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 1kyx_1_D DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL 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 0.000 176.345 176.300 0.075 0.000 2.045 12 D CA 0.000 54.029 54.000 0.048 0.000 0.868 12 D CB 0.000 40.821 40.800 0.035 0.000 0.688 13 L N 1.058 122.366 121.223 0.142 0.000 2.289 13 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 13 L C -0.127 176.878 176.870 0.224 0.000 1.049 13 L CA -0.494 54.434 54.840 0.146 0.000 0.804 13 L CB 0.808 42.928 42.059 0.103 0.000 1.195 13 L HN 0.024 nan 8.230 nan 0.000 0.428 14 K N 2.442 122.919 120.400 0.127 0.000 2.345 14 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 14 K C -0.081 176.570 176.600 0.084 0.000 0.934 14 K CA -0.479 55.879 56.287 0.117 0.000 0.801 14 K CB 2.258 34.797 32.500 0.065 0.000 1.137 14 K HN 0.752 nan 8.250 nan 0.000 0.424 15 G N 3.593 112.445 108.800 0.087 0.000 4.713 15 G HA2 0.194 4.154 3.960 -0.000 0.000 0.318 15 G HA3 0.194 4.154 3.960 -0.000 0.000 0.318 15 G C -1.509 173.421 174.900 0.051 0.000 1.435 15 G CA -0.966 44.166 45.100 0.054 0.000 0.965 15 G HN 0.239 nan 8.290 nan 0.000 0.542 16 P HA -0.098 nan 4.420 nan 0.000 0.222 16 P C 0.741 178.060 177.300 0.031 0.000 1.147 16 P CA 1.054 64.176 63.100 0.037 0.000 0.790 16 P CB 0.620 32.338 31.700 0.030 0.000 0.780 17 E N -0.713 119.504 120.200 0.027 0.000 2.481 17 E HA 0.164 4.514 4.350 -0.000 0.000 0.198 17 E C 0.547 177.161 176.600 0.024 0.000 1.027 17 E CA -0.309 56.104 56.400 0.021 0.000 0.900 17 E CB 0.080 29.789 29.700 0.015 0.000 0.993 17 E HN 0.326 nan 8.360 nan 0.000 0.482 18 L N 1.639 122.881 121.223 0.033 0.000 2.397 18 L HA 0.230 4.570 4.340 -0.000 0.000 0.271 18 L C 0.388 177.291 176.870 0.056 0.000 1.148 18 L CA 0.020 54.884 54.840 0.039 0.000 0.825 18 L CB 0.506 42.588 42.059 0.038 0.000 1.117 18 L HN -0.146 nan 8.230 nan 0.000 0.456 19 R N 3.793 124.337 120.500 0.073 0.000 2.310 19 R HA 0.552 4.892 4.340 -0.000 0.000 0.324 19 R C -0.986 175.444 176.300 0.216 0.000 0.955 19 R CA -0.546 55.628 56.100 0.124 0.000 0.830 19 R CB 1.374 31.710 30.300 0.061 0.000 1.154 19 R HN 0.381 nan 8.270 nan 0.000 0.458 20 I N 4.514 125.202 120.570 0.197 0.000 2.404 20 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 20 I C -0.520 175.620 176.117 0.039 0.000 0.992 20 I CA -1.049 60.326 61.300 0.124 0.000 1.149 20 I CB 1.510 39.548 38.000 0.064 0.000 1.315 20 I HN 0.427 nan 8.210 nan 0.000 0.446 21 L N 7.796 128.898 121.223 -0.201 0.000 2.317 21 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 21 L C -0.863 175.875 176.870 -0.221 0.000 1.024 21 L CA -0.033 54.525 54.840 -0.469 0.000 0.810 21 L CB 1.268 42.612 42.059 -1.191 0.000 1.240 21 L HN 0.409 nan 8.230 nan 0.000 0.427 22 I N 5.661 126.151 120.570 -0.134 0.000 2.439 22 I HA 0.410 4.580 4.170 -0.000 0.000 0.285 22 I C -1.083 175.022 176.117 -0.020 0.000 1.021 22 I CA -0.758 60.521 61.300 -0.036 0.000 1.091 22 I CB 1.955 39.983 38.000 0.047 0.000 1.242 22 I HN 0.282 nan 8.210 nan 0.000 0.439 23 V N 5.917 125.811 119.914 -0.033 0.000 2.448 23 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 23 V C -0.674 175.436 176.094 0.025 0.000 1.025 23 V CA -0.608 61.662 62.300 -0.050 0.000 0.859 23 V CB 1.451 33.218 31.823 -0.093 0.000 0.988 23 V HN 0.844 nan 8.190 nan 0.000 0.431 24 H N 2.496 121.568 119.070 0.003 0.000 2.768 24 H HA 0.906 5.462 4.556 -0.000 0.000 0.371 24 H C -0.271 175.089 175.328 0.053 0.000 1.151 24 H CA -0.313 55.753 56.048 0.030 0.000 1.165 24 H CB 1.600 31.393 29.762 0.051 0.000 1.722 24 H HN 0.773 nan 8.280 nan 0.000 0.543 25 A N 1.837 124.757 122.820 0.166 0.000 2.259 25 A HA 0.431 4.751 4.320 -0.000 0.000 0.278 25 A C 0.667 178.423 177.584 0.286 0.000 1.107 25 A CA -0.836 51.299 52.037 0.164 0.000 0.828 25 A CB 0.474 19.591 19.000 0.194 0.000 1.111 25 A HN 0.901 nan 8.150 nan 0.000 0.498 26 R N -1.229 119.429 120.500 0.263 0.000 2.472 26 R HA 0.065 4.405 4.340 -0.000 0.000 0.279 26 R C -1.125 175.291 176.300 0.194 0.000 0.953 26 R CA -0.213 56.022 56.100 0.226 0.000 1.088 26 R CB 0.340 30.716 30.300 0.128 0.000 1.197 26 R HN 0.716 nan 8.270 nan 0.000 0.536 27 W N 1.943 123.301 121.300 0.096 0.000 2.272 