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 1kz6_1_A DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SYELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVIFGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.348 176.300 0.081 0.000 2.045 12 D CA 0.000 54.029 54.000 0.048 0.000 0.868 12 D CB 0.000 40.820 40.800 0.033 0.000 0.688 13 L N 2.388 123.702 121.223 0.151 0.000 2.281 13 L HA 0.344 4.684 4.340 0.000 0.000 0.285 13 L C 0.106 177.105 176.870 0.216 0.000 1.074 13 L CA -0.052 54.877 54.840 0.149 0.000 0.817 13 L CB 1.027 43.151 42.059 0.108 0.000 1.168 13 L HN -0.322 nan 8.230 nan 0.000 0.434 14 K N 3.005 123.477 120.400 0.121 0.000 2.323 14 K HA 0.498 4.818 4.320 0.000 0.000 0.259 14 K C 0.138 176.785 176.600 0.078 0.000 0.947 14 K CA -0.432 55.921 56.287 0.110 0.000 0.819 14 K CB 2.160 34.700 32.500 0.066 0.000 1.109 14 K HN 0.700 nan 8.250 nan 0.000 0.429 15 G N 3.719 112.569 108.800 0.082 0.000 4.943 15 G HA2 0.176 4.136 3.960 0.000 0.000 0.315 15 G HA3 0.176 4.136 3.960 0.000 0.000 0.315 15 G C -1.422 173.509 174.900 0.052 0.000 1.437 15 G CA -0.968 44.164 45.100 0.053 0.000 1.027 15 G HN 0.257 nan 8.290 nan 0.000 0.567 16 P HA -0.103 nan 4.420 nan 0.000 0.221 16 P C 0.735 178.055 177.300 0.033 0.000 1.145 16 P CA 1.090 64.213 63.100 0.039 0.000 0.795 16 P CB 0.643 32.362 31.700 0.032 0.000 0.775 17 E N -0.916 119.302 120.200 0.030 0.000 2.481 17 E HA 0.177 4.527 4.350 0.000 0.000 0.198 17 E C 0.502 177.120 176.600 0.029 0.000 1.027 17 E CA -0.355 56.060 56.400 0.025 0.000 0.900 17 E CB 0.097 29.808 29.700 0.018 0.000 0.993 17 E HN 0.296 nan 8.360 nan 0.000 0.482 18 L N 1.475 122.720 121.223 0.037 0.000 2.426 18 L HA 0.219 4.559 4.340 0.000 0.000 0.271 18 L C 0.247 177.154 176.870 0.063 0.000 1.169 18 L CA -0.035 54.832 54.840 0.045 0.000 0.836 18 L CB 0.465 42.550 42.059 0.043 0.000 1.112 18 L HN -0.176 nan 8.230 nan 0.000 0.465 19 R N 3.399 123.949 120.500 0.084 0.000 2.288 19 R HA 0.522 4.862 4.340 0.000 0.000 0.326 19 R C -0.879 175.555 176.300 0.223 0.000 0.959 19 R CA -0.256 55.927 56.100 0.139 0.000 0.834 19 R CB 0.872 31.229 30.300 0.094 0.000 1.157 19 R HN 0.349 nan 8.270 nan 0.000 0.470 20 I N 4.176 124.856 120.570 0.183 0.000 2.441 20 I HA 0.361 4.531 4.170 0.000 0.000 0.295 20 I C -0.654 175.457 176.117 -0.009 0.000 0.994 20 I CA -1.110 60.251 61.300 0.101 0.000 1.144 20 I CB 1.536 39.566 38.000 0.051 0.000 1.314 20 I HN 0.405 nan 8.210 nan 0.000 0.445 21 L N 7.484 128.558 121.223 -0.248 0.000 2.322 21 L HA 0.631 4.971 4.340 0.000 0.000 0.281 21 L C -0.917 175.806 176.870 -0.245 0.000 1.014 21 L CA -0.072 54.465 54.840 -0.506 0.000 0.815 21 L CB 1.264 42.610 42.059 -1.188 0.000 1.247 21 L HN 0.404 nan 8.230 nan 0.000 0.421 22 I N 5.829 126.304 120.570 -0.158 0.000 2.439 22 I HA 0.423 4.593 4.170 0.000 0.000 0.285 22 I C -1.072 175.008 176.117 -0.061 0.000 1.021 22 I CA -0.753 60.509 61.300 -0.063 0.000 1.091 22 I CB 1.951 39.969 38.000 0.030 0.000 1.242 22 I HN 0.274 nan 8.210 nan 0.000 0.439 23 V N 5.878 125.743 119.914 -0.082 0.000 2.409 23 V HA 0.430 4.550 4.120 0.000 0.000 0.291 23 V C -0.658 175.398 176.094 -0.064 0.000 1.020 23 V CA -0.624 61.604 62.300 -0.120 0.000 0.848 23 V CB 1.382 33.127 31.823 -0.131 0.000 0.990 23 V HN 0.828 nan 8.190 nan 0.000 0.430 24 H N 2.537 121.589 119.070 -0.029 0.000 2.747 24 H HA 0.910 5.466 4.556 0.000 0.000 0.371 24 H C -0.188 175.150 175.328 0.015 0.000 1.161 24 H CA -0.361 55.680 56.048 -0.012 0.000 1.167 24 H CB 1.544 31.314 29.762 0.012 0.000 1.732 24 H HN 0.761 nan 8.280 nan 0.000 0.544 25 A N 1.717 124.641 122.820 0.174 0.000 2.272 25 A HA 0.372 4.692 4.320 0.000 0.000 0.275 25 A C 0.802 178.575 177.584 0.315 0.000 1.096 25 A CA -0.771 51.369 52.037 0.173 0.000 0.822 25 A CB 0.419 19.518 19.000 0.164 0.000 1.088 25 A HN 0.895 nan 8.150 nan 0.000 0.495 26 R N -1.078 119.580 120.500 0.264 0.000 2.397 26 R HA 0.038 4.379 4.340 0.000 0.000 0.241 26 R C -0.902 175.512 176.300 0.191 0.000 0.914 26 R CA -0.224 56.013 56.100 0.230 0.000 1.071 26 R CB 0.268 30.658 30.300 0.149 0.000 1.116 26 R HN 0.737 nan 8.270 nan 0.000 0.524 27 W N 2.100 123.450 121.300 0.083 0.000 2.253 27 W HA 0.039 4.699 4.660 0.000 0.000 0.322 27 W C 0.283 176.838 176.519 0.060 0.000 1.342 27 W CA 0.919 58.305 57.345 0.069 0.000 1.218 27 W CB 0.358 29.865 29.460 0.079 0.000 1.205 27 W HN 0.169 nan 8.180 nan 0.000 0.551 28 N N 2.685 121.488 118.700 0.171 0.000 2.771 28 N HA -0.238 4.502 4.740 0.000 0.000 0.249 28 N C 0.567 176.122 175.510 0.075 0.000 1.069 28 N CA 0.482 53.615 53.050 0.137 0.000 0.688 28 N CB -1.324 37.298 38.487 0.224 0.000 0.928 28 N HN 0.491 nan 8.380 nan 0.000 0.551 29 L N -0.305 120.931 121.223 0.022 0.000 2.187 29 L HA -0.260 4.080 4.340 0.000 0.000 0.213 29 L C 2.488 179.354 176.870 -0.007 0.000 1.100 29 L CA 1.633 56.474 54.840 0.002 0.000 0.765 29 L CB -0.252 41.797 42.059 -0.017 0.000 0.904 29 L HN 0.569 nan 8.230 nan 0.000 0.437 30 Q N -0.132 119.668 119.800 -0.001 0.000 2.181 30 Q HA -0.237 4.103 4.340 0.000 0.000 0.205 30 Q C 2.074 178.076 176.000 0.004 0.000 0.980 30 Q