0.006 0.000 1.055 -2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 -2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 -1 N N 2.746 121.440 118.700 -0.010 0.000 2.094 -1 N HA -0.073 4.667 4.740 0.000 0.000 0.191 -1 N C 0.972 176.443 175.510 -0.064 0.000 1.023 -1 N CA 1.722 54.754 53.050 -0.031 0.000 0.857 -1 N CB -0.068 38.399 38.487 -0.032 0.000 1.013 -1 N HN 0.754 nan 8.380 nan 0.000 0.426 3 G N 0.568 109.340 108.800 -0.047 0.000 2.476 3 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 3 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 3 G C 0.928 175.796 174.900 -0.054 0.000 1.164 3 G CA 1.339 46.368 45.100 -0.118 0.000 0.768 3 G HN 0.225 nan 8.290 nan 0.000 0.560 4 Y N -0.860 119.498 120.300 0.096 0.000 2.200 4 Y HA -0.044 4.506 4.550 0.000 0.000 0.290 4 Y C 2.469 178.442 175.900 0.122 0.000 1.137 4 Y CA 0.703 58.858 58.100 0.091 0.000 1.163 4 Y CB -1.014 37.499 38.460 0.088 0.000 0.988 4 Y HN 0.309 nan 8.280 nan 0.000 0.518 5 Y N 1.178 121.610 120.300 0.220 0.000 2.181 5 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 5 Y C 1.973 177.961 175.900 0.146 0.000 1.146 5 Y CA 1.844 60.054 58.100 0.182 0.000 1.164 5 Y CB -0.300 38.246 38.460 0.144 0.000 0.982 5 Y HN 0.066 nan 8.280 nan 0.000 0.515 6 D N 0.078 120.654 120.400 0.293 0.000 2.144 6 D HA -0.216 4.424 4.640 0.000 0.000 0.199 6 D C 2.031 178.407 176.300 0.126 0.000 0.984 6 D CA 1.609 55.729 54.000 0.199 0.000 0.834 6 D CB -0.386 40.496 40.800 0.137 0.000 0.955 6 D HN 0.603 nan 8.370 nan 0.000 0.465 7 E N 0.278 120.540 120.200 0.103 0.000 2.077 7 E HA -0.161 4.189 4.350 0.000 0.000 0.193 7 E C 2.227 178.885 176.600 0.097 0.000 0.989 7 E CA 0.689 57.151 56.400 0.104 0.000 0.800 7 E CB -0.105 29.656 29.700 0.101 0.000 0.746 7 E HN 0.244 nan 8.360 nan 0.000 0.452 8 I N 0.609 121.182 120.570 0.005 0.000 2.179 8 I HA -0.259 3.911 4.170 0.000 0.000 0.242 8 I C 2.542 178.597 176.117 -0.103 0.000 1.088 8 I CA 0.984 62.220 61.300 -0.106 0.000 1.357 8 I CB -0.191 37.675 38.000 -0.224 0.000 1.051 8 I HN 0.088 nan 8.210 nan 0.000 0.409 9 S N 0.698 116.332 115.700 -0.109 0.000 2.365 9 S HA -0.250 4.220 4.470 0.000 0.000 0.225 9 S C 1.888 176.522 174.600 0.056 0.000 1.039 9 S CA 1.750 59.940 58.200 -0.016 0.000 1.033 9 S CB -0.554 62.696 63.200 0.084 0.000 0.887 9 S HN 0.432 nan 8.310 nan 0.000 0.447 10 F N 2.592 122.527 119.950 -0.024 0.000 2.102 10 F HA -0.144 4.384 4.527 0.000 0.000 0.298 10 F C 1.842 177.626 175.800 -0.028 0.000 1.105 10 F CA 1.590 59.581 58.000 -0.013 0.000 1.239 10 F CB -0.381 38.616 39.000 -0.005 0.000 0.991 10 F HN 0.077 nan 8.300 nan 0.000 0.474 11 D N 0.157 120.564 120.400 0.012 0.000 2.144 11 D HA -0.143 4.497 4.640 0.000 0.000 0.200 11 D C 2.544 178.747 176.300 -0.161 0.000 0.978 11 D CA 1.835 55.779 54.000 -0.093 0.000 0.833 11 D CB -0.708 40.088 40.800 -0.007 0.000 0.961 11 D HN 0.369 nan 8.370 nan 0.000 0.470 12 V N -0.330 119.506 119.914 -0.130 0.000 2.407 12 V HA -0.175 3.946 4.120 0.000 0.000 0.248 12 V C 1.780 177.802 176.094 -0.119 0.000 1.055 12 V CA 1.502 63.735 62.300 -0.112 0.000 1.049 12 V CB -0.518 31.263 31.823 -0.070 0.000 0.662 12 V HN 0.031 nan 8.190 nan 0.000 0.455 13 N N 1.436 120.042 118.700 -0.156 0.000 2.171 13 N HA -0.111 4.629 4.740 0.000 0.000 0.184 13 N C 2.171 177.551 175.510 -0.217 0.000 1.021 13 N CA 2.396 55.350 53.050 -0.160 0.000 0.854 13 N CB -0.628 37.771 38.487 -0.147 0.000 0.994 13 N HN 0.820 nan 8.380 nan 0.000 0.426 14 T N -1.416 112.918 114.554 -0.367 0.000 2.821 14 T HA -0.062 4.288 4.350 0.000 0.000 0.267 14 T C 1.952 176.538 174.700 -0.190 0.000 1.046 14 T CA 1.549 63.445 62.100 -0.339 0.000 1.139 14 T CB -0.780 67.775 68.868 -0.521 0.000 0.871 14 T HN 0.036 nan 8.240 nan 0.000 0.454 15 T N 2.050 116.500 114.554 -0.172 0.000 2.821 15 T HA 0.181 4.531 4.350 0.000 0.000 0.267 15 T C 2.500 177.144 174.700 -0.093 0.000 1.046 15 T CA 1.075 63.098 62.100 -0.128 0.000 1.139 15 T CB -0.792 67.997 68.868 -0.132 0.000 0.871 15 T HN 0.599 nan 8.240 nan 0.000 0.454 16 A N 2.029 124.803 122.820 -0.077 0.000 1.908 16 A HA -0.167 4.154 4.320 0.000 0.000 0.218 16 A C 2.277 179.863 177.584 0.003 0.000 1.181 16 A CA 1.617 53.636 52.037 -0.030 0.000 0.627 16 A CB -0.456 18.526 19.000 -0.030 0.000 0.818 16 A HN 0.440 nan 8.150 nan 0.000 0.445 17 K N 0.114 120.502 