27 W HA 0.140 4.800 4.660 -0.000 0.000 0.318 27 W C 0.411 176.979 176.519 0.082 0.000 1.255 27 W CA 0.437 57.832 57.345 0.082 0.000 1.200 27 W CB 0.330 29.843 29.460 0.089 0.000 1.170 27 W HN 0.199 nan 8.180 nan 0.000 0.549 28 N N 2.321 121.156 118.700 0.226 0.000 2.727 28 N HA -0.263 4.477 4.740 -0.000 0.000 0.251 28 N C 0.677 176.258 175.510 0.118 0.000 1.040 28 N CA 0.212 53.361 53.050 0.165 0.000 0.712 28 N CB -1.343 37.271 38.487 0.212 0.000 0.912 28 N HN 0.479 nan 8.380 nan 0.000 0.545 29 L N 0.391 121.660 121.223 0.077 0.000 2.081 29 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 29 L C 2.775 179.666 176.870 0.034 0.000 1.080 29 L CA 2.205 57.080 54.840 0.058 0.000 0.754 29 L CB -0.366 41.713 42.059 0.033 0.000 0.893 29 L HN 0.601 nan 8.230 nan 0.000 0.433 30 Q N -0.646 119.171 119.800 0.029 0.000 2.297 30 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 30 Q C 1.912 177.925 176.000 0.022 0.000 0.981 30 Q CA 1.563 57.377 55.803 0.018 0.000 0.876 30 Q CB -0.254 28.494 28.738 0.017 0.000 0.921 30 Q HN 0.480 nan 8.270 nan 0.000 0.446 31 A N 0.903 123.748 122.820 0.042 0.000 2.014 31 A HA 0.092 4.412 4.320 -0.000 0.000 0.210 31 A C 2.044 179.654 177.584 0.045 0.000 1.188 31 A CA 0.168 52.232 52.037 0.045 0.000 0.731 31 A CB 0.006 19.049 19.000 0.072 0.000 0.858 31 A HN 0.282 nan 8.150 nan 0.000 0.464 32 I N 0.718 121.321 120.570 0.054 0.000 2.113 32 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 32 I C 2.307 178.398 176.117 -0.043 0.000 1.070 32 I CA 1.616 62.937 61.300 0.034 0.000 1.332 32 I CB -1.656 36.371 38.000 0.045 0.000 1.044 32 I HN 0.457 nan 8.210 nan 0.000 0.402 33 E N 0.757 120.918 120.200 -0.064 0.000 2.048 33 E HA -0.239 4.110 4.350 -0.000 0.000 0.202 33 E C -0.275 176.287 176.600 -0.063 0.000 1.021 33 E CA 1.834 58.184 56.400 -0.084 0.000 0.825 33 E CB -1.351 28.316 29.700 -0.054 0.000 0.756 33 E HN 0.410 nan 8.360 nan 0.000 0.454 34 P HA -0.178 nan 4.420 nan 0.000 0.216 34 P C 1.378 178.635 177.300 -0.072 0.000 1.153 34 P CA 1.214 64.280 63.100 -0.057 0.000 0.858 34 P CB -0.043 31.624 31.700 -0.055 0.000 0.789 35 L N -1.387 119.804 121.223 -0.052 0.000 2.017 35 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 35 L C 2.416 179.285 176.870 -0.001 0.000 1.073 35 L CA 1.399 56.213 54.840 -0.044 0.000 0.745 35 L CB -1.292 40.824 42.059 0.096 0.000 0.894 35 L HN -0.136 nan 8.230 nan 0.000 0.432 36 V N 0.088 120.000 119.914 -0.003 0.000 2.255 36 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 36 V C 2.585 178.671 176.094 -0.013 0.000 1.051 36 V CA 2.102 64.397 62.300 -0.009 0.000 1.018 36 V CB -0.590 31.162 31.823 -0.119 0.000 0.641 36 V HN 0.430 nan 8.190 nan 0.000 0.445 37 K N 0.264 120.641 120.400 -0.038 0.000 2.020 37 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 37 K C 2.192 178.773 176.600 -0.033 0.000 1.050 37 K CA 1.922 58.190 56.287 -0.032 0.000 0.929 37 K CB -0.800 31.676 32.500 -0.040 0.000 0.714 37 K HN 0.486 nan 8.250 nan 0.000 0.443 38 G N 0.044 108.808 108.800 -0.061 0.000 2.442 38 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 38 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 38 G C 1.526 176.393 174.900 -0.055 0.000 1.141 38 G CA 1.043 46.092 45.100 -0.084 0.000 0.763 38 G HN 0.476 nan 8.290 nan 0.000 0.554 39 A N 0.001 122.807 122.820 -0.023 0.000 1.873 39 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 39 A C 2.615 180.228 177.584 0.048 0.000 1.186 39 A CA 1.699 53.757 52.037 0.035 0.000 0.616 39 A CB -0.618 18.451 19.000 0.114 0.000 0.823 39 A HN 0.233 nan 8.150 nan 0.000 0.442 40 V N 0.191 120.127 119.914 0.037 0.000 2.237 40 V HA -0.296 3.823 4.120 -0.000 0.000 0.245 40 V C 2.447 178.562 176.094 0.036 0.000 1.046 40 V CA 2.399 64.722 62.300 0.040 0.000 1.007 40 V CB -0.947 30.893 31.823 0.029 0.000 0.638 40 V HN 0.639 nan 8.190 nan 0.000 0.445 41 E N -0.239 119.972 120.200 0.017 0.000 2.097 41 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 41 E C 2.281 178.893 176.600 0.020 0.000 1.000 41 E CA 1.956 58.362 56.400 0.010 0.000 0.804 41 E CB -0.308 29.387 29.700 -0.008 0.000 0.740 41 E HN 0.594 nan 8.360 nan 0.000 0.454 42 T N 0.874 115.446 114.554 0.030 0.000 2.746 42 