CA 1.808 57.611 55.803 -0.002 0.000 0.862 30 Q CB 0.076 28.816 28.738 0.003 0.000 0.905 30 Q HN 0.578 nan 8.270 nan 0.000 0.429 31 A N -0.166 122.667 122.820 0.022 0.000 1.973 31 A HA 0.041 4.361 4.320 0.000 0.000 0.210 31 A C 1.808 179.402 177.584 0.017 0.000 1.200 31 A CA 0.067 52.119 52.037 0.024 0.000 0.707 31 A CB -0.044 18.988 19.000 0.053 0.000 0.862 31 A HN 0.321 nan 8.150 nan 0.000 0.461 32 I N 1.018 121.602 120.570 0.023 0.000 2.127 32 I HA -0.248 3.922 4.170 0.000 0.000 0.241 32 I C 2.302 178.377 176.117 -0.071 0.000 1.075 32 I CA 1.666 62.963 61.300 -0.006 0.000 1.334 32 I CB -1.654 36.332 38.000 -0.023 0.000 1.040 32 I HN 0.462 nan 8.210 nan 0.000 0.405 33 E N 0.586 120.735 120.200 -0.086 0.000 2.049 33 E HA -0.230 4.120 4.350 0.000 0.000 0.198 33 E C -0.259 176.301 176.600 -0.067 0.000 1.007 33 E CA 1.681 58.025 56.400 -0.095 0.000 0.809 33 E CB -1.299 28.361 29.700 -0.068 0.000 0.749 33 E HN 0.415 nan 8.360 nan 0.000 0.450 34 P HA -0.171 nan 4.420 nan 0.000 0.216 34 P C 1.398 178.656 177.300 -0.070 0.000 1.150 34 P CA 1.161 64.225 63.100 -0.060 0.000 0.837 34 P CB -0.031 31.633 31.700 -0.061 0.000 0.786 35 L N -1.309 119.883 121.223 -0.052 0.000 2.017 35 L HA -0.156 4.184 4.340 0.000 0.000 0.208 35 L C 2.368 179.248 176.870 0.017 0.000 1.073 35 L CA 1.437 56.260 54.840 -0.029 0.000 0.745 35 L CB -1.206 40.916 42.059 0.105 0.000 0.894 35 L HN -0.127 nan 8.230 nan 0.000 0.432 36 V N -0.209 119.708 119.914 0.005 0.000 2.343 36 V HA -0.281 3.840 4.120 0.000 0.000 0.247 36 V C 2.498 178.593 176.094 0.001 0.000 1.051 36 V CA 1.685 63.990 62.300 0.009 0.000 1.036 36 V CB -0.576 31.204 31.823 -0.071 0.000 0.654 36 V HN 0.401 nan 8.190 nan 0.000 0.451 37 K N 0.305 120.689 120.400 -0.025 0.000 2.009 37 K HA -0.156 4.164 4.320 0.000 0.000 0.210 37 K C 2.310 178.897 176.600 -0.022 0.000 1.049 37 K CA 1.648 57.922 56.287 -0.022 0.000 0.929 37 K CB -0.827 31.654 32.500 -0.033 0.000 0.714 37 K HN 0.551 nan 8.250 nan 0.000 0.440 38 G N 1.183 109.955 108.800 -0.048 0.000 2.476 38 G HA2 -0.325 3.636 3.960 0.000 0.000 0.218 38 G HA3 -0.325 3.636 3.960 0.000 0.000 0.218 38 G C 1.622 176.504 174.900 -0.030 0.000 1.164 38 G CA 1.278 46.336 45.100 -0.069 0.000 0.768 38 G HN 0.397 nan 8.290 nan 0.000 0.560 39 A N -0.023 122.800 122.820 0.005 0.000 1.865 39 A HA 0.031 4.351 4.320 0.000 0.000 0.217 39 A C 2.657 180.279 177.584 0.064 0.000 1.191 39 A CA 2.161 54.237 52.037 0.065 0.000 0.623 39 A CB -0.827 18.254 19.000 0.135 0.000 0.826 39 A HN 0.299 nan 8.150 nan 0.000 0.444 40 V N -0.022 119.922 119.914 0.049 0.000 2.237 40 V HA -0.296 3.824 4.120 0.000 0.000 0.245 40 V C 2.436 178.555 176.094 0.043 0.000 1.046 40 V CA 2.388 64.716 62.300 0.047 0.000 1.007 40 V CB -1.060 30.785 31.823 0.036 0.000 0.638 40 V HN 0.650 nan 8.190 nan 0.000 0.445 41 E N -0.116 120.099 120.200 0.024 0.000 2.097 41 E HA -0.243 4.107 4.350 0.000 0.000 0.196 41 E C 2.271 178.886 176.600 0.025 0.000 1.000 41 E CA 2.009 58.419 56.400 0.016 0.000 0.804 41 E CB -0.321 29.378 29.700 -0.002 0.000 0.740 41 E HN 0.613 nan 8.360 nan 0.000 0.454 42 T N 0.828 115.404 114.554 0.038 0.000 2.746 42 T HA -0.154 4.197 4.350 0.000 0.000 0.267 42 T C 1.878 176.668 174.700 0.151 0.000 1.039 42 T CA 1.208 63.348 62.100 0.067 0.000 1.142 42 T CB -0.119 68.799 68.868 0.084 0.000 0.866 42 T HN 0.148 nan 8.240 nan 0.000 0.444 43 M N 0.093 119.796 119.600 0.171 0.000 2.117 43 M HA -0.001 4.479 4.480 0.000 0.000 0.262 43 M C 2.176 178.566 176.300 0.150 0.000 1.065 43 M CA 1.571 57.000 55.300 0.214 0.000 1.114 43 M CB -0.488 32.186 32.600 0.122 0.000 1.361 43 M HN 0.233 nan 8.290 nan 0.000 0.408 44 I N -0.102 120.518 120.570 0.083 0.000 2.141 44 I HA -0.238 3.932 4.170 0.000 0.000 0.236 44 I C 2.163 178.294 176.117 0.022 0.000 1.071 44 I CA 1.434 62.765 61.300 0.051 0.000 1.345 44 I CB -0.395 37.626 38.000 0.036 0.000 1.066 44 I HN 0.287 nan 8.210 nan 0.000 0.406 45 E N 0.494 120.695 120.200 0.002 0.000 2.150 45 E HA -0.235 4.116 4.350 0.000 0.000 0.193 45 E C 1.931 178.486 176.600 -0.074 0.000 0.985 45 E CA 1.002 57.385 56.400 -0.027 0.000 0.814 45 E CB 0.051 29.735 29.700 -0.027 0.000 0.752 45 E HN 0.334 nan 8.360 nan 0.000 0.466 46 K N -0.563 119.756 120.400 -0.135 0.000 2.367 46 K HA 0.038 4.358 4.320 0.000 0.000 0.195 46 K C 0.942 177.222 176.600 -0.532 0.000 1.060 46 K CA 0.227 56.316 56.287 -0.329 0.000 1.022 46 K CB 0.622 32.875 32.500 -0.412 0.000 0.894 46 K HN 0.107 nan 8.250 nan 0.000 0.540 47 H N -0.163 118.915 119.070 0.014 0.000 3.233 47 H HA 0.125 4.682 4.556 0.000 0.000 0.263 47 H C -0.645 174.693 175.328 0.017 0.000 1.168 47 H CA 0.068 56.126 56.048 0.017 0.000 1.159 47 H CB 0.971 30.746 29.762 0.022 0.000 1.593 47 H HN 0.179 nan 8.280 nan 0.000 0.580 48 D N 0.561 121.008 120.400 0.078 0.000 2.945 48 D HA -0.136 4.505 4.640 0.000 0.000 0.225 48 D C 0.059 176.399 176.300 0.067 0.000 1.158 48 D CA 0.376 54.410 54.000 0.057 0.000 0.805 48 D CB -1.830 38.997 40.800 0.045 0.000 1.098 48 D HN 0.106 nan 8.370 nan 0.000 0.426 49 V N 0.323 120.288 119.914 0.085 0.000 2.614 49 V HA 0.064 4.184 4.120 0.000 