120.400 -0.021 0.000 2.057 17 K HA -0.081 4.239 4.320 0.000 0.000 0.207 17 K C 0.761 177.395 176.600 0.056 0.000 1.049 17 K CA 0.951 57.251 56.287 0.020 0.000 0.931 17 K CB -0.153 32.335 32.500 -0.019 0.000 0.714 17 K HN 0.430 nan 8.250 nan 0.000 0.440 21 L N 0.245 121.485 121.223 0.029 0.000 2.042 21 L HA -0.109 4.231 4.340 0.000 0.000 0.210 21 L C 2.085 178.954 176.870 -0.001 0.000 1.076 21 L CA 1.950 56.777 54.840 -0.022 0.000 0.749 21 L CB -0.521 41.566 42.059 0.047 0.000 0.893 21 L HN 0.231 nan 8.230 nan 0.000 0.432 22 F N 0.547 120.450 119.950 -0.078 0.000 2.102 22 F HA -0.112 4.415 4.527 0.001 0.000 0.298 22 F C 1.484 177.237 175.800 -0.079 0.000 1.105 22 F CA 0.803 58.761 58.000 -0.070 0.000 1.239 22 F CB -0.126 38.835 39.000 -0.066 0.000 0.991 22 F HN -0.204 nan 8.300 nan 0.000 0.474 26 S N 1.678 117.190 115.700 -0.313 0.000 2.419 26 S HA -0.075 4.395 4.470 0.000 0.000 0.233 26 S C 1.654 176.161 174.600 -0.156 0.000 1.016 26 S CA 1.236 59.267 58.200 -0.282 0.000 0.974 26 S CB -0.360 62.629 63.200 -0.352 0.000 0.786 26 S HN 0.504 nan 8.310 nan 0.000 0.492 27 I N -2.395 118.074 120.570 -0.169 0.000 3.927 27 I HA 0.645 4.815 4.170 0.000 0.000 0.332 27 I C 1.808 177.959 176.117 0.058 0.000 1.485 27 I CA -0.074 61.171 61.300 -0.091 0.000 1.131 27 I CB -0.103 37.642 38.000 -0.425 0.000 1.092 27 I HN 0.176 nan 8.210 nan 0.000 0.410 28 A N 1.402 124.219 122.820 -0.005 0.000 1.978 28 A HA -0.140 4.180 4.320 0.000 0.000 0.220 28 A C 2.311 179.894 177.584 -0.000 0.000 1.170 28 A CA 2.240 54.269 52.037 -0.013 0.000 0.636 28 A CB -0.602 18.373 19.000 -0.043 0.000 0.810 28 A HN 0.532 nan 8.150 nan 0.000 0.448 29 S N -1.680 114.011 115.700 -0.015 0.000 2.558 29 S HA 0.188 4.658 4.470 0.000 0.000 0.217 29 S C 0.050 174.513 174.600 -0.229 0.000 0.975 29 S CA -0.174 57.939 58.200 -0.144 0.000 0.912 29 S CB -0.271 62.788 63.200 -0.235 0.000 0.776 29 S HN 0.569 nan 8.310 nan 0.000 0.526 30 Y N 1.533 121.780 120.300 -0.087 0.000 2.300 30 Y HA 0.164 4.714 4.550 0.000 0.000 0.328 30 Y C 1.597 177.465 175.900 -0.054 0.000 1.270 30 Y CA -0.642 57.410 58.100 -0.080 0.000 1.352 30 Y CB 0.401 38.789 38.460 -0.119 0.000 1.286 30 Y HN 0.008 nan 8.280 nan 0.000 0.536 31 D N 0.012 120.479 120.400 0.111 0.000 2.144 31 D HA -0.100 4.540 4.640 0.000 0.000 0.200 31 D C -0.184 176.160 176.300 0.074 0.000 0.978 31 D CA 0.658 54.696 54.000 0.062 0.000 0.833 31 D CB 0.146 40.976 40.800 0.050 0.000 0.961 31 D HN 0.183 nan 8.370 nan 0.000 0.470 32 V N 1.892 121.864 119.914 0.096 0.000 2.479 32 V HA 0.130 4.250 4.120 0.000 0.000 0.281 32 V C 0.957 177.105 176.094 0.090 0.000 1.031 32 V CA 0.179 62.538 62.300 0.097 0.000 1.038 32 V CB 0.509 32.401 31.823 0.115 0.000 0.981 32 V HN 0.345 nan 8.190 nan 0.000 0.478 33 T N 4.102 118.714 114.554 0.095 0.000 2.828 33 T HA 0.260 4.610 4.350 0.000 0.000 0.290 33 T C -1.539 173.244 174.700 0.138 0.000 1.019 33 T CA -1.591 60.563 62.100 0.090 0.000 1.031 33 T CB 1.225 70.138 68.868 0.075 0.000 1.001 33 T HN 0.417 nan 8.240 nan 0.000 0.531 34 P HA -0.173 nan 4.420 nan 0.000 0.215 34 P C 1.530 178.964 177.300 0.223 0.000 1.157 34 P CA 1.704 64.915 63.100 0.184 0.000 0.874 34 P CB -0.058 31.715 31.700 0.122 0.000 0.790 35 E N -0.084 120.207 120.200 0.153 0.000 2.150 35 E HA -0.211 4.139 4.350 0.000 0.000 0.193 35 E C 1.965 178.637 176.600 0.119 0.000 0.985 35 E CA 0.877 57.351 56.400 0.124 0.000 0.814 35 E CB -0.877 28.876 29.700 0.088 0.000 0.752 35 E HN 0.278 nan 8.360 nan 0.000 0.466 36 Q N 0.053 119.934 119.800 0.135 0.000 2.119 36 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 36 Q C 1.844 177.956 176.000 0.185 0.000 0.972 36 Q CA 1.513 57.394 55.803 0.131 0.000 0.847 36 Q CB -0.321 28.491 28.738 0.124 0.000 0.903 36 Q HN 0.548 nan 8.270 nan 0.000 0.433 37 W N 0.836 122.155 121.300 0.032 0.000 2.381 37 W HA -0.175 4.485 4.660 0.000 0.000 0.301 37 W C 1.731 178.282 176.519 0.053 0.000 1.205 37 W CA 1.349 58.711 57.345 0.028 0.000 1.285 37 W CB -0.007 29.462 29.460 0.016 0.000 1.133 37 W HN 0.095 nan 8.180 nan 0.000 0.521 38 S N 1.056 116.727 115.700 -0.049 0.000 2.365 38 S HA -0.229 4.241 4.470 0.000 0.000 0.225 38 S C 1.737 176.257 174.600 -0.134 0.000 1.039 38 S CA 1.935 60.050 58.200 -0.140 0.000 1.033 38 S CB -0.831 62.384 63.200 0.025 0.000 0.887 38 S HN 0.178 