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 42 T C 1.879 176.666 174.700 0.146 0.000 1.039 42 T CA 1.151 63.287 62.100 0.059 0.000 1.142 42 T CB -0.111 68.800 68.868 0.071 0.000 0.866 42 T HN 0.141 nan 8.240 nan 0.000 0.444 43 M N 0.106 119.806 119.600 0.168 0.000 2.117 43 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 43 M C 2.203 178.594 176.300 0.152 0.000 1.065 43 M CA 1.617 57.047 55.300 0.217 0.000 1.114 43 M CB -0.491 32.181 32.600 0.119 0.000 1.361 43 M HN 0.233 nan 8.290 nan 0.000 0.408 44 I N -0.021 120.598 120.570 0.082 0.000 2.110 44 I HA -0.259 3.911 4.170 -0.000 0.000 0.236 44 I C 2.149 178.278 176.117 0.021 0.000 1.068 44 I CA 1.517 62.847 61.300 0.050 0.000 1.333 44 I CB -0.397 37.623 38.000 0.034 0.000 1.054 44 I HN 0.302 nan 8.210 nan 0.000 0.402 45 E N 0.550 120.751 120.200 0.001 0.000 2.204 45 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 45 E C 1.726 178.279 176.600 -0.079 0.000 0.989 45 E CA 0.938 57.321 56.400 -0.029 0.000 0.824 45 E CB 0.079 29.762 29.700 -0.028 0.000 0.756 45 E HN 0.435 nan 8.360 nan 0.000 0.477 46 K N -0.750 119.564 120.400 -0.144 0.000 2.380 46 K HA 0.124 4.443 4.320 -0.000 0.000 0.198 46 K C 0.892 177.155 176.600 -0.561 0.000 1.070 46 K CA 0.135 56.215 56.287 -0.344 0.000 1.040 46 K CB 0.731 32.967 32.500 -0.440 0.000 0.903 46 K HN 0.118 nan 8.250 nan 0.000 0.549 47 H N 0.055 119.131 119.070 0.010 0.000 3.233 47 H HA 0.105 4.660 4.556 -0.000 0.000 0.263 47 H C -0.656 174.681 175.328 0.014 0.000 1.168 47 H CA -0.038 56.018 56.048 0.013 0.000 1.159 47 H CB 0.872 30.645 29.762 0.019 0.000 1.593 47 H HN 0.085 nan 8.280 nan 0.000 0.580 48 D N 0.822 121.264 120.400 0.071 0.000 2.800 48 D HA -0.135 4.505 4.640 -0.000 0.000 0.232 48 D C 0.088 176.427 176.300 0.065 0.000 1.137 48 D CA 0.330 54.361 54.000 0.052 0.000 0.718 48 D CB -1.758 39.066 40.800 0.039 0.000 1.084 48 D HN 0.109 nan 8.370 nan 0.000 0.432 49 V N 0.231 120.196 119.914 0.084 0.000 2.649 49 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 49 V C 1.075 177.202 176.094 0.054 0.000 1.055 49 V CA -0.159 62.184 62.300 0.072 0.000 1.023 49 V CB 1.492 33.365 31.823 0.082 0.000 0.992 49 V HN -0.029 nan 8.190 nan 0.000 0.480 50 K N 3.943 124.371 120.400 0.047 0.000 2.258 50 K HA 0.303 4.623 4.320 -0.000 0.000 0.284 50 K C 0.982 177.607 176.600 0.042 0.000 1.051 50 K CA -0.377 55.934 56.287 0.039 0.000 0.923 50 K CB 1.256 33.775 32.500 0.033 0.000 1.046 50 K HN 0.563 nan 8.250 nan 0.000 0.474 51 L N 3.126 124.371 121.223 0.037 0.000 2.103 51 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 51 L C 2.319 179.214 176.870 0.042 0.000 1.080 51 L CA 1.715 56.578 54.840 0.038 0.000 0.764 51 L CB -0.050 42.027 42.059 0.030 0.000 0.890 51 L HN 0.754 nan 8.230 nan 0.000 0.435 52 E N -1.360 118.863 120.200 0.038 0.000 2.427 52 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 52 E C 0.925 177.555 176.600 0.050 0.000 1.028 52 E CA 0.610 57.034 56.400 0.040 0.000 0.864 52 E CB -0.429 29.289 29.700 0.030 0.000 0.813 52 E HN 0.540 nan 8.360 nan 0.000 0.514 53 N N 0.761 119.493 118.700 0.054 0.000 2.383 53 N HA 0.170 4.910 4.740 -0.000 0.000 0.192 53 N C -0.143 175.428 175.510 0.100 0.000 1.141 53 N CA 0.222 53.313 53.050 0.068 0.000 0.851 53 N CB 0.480 39.002 38.487 0.057 0.000 0.976 53 N HN 0.272 nan 8.380 nan 0.000 0.465 54 I N 1.218 121.842 120.570 0.090 0.000 2.359 54 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 54 I C -0.633 175.538 176.117 0.091 0.000 1.018 54 I CA -0.736 60.618 61.300 0.090 0.000 1.173 54 I CB 1.041 39.081 38.000 0.066 0.000 1.326 54 I HN -0.324 nan 8.210 nan 0.000 0.462 55 D N 7.407 127.874 120.400 0.111 0.000 2.256 55 D HA 0.499 5.139 4.640 -0.000 0.000 0.250 55 D C -0.167 176.149 176.300 0.027 0.000 1.093 55 D CA 0.136 54.189 54.000 0.089 0.000 0.882 55 D CB 1.974 42.867 40.800 0.154 0.000 1.185 55 D HN 0.295 nan 8.370 nan 0.000 0.437 56 I N 2.134 122.731 120.570 0.046 0.000 2.439 56 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 56 I C 0.232 176.377 176.117 0.047 0.000 1.021 56 I CA -0.524 60.813 61.300 0.063 0.000 1.091 56 I CB 1.358 39.420 38.000 0.103 0.000 1.242 56 I HN 0.095 nan 8.210 nan 0.000 0.439 57 E N 3.944 124.143 