0.000 0.291 49 V C 1.136 177.263 176.094 0.056 0.000 1.049 49 V CA -0.078 62.265 62.300 0.072 0.000 1.038 49 V CB 1.288 33.160 31.823 0.081 0.000 0.980 49 V HN -0.021 nan 8.190 nan 0.000 0.481 50 K N 4.010 124.438 120.400 0.048 0.000 2.276 50 K HA 0.296 4.617 4.320 0.000 0.000 0.283 50 K C 1.014 177.640 176.600 0.043 0.000 1.044 50 K CA -0.436 55.875 56.287 0.040 0.000 0.944 50 K CB 1.155 33.676 32.500 0.034 0.000 1.012 50 K HN 0.543 nan 8.250 nan 0.000 0.472 51 L N 2.504 123.750 121.223 0.038 0.000 2.089 51 L HA -0.299 4.041 4.340 0.000 0.000 0.213 51 L C 1.330 178.225 176.870 0.042 0.000 1.079 51 L CA 1.811 56.674 54.840 0.039 0.000 0.758 51 L CB -0.043 42.034 42.059 0.031 0.000 0.891 51 L HN 0.694 nan 8.230 nan 0.000 0.433 52 E N -0.393 119.830 120.200 0.039 0.000 2.204 52 E HA -0.156 4.195 4.350 0.000 0.000 0.194 52 E C 1.454 178.086 176.600 0.052 0.000 0.989 52 E CA 0.779 57.203 56.400 0.040 0.000 0.824 52 E CB -0.235 29.484 29.700 0.032 0.000 0.756 52 E HN 0.438 nan 8.360 nan 0.000 0.477 53 N N 0.207 118.941 118.700 0.056 0.000 2.398 53 N HA 0.083 4.824 4.740 0.000 0.000 0.188 53 N C -0.383 175.188 175.510 0.101 0.000 1.122 53 N CA 0.317 53.411 53.050 0.074 0.000 0.866 53 N CB 0.466 38.991 38.487 0.063 0.000 0.970 53 N HN 0.215 nan 8.380 nan 0.000 0.462 54 I N 1.154 121.776 120.570 0.086 0.000 2.354 54 I HA 0.152 4.322 4.170 0.000 0.000 0.286 54 I C -0.627 175.538 176.117 0.079 0.000 1.007 54 I CA -0.713 60.636 61.300 0.080 0.000 1.167 54 I CB 1.165 39.201 38.000 0.060 0.000 1.320 54 I HN -0.337 nan 8.210 nan 0.000 0.458 55 D N 7.693 128.145 120.400 0.085 0.000 2.232 55 D HA 0.477 5.117 4.640 0.000 0.000 0.242 55 D C -0.203 176.100 176.300 0.005 0.000 1.093 55 D CA 0.044 54.085 54.000 0.069 0.000 0.845 55 D CB 1.854 42.736 40.800 0.137 0.000 1.124 55 D HN 0.296 nan 8.370 nan 0.000 0.467 56 I N 2.359 122.947 120.570 0.029 0.000 2.382 56 I HA 0.247 4.417 4.170 0.000 0.000 0.285 56 I C 0.469 176.593 176.117 0.012 0.000 1.007 56 I CA -0.479 60.845 61.300 0.040 0.000 1.142 56 I CB 1.231 39.287 38.000 0.093 0.000 1.289 56 I HN 0.093 nan 8.210 nan 0.000 0.453 57 E N 3.791 123.957 120.200 -0.056 0.000 2.339 57 E HA 0.691 5.041 4.350 0.000 0.000 0.262 57 E C -0.903 175.516 176.600 -0.303 0.000 0.934 57 E CA -0.720 55.611 56.400 -0.115 0.000 0.802 57 E CB 2.496 32.140 29.700 -0.093 0.000 1.275 57 E HN 0.643 nan 8.360 nan 0.000 0.427 58 S N -0.610 114.911 115.700 -0.300 0.000 2.618 58 S HA 0.774 5.244 4.470 0.000 0.000 0.277 58 S C -0.852 173.634 174.600 -0.190 0.000 1.138 58 S CA -0.773 57.159 58.200 -0.448 0.000 0.844 58 S CB 1.371 64.254 63.200 -0.529 0.000 1.127 58 S HN 0.424 nan 8.310 nan 0.000 0.474 59 V N -2.332 117.501 119.914 -0.135 0.000 3.130 59 V HA 0.674 4.794 4.120 0.000 0.000 0.310 59 V C -2.608 173.506 176.094 0.034 0.000 1.158 59 V CA -2.325 59.957 62.300 -0.031 0.000 1.029 59 V CB 0.807 32.619 31.823 -0.020 0.000 1.057 59 V HN 0.629 nan 8.190 nan 0.000 0.436 60 P HA 0.109 nan 4.420 nan 0.000 0.210 60 P C 0.655 178.088 177.300 0.221 0.000 1.189 60 P CA 2.086 65.269 63.100 0.139 0.000 0.920 60 P CB -0.034 31.745 31.700 0.132 0.000 0.782 61 G N -2.491 106.424 108.800 0.192 0.000 2.788 61 G HA2 0.335 4.295 3.960 0.000 0.000 0.293 61 G HA3 0.335 4.295 3.960 0.000 0.000 0.293 61 G C 0.651 175.615 174.900 0.108 0.000 1.305 61 G CA -0.196 45.015 45.100 0.184 0.000 1.005 61 G HN -0.105 nan 8.290 nan 0.000 0.496 62 S N -1.185 114.549 115.700 0.057 0.000 2.423 62 S HA -0.135 4.335 4.470 0.000 0.000 0.231 62 S C 1.713 176.320 174.600 0.013 0.000 1.014 62 S CA 0.950 59.156 58.200 0.010 0.000 0.965 62 S CB -0.377 62.802 63.200 -0.035 0.000 0.785 62 S HN 0.518 nan 8.310 nan 0.000 0.495 63 Y N 2.292 122.569 120.300 -0.039 0.000 2.274 63 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 63 Y C 1.750 177.642 175.900 -0.014 0.000 1.145 63 Y CA 1.372 59.455 58.100 -0.029 0.000 1.203 63 Y CB -0.022 38.428 38.460 -0.017 0.000 0.984 63 Y HN 0.164 nan 8.280 nan 0.000 0.533 64 E N -0.476 119.779 120.200 0.092 0.000 2.502 64 E HA -0.043 4.307 4.350 0.000 0.000 0.194 64 E C 1.708 178.283 176.600 -0.041 0.000 1.062 64 E CA 0.090 56.512 56.400 0.037 0.000 0.867 64 E CB -0.207 29.542 29.700 0.081 0.000 0.888 64 E HN 0.303 nan 8.360 nan 0.000 0.510 65 L N 0.944 122.126 121.223 -0.068 0.000 2.013 65 L HA -0.129 4.211 4.340 0.000 0.000 0.212 65 L C -0.817 175.995 176.870 -0.097 0.000 1.073 65 L CA 1.993 56.782 54.840 -0.085 0.000 0.753 65 L CB -1.330 40.670 42.059 -0.099 0.000 0.890 65 L HN 0.132 nan 8.230 nan 0.000 0.432 66 P HA -0.173 nan 4.420 nan 0.000 0.215 66 P C 1.590 178.842 177.300 -0.080 0.000 1.157 66 P CA 1.338 64.374 63.100 -0.108 0.000 0.863 66 P CB -0.031 31.579 31.700 -0.149 0.000 0.787 67 Q N -1.089 118.664 119.800 -0.078 0.000 2.172 67 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 67 Q C 2.371 178.354 176.000 -0.029 0.000 0.964 67 Q CA 1.509 57.288 55.803 -0.040 0.000 0.855 67 Q CB -0.944 27.782 28.738 -0.019 0.000 0.918 67 Q HN 0.275 nan 8.270 nan 0.000 0.444 68 G N 1.477 110.255 108.800 -0.037 0.000 2.418 68 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 