nan 8.310 nan 0.000 0.447 39 V N 1.782 121.662 119.914 -0.057 0.000 2.323 39 V HA -0.097 4.023 4.120 0.000 0.000 0.244 39 V C 2.219 178.241 176.094 -0.121 0.000 1.041 39 V CA 1.319 63.588 62.300 -0.052 0.000 1.025 39 V CB -0.652 31.167 31.823 -0.007 0.000 0.656 39 V HN 0.392 nan 8.190 nan 0.000 0.451 40 L N -0.052 121.104 121.223 -0.112 0.000 2.012 40 L HA -0.214 4.126 4.340 0.000 0.000 0.210 40 L C 2.827 179.531 176.870 -0.276 0.000 1.073 40 L CA 1.997 56.766 54.840 -0.118 0.000 0.748 40 L CB -0.552 41.529 42.059 0.037 0.000 0.891 40 L HN 0.421 nan 8.230 nan 0.000 0.431 41 E N 0.232 120.083 120.200 -0.582 0.000 2.085 41 E HA -0.207 4.143 4.350 0.000 0.000 0.194 41 E C 1.976 178.346 176.600 -0.383 0.000 0.994 41 E CA 1.553 57.546 56.400 -0.678 0.000 0.801 41 E CB -0.150 28.869 29.700 -1.136 0.000 0.743 41 E HN 0.512 nan 8.360 nan 0.000 0.453 42 G N 1.305 109.905 108.800 -0.333 0.000 2.418 42 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 42 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 42 G C 1.832 176.379 174.900 -0.589 0.000 1.158 42 G CA 0.871 45.623 45.100 -0.579 0.000 0.771 42 G HN 0.279 nan 8.290 nan 0.000 0.545 43 I N 0.288 120.651 120.570 -0.345 0.000 2.179 43 I HA -0.147 4.024 4.170 0.000 0.000 0.242 43 I C 2.745 178.715 176.117 -0.245 0.000 1.088 43 I CA 1.277 62.420 61.300 -0.261 0.000 1.357 43 I CB -0.211 37.695 38.000 -0.156 0.000 1.051 43 I HN 0.145 nan 8.210 nan 0.000 0.409 44 E N 1.658 121.730 120.200 -0.214 0.000 2.085 44 E HA -0.256 4.094 4.350 0.000 0.000 0.194 44 E C 2.154 178.640 176.600 -0.190 0.000 0.994 44 E CA 1.832 58.137 56.400 -0.157 0.000 0.801 44 E CB -0.025 29.610 29.700 -0.109 0.000 0.743 44 E HN 0.477 nan 8.360 nan 0.000 0.453 45 A N 0.460 123.109 122.820 -0.284 0.000 2.119 45 A HA -0.058 4.263 4.320 0.000 0.000 0.217 45 A C 1.635 179.006 177.584 -0.355 0.000 1.153 45 A CA 1.036 52.897 52.037 -0.295 0.000 0.692 45 A CB -0.051 18.749 19.000 -0.333 0.000 0.799 45 A HN 0.237 nan 8.150 nan 0.000 0.458 46 N N -0.266 118.190 118.700 -0.407 0.000 2.143 46 N HA 0.043 4.783 4.740 0.000 0.000 0.222 46 N C -0.507 174.874 175.510 -0.216 0.000 1.264 46 N CA 0.078 52.917 53.050 -0.351 0.000 0.897 46 N CB 0.502 38.685 38.487 -0.507 0.000 1.092 46 N HN 0.799 nan 8.380 nan 0.000 0.516 47 E N 2.332 122.424 120.200 -0.181 0.000 2.413 47 E HA 0.195 4.545 4.350 0.000 0.000 0.263 47 E C -2.429 174.117 176.600 -0.089 0.000 1.015 47 E CA -1.233 55.092 56.400 -0.124 0.000 0.916 47 E CB -0.118 29.521 29.700 -0.102 0.000 0.947 47 E HN -0.061 nan 8.360 nan 0.000 0.440 48 P HA 0.239 nan 4.420 nan 0.000 0.275 48 P C -0.910 176.342 177.300 -0.080 0.000 1.227 48 P CA -0.218 62.840 63.100 -0.069 0.000 0.781 48 P CB 0.628 32.299 31.700 -0.048 0.000 0.906 49 I N 0.864 121.381 120.570 -0.087 0.000 2.686 49 I HA 0.353 4.523 4.170 0.000 0.000 0.295 49 I C -0.184 175.894 176.117 -0.064 0.000 1.114 49 I CA -0.815 60.430 61.300 -0.092 0.000 1.038 49 I CB 2.013 39.922 38.000 -0.152 0.000 1.238 49 I HN 0.425 nan 8.210 nan 0.000 0.420 50 S N 4.602 120.275 115.700 -0.045 0.000 2.592 50 S HA 0.174 4.644 4.470 0.000 0.000 0.271 50 S C 0.682 175.268 174.600 -0.023 0.000 1.326 50 S CA -0.187 57.996 58.200 -0.028 0.000 1.024 50 S CB 1.671 64.862 63.200 -0.015 0.000 0.921 50 S HN 0.851 nan 8.310 nan 0.000 0.527 51 Q N 0.868 120.659 119.800 -0.015 0.000 2.124 51 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 51 Q C 2.182 178.184 176.000 0.004 0.000 0.977 51 Q CA 1.558 57.356 55.803 -0.008 0.000 0.850 51 Q CB -0.151 28.584 28.738 -0.005 0.000 0.901 51 Q HN 0.852 nan 8.270 nan 0.000 0.429 52 K N 0.345 120.748 120.400 0.006 0.000 2.032 52 K HA -0.217 4.103 4.320 0.000 0.000 0.209 52 K C 1.628 178.244 176.600 0.027 0.000 1.048 52 K CA 1.478 57.774 56.287 0.014 0.000 0.927 52 K CB 0.072 32.579 32.500 0.011 0.000 0.712 52 K HN 0.130 nan 8.250 nan 0.000 0.441 53 E N 0.689 120.903 120.200 0.024 0.000 2.204 53 E HA -0.127 4.223 4.350 0.000 0.000 0.194 53 E C 2.047 178.694 176.600 0.078 0.000 0.989 53 E CA 0.503 56.931 56.400 0.047 0.000 0.824 53 E CB -0.017 29.699 29.700 0.026 0.000 0.756 53 E HN 0.374 nan 8.360 nan 0.000 0.477 54 I N 1.062 121.654 120.570 0.037 0.000 2.315 54 I HA -0.195 3.975 4.170 0.000 0.000 0.248 54 I C 2.357 178.539 176.117 0.107 0.000 1.117 54 I CA 0.842 62.175 