120.200 -0.001 0.000 2.339 57 E HA 0.683 5.033 4.350 -0.000 0.000 0.262 57 E C -0.972 175.502 176.600 -0.211 0.000 0.934 57 E CA -0.804 55.559 56.400 -0.062 0.000 0.802 57 E CB 2.674 32.338 29.700 -0.060 0.000 1.275 57 E HN 0.611 nan 8.360 nan 0.000 0.427 58 S N -0.566 114.984 115.700 -0.251 0.000 2.595 58 S HA 0.764 5.234 4.470 -0.000 0.000 0.281 58 S C -0.653 173.833 174.600 -0.190 0.000 1.117 58 S CA -0.745 57.196 58.200 -0.432 0.000 0.873 58 S CB 1.474 64.335 63.200 -0.566 0.000 1.108 58 S HN 0.430 nan 8.310 nan 0.000 0.477 59 V N -2.130 117.698 119.914 -0.143 0.000 3.102 59 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 59 V C -2.581 173.541 176.094 0.048 0.000 1.135 59 V CA -2.383 59.902 62.300 -0.026 0.000 1.022 59 V CB 0.802 32.617 31.823 -0.012 0.000 1.056 59 V HN 0.622 nan 8.190 nan 0.000 0.436 60 P HA 0.116 nan 4.420 nan 0.000 0.210 60 P C 0.619 178.130 177.300 0.352 0.000 1.189 60 P CA 2.112 65.336 63.100 0.207 0.000 0.920 60 P CB -0.053 31.773 31.700 0.211 0.000 0.782 61 G N -2.745 106.227 108.800 0.288 0.000 2.816 61 G HA2 0.333 4.293 3.960 -0.000 0.000 0.288 61 G HA3 0.333 4.293 3.960 -0.000 0.000 0.288 61 G C 0.655 175.628 174.900 0.121 0.000 1.334 61 G CA -0.177 45.054 45.100 0.218 0.000 0.978 61 G HN -0.121 nan 8.290 nan 0.000 0.493 62 S N -0.629 115.107 115.700 0.060 0.000 2.419 62 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 62 S C 1.554 176.190 174.600 0.060 0.000 1.019 62 S CA 1.244 59.469 58.200 0.043 0.000 0.982 62 S CB -0.268 62.941 63.200 0.016 0.000 0.789 62 S HN 0.610 nan 8.310 nan 0.000 0.490 63 W N 2.335 123.591 121.300 -0.073 0.000 2.363 63 W HA -0.150 4.510 4.660 0.000 0.000 0.296 63 W C 1.113 177.611 176.519 -0.036 0.000 1.212 63 W CA 1.413 58.722 57.345 -0.060 0.000 1.260 63 W CB -0.152 29.274 29.460 -0.055 0.000 1.131 63 W HN 0.290 nan 8.180 nan 0.000 0.530 64 E N 0.581 120.816 120.200 0.057 0.000 2.427 64 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 64 E C 1.870 178.407 176.600 -0.106 0.000 1.028 64 E CA 0.405 56.785 56.400 -0.033 0.000 0.864 64 E CB -0.659 29.085 29.700 0.074 0.000 0.813 64 E HN 0.080 nan 8.360 nan 0.000 0.514 65 L N 0.908 122.069 121.223 -0.104 0.000 1.971 65 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 65 L C -0.785 175.997 176.870 -0.147 0.000 1.072 65 L CA 2.123 56.897 54.840 -0.109 0.000 0.758 65 L CB -1.518 40.483 42.059 -0.097 0.000 0.889 65 L HN 0.141 nan 8.230 nan 0.000 0.433 66 P HA -0.177 nan 4.420 nan 0.000 0.216 66 P C 1.527 178.727 177.300 -0.167 0.000 1.150 66 P CA 1.331 64.313 63.100 -0.196 0.000 0.837 66 P CB -0.044 31.500 31.700 -0.259 0.000 0.786 67 Q N -1.139 118.550 119.800 -0.185 0.000 2.123 67 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 67 Q C 2.425 178.376 176.000 -0.082 0.000 0.966 67 Q CA 1.453 57.180 55.803 -0.127 0.000 0.845 67 Q CB -0.998 27.665 28.738 -0.125 0.000 0.907 67 Q HN 0.258 nan 8.270 nan 0.000 0.439 68 G N 1.540 110.291 108.800 -0.081 0.000 2.418 68 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 68 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 68 G C 1.469 176.330 174.900 -0.065 0.000 1.158 68 G CA 0.538 45.601 45.100 -0.062 0.000 0.771 68 G HN 0.193 nan 8.290 nan 0.000 0.545 69 I N -0.002 120.518 120.570 -0.083 0.000 2.226 69 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 69 I C 2.853 178.937 176.117 -0.054 0.000 1.100 69 I CA 1.021 62.271 61.300 -0.084 0.000 1.374 69 I CB -0.258 37.683 38.000 -0.098 0.000 1.057 69 I HN 0.112 nan 8.210 nan 0.000 0.413 70 R N 1.284 121.751 120.500 -0.055 0.000 2.083 70 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 70 R C 2.388 178.680 176.300 -0.013 0.000 1.137 70 R CA 1.783 57.861 56.100 -0.035 0.000 0.951 70 R CB -0.279 29.991 30.300 -0.049 0.000 0.851 70 R HN 0.357 nan 8.270 nan 0.000 0.434 71 A N 0.260 123.071 122.820 -0.015 0.000 1.865 71 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 71 A C 2.276 179.876 177.584 0.026 0.000 1.191 71 A CA 2.060 54.098 52.037 0.002 0.000 0.623 71 A CB -0.706 18.292 19.000 -0.003 0.000 0.826 71 A HN 0.441 nan 8.150 nan 0.000 0.444 72 S N -0.056 115.661 115.700 0.028 0.000 2.368 72 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 