68 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 68 G C 1.465 176.340 174.900 -0.042 0.000 1.158 68 G CA 0.524 45.602 45.100 -0.037 0.000 0.771 68 G HN 0.204 nan 8.290 nan 0.000 0.545 69 I N 0.008 120.544 120.570 -0.055 0.000 2.252 69 I HA -0.111 4.060 4.170 0.000 0.000 0.245 69 I C 2.833 178.936 176.117 -0.023 0.000 1.102 69 I CA 1.051 62.317 61.300 -0.057 0.000 1.385 69 I CB -0.247 37.712 38.000 -0.068 0.000 1.064 69 I HN 0.114 nan 8.210 nan 0.000 0.414 70 R N 1.388 121.876 120.500 -0.019 0.000 2.081 70 R HA -0.193 4.147 4.340 0.000 0.000 0.235 70 R C 2.362 178.670 176.300 0.013 0.000 1.131 70 R CA 1.699 57.798 56.100 -0.002 0.000 0.960 70 R CB -0.254 30.040 30.300 -0.010 0.000 0.856 70 R HN 0.349 nan 8.270 nan 0.000 0.436 71 A N 0.221 123.047 122.820 0.009 0.000 1.877 71 A HA -0.140 4.180 4.320 0.000 0.000 0.216 71 A C 2.253 179.862 177.584 0.040 0.000 1.186 71 A CA 1.965 54.014 52.037 0.019 0.000 0.620 71 A CB -0.623 18.384 19.000 0.012 0.000 0.822 71 A HN 0.438 nan 8.150 nan 0.000 0.443 72 S N -0.081 115.647 115.700 0.047 0.000 2.368 72 S HA -0.128 4.342 4.470 0.000 0.000 0.225 72 S C 1.760 176.482 174.600 0.202 0.000 1.030 72 S CA 1.433 59.699 58.200 0.109 0.000 0.999 72 S CB -0.600 62.637 63.200 0.062 0.000 0.844 72 S HN 0.753 nan 8.310 nan 0.000 0.459 73 I N -0.784 119.883 120.570 0.162 0.000 3.444 73 I HA 0.209 4.379 4.170 0.000 0.000 0.287 73 I C 1.750 177.927 176.117 0.099 0.000 1.302 73 I CA 0.577 61.997 61.300 0.201 0.000 1.368 73 I CB -0.281 37.811 38.000 0.154 0.000 1.048 73 I HN 0.155 nan 8.210 nan 0.000 0.487 74 A N 1.516 124.377 122.820 0.068 0.000 2.044 74 A HA 0.165 4.485 4.320 0.000 0.000 0.213 74 A C 2.426 180.024 177.584 0.023 0.000 1.169 74 A CA 0.215 52.272 52.037 0.035 0.000 0.724 74 A CB -0.153 18.862 19.000 0.026 0.000 0.840 74 A HN 0.388 nan 8.150 nan 0.000 0.463 75 R N -0.456 120.065 120.500 0.035 0.000 2.090 75 R HA 0.134 4.475 4.340 0.000 0.000 0.219 75 R C -0.157 176.128 176.300 -0.024 0.000 1.100 75 R CA 0.645 56.754 56.100 0.015 0.000 0.991 75 R CB 0.019 30.339 30.300 0.033 0.000 0.893 75 R HN 0.420 nan 8.270 nan 0.000 0.443 76 N N -0.287 118.384 118.700 -0.048 0.000 2.545 76 N HA 0.236 4.976 4.740 0.000 0.000 0.289 76 N C -1.024 174.271 175.510 -0.359 0.000 1.279 76 N CA -0.339 52.568 53.050 -0.239 0.000 0.824 76 N CB 1.984 40.241 38.487 -0.383 0.000 1.395 76 N HN -0.208 nan 8.380 nan 0.000 0.526 77 T N 1.266 115.532 114.554 -0.481 0.000 2.771 77 T HA 0.523 4.873 4.350 0.000 0.000 0.281 77 T C -1.019 173.363 174.700 -0.530 0.000 0.982 77 T CA -0.168 61.723 62.100 -0.348 0.000 0.978 77 T CB 0.055 68.815 68.868 -0.181 0.000 0.930 77 T HN 0.225 nan 8.240 nan 0.000 0.447 78 Y N 0.616 120.916 120.300 -0.001 0.000 2.536 78 Y HA 0.364 4.914 4.550 0.000 0.000 0.347 78 Y C 1.105 177.004 175.900 -0.001 0.000 1.000 78 Y CA -1.276 56.824 58.100 0.000 0.000 1.051 78 Y CB 1.503 39.963 38.460 -0.000 0.000 1.259 78 Y HN 0.569 nan 8.280 nan 0.000 0.468 79 D N 0.975 121.477 120.400 0.170 0.000 2.305 79 D HA 0.295 4.935 4.640 0.000 0.000 0.206 79 D C 0.067 176.412 176.300 0.075 0.000 0.974 79 D CA 0.799 54.853 54.000 0.090 0.000 0.871 79 D CB 0.655 41.492 40.800 0.062 0.000 0.947 79 D HN 0.487 nan 8.370 nan 0.000 0.516 80 A N 0.125 122.997 122.820 0.086 0.000 2.605 80 A HA 0.540 4.861 4.320 0.000 0.000 0.294 80 A C -1.407 176.176 177.584 -0.000 0.000 1.062 80 A CA -0.556 51.503 52.037 0.036 0.000 0.682 80 A CB 1.613 20.624 19.000 0.019 0.000 1.278 80 A HN -0.099 nan 8.150 nan 0.000 0.410 81 V N 1.300 121.193 119.914 -0.034 0.000 2.876 81 V HA 0.591 4.711 4.120 0.000 0.000 0.312 81 V C -0.770 175.277 176.094 -0.079 0.000 1.085 81 V CA -0.342 61.902 62.300 -0.092 0.000 0.945 81 V CB 1.948 33.706 31.823 -0.108 0.000 1.017 81 V HN 0.727 nan 8.190 nan 0.000 0.428 82 I N 2.748 123.262 120.570 -0.092 0.000 2.410 82 I HA 0.552 4.722 4.170 0.000 0.000 0.286 82 I C 0.591 176.625 176.117 -0.138 0.000 1.009 82 I CA -0.409 60.830 61.300 -0.102 0.000 1.111 82 I CB 1.878 39.860 38.000 -0.030 0.000 1.262 82 I HN 0.755 nan 8.210 nan 0.000 0.443 83 G N 7.640 116.318 108.800 -0.204 0.000 2.329 83 G HA2 0.675 4.635 3.960 0.000 0.000 0.309 83 G HA3 0.675 4.635 3.960 0.000 0.000 0.309 83 G C -0.571 174.140 174.900 -0.314 0.000 1.110 83 G CA -0.291 44.682 45.100 -0.212 0.000 0.923 83 G HN 0.498 nan 8.290 nan 0.000 0.430 84 I N 2.001 122.463 120.570 -0.181 0.000 2.433 84 I HA 0.719 4.889 4.170 0.000 0.000 0.292 84 I C 0.533 176.613 176.117 -0.062 0.000 1.001 84 I CA -0.547 60.657 61.300 -0.160 0.000 1.119 84 I CB 2.348 40.372 38.000 0.040 0.000 1.289 84 I HN 0.620 nan 8.210 nan 0.000 0.438 85 G N 4.385 113.125 108.800 -0.100 0.000 2.646 85 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 85 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 85 G C -1.990 172.911 174.900 0.002 0.000 1.445 85 G CA -0.405 44.685 45.100 -0.016 0.000 0.814 85 G HN 0.293 nan 8.290 nan 0.000 0.495 86 V N 0.890 120.847 119.914 0.072 0.000 2.483 86 V HA 0.580 4.700 4.120 0.000 0.000 0.297 86 V C -0.395 175.762 176.094 0.105 0.000 1.027 86 V CA -0.540 