61.300 0.054 0.000 1.404 54 I CB -1.237 36.757 38.000 -0.011 0.000 1.071 54 I HN -0.065 nan 8.210 nan 0.000 0.419 55 A N 0.860 123.721 122.820 0.068 0.000 1.873 55 A HA -0.227 4.093 4.320 0.000 0.000 0.218 55 A C 2.250 179.877 177.584 0.072 0.000 1.193 55 A CA 1.613 53.685 52.037 0.060 0.000 0.629 55 A CB -0.899 18.124 19.000 0.037 0.000 0.826 55 A HN 0.316 nan 8.150 nan 0.000 0.447 56 L N -1.544 119.729 121.223 0.083 0.000 2.017 56 L HA -0.182 4.159 4.340 0.000 0.000 0.208 56 L C 2.428 179.357 176.870 0.099 0.000 1.073 56 L CA 1.678 56.563 54.840 0.075 0.000 0.745 56 L CB -0.876 41.229 42.059 0.076 0.000 0.894 56 L HN 0.749 nan 8.230 nan 0.000 0.432 57 W N 0.576 121.857 121.300 -0.032 0.000 2.338 57 W HA -0.251 4.409 4.660 0.000 0.000 0.304 57 W C 2.225 178.716 176.519 -0.045 0.000 1.212 57 W CA 2.404 59.725 57.345 -0.040 0.000 1.264 57 W CB -0.294 29.136 29.460 -0.050 0.000 1.142 57 W HN 0.426 nan 8.180 nan 0.000 0.512 58 T N -1.809 112.856 114.554 0.185 0.000 3.065 58 T HA 0.113 4.463 4.350 0.000 0.000 0.252 58 T C 0.893 175.596 174.700 0.004 0.000 1.099 58 T CA 0.509 62.660 62.100 0.086 0.000 1.063 58 T CB -0.152 68.786 68.868 0.116 0.000 0.948 58 T HN 0.137 nan 8.240 nan 0.000 0.506 59 K N 1.018 121.420 120.400 0.003 0.000 3.162 59 K HA -0.139 4.181 4.320 0.000 0.000 0.268 59 K C -0.682 175.919 176.600 0.003 0.000 1.062 59 K CA 0.491 56.771 56.287 -0.011 0.000 0.769 59 K CB -1.321 31.153 32.500 -0.044 0.000 1.274 59 K HN 0.544 nan 8.250 nan 0.000 0.478 60 K N 0.853 121.265 120.400 0.020 0.000 2.281 60 K HA 0.230 4.550 4.320 0.000 0.000 0.242 60 K C -0.271 176.341 176.600 0.020 0.000 0.971 60 K CA -1.030 55.269 56.287 0.021 0.000 0.834 60 K CB 1.248 33.766 32.500 0.029 0.000 1.181 60 K HN 0.140 nan 8.250 nan 0.000 0.435 61 D N -0.382 120.028 120.400 0.017 0.000 2.354 61 D HA 0.044 4.684 4.640 0.000 0.000 0.247 61 D C 0.617 176.927 176.300 0.017 0.000 1.138 61 D CA -0.350 53.659 54.000 0.015 0.000 0.958 61 D CB 0.493 41.301 40.800 0.012 0.000 1.144 61 D HN 0.413 nan 8.370 nan 0.000 0.458 62 T N 0.520 115.083 114.554 0.015 0.000 2.624 62 T HA -0.120 4.230 4.350 0.000 0.000 0.268 62 T C -0.971 173.737 174.700 0.013 0.000 1.041 62 T CA 2.051 64.159 62.100 0.013 0.000 1.159 62 T CB -1.233 67.641 68.868 0.011 0.000 0.863 62 T HN 0.487 nan 8.240 nan 0.000 0.434 63 P HA -0.045 nan 4.420 nan 0.000 0.215 63 P C 1.652 178.961 177.300 0.015 0.000 1.153 63 P CA 1.245 64.353 63.100 0.012 0.000 0.853 63 P CB -0.312 31.395 31.700 0.012 0.000 0.788 64 T N -0.769 113.795 114.554 0.017 0.000 2.737 64 T HA -0.090 4.260 4.350 0.000 0.000 0.265 64 T C 1.860 176.573 174.700 0.022 0.000 1.038 64 T CA 1.227 63.340 62.100 0.021 0.000 1.144 64 T CB -1.025 67.856 68.868 0.023 0.000 0.866 64 T HN -0.119 nan 8.240 nan 0.000 0.434 65 V N 2.411 122.338 119.914 0.021 0.000 2.343 65 V HA -0.170 3.950 4.120 0.000 0.000 0.247 65 V C 2.573 178.676 176.094 0.015 0.000 1.051 65 V CA 1.389 63.701 62.300 0.020 0.000 1.036 65 V CB -0.585 31.250 31.823 0.020 0.000 0.654 65 V HN 0.501 nan 8.190 nan 0.000 0.451 66 N N 0.097 118.804 118.700 0.013 0.000 2.104 66 N HA -0.231 4.509 4.740 0.000 0.000 0.190 66 N C 2.100 177.618 175.510 0.012 0.000 1.024 66 N CA 1.893 54.949 53.050 0.010 0.000 0.853 66 N CB -0.197 38.296 38.487 0.009 0.000 1.008 66 N HN 0.471 nan 8.380 nan 0.000 0.424 67 R N 0.881 121.390 120.500 0.015 0.000 2.073 67 R HA -0.041 4.299 4.340 0.000 0.000 0.234 67 R C 2.325 178.637 176.300 0.020 0.000 1.134 67 R CA 1.135 57.245 56.100 0.017 0.000 0.952 67 R CB -0.243 30.068 30.300 0.019 0.000 0.850 67 R HN 0.168 nan 8.270 nan 0.000 0.433 68 I N 0.394 120.977 120.570 0.023 0.000 2.252 68 I HA -0.232 3.938 4.170 0.000 0.000 0.245 68 I C 2.311 178.441 176.117 0.022 0.000 1.102 68 I CA 0.840 62.156 61.300 0.027 0.000 1.385 68 I CB -0.167 37.852 38.000 0.033 0.000 1.064 68 I HN 0.043 nan 8.210 nan 0.000 0.414 69 V N 0.979 120.902 119.914 0.014 0.000 2.332 69 V HA -0.326 3.794 4.120 0.000 0.000 0.248 69 V C 2.098 178.197 176.094 0.010 0.000 1.055 69 V CA 2.083 64.388 62.300 0.008 0.000 1.038 69 V CB -0.697 31.128 31.823 0.002 0.000 0.651 69 V HN 0.422 nan 8.190 nan 0.000 0.450 70 D N -0.081 120.326 120.400 0.011 0.000 2.123 70 D HA -0.138 4.502 4.640 0.000 0.000 0.196 70 D C 2.152 178.461 176.300 0.015 0.000 0.992 70 D CA 