72 S C 1.806 176.515 174.600 0.183 0.000 1.030 72 S CA 1.525 59.776 58.200 0.086 0.000 0.999 72 S CB -0.651 62.565 63.200 0.026 0.000 0.844 72 S HN 0.760 nan 8.310 nan 0.000 0.459 73 I N -0.711 119.942 120.570 0.138 0.000 3.291 73 I HA 0.177 4.347 4.170 -0.000 0.000 0.279 73 I C 1.853 178.031 176.117 0.101 0.000 1.294 73 I CA 0.709 62.125 61.300 0.193 0.000 1.428 73 I CB -0.286 37.794 38.000 0.133 0.000 1.070 73 I HN 0.165 nan 8.210 nan 0.000 0.478 74 A N 1.420 124.279 122.820 0.065 0.000 2.030 74 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 74 A C 2.438 180.038 177.584 0.027 0.000 1.164 74 A CA 0.323 52.380 52.037 0.033 0.000 0.697 74 A CB -0.201 18.811 19.000 0.019 0.000 0.827 74 A HN 0.401 nan 8.150 nan 0.000 0.457 75 R N -0.310 120.217 120.500 0.044 0.000 2.055 75 R HA 0.101 4.441 4.340 -0.000 0.000 0.221 75 R C 0.048 176.345 176.300 -0.005 0.000 1.154 75 R CA 0.753 56.869 56.100 0.027 0.000 0.975 75 R CB -0.132 30.195 30.300 0.045 0.000 0.869 75 R HN 0.434 nan 8.270 nan 0.000 0.437 76 N N -0.110 118.584 118.700 -0.010 0.000 2.563 76 N HA 0.205 4.945 4.740 -0.000 0.000 0.288 76 N C -0.845 174.483 175.510 -0.302 0.000 1.246 76 N CA -0.164 52.772 53.050 -0.189 0.000 0.946 76 N CB 1.568 39.862 38.487 -0.320 0.000 1.213 76 N HN -0.133 nan 8.380 nan 0.000 0.578 77 T N 1.234 115.508 114.554 -0.467 0.000 2.770 77 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 77 T C -0.981 173.402 174.700 -0.529 0.000 0.988 77 T CA -0.238 61.655 62.100 -0.345 0.000 0.957 77 T CB -0.011 68.749 68.868 -0.179 0.000 0.930 77 T HN 0.217 nan 8.240 nan 0.000 0.443 78 Y N 0.661 120.958 120.300 -0.004 0.000 2.562 78 Y HA 0.395 4.945 4.550 -0.000 0.000 0.343 78 Y C 1.231 177.128 175.900 -0.005 0.000 1.025 78 Y CA -1.212 56.886 58.100 -0.003 0.000 1.082 78 Y CB 1.370 39.828 38.460 -0.003 0.000 1.264 78 Y HN 0.550 nan 8.280 nan 0.000 0.478 79 D N 0.617 121.115 120.400 0.163 0.000 2.301 79 D HA 0.312 4.952 4.640 -0.000 0.000 0.206 79 D C -0.047 176.295 176.300 0.070 0.000 0.979 79 D CA 0.725 54.775 54.000 0.083 0.000 0.874 79 D CB 0.706 41.539 40.800 0.055 0.000 0.968 79 D HN 0.469 nan 8.370 nan 0.000 0.510 80 A N 0.332 123.203 122.820 0.084 0.000 2.605 80 A HA 0.530 4.850 4.320 -0.000 0.000 0.294 80 A C -1.341 176.244 177.584 0.002 0.000 1.062 80 A CA -0.557 51.499 52.037 0.032 0.000 0.682 80 A CB 1.632 20.640 19.000 0.013 0.000 1.278 80 A HN -0.100 nan 8.150 nan 0.000 0.410 81 V N 1.712 121.602 119.914 -0.039 0.000 2.680 81 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 81 V C -0.584 175.461 176.094 -0.081 0.000 1.052 81 V CA -0.359 61.884 62.300 -0.096 0.000 0.908 81 V CB 1.812 33.565 31.823 -0.116 0.000 1.001 81 V HN 0.716 nan 8.190 nan 0.000 0.431 82 I N 2.895 123.418 120.570 -0.079 0.000 2.389 82 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 82 I C 0.607 176.671 176.117 -0.089 0.000 0.999 82 I CA -0.384 60.875 61.300 -0.070 0.000 1.129 82 I CB 1.881 39.888 38.000 0.011 0.000 1.288 82 I HN 0.752 nan 8.210 nan 0.000 0.444 83 G N 7.576 116.288 108.800 -0.146 0.000 2.329 83 G HA2 0.699 4.659 3.960 -0.000 0.000 0.309 83 G HA3 0.699 4.659 3.960 -0.000 0.000 0.309 83 G C -0.629 174.175 174.900 -0.159 0.000 1.110 83 G CA -0.313 44.707 45.100 -0.133 0.000 0.923 83 G HN 0.495 nan 8.290 nan 0.000 0.430 84 I N 1.998 122.542 120.570 -0.045 0.000 2.465 84 I HA 0.713 4.882 4.170 -0.000 0.000 0.291 84 I C 0.494 176.652 176.117 0.068 0.000 1.014 84 I CA -0.589 60.711 61.300 0.001 0.000 1.093 84 I CB 2.384 40.473 38.000 0.149 0.000 1.267 84 I HN 0.627 nan 8.210 nan 0.000 0.431 85 G N 4.350 113.180 108.800 0.050 0.000 2.646 85 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 85 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 85 G C -1.959 173.006 174.900 0.109 0.000 1.445 85 G CA -0.419 44.738 45.100 0.095 0.000 0.814 85 G HN 0.284 nan 8.290 nan 0.000 0.495 86 V N 0.937 120.937 119.914 0.143 0.000 2.482 86 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 86 V C -0.449 175.742 176.094 0.162 0.000 1.026 86 V CA -0.470 61.922 62.300 0.153 0.000 0.856 86 V CB 1.325 33.247 31.823 0.165 0.000 1.001 86 V HN 0.610 nan 8.190 nan 0.000 0.424 87 L N 6.146 127.472 121.223 0.173 