61.819 62.300 0.099 0.000 0.855 86 V CB 1.417 33.324 31.823 0.139 0.000 0.995 86 V HN 0.620 nan 8.190 nan 0.000 0.424 87 L N 6.072 127.371 121.223 0.127 0.000 2.333 87 L HA 0.653 4.993 4.340 0.000 0.000 0.280 87 L C -0.800 176.263 176.870 0.321 0.000 1.004 87 L CA -0.387 54.570 54.840 0.195 0.000 0.820 87 L CB 2.017 44.169 42.059 0.155 0.000 1.247 87 L HN 0.481 nan 8.230 nan 0.000 0.416 88 I N 2.857 123.542 120.570 0.190 0.000 2.433 88 I HA 0.286 4.456 4.170 0.000 0.000 0.292 88 I C -0.063 175.881 176.117 -0.288 0.000 1.001 88 I CA -1.030 60.247 61.300 -0.038 0.000 1.119 88 I CB 2.015 40.026 38.000 0.019 0.000 1.289 88 I HN 0.446 nan 8.210 nan 0.000 0.438 89 K N 4.413 124.268 120.400 -0.908 0.000 2.472 89 K HA 0.308 4.628 4.320 0.000 0.000 0.280 89 K C 0.061 176.484 176.600 -0.295 0.000 1.028 89 K CA 0.300 56.020 56.287 -0.944 0.000 1.045 89 K CB 0.547 32.472 32.500 -0.959 0.000 0.902 89 K HN 0.747 nan 8.250 nan 0.000 0.478 90 G N 1.395 110.132 108.800 -0.105 0.000 3.008 90 G HA2 0.170 4.130 3.960 0.000 0.000 0.181 90 G HA3 0.170 4.130 3.960 0.000 0.000 0.181 90 G C 0.031 174.929 174.900 -0.003 0.000 1.309 90 G CA -0.403 44.687 45.100 -0.017 0.000 1.009 90 G HN 0.571 nan 8.290 nan 0.000 0.584 91 S N -0.662 115.052 115.700 0.023 0.000 2.470 91 S HA 0.081 4.551 4.470 0.000 0.000 0.225 91 S C 1.487 176.112 174.600 0.042 0.000 1.006 91 S CA 1.144 59.358 58.200 0.024 0.000 0.934 91 S CB -0.215 62.999 63.200 0.023 0.000 0.778 91 S HN 0.941 nan 8.310 nan 0.000 0.517 92 T N -0.868 113.728 114.554 0.071 0.000 2.864 92 T HA 0.424 4.774 4.350 0.000 0.000 0.276 92 T C 0.783 175.560 174.700 0.129 0.000 1.006 92 T CA -0.727 61.432 62.100 0.097 0.000 0.970 92 T CB 0.415 69.348 68.868 0.108 0.000 1.420 92 T HN -0.144 nan 8.240 nan 0.000 0.601 93 M N 0.116 119.812 119.600 0.159 0.000 2.495 93 M HA 0.160 4.640 4.480 0.000 0.000 0.237 93 M C 1.609 178.008 176.300 0.166 0.000 1.131 93 M CA 0.413 55.795 55.300 0.138 0.000 1.032 93 M CB -1.932 30.798 32.600 0.217 0.000 1.513 93 M HN 0.894 nan 8.290 nan 0.000 0.488 94 H N 0.865 120.013 119.070 0.130 0.000 2.289 94 H HA -0.260 4.296 4.556 0.000 0.000 0.294 94 H C 1.766 177.144 175.328 0.084 0.000 1.095 94 H CA 2.672 58.788 56.048 0.114 0.000 1.256 94 H CB -0.381 29.418 29.762 0.061 0.000 1.359 94 H HN 0.307 nan 8.280 nan 0.000 0.487 95 F N 1.432 121.319 119.950 -0.106 0.000 2.091 95 F HA -0.231 4.296 4.527 0.000 0.000 0.299 95 F C 2.163 177.842 175.800 -0.201 0.000 1.103 95 F CA 2.208 60.108 58.000 -0.167 0.000 1.228 95 F CB -0.410 38.545 39.000 -0.075 0.000 0.984 95 F HN 0.254 nan 8.300 nan 0.000 0.477 96 E N -0.572 119.453 120.200 -0.293 0.000 2.051 96 E HA -0.217 4.133 4.350 0.000 0.000 0.192 96 E C 2.028 178.297 176.600 -0.551 0.000 0.991 96 E CA 2.051 58.143 56.400 -0.513 0.000 0.799 96 E CB -0.671 28.732 29.700 -0.495 0.000 0.748 96 E HN 0.556 nan 8.360 nan 0.000 0.449 97 Y N -0.026 120.176 120.300 -0.163 0.000 2.242 97 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 97 Y C 2.050 177.858 175.900 -0.152 0.000 1.137 97 Y CA 0.420 58.440 58.100 -0.133 0.000 1.181 97 Y CB -0.248 38.163 38.460 -0.081 0.000 0.989 97 Y HN 0.068 nan 8.280 nan 0.000 0.527 98 I N -0.911 119.568 120.570 -0.151 0.000 2.252 98 I HA -0.253 3.917 4.170 0.000 0.000 0.245 98 I C 2.269 178.303 176.117 -0.139 0.000 1.102 98 I CA 1.264 62.489 61.300 -0.124 0.000 1.385 98 I CB -1.438 36.372 38.000 -0.317 0.000 1.064 98 I HN 0.108 nan 8.210 nan 0.000 0.414 99 S N 0.296 115.813 115.700 -0.305 0.000 2.359 99 S HA -0.246 4.224 4.470 0.000 0.000 0.224 99 S C 1.953 176.490 174.600 -0.104 0.000 1.035 99 S CA 1.532 59.571 58.200 -0.269 0.000 1.018 99 S CB -0.280 62.603 63.200 -0.527 0.000 0.876 99 S HN 0.477 nan 8.310 nan 0.000 0.448 100 E N 0.959 121.099 120.200 -0.101 0.000 2.077 100 E HA -0.143 4.207 4.350 0.000 0.000 0.193 100 E C 2.186 178.817 176.600 0.050 0.000 0.989 100 E CA 0.981 57.380 56.400 -0.001 0.000 0.800 100 E CB -0.225 29.462 29.700 -0.022 0.000 0.746 100 E HN 0.480 nan 8.360 nan 0.000 0.452 101 A N 0.375 123.211 122.820 0.026 0.000 1.902 101 A HA -0.132 4.189 4.320 0.000 0.000 0.217 101 A C 2.379 179.947 177.584 -0.026 0.000 1.181 101 A CA 1.431 53.478 52.037 0.016 0.000 0.623 101 A CB -0.585 18.470 19.000 0.091 0.000 0.818 101 A HN 0.221 nan 8.150 nan 0.000 0.443 102 V N -0.930 118.960 119.914 -0.039 0.000 2.379 102 V HA -0.179 3.941 4.120 0.000 0.000 0.245 102 V C 2.477 178.610 176.094 0.066 0.000 1.044 102 V CA 1.710 63.984 62.300 -0.043 0.000 1.036 102 V CB -0.587 31.208 31.823 -0.046 0.000 0.664 102 V HN 0.368 nan 8.190 nan 0.000 0.453 103 V N -0.403 119.581 119.914 0.116 0.000 2.407 103 V HA -0.309 3.811 4.120 0.000 0.000 0.248 103 V C 2.358 178.401 176.094 -0.085 0.000 1.055 103 V CA 2.417 64.747 62.300 0.049 0.000 1.049 103 V CB -0.515 31.266 31.823 -0.070 0.000 0.662 103 V HN 0.675 nan 8.190 nan 0.000 0.455 104 H N -0.242 118.784 119.070 -0.073 0.000 2.372 104 H HA 0.091 4.647 4.556 0.000 0.000 0.301 104 H C 2.201 177.489 175.328 -0.067 0.000 1.065 104 H CA 1.427 57.431 56.048 -0.074 0.000 1.364 104 H CB -0.750 28.977 29.762 -0.058 