1.369 55.376 54.000 0.011 0.000 0.833 70 D CB -0.350 40.456 40.800 0.011 0.000 0.954 70 D HN 0.353 nan 8.370 nan 0.000 0.455 71 V N 1.044 120.969 119.914 0.019 0.000 2.343 71 V HA -0.196 3.924 4.120 0.000 0.000 0.247 71 V C 2.620 178.729 176.094 0.025 0.000 1.051 71 V CA 1.078 63.392 62.300 0.023 0.000 1.036 71 V CB -0.435 31.406 31.823 0.029 0.000 0.654 71 V HN 0.198 nan 8.190 nan 0.000 0.451 72 L N -0.891 120.347 121.223 0.026 0.000 2.141 72 L HA -0.140 4.200 4.340 0.000 0.000 0.209 72 L C 2.379 179.260 176.870 0.019 0.000 1.094 72 L CA 1.233 56.089 54.840 0.026 0.000 0.763 72 L CB -0.490 41.584 42.059 0.025 0.000 0.908 72 L HN 0.303 nan 8.230 nan 0.000 0.437 73 L N -0.551 120.680 121.223 0.013 0.000 2.017 73 L HA -0.204 4.136 4.340 0.000 0.000 0.208 73 L C 2.895 179.772 176.870 0.011 0.000 1.073 73 L CA 1.169 56.014 54.840 0.009 0.000 0.745 73 L CB -0.511 41.551 42.059 0.006 0.000 0.894 73 L HN 0.246 nan 8.230 nan 0.000 0.432 74 R N 0.902 121.410 120.500 0.013 0.000 2.096 74 R HA -0.170 4.170 4.340 0.000 0.000 0.235 74 R C 1.911 178.220 176.300 0.015 0.000 1.127 74 R CA 1.412 57.520 56.100 0.013 0.000 0.968 74 R CB -0.023 30.286 30.300 0.014 0.000 0.861 74 R HN 0.322 nan 8.270 nan 0.000 0.440 75 K N 0.794 121.206 120.400 0.020 0.000 2.525 75 K HA -0.021 4.299 4.320 0.000 0.000 0.192 75 K C -0.291 176.322 176.600 0.022 0.000 1.029 75 K CA 0.281 56.583 56.287 0.023 0.000 1.029 75 K CB 0.226 32.745 32.500 0.032 0.000 0.814 75 K HN 0.192 nan 8.250 nan 0.000 0.503 76 E N 0.117 120.327 120.200 0.017 0.000 2.360 76 E HA -0.239 4.112 4.350 0.000 0.000 0.238 76 E C 0.339 176.949 176.600 0.017 0.000 1.186 76 E CA 0.562 56.971 56.400 0.014 0.000 0.719 76 E CB -1.880 27.827 29.700 0.012 0.000 1.236 76 E HN 0.428 nan 8.360 nan 0.000 0.386 77 L N -0.600 120.635 121.223 0.020 0.000 2.515 77 L HA 0.292 4.632 4.340 0.000 0.000 0.223 77 L C 1.458 178.336 176.870 0.014 0.000 1.079 77 L CA 0.486 55.341 54.840 0.025 0.000 0.857 77 L CB 0.142 42.225 42.059 0.039 0.000 1.050 77 L HN 0.251 nan 8.230 nan 0.000 0.476 78 I N -4.326 116.249 120.570 0.007 0.000 3.174 78 I HA 0.682 4.852 4.170 0.000 0.000 0.313 78 I C -1.202 174.912 176.117 -0.005 0.000 1.155 78 I CA -0.965 60.333 61.300 -0.004 0.000 0.977 78 I CB 2.754 40.747 38.000 -0.011 0.000 1.248 78 I HN -0.347 nan 8.210 nan 0.000 0.453 79 V N 2.464 122.372 119.914 -0.011 0.000 2.735 79 V HA 0.606 4.726 4.120 0.000 0.000 0.310 79 V C -0.956 175.130 176.094 -0.014 0.000 1.061 79 V CA -0.624 61.670 62.300 -0.010 0.000 0.913 79 V CB 2.226 34.043 31.823 -0.009 0.000 1.005 79 V HN 0.897 nan 8.190 nan 0.000 0.428 80 R N 4.424 124.918 120.500 -0.011 0.000 2.360 80 R HA 0.615 4.955 4.340 0.000 0.000 0.318 80 R C -0.729 175.564 176.300 -0.011 0.000 0.950 80 R CA -0.338 55.754 56.100 -0.012 0.000 0.837 80 R CB 1.081 31.376 30.300 -0.010 0.000 1.165 80 R HN 0.848 nan 8.270 nan 0.000 0.458 81 E N 3.615 123.807 120.200 -0.013 0.000 2.369 81 E HA 0.204 4.554 4.350 0.000 0.000 0.270 81 E C -0.604 175.989 176.600 -0.012 0.000 0.909 81 E CA -1.124 55.269 56.400 -0.011 0.000 0.775 81 E CB 2.311 32.004 29.700 -0.012 0.000 1.270 81 E HN 0.397 nan 8.360 nan 0.000 0.445 88 R N 1.522 122.019 120.500 -0.004 0.000 3.301 88 R HA 0.344 4.684 4.340 0.000 0.000 0.286 88 R C -0.034 176.264 176.300 -0.004 0.000 1.386 88 R CA -0.055 56.043 56.100 -0.004 0.000 1.607 88 R CB -0.272 30.026 30.300 -0.003 0.000 1.305 88 R HN 0.409 nan 8.270 nan 0.000 0.637 89 I N -2.576 117.991 120.570 -0.005 0.000 3.264 89 I HA 0.567 4.737 4.170 0.000 0.000 0.309 89 I C 0.123 176.235 176.117 -0.008 0.000 1.099 89 I CA -1.129 60.167 61.300 -0.006 0.000 0.989 89 I CB 2.089 40.086 38.000 -0.005 0.000 1.250 89 I HN -0.036 nan 8.210 nan 0.000 0.478 90 S N 2.595 118.290 115.700 -0.009 0.000 2.433 90 S HA 0.719 5.189 4.470 0.000 0.000 0.310 90 S C -0.751 173.839 174.600 -0.016 0.000 1.097 90 S CA -0.707 57.487 58.200 -0.011 0.000 1.103 90 S CB 0.586 63.781 63.200 -0.009 0.000 0.992 90 S HN 0.577 nan 8.310 nan 0.000 0.469 91 L N 3.483 124.695 121.223 -0.020 0.000 2.325 91 L HA 0.583 4.923 4.340 0.000 0.000 0.278 91 L C -0.562 176.290 176.870 -0.031 0.000 1.023 91 L CA -0.959 53.864 54.840 -0.028 0.000 0.811 91 L CB 1.398 43.440 42.059 -0.029 0.000 1.249 91 L HN 0.555 nan 8.230 nan 0.000 0.431 92 L N 2.361 123.559 