0.000 2.287 87 L HA 0.629 4.969 4.340 -0.000 0.000 0.287 87 L C -0.610 176.460 176.870 0.334 0.000 1.022 87 L CA -0.281 54.699 54.840 0.234 0.000 0.814 87 L CB 1.701 43.879 42.059 0.198 0.000 1.217 87 L HN 0.486 nan 8.230 nan 0.000 0.420 88 I N 3.335 124.033 120.570 0.213 0.000 2.378 88 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 88 I C 0.063 176.072 176.117 -0.180 0.000 0.992 88 I CA -1.024 60.281 61.300 0.008 0.000 1.154 88 I CB 1.768 39.789 38.000 0.036 0.000 1.315 88 I HN 0.442 nan 8.210 nan 0.000 0.448 89 K N 4.717 124.654 120.400 -0.771 0.000 2.511 89 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 89 K C 0.104 176.540 176.600 -0.275 0.000 1.008 89 K CA 0.388 56.154 56.287 -0.869 0.000 1.050 89 K CB 0.457 32.328 32.500 -1.048 0.000 0.889 89 K HN 0.740 nan 8.250 nan 0.000 0.484 90 G N 1.384 110.122 108.800 -0.103 0.000 3.008 90 G HA2 0.171 4.131 3.960 -0.000 0.000 0.181 90 G HA3 0.171 4.131 3.960 -0.000 0.000 0.181 90 G C 0.031 174.918 174.900 -0.022 0.000 1.309 90 G CA -0.399 44.681 45.100 -0.033 0.000 1.009 90 G HN 0.563 nan 8.290 nan 0.000 0.584 91 S N -0.602 115.099 115.700 0.002 0.000 2.496 91 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 91 S C 1.457 176.072 174.600 0.024 0.000 0.996 91 S CA 1.100 59.304 58.200 0.006 0.000 0.927 91 S CB -0.209 62.995 63.200 0.006 0.000 0.774 91 S HN 0.931 nan 8.310 nan 0.000 0.524 92 T N -0.920 113.662 114.554 0.047 0.000 2.876 92 T HA 0.419 4.769 4.350 -0.000 0.000 0.277 92 T C 0.817 175.580 174.700 0.105 0.000 0.997 92 T CA -0.727 61.419 62.100 0.076 0.000 0.966 92 T CB 0.463 69.384 68.868 0.088 0.000 1.312 92 T HN -0.136 nan 8.240 nan 0.000 0.598 93 M N 0.061 119.739 119.600 0.131 0.000 2.495 93 M HA 0.124 4.604 4.480 -0.000 0.000 0.237 93 M C 1.789 178.139 176.300 0.083 0.000 1.131 93 M CA 0.281 55.624 55.300 0.072 0.000 1.032 93 M CB -1.594 31.071 32.600 0.109 0.000 1.513 93 M HN 0.758 nan 8.290 nan 0.000 0.488 94 H N 0.099 119.217 119.070 0.080 0.000 2.289 94 H HA -0.257 4.299 4.556 -0.000 0.000 0.294 94 H C 1.916 177.266 175.328 0.037 0.000 1.095 94 H CA 2.436 58.525 56.048 0.069 0.000 1.256 94 H CB -0.223 29.555 29.762 0.027 0.000 1.359 94 H HN 0.354 nan 8.280 nan 0.000 0.487 95 F N 1.965 121.935 119.950 0.033 0.000 2.063 95 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 95 F C 2.263 177.996 175.800 -0.111 0.000 1.109 95 F CA 2.240 60.218 58.000 -0.037 0.000 1.212 95 F CB -0.337 38.645 39.000 -0.030 0.000 0.973 95 F HN 0.154 nan 8.300 nan 0.000 0.480 96 E N -0.535 119.492 120.200 -0.290 0.000 2.031 96 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 96 E C 2.027 178.329 176.600 -0.497 0.000 0.994 96 E CA 2.167 58.263 56.400 -0.507 0.000 0.800 96 E CB -0.717 28.675 29.700 -0.514 0.000 0.752 96 E HN 0.580 nan 8.360 nan 0.000 0.447 97 Y N 0.069 120.282 120.300 -0.145 0.000 2.263 97 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 97 Y C 2.103 177.925 175.900 -0.129 0.000 1.130 97 Y CA 0.488 58.511 58.100 -0.129 0.000 1.179 97 Y CB -0.422 37.957 38.460 -0.134 0.000 0.998 97 Y HN 0.033 nan 8.280 nan 0.000 0.532 98 I N -1.064 119.450 120.570 -0.094 0.000 2.202 98 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 98 I C 2.324 178.417 176.117 -0.040 0.000 1.091 98 I CA 1.354 62.642 61.300 -0.020 0.000 1.368 98 I CB -0.532 37.411 38.000 -0.094 0.000 1.058 98 I HN 0.089 nan 8.210 nan 0.000 0.410 99 S N 0.248 115.807 115.700 -0.235 0.000 2.359 99 S HA -0.288 4.182 4.470 -0.000 0.000 0.223 99 S C 1.963 176.472 174.600 -0.151 0.000 1.039 99 S CA 1.801 59.831 58.200 -0.284 0.000 1.042 99 S CB -0.375 62.473 63.200 -0.587 0.000 0.915 99 S HN 0.472 nan 8.310 nan 0.000 0.439 100 E N 0.897 121.037 120.200 -0.101 0.000 2.077 100 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 100 E C 2.163 178.847 176.600 0.140 0.000 0.989 100 E CA 1.039 57.459 56.400 0.033 0.000 0.800 100 E CB -0.229 29.519 29.700 0.081 0.000 0.746 100 E HN 0.477 nan 8.360 nan 0.000 0.452 101 A N 0.463 123.356 122.820 0.121 0.000 1.898 101 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 101 A C 2.386 179.969 177.584 -0.003 0.000 1.181 101 A CA 1.286 53.396 52.037 0.121 0.000 0.620 101 A CB -0.545 18.610 19.000 0.258 