0.000 1.406 104 H HN 0.477 nan 8.280 nan 0.000 0.521 105 G N 0.484 109.309 108.800 0.041 0.000 2.446 105 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 105 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 105 G C 1.619 176.497 174.900 -0.035 0.000 1.168 105 G CA 0.864 45.947 45.100 -0.028 0.000 0.771 105 G HN 0.289 nan 8.290 nan 0.000 0.551 106 L N -0.577 120.633 121.223 -0.021 0.000 2.083 106 L HA -0.063 4.277 4.340 0.000 0.000 0.209 106 L C 2.823 179.674 176.870 -0.032 0.000 1.083 106 L CA 1.295 56.128 54.840 -0.012 0.000 0.752 106 L CB -0.345 41.751 42.059 0.062 0.000 0.899 106 L HN 0.278 nan 8.230 nan 0.000 0.433 107 M N 0.028 119.588 119.600 -0.066 0.000 2.117 107 M HA -0.197 4.283 4.480 0.000 0.000 0.262 107 M C 2.356 178.620 176.300 -0.061 0.000 1.065 107 M CA 1.715 56.958 55.300 -0.094 0.000 1.114 107 M CB -0.450 32.046 32.600 -0.174 0.000 1.361 107 M HN 0.006 nan 8.290 nan 0.000 0.408 108 R N -0.748 119.726 120.500 -0.044 0.000 2.081 108 R HA -0.108 4.232 4.340 0.000 0.000 0.235 108 R C 1.827 178.113 176.300 -0.024 0.000 1.131 108 R CA 1.887 57.971 56.100 -0.026 0.000 0.960 108 R CB -0.484 29.809 30.300 -0.011 0.000 0.856 108 R HN 0.349 nan 8.270 nan 0.000 0.436 109 V N 0.481 120.380 119.914 -0.026 0.000 2.343 109 V HA -0.170 3.950 4.120 0.000 0.000 0.247 109 V C 2.388 178.472 176.094 -0.018 0.000 1.051 109 V CA 2.082 64.369 62.300 -0.022 0.000 1.036 109 V CB -0.809 30.997 31.823 -0.028 0.000 0.654 109 V HN 0.683 nan 8.190 nan 0.000 0.451 110 G N -0.557 108.230 108.800 -0.023 0.000 2.402 110 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 110 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 110 G C 1.563 176.453 174.900 -0.017 0.000 1.162 110 G CA 0.665 45.753 45.100 -0.019 0.000 0.777 110 G HN 0.467 nan 8.290 nan 0.000 0.539 111 L N 0.349 121.559 121.223 -0.023 0.000 2.156 111 L HA 0.017 4.358 4.340 0.000 0.000 0.208 111 L C 2.324 179.186 176.870 -0.013 0.000 1.095 111 L CA 0.751 55.579 54.840 -0.020 0.000 0.770 111 L CB -0.226 41.817 42.059 -0.027 0.000 0.914 111 L HN 0.077 nan 8.230 nan 0.000 0.439 112 D N -0.433 119.960 120.400 -0.011 0.000 2.123 112 D HA -0.133 4.507 4.640 0.000 0.000 0.200 112 D C 2.387 178.685 176.300 -0.003 0.000 0.976 112 D CA 1.728 55.724 54.000 -0.007 0.000 0.831 112 D CB -0.026 40.770 40.800 -0.006 0.000 0.974 112 D HN 0.287 nan 8.370 nan 0.000 0.469 113 S N -0.966 114.733 115.700 -0.001 0.000 2.470 113 S HA 0.181 4.651 4.470 0.000 0.000 0.225 113 S C 1.871 176.475 174.600 0.007 0.000 1.006 113 S CA 0.963 59.167 58.200 0.006 0.000 0.934 113 S CB 0.262 63.469 63.200 0.013 0.000 0.778 113 S HN 0.318 nan 8.310 nan 0.000 0.517 114 G N 0.376 109.177 108.800 0.003 0.000 2.159 114 G HA2 -0.230 3.731 3.960 0.000 0.000 0.256 114 G HA3 -0.230 3.731 3.960 0.000 0.000 0.256 114 G C 0.015 174.920 174.900 0.008 0.000 0.977 114 G CA 0.160 45.261 45.100 0.003 0.000 0.652 114 G HN 0.771 nan 8.290 nan 0.000 0.531 115 V N 1.667 121.589 119.914 0.013 0.000 2.407 115 V HA 0.465 4.585 4.120 0.000 0.000 0.278 115 V C -1.592 174.508 176.094 0.011 0.000 1.037 115 V CA -1.728 60.586 62.300 0.023 0.000 0.900 115 V CB 1.588 33.437 31.823 0.043 0.000 0.983 115 V HN 0.095 nan 8.190 nan 0.000 0.459 116 P HA 0.149 nan 4.420 nan 0.000 0.265 116 P C -0.841 176.455 177.300 -0.007 0.000 1.193 116 P CA 0.126 63.226 63.100 0.000 0.000 0.765 116 P CB 0.537 32.239 31.700 0.004 0.000 0.823 117 V N 5.502 125.407 119.914 -0.015 0.000 2.443 117 V HA 0.261 4.381 4.120 0.000 0.000 0.293 117 V C 0.057 176.136 176.094 -0.025 0.000 1.021 117 V CA -0.676 61.608 62.300 -0.027 0.000 0.848 117 V CB 1.483 33.290 31.823 -0.027 0.000 0.998 117 V HN 0.381 nan 8.190 nan 0.000 0.424 118 I N 4.539 125.080 120.570 -0.048 0.000 2.395 118 I HA 0.254 4.424 4.170 0.000 0.000 0.289 118 I C -0.031 175.992 176.117 -0.156 0.000 1.023 118 I CA -0.355 60.904 61.300 -0.068 0.000 1.350 118 I CB 0.841 38.806 38.000 -0.058 0.000 1.409 118 I HN 0.563 nan 8.210 nan 0.000 0.507 119 F N 5.652 125.416 119.950 -0.310 0.000 2.566 119 F HA 0.449 4.976 4.527 0.000 0.000 0.349 119 F C 1.015 176.368 175.800 -0.744 0.000 1.245 119 F CA -0.542 57.232 58.000 -0.377 0.000 1.169 119 F CB 0.232 39.097 39.000 -0.224 0.000 1.470 119 F HN 0.510 nan 8.300 nan 0.000 0.634 120 G N 6.726 114.755 108.800 -1.285 0.000 4.178 120 G HA2 0.369 4.329 3.960 0.000 0.000 0.287 120 G HA3 0.369 4.329 3.960 0.000 0.000 0.287 120 G C -1.152 172.926 174.900 -1.370 0.000 1.293 120 G CA -0.259 43.463 45.100 -2.296 0.000 1.393 120 G HN 0.478 nan 8.290 nan 0.000 0.623 121 L N 0.918 121.426 121.223 -1.192 0.000 2.305 121 L HA 0.569 4.909 4.340 0.000 0.000 0.284 121 L C -0.429 176.261 176.870 -0.300 0.000 1.013 121 L CA -0.743 53.641 54.840 -0.760 0.000 0.819 121 L CB 1.499 42.880 42.059 -1.131 0.000 1.227 121 L HN 0.056 nan 8.230 nan 0.000 0.417 122 L N 4.395 125.597 121.223 -0.036 0.000 2.276 122 L HA 0.467 4.807 4.340 0.000 0.000 0.286 122 L C 0.008 176.952 176.870 0.123 0.000 1.061 122 L CA -0.488 54.412 54.840 0.101 0.000 0.807 122 L CB 1.334 43.468 42.059 0.125 0.000 1.177 122 L HN 0.674 nan 8.230 nan 0.000 