121.223 -0.042 0.000 2.317 92 L HA 0.694 5.034 4.340 0.000 0.000 0.281 92 L C 0.003 176.840 176.870 -0.055 0.000 1.024 92 L CA -0.222 54.592 54.840 -0.044 0.000 0.810 92 L CB 1.808 43.838 42.059 -0.048 0.000 1.240 92 L HN 0.746 nan 8.230 nan 0.000 0.427 93 S N 1.823 117.495 115.700 -0.046 0.000 2.638 93 S HA 0.696 5.166 4.470 0.000 0.000 0.274 93 S C -0.835 173.743 174.600 -0.037 0.000 1.157 93 S CA -1.080 57.091 58.200 -0.049 0.000 0.826 93 S CB 1.305 64.480 63.200 -0.042 0.000 1.139 93 S HN 0.416 nan 8.310 nan 0.000 0.474 94 L N 2.186 123.387 121.223 -0.036 0.000 2.395 94 L HA 0.458 4.798 4.340 0.000 0.000 0.269 94 L C 1.174 178.038 176.870 -0.011 0.000 1.133 94 L CA -0.609 54.219 54.840 -0.020 0.000 0.812 94 L CB 1.052 43.100 42.059 -0.018 0.000 1.125 94 L HN 1.002 nan 8.230 nan 0.000 0.452 95 T N -2.902 111.650 114.554 -0.003 0.000 2.788 95 T HA 0.096 4.446 4.350 0.000 0.000 0.280 95 T C 0.726 175.429 174.700 0.004 0.000 0.984 95 T CA -0.766 61.335 62.100 0.001 0.000 0.972 95 T CB 1.007 69.878 68.868 0.005 0.000 1.039 95 T HN 0.500 nan 8.240 nan 0.000 0.530 96 D N -0.076 120.327 120.400 0.005 0.000 2.133 96 D HA -0.118 4.522 4.640 0.000 0.000 0.195 96 D C 1.891 178.199 176.300 0.013 0.000 0.997 96 D CA 1.401 55.406 54.000 0.008 0.000 0.840 96 D CB -0.177 40.627 40.800 0.006 0.000 0.947 96 D HN 0.709 nan 8.370 nan 0.000 0.452 97 K N 0.286 120.695 120.400 0.015 0.000 2.057 97 K HA -0.092 4.229 4.320 0.000 0.000 0.207 97 K C 2.139 178.756 176.600 0.029 0.000 1.049 97 K CA 1.424 57.723 56.287 0.021 0.000 0.931 97 K CB -0.328 32.184 32.500 0.021 0.000 0.714 97 K HN 0.134 nan 8.250 nan 0.000 0.440 98 G N 1.020 109.836 108.800 0.027 0.000 2.440 98 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 98 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 98 G C 1.575 176.499 174.900 0.040 0.000 1.154 98 G CA 0.779 45.900 45.100 0.036 0.000 0.767 98 G HN 0.306 nan 8.290 nan 0.000 0.552 99 R N 0.461 120.976 120.500 0.026 0.000 2.081 99 R HA -0.033 4.308 4.340 0.000 0.000 0.235 99 R C 2.514 178.833 176.300 0.033 0.000 1.131 99 R CA 1.722 57.837 56.100 0.026 0.000 0.960 99 R CB -0.262 30.046 30.300 0.013 0.000 0.856 99 R HN 0.383 nan 8.270 nan 0.000 0.436 100 K N 0.583 121.000 120.400 0.028 0.000 2.009 100 K HA -0.189 4.131 4.320 0.000 0.000 0.210 100 K C 1.729 178.346 176.600 0.029 0.000 1.049 100 K CA 1.933 58.235 56.287 0.026 0.000 0.929 100 K CB -0.016 32.498 32.500 0.023 0.000 0.714 100 K HN 0.258 nan 8.250 nan 0.000 0.440 101 E N -0.248 119.976 120.200 0.039 0.000 2.106 101 E HA -0.142 4.209 4.350 0.000 0.000 0.192 101 E C 2.048 178.672 176.600 0.040 0.000 0.984 101 E CA 1.755 58.176 56.400 0.035 0.000 0.806 101 E CB -0.096 29.636 29.700 0.054 0.000 0.750 101 E HN 0.609 nan 8.360 nan 0.000 0.458 102 T N -1.058 113.562 114.554 0.110 0.000 2.821 102 T HA -0.110 4.240 4.350 0.000 0.000 0.267 102 T C 2.112 176.903 174.700 0.153 0.000 1.046 102 T CA 1.547 63.786 62.100 0.232 0.000 1.139 102 T CB -0.566 68.439 68.868 0.227 0.000 0.871 102 T HN -0.054 nan 8.240 nan 0.000 0.454 103 T N 1.689 116.288 114.554 0.074 0.000 2.708 103 T HA -0.088 4.262 4.350 0.000 0.000 0.266 103 T C 1.839 176.533 174.700 -0.010 0.000 1.037 103 T CA 1.649 63.774 62.100 0.042 0.000 1.146 103 T CB -0.381 68.503 68.868 0.028 0.000 0.865 103 T HN 0.642 nan 8.240 nan 0.000 0.435 104 E N 0.511 120.684 120.200 -0.045 0.000 2.058 104 E HA -0.119 4.231 4.350 0.000 0.000 0.194 104 E C 2.174 178.617 176.600 -0.262 0.000 0.997 104 E CA 0.982 57.316 56.400 -0.110 0.000 0.801 104 E CB -0.192 29.461 29.700 -0.078 0.000 0.746 104 E HN 0.431 nan 8.360 nan 0.000 0.450 105 L N 0.281 121.284 121.223 -0.366 0.000 2.017 105 L HA -0.153 4.187 4.340 0.000 0.000 0.208 105 L C 2.952 179.521 176.870 -0.500 0.000 1.073 105 L CA 1.264 55.697 54.840 -0.678 0.000 0.745 105 L CB -0.493 40.956 42.059 -1.018 0.000 0.894 105 L HN 0.131 nan 8.230 nan 0.000 0.432 106 R N 0.263 120.676 120.500 -0.146 0.000 2.091 106 R HA -0.196 4.144 4.340 0.000 0.000 0.238 106 R C 1.841 178.137 176.300 -0.006 0.000 1.136 106 R CA 1.941 58.093 56.100 0.087 0.000 0.959 106 R CB -0.177 30.254 30.300 0.219 0.000 0.856 106 R HN 0.346 nan 8.270 nan 0.000 0.437 107 D N 0.305 120.675 120.400 -0.050 0.000 2.117 107 D HA -0.138 4.502 4.640 0.000 0.000 0.197 107 D C 1.916 