0.000 0.819 101 A HN 0.218 nan 8.150 nan 0.000 0.442 102 V N -0.521 119.369 119.914 -0.039 0.000 2.307 102 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 102 V C 2.564 178.583 176.094 -0.126 0.000 1.045 102 V CA 1.895 64.118 62.300 -0.129 0.000 1.024 102 V CB -0.716 31.049 31.823 -0.097 0.000 0.651 102 V HN 0.353 nan 8.190 nan 0.000 0.449 103 V N -0.460 119.381 119.914 -0.121 0.000 2.332 103 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 103 V C 2.427 178.403 176.094 -0.196 0.000 1.055 103 V CA 2.066 64.260 62.300 -0.177 0.000 1.038 103 V CB -0.838 30.855 31.823 -0.217 0.000 0.651 103 V HN 0.624 nan 8.190 nan 0.000 0.450 104 H N -0.058 118.959 119.070 -0.089 0.000 2.389 104 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 104 H C 2.371 177.639 175.328 -0.099 0.000 1.081 104 H CA 1.524 57.525 56.048 -0.078 0.000 1.345 104 H CB -0.497 29.230 29.762 -0.059 0.000 1.393 104 H HN 0.496 nan 8.280 nan 0.000 0.520 105 G N 0.946 109.731 108.800 -0.025 0.000 2.418 105 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 105 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 105 G C 1.945 176.779 174.900 -0.110 0.000 1.158 105 G CA 0.452 45.488 45.100 -0.106 0.000 0.771 105 G HN 0.242 nan 8.290 nan 0.000 0.545 106 L N -0.607 120.542 121.223 -0.123 0.000 2.017 106 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 106 L C 2.831 179.643 176.870 -0.097 0.000 1.073 106 L CA 1.477 56.244 54.840 -0.121 0.000 0.745 106 L CB -0.357 41.618 42.059 -0.140 0.000 0.894 106 L HN 0.282 nan 8.230 nan 0.000 0.432 107 M N 0.051 119.596 119.600 -0.092 0.000 2.117 107 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 107 M C 2.372 178.645 176.300 -0.045 0.000 1.065 107 M CA 1.753 57.011 55.300 -0.070 0.000 1.114 107 M CB -0.461 32.095 32.600 -0.072 0.000 1.361 107 M HN 0.015 nan 8.290 nan 0.000 0.408 108 R N -0.705 119.774 120.500 -0.034 0.000 2.073 108 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 108 R C 1.835 178.111 176.300 -0.040 0.000 1.134 108 R CA 2.020 58.103 56.100 -0.028 0.000 0.952 108 R CB -0.566 29.718 30.300 -0.027 0.000 0.850 108 R HN 0.363 nan 8.270 nan 0.000 0.433 109 V N 0.563 120.444 119.914 -0.056 0.000 2.407 109 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 109 V C 2.403 178.472 176.094 -0.042 0.000 1.055 109 V CA 2.079 64.347 62.300 -0.054 0.000 1.049 109 V CB -0.824 30.956 31.823 -0.071 0.000 0.662 109 V HN 0.696 nan 8.190 nan 0.000 0.455 110 G N -0.532 108.240 108.800 -0.047 0.000 2.402 110 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 110 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 110 G C 1.550 176.434 174.900 -0.026 0.000 1.162 110 G CA 0.695 45.772 45.100 -0.038 0.000 0.777 110 G HN 0.479 nan 8.290 nan 0.000 0.539 111 L N 0.201 121.409 121.223 -0.026 0.000 2.240 111 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 111 L C 2.232 179.093 176.870 -0.015 0.000 1.106 111 L CA 0.601 55.431 54.840 -0.018 0.000 0.793 111 L CB -0.157 41.893 42.059 -0.015 0.000 0.927 111 L HN 0.051 nan 8.230 nan 0.000 0.446 112 D N -0.550 119.840 120.400 -0.018 0.000 2.123 112 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 112 D C 2.397 178.690 176.300 -0.011 0.000 0.976 112 D CA 1.625 55.615 54.000 -0.015 0.000 0.831 112 D CB 0.084 40.873 40.800 -0.020 0.000 0.974 112 D HN 0.262 nan 8.370 nan 0.000 0.469 113 S N -1.238 114.455 115.700 -0.011 0.000 2.458 113 S HA 0.206 4.676 4.470 -0.000 0.000 0.223 113 S C 1.854 176.453 174.600 -0.001 0.000 1.019 113 S CA 0.992 59.190 58.200 -0.004 0.000 0.937 113 S CB 0.440 63.640 63.200 0.000 0.000 0.788 113 S HN 0.290 nan 8.310 nan 0.000 0.511 114 G N 0.334 109.132 108.800 -0.004 0.000 2.176 114 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 114 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 114 G C 0.003 174.904 174.900 0.002 0.000 0.979 114 G CA 0.102 45.201 45.100 -0.002 0.000 0.641 114 G HN 0.791 nan 8.290 nan 0.000 0.530 115 V N 1.796 121.712 119.914 0.005 0.000 2.407 115 V HA 0.453 4.573 4.120 -0.000 0.000 0.278 115 V C -1.671 174.422 176.094 -0.002 0.000 1.037 115 V CA -1.722 60.585 62.300 0.013 0.000 0.900 115 V CB 1.561 33.404 31.823 0.033 0.000 0.983 115 V HN 0.093 nan 