0.429 123 T N 0.822 115.488 114.554 0.187 0.000 3.053 123 T HA 0.523 4.873 4.350 0.000 0.000 0.363 123 T C -0.220 174.673 174.700 0.322 0.000 1.239 123 T CA -0.701 61.587 62.100 0.312 0.000 1.071 123 T CB 0.578 69.590 68.868 0.240 0.000 1.089 123 T HN 0.324 nan 8.240 nan 0.000 0.527 124 V N 1.472 121.522 119.914 0.228 0.000 3.096 124 V HA 0.608 4.728 4.120 0.000 0.000 0.319 124 V C 1.014 177.029 176.094 -0.131 0.000 1.103 124 V CA -1.241 61.098 62.300 0.065 0.000 1.016 124 V CB 1.393 33.246 31.823 0.051 0.000 1.090 124 V HN 0.644 nan 8.190 nan 0.000 0.449 125 L N 1.062 122.213 121.223 -0.120 0.000 2.307 125 L HA 0.266 4.606 4.340 0.000 0.000 0.211 125 L C 0.688 177.469 176.870 -0.148 0.000 1.099 125 L CA 1.039 55.764 54.840 -0.192 0.000 0.816 125 L CB -0.396 41.595 42.059 -0.115 0.000 0.952 125 L HN 1.041 nan 8.230 nan 0.000 0.455 126 N N -3.126 115.527 118.700 -0.078 0.000 2.934 126 N HA 0.071 4.811 4.740 0.000 0.000 0.253 126 N C 0.171 175.678 175.510 -0.005 0.000 1.466 126 N CA -0.681 52.343 53.050 -0.044 0.000 0.858 126 N CB 0.794 39.258 38.487 -0.037 0.000 1.459 126 N HN -0.193 nan 8.380 nan 0.000 0.532 127 E N -0.018 120.190 120.200 0.014 0.000 2.085 127 E HA -0.206 4.144 4.350 0.000 0.000 0.194 127 E C 0.846 177.466 176.600 0.032 0.000 0.994 127 E CA 1.805 58.226 56.400 0.035 0.000 0.801 127 E CB -0.100 29.623 29.700 0.038 0.000 0.743 127 E HN 0.638 nan 8.360 nan 0.000 0.453 128 E N 0.510 120.721 120.200 0.018 0.000 2.070 128 E HA -0.220 4.130 4.350 0.000 0.000 0.197 128 E C 2.160 178.785 176.600 0.043 0.000 1.004 128 E CA 1.689 58.102 56.400 0.021 0.000 0.805 128 E CB -0.245 29.449 29.700 -0.012 0.000 0.744 128 E HN 0.442 nan 8.360 nan 0.000 0.451 129 Q N -0.266 119.549 119.800 0.024 0.000 2.170 129 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 129 Q C 2.175 178.221 176.000 0.076 0.000 0.976 129 Q CA 1.294 57.127 55.803 0.049 0.000 0.858 129 Q CB -0.205 28.548 28.738 0.025 0.000 0.907 129 Q HN 0.313 nan 8.270 nan 0.000 0.433 130 A N 1.158 124.010 122.820 0.054 0.000 1.841 130 A HA -0.147 4.173 4.320 0.000 0.000 0.214 130 A C 2.102 179.705 177.584 0.031 0.000 1.195 130 A CA 1.062 53.125 52.037 0.044 0.000 0.611 130 A CB -0.756 18.279 19.000 0.059 0.000 0.835 130 A HN 0.272 nan 8.150 nan 0.000 0.443 131 L N -2.089 119.165 121.223 0.051 0.000 2.079 131 L HA -0.219 4.122 4.340 0.000 0.000 0.210 131 L C 2.608 179.512 176.870 0.057 0.000 1.081 131 L CA 1.774 56.639 54.840 0.042 0.000 0.752 131 L CB -0.693 41.397 42.059 0.051 0.000 0.896 131 L HN 0.566 nan 8.230 nan 0.000 0.433 132 Y N 1.120 121.397 120.300 -0.039 0.000 2.224 132 Y HA -0.210 4.340 4.550 0.000 0.000 0.289 132 Y C 2.503 178.365 175.900 -0.064 0.000 1.146 132 Y CA 1.487 59.568 58.100 -0.032 0.000 1.182 132 Y CB -0.126 38.324 38.460 -0.016 0.000 0.983 132 Y HN -0.001 nan 8.280 nan 0.000 0.524 133 R N -0.600 119.844 120.500 -0.093 0.000 2.313 133 R HA 0.189 4.530 4.340 0.000 0.000 0.199 133 R C 1.475 177.565 176.300 -0.349 0.000 0.958 133 R CA 0.516 56.381 56.100 -0.391 0.000 1.047 133 R CB 0.001 29.960 30.300 -0.568 0.000 0.955 133 R HN 0.281 nan 8.270 nan 0.000 0.481 134 A N -0.313 122.386 122.820 -0.202 0.000 2.430 134 A HA 0.371 4.691 4.320 0.000 0.000 0.243 134 A C 1.264 178.746 177.584 -0.171 0.000 1.254 134 A CA 0.423 52.355 52.037 -0.174 0.000 0.914 134 A CB 0.325 19.270 19.000 -0.092 0.000 0.998 134 A HN 0.338 nan 8.150 nan 0.000 0.515 135 G N -1.282 107.400 108.800 -0.198 0.000 2.194 135 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 135 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 135 G C 0.049 174.877 174.900 -0.119 0.000 0.987 135 G CA 0.182 45.176 45.100 -0.177 0.000 0.635 135 G HN 0.279 nan 8.290 nan 0.000 0.520 136 L N 0.717 121.895 121.223 -0.076 0.000 2.468 136 L HA 0.452 4.792 4.340 0.000 0.000 0.254 136 L C 1.298 178.194 176.870 0.042 0.000 1.171 136 L CA 0.221 55.053 54.840 -0.014 0.000 0.809 136 L CB -0.276 41.789 42.059 0.010 0.000 1.155 136 L HN 0.359 nan 8.230 nan 0.000 0.473 137 N N 1.367 120.111 118.700 0.072 0.000 2.710 137 N HA -0.240 4.500 4.740 0.000 0.000 0.249 137 N C 0.997 176.626 175.510 0.197 0.000 1.059 137 N CA 1.061 54.189 53.050 0.130 0.000 0.720 137 N CB -1.116 37.469 38.487 0.165 0.000 0.983 137 N HN 1.015 nan 8.380 nan 0.000 0.544 138 G N -2.645 106.214 108.800 0.098 0.000 2.176 138 G HA2 -0.198 3.762 3.960 0.000 0.000 0.253 138 G HA3 -0.198 3.762 3.960 0.000 0.000 0.253 138 G C 0.516 175.390 174.900 -0.043 0.000 0.979 138 G CA 0.675 45.833 45.100 0.097 0.000 0.641 138 G HN 0.869 nan 8.290 nan 0.000 0.530 139 G N -0.976 107.605 108.800 -0.365 0.000 2.547 139 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 139 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 139 G C -0.410 174.259 174.900 -0.385 0.000 1.211 139 G CA 0.011 44.505 45.100 -1.011 0.000 0.950 139 G HN 0.845 nan 8.290 nan 0.000 0.504 140 H N 0.047 118.878 119.070 -0.400 0.000 2.517 140 H HA 0.313 4.869 4.556 0.000 0.000 0.317 140 H C 0.080 175.359 175.328 -0.081 0.000 1.080 140 H CA -0.853 55.087 56.048 -0.181 0.000 1.301 140 H CB 0.927 30.607 29.762 -0.138 0.000 1.425 140 H HN 0.324 nan 8.280 nan 0.000 0.471 141 N N 3.409 121.763 118.700 -0.576 0.000 2.406 141 N HA -0.049 4.692 4.740 0.000 0.000 0.265 141 N C 0.124 175.173 175.510 -0.769 0.000 1.203 141 N CA 0.229 52.971 53.050 -0.512 0.000 0.945 141 N CB 0.098 38.375 38.487 -0.349 0.000 1.165 141 N HN 0.675 nan 8.380 nan 0.000 0.485 142 H N 1.875 120.433 119.070 -0.853 0.000 2.521 142 H HA 0.037 4.593 4.556 0.000 0.000 0.286 142 H C 1.788 176.206 175.328 -1.516 0.000 1.034 142 H CA 1.139 56.559 56.048 -1.048 0.000 1.278 142 H CB -0.048 29.171 29.762 -0.905 0.000 1.386 142 H HN 0.705 nan 8.280 nan 0.000 0.567 143 G N 0.154 108.358 108.800 -0.993 0.000 2.432 143 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 143 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 143 G C 1.495 176.206 174.900 -0.315 0.000 1.135 143 G CA 0.737 45.473 45.100 -0.607 0.000 0.767 143 G HN 0.481 nan 8.290 nan 0.000 0.550 144 N N 0.828 119.331 118.700 -0.329 0.000 2.084 144 N HA -0.119 4.621 4.740 0.000 0.000 0.190 144 N C 1.586 177.041 175.510 -0.091 0.000 1.030 144 N CA 1.177 54.137 53.050 -0.150 0.000 0.849 144 N CB -0.141 38.266 38.487 -0.133 0.000 1.012 144 N HN 0.158 nan 8.380 nan 0.000 0.423 145 D N 0.484 120.764 120.400 -0.201 0.000 2.123 145 D HA -0.163 4.477 4.640 0.000 0.000 0.196 145 D C 1.725 178.076 176.300 0.085 0.000 0.992 145 D CA 0.894 54.852 54.000 -0.070 0.000 0.833 145 D CB -0.346 40.374 40.800 -0.134 0.000 0.954 145 D HN 0.427 nan 8.370 nan 0.000 0.455 146 W N 1.431 122.740 121.300 0.015 0.000 2.358 146 W HA 0.027 4.687 4.660 0.000 0.000 0.303 146 W C 2.582 179.100 176.519 -0.002 0.000 1.208 146 W CA 0.833 58.185 57.345 0.012 0.000 1.274 146 W CB -1.529 27.937 29.460 0.010 0.000 1.138 146 W HN 0.024 nan 8.180 nan 0.000 0.515 147 G N 0.156 109.080 108.800 0.206 0.000 2.446 147 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 147 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 147 G C 1.762 176.682 174.900 0.034 0.000 1.168 147 G CA 1.636 46.808 45.100 0.120 0.000 0.771 147 G HN 0.240 nan 8.290 nan 0.000 0.551 148 S N 0.994 116.716 115.700 0.037 0.000 2.382 148 S HA 0.017 4.488 4.470 0.000 0.000 0.228 148 S C 2.776 177.314 174.600 -0.102 0.000 1.027 148 S CA 1.147 59.280 58.200 -0.111 0.000 0.991 148 S CB -0.352 62.903 63.200 0.091 0.000 0.823 148 S HN 0.597 nan 8.310 nan 0.000 0.469 149 A N 1.633 124.468 122.820 0.025 0.000 1.902 149 A HA 0.085 4.405 4.320 0.000 0.000 0.217 149 A C 2.354 179.941 177.584 0.005 0.000 1.181 149 A CA 1.705 53.765 52.037 0.038 0.000 0.623 149 A CB -1.074 17.995 19.000 0.115 0.000 0.818 149 A HN 0.511 nan 8.150 nan 0.000 0.443 150 A N -0.533 122.295 122.820 0.013 0.000 1.877 150 A HA -0.020 4.300 4.320 0.000 0.000 0.216 150 A C 2.246 179.808 177.584 -0.037 0.000 1.186 150 A CA 1.857 53.893 52.037 -0.001 0.000 0.620 150 A CB -0.986 18.024 19.000 0.017 0.000 0.822 150 A HN 0.393 nan 8.150 nan 0.000 0.443 151 V N -0.054 119.798 119.914 -0.103 0.000 2.295 151 V HA -0.285 3.835 4.120 0.000 0.000 0.246 151 V C 2.543 178.577 176.094 -0.100 0.000 1.049 151 V CA 2.381 64.597 62.300 -0.139 0.000 1.024 151 V CB -0.749 30.864 31.823 -0.351 0.000 0.648 151 V HN 0.764 nan 8.190 nan 0.000 0.447 152 E N -0.486 119.648 120.200 -0.110 0.000 2.058 152 E HA -0.247 4.103 4.350 0.000 0.000 0.194 152 E C 2.273 178.859 176.600 -0.023 0.000 0.997 152 E CA 1.503 57.871 56.400 -0.053 0.000 0.801 152 E CB -0.064 29.614 29.700 -0.037 0.000 0.746 152 E HN 0.354 nan 8.360 nan 0.000 0.450 153 M N -0.196 119.393 119.600 -0.017 0.000 2.229 153 M HA -0.020 4.460 4.480 0.000 0.000 0.264 153 M C 2.324 178.624 176.300 -0.001 0.000 1.063 153 M CA 1.280 56.577 55.300 -0.005 0.000 1.114 153 M CB -1.130 31.470 32.600 0.000 0.000 1.387 153 M HN 0.229 nan 8.290 nan 0.000 0.420 154 G N 0.237 109.035 108.800 -0.003 0.000 2.402 154 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 154 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 154 G C 1.691 176.595 174.900 0.008 0.000 1.162 154 G CA 0.387 45.492 45.100 0.008 0.000 0.777 154 G HN 0.401 nan 8.290 nan 0.000 0.539 155 L N -0.105 121.118 121.223 0.001 0.000 2.072 155 L HA 0.021 4.361 4.340 0.000 0.000 0.205 155 L C 2.878 179.751 176.870 0.005 0.000 1.079 155 L CA 1.021 55.864 54.840 0.005 0.000 0.752 155 L CB -0.262 41.800 42.059 0.004 0.000 0.906 155 L HN 0.146 nan 8.230 nan 0.000 0.436 156 K N 0.263 120.664 120.400 0.002 0.000 2.283 156 K HA -0.059 4.261 4.320 0.000 0.000 0.202 156 K C 2.030 178.633 176.600 0.004 0.000 1.048 156 K CA 1.085 57.373 56.287 0.003 0.000 0.948 156 K CB -0.130 32.371 32.500 0.002 0.000 0.742 156 K HN 0.254 nan 8.250 nan 0.000 0.458 157 A N 1.293 124.116 122.820 0.005 0.000 2.168 157 A HA 0.003 4.323 4.320 0.000 0.000 0.215 157 A C 0.648 178.236 177.584 0.006 0.000 1.152 157 A CA 0.314 52.354 52.037 0.006 0.000 0.716 157 A CB -0.226 18.780 19.000 0.010 0.000 0.794 157 A HN 0.242 nan 8.150 nan 0.000 0.465 158 L N 0.000 121.227 121.223 0.007 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.062 42.059 0.005 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502