178.174 176.300 -0.069 0.000 0.987 107 D CA 1.197 55.173 54.000 -0.040 0.000 0.829 107 D CB -0.126 40.652 40.800 -0.036 0.000 0.961 107 D HN 0.310 nan 8.370 nan 0.000 0.460 108 I N 0.312 120.791 120.570 -0.153 0.000 2.202 108 I HA -0.222 3.948 4.170 0.000 0.000 0.242 108 I C 2.450 178.482 176.117 -0.143 0.000 1.091 108 I CA 0.588 61.787 61.300 -0.169 0.000 1.368 108 I CB -0.167 37.656 38.000 -0.296 0.000 1.058 108 I HN -0.128 nan 8.210 nan 0.000 0.410 109 V N 0.603 120.415 119.914 -0.169 0.000 2.343 109 V HA -0.298 3.822 4.120 0.000 0.000 0.247 109 V C 2.513 178.621 176.094 0.024 0.000 1.051 109 V CA 2.205 64.457 62.300 -0.080 0.000 1.036 109 V CB -0.639 31.166 31.823 -0.029 0.000 0.654 109 V HN 0.436 nan 8.190 nan 0.000 0.451 110 E N 0.625 120.849 120.200 0.039 0.000 2.110 110 E HA -0.162 4.188 4.350 0.000 0.000 0.193 110 E C 2.117 178.760 176.600 0.072 0.000 0.988 110 E CA 1.514 57.959 56.400 0.074 0.000 0.804 110 E CB -0.430 29.309 29.700 0.065 0.000 0.745 110 E HN 0.526 nan 8.360 nan 0.000 0.458 111 A N -0.161 122.682 122.820 0.038 0.000 1.902 111 A HA -0.150 4.170 4.320 0.000 0.000 0.217 111 A C 2.412 180.042 177.584 0.078 0.000 1.181 111 A CA 1.828 53.893 52.037 0.046 0.000 0.623 111 A CB -0.681 18.329 19.000 0.017 0.000 0.818 111 A HN 0.287 nan 8.150 nan 0.000 0.443 112 S N -1.315 114.421 115.700 0.060 0.000 2.383 112 S HA -0.188 4.282 4.470 0.000 0.000 0.227 112 S C 1.985 176.750 174.600 0.274 0.000 1.026 112 S CA 1.119 59.398 58.200 0.131 0.000 0.981 112 S CB -0.809 62.341 63.200 -0.084 0.000 0.818 112 S HN 0.754 nan 8.310 nan 0.000 0.472 113 C N 2.260 121.688 119.300 0.212 0.000 2.429 113 C HA -0.090 4.371 4.460 0.000 0.000 0.277 113 C C 2.480 177.651 174.990 0.302 0.000 1.262 113 C CA 0.955 60.136 59.018 0.273 0.000 1.733 113 C CB -1.332 26.562 27.740 0.256 0.000 2.010 113 C HN 0.604 nan 8.230 nan 0.000 0.483 114 E N 0.445 120.774 120.200 0.214 0.000 2.085 114 E HA -0.128 4.222 4.350 0.000 0.000 0.194 114 E C 1.110 177.808 176.600 0.162 0.000 0.994 114 E CA 0.819 57.328 56.400 0.183 0.000 0.801 114 E CB -0.012 29.758 29.700 0.116 0.000 0.743 114 E HN 0.678 nan 8.360 nan 0.000 0.453 118 A N 0.600 123.478 122.820 0.097 0.000 2.566 118 A HA 0.379 4.700 4.320 0.000 0.000 0.245 118 A C 1.647 179.258 177.584 0.044 0.000 1.056 118 A CA 1.490 53.564 52.037 0.061 0.000 0.757 118 A CB -0.674 18.340 19.000 0.024 0.000 0.979 118 A HN 1.578 nan 8.150 nan 0.000 0.508 119 G N 1.135 109.964 108.800 0.048 0.000 2.179 119 G HA2 -0.179 3.782 3.960 0.000 0.000 0.260 119 G HA3 -0.179 3.782 3.960 0.000 0.000 0.260 119 G C 0.201 175.128 174.900 0.044 0.000 0.977 119 G CA 0.276 45.396 45.100 0.033 0.000 0.641 119 G HN 1.532 nan 8.290 nan 0.000 0.533 120 V N 1.946 121.911 119.914 0.084 0.000 2.427 120 V HA 0.732 4.852 4.120 0.000 0.000 0.286 120 V C 0.764 176.904 176.094 0.077 0.000 1.034 120 V CA 0.137 62.499 62.300 0.103 0.000 0.893 120 V CB 1.518 33.468 31.823 0.213 0.000 0.982 120 V HN 0.731 nan 8.190 nan 0.000 0.452 121 T N 1.377 115.956 114.554 0.042 0.000 2.940 121 T HA 0.433 4.783 4.350 0.000 0.000 0.288 121 T C 0.931 175.628 174.700 -0.004 0.000 1.033 121 T CA -0.699 61.408 62.100 0.013 0.000 1.033 121 T CB 1.894 70.769 68.868 0.012 0.000 1.079 121 T HN 0.541 nan 8.240 nan 0.000 0.496 122 R N 0.439 120.922 120.500 -0.028 0.000 2.103 122 R HA -0.145 4.195 4.340 0.000 0.000 0.242 122 R C 2.036 178.333 176.300 -0.005 0.000 1.142 122 R CA 2.348 58.428 56.100 -0.034 0.000 0.960 122 R CB -1.180 29.096 30.300 -0.039 0.000 0.858 122 R HN 0.861 nan 8.270 nan 0.000 0.439 123 T N 1.085 115.641 114.554 0.003 0.000 2.720 123 T HA -0.154 4.197 4.350 0.000 0.000 0.268 123 T C 1.222 175.939 174.700 0.029 0.000 1.037 123 T CA 1.579 63.688 62.100 0.015 0.000 1.144 123 T CB -0.421 68.454 68.868 0.012 0.000 0.864 123 T HN 0.346 nan 8.240 nan 0.000 0.444 124 D N 1.130 121.548 120.400 0.030 0.000 2.158 124 D HA -0.051 4.589 4.640 0.000 0.000 0.197 124 D C 2.110 178.448 176.300 0.065 0.000 0.995 124 D CA 0.901 54.925 54.000 0.041 0.000 0.846 124 D CB -0.239 40.582 40.800 0.034 0.000 0.941 124 D HN 0.356 nan 8.370 nan 0.000 0.456 125 L N 0.574 121.833 121.223 0.060 0.000 2.095 125 L HA -0.057 4.283 4.340 0.000 0.000 0.204 125 L C 2.358 179.292 176.870 0.107 0.000 1.080 125 L CA 0.705 55.598 54.840 0.089 0.000 0.759 125 L CB -0.242 41.850 42.059 0.056 0.000 0.914 125 L HN -0.144 nan 8.230 nan 0.000 0.439 126 E N 0.320 120.558 120.200 0.063 0.000 2.268 126 E HA -0.181 4.169 4.350 0.000 0.000 0.195 126 E C 2.125 178.761 176.600 0.059 0.000 0.995 126 E CA 0.826 57.256 56.400 0.050 0.000 0.836 126 E CB 0.056 29.770 29.700 0.023 0.000 0.763 126 E HN 0.550 nan 8.360 nan 0.000 0.491 127 Q N -0.924 118.924 119.800 0.079 0.000 2.119 127 Q HA -0.127 4.214 4.340 0.000 0.000 0.201 127 Q C 1.885 177.965 176.000 0.132 0.000 0.972 127 Q CA 1.067 56.922 55.803 0.086 0.000 0.847 127 Q CB -0.152 28.637 28.738 0.085 0.000 0.903 127 Q HN 0.203 nan 8.270 nan 0.000 0.433 128 F N 0.865 120.822 119.950 0.012 0.000 2.234 128 F HA -0.093 4.434 4.527 0.000 0.000 0.296 128 F C 2.127 177.942 175.800 0.026 0.000 1.089 128 F CA 1.207 59.218 58.000 0.018 0.000 1.343 128 F CB -0.217 38.789 39.000 0.010 0.000 1.040 128 F HN -0.091 nan 8.300 nan 0.000 0.498 129 T N 0.471 115.039 114.554 0.024 0.000 2.759 129 T HA -0.217 4.133 4.350 0.000 0.000 0.269 129 T C 2.219 176.852 174.700 -0.110 0.000 1.042 129 T CA 1.360 63.421 62.100 -0.065 0.000 1.140 129 T CB -0.720 68.153 68.868 0.008 0.000 0.864 129 T HN 0.342 nan 8.240 nan 0.000 0.455 130 A N 1.033 123.812 122.820 -0.068 0.000 1.902 130 A HA -0.008 4.312 4.320 0.000 0.000 0.217 130 A C 2.266 179.792 177.584 -0.097 0.000 1.181 130 A CA 1.133 53.134 52.037 -0.059 0.000 0.623 130 A CB -0.699 18.288 19.000 -0.021 0.000 0.818 130 A HN 0.537 nan 8.150 nan 0.000 0.443 131 I N -0.276 120.202 120.570 -0.154 0.000 2.226 131 I HA -0.266 3.905 4.170 0.000 0.000 0.245 131 I C 2.328 178.316 176.117 -0.215 0.000 1.100 131 I CA 1.127 62.323 61.300 -0.174 0.000 1.374 131 I CB -0.351 37.524 38.000 -0.209 0.000 1.057 131 I HN 0.298 nan 8.210 nan 0.000 0.413 132 L N 0.506 121.523 121.223 -0.343 0.000 2.046 132 L HA -0.224 4.116 4.340 0.000 0.000 0.208 132 L C 2.601 179.403 176.870 -0.115 0.000 1.077 132 L CA 1.387 56.094 54.840 -0.221 0.000 0.747 132 L CB -0.600 41.316 42.059 -0.239 0.000 0.896 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 K N 0.565 120.903 120.400 -0.103 0.000 2.097 133 K HA -0.228 4.092 4.320 0.000 0.000 0.206 133 K C 1.973 178.541 176.600 -0.053 0.000 1.049 133 K CA 1.612 57.861 56.287 -0.063 0.000 0.933 133 K CB -0.141 32.329 32.500 -0.049 0.000 0.717 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 N N 0.343 119.009 118.700 -0.057 0.000 2.120 134 N HA -0.166 4.575 4.740 0.000 0.000 0.188 134 N C 1.850 177.334 175.510 -0.043 0.000 1.024 134 N CA 1.426 54.451 53.050 -0.042 0.000 0.852 134 N CB -0.036 38.430 38.487 -0.035 0.000 1.003 134 N HN 0.185 nan 8.380 nan 0.000 0.424 135 I N 0.734 121.271 120.570 -0.055 0.000 2.142 135 I HA -0.231 3.939 4.170 0.000 0.000 0.240 135 I C 2.410 178.490 176.117 -0.062 0.000 1.078 135 I CA 0.846 62.107 61.300 -0.064 0.000 1.343 135 I CB -0.381 37.565 38.000 -0.090 0.000 1.046 135 I HN 0.104 nan 8.210 nan 0.000 0.405 136 S N 0.335 116.001 115.700 -0.057 0.000 2.374 136 S HA -0.231 4.239 4.470 0.000 0.000 0.227 136 S C 2.102 176.680 174.600 -0.037 0.000 1.037 136 S CA 2.187 60.360 58.200 -0.045 0.000 1.024 136 S CB -0.684 62.494 63.200 -0.038 0.000 0.861 136 S HN 0.685 nan 8.310 nan 0.000 0.456 137 T N 0.046 114.579 114.554 -0.034 0.000 3.023 137 T HA 0.064 4.414 4.350 0.000 0.000 0.266 137 T C 1.314 175.998 174.700 -0.026 0.000 1.093 137 T CA 1.078 63.162 62.100 -0.027 0.000 1.129 137 T CB -0.590 68.264 68.868 -0.023 0.000 0.899 137 T HN 0.446 nan 8.240 nan 0.000 0.491 138 N N 0.569 119.251 118.700 -0.030 0.000 2.244 138 N HA 0.128 4.869 4.740 0.000 0.000 0.183 138 N C 0.005 175.498 175.510 -0.029 0.000 1.016 138 N CA 0.489 53.522 53.050 -0.028 0.000 0.866 138 N CB -0.164 38.304 38.487 -0.031 0.000 0.980 138 N HN 0.430 nan 8.380 nan 0.000 0.430 139 I N 0.947 121.496 120.570 -0.035 0.000 2.331 139 I HA 0.205 4.375 4.170 0.000 0.000 0.292 139 I C -0.272 175.829 176.117 -0.027 0.000 0.998 139 I CA -0.088 61.191 61.300 -0.034 0.000 1.267 139 I CB 1.551 39.524 38.000 -0.044 0.000 1.386 139 I HN 0.015 nan 8.210 nan 0.000 0.476 140 E N 0.000 120.186 120.200 -0.023 0.000 2.725 140 E HA 0.000 4.350 4.350 0.000 0.000 0.291 140 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 140 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440