8.190 nan 0.000 0.459 116 P HA 0.085 nan 4.420 nan 0.000 0.263 116 P C -0.707 176.575 177.300 -0.030 0.000 1.195 116 P CA 0.228 63.318 63.100 -0.016 0.000 0.762 116 P CB 0.413 32.107 31.700 -0.010 0.000 0.799 117 V N 6.312 126.197 119.914 -0.049 0.000 2.357 117 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 117 V C 0.320 176.358 176.094 -0.094 0.000 1.018 117 V CA -0.601 61.655 62.300 -0.074 0.000 0.841 117 V CB 1.178 32.951 31.823 -0.083 0.000 0.991 117 V HN 0.360 nan 8.190 nan 0.000 0.437 118 I N 5.226 125.733 120.570 -0.105 0.000 2.395 118 I HA 0.262 4.431 4.170 -0.000 0.000 0.289 118 I C -0.039 175.918 176.117 -0.266 0.000 1.023 118 I CA -0.394 60.821 61.300 -0.142 0.000 1.350 118 I CB 1.351 39.301 38.000 -0.083 0.000 1.409 118 I HN 0.471 nan 8.210 nan 0.000 0.507 119 L N 6.954 127.980 121.223 -0.328 0.000 2.342 119 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 119 L C 0.842 177.187 176.870 -0.875 0.000 1.095 119 L CA 0.494 55.074 54.840 -0.432 0.000 0.843 119 L CB 0.220 42.108 42.059 -0.285 0.000 1.201 119 L HN 0.692 nan 8.230 nan 0.000 0.445 120 G N 5.307 113.518 108.800 -0.982 0.000 4.291 120 G HA2 0.283 4.243 3.960 -0.000 0.000 0.304 120 G HA3 0.283 4.243 3.960 -0.000 0.000 0.304 120 G C -0.645 173.746 174.900 -0.848 0.000 1.264 120 G CA -0.267 43.722 45.100 -1.851 0.000 1.039 120 G HN 0.451 nan 8.290 nan 0.000 0.578 121 L N 1.045 121.976 121.223 -0.487 0.000 2.282 121 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 121 L C -0.411 176.433 176.870 -0.043 0.000 1.033 121 L CA -0.686 54.046 54.840 -0.179 0.000 0.807 121 L CB 1.211 43.178 42.059 -0.152 0.000 1.209 121 L HN -0.004 nan 8.230 nan 0.000 0.423 122 L N 4.448 125.710 121.223 0.066 0.000 2.282 122 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 122 L C -0.065 176.881 176.870 0.128 0.000 1.033 122 L CA -0.568 54.343 54.840 0.119 0.000 0.807 122 L CB 1.539 43.686 42.059 0.147 0.000 1.209 122 L HN 0.671 nan 8.230 nan 0.000 0.423 123 T N 0.427 115.070 114.554 0.148 0.000 3.155 123 T HA 0.506 4.856 4.350 -0.000 0.000 0.384 123 T C -0.280 174.604 174.700 0.307 0.000 1.351 123 T CA -0.692 61.571 62.100 0.272 0.000 1.198 123 T CB 0.579 69.535 68.868 0.145 0.000 1.106 123 T HN 0.328 nan 8.240 nan 0.000 0.564 124 V N 1.669 121.718 119.914 0.225 0.000 2.975 124 V HA 0.597 4.717 4.120 -0.000 0.000 0.318 124 V C 1.074 177.082 176.094 -0.142 0.000 1.077 124 V CA -1.169 61.167 62.300 0.061 0.000 1.000 124 V CB 1.339 33.191 31.823 0.048 0.000 1.066 124 V HN 0.669 nan 8.190 nan 0.000 0.452 125 L N 1.334 122.472 121.223 -0.141 0.000 2.270 125 L HA 0.245 4.585 4.340 -0.000 0.000 0.210 125 L C 0.644 177.416 176.870 -0.164 0.000 1.104 125 L CA 0.935 55.642 54.840 -0.222 0.000 0.804 125 L CB -0.511 41.466 42.059 -0.136 0.000 0.937 125 L HN 1.030 nan 8.230 nan 0.000 0.450 126 N N -2.921 115.726 118.700 -0.089 0.000 2.825 126 N HA 0.086 4.826 4.740 -0.000 0.000 0.253 126 N C 0.172 175.675 175.510 -0.012 0.000 1.426 126 N CA -0.698 52.321 53.050 -0.052 0.000 0.851 126 N CB 0.854 39.314 38.487 -0.044 0.000 1.470 126 N HN -0.178 nan 8.380 nan 0.000 0.517 127 E N 0.152 120.355 120.200 0.005 0.000 2.085 127 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 127 E C 0.782 177.401 176.600 0.032 0.000 0.994 127 E CA 1.948 58.365 56.400 0.028 0.000 0.801 127 E CB -0.112 29.606 29.700 0.029 0.000 0.743 127 E HN 0.666 nan 8.360 nan 0.000 0.453 128 E N 0.555 120.767 120.200 0.020 0.000 2.070 128 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 128 E C 2.205 178.836 176.600 0.050 0.000 1.004 128 E CA 1.765 58.181 56.400 0.027 0.000 0.805 128 E CB -0.279 29.419 29.700 -0.004 0.000 0.744 128 E HN 0.442 nan 8.360 nan 0.000 0.451 129 Q N -0.155 119.663 119.800 0.029 0.000 2.170 129 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 129 Q C 2.209 178.262 176.000 0.088 0.000 0.976 129 Q CA 1.319 57.154 55.803 0.053 0.000 0.858 129 Q CB -0.207 28.544 28.738 0.023 0.000 0.907 129 Q HN 0.342 nan 8.270 nan 0.000 0.433 130 A N 0.925 123.784 122.820 0.065 0.000 1.872 130 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 130 A C 2.069 179.685 177.584 0.054 0.000 1.187 130 A CA 0.871 52.944 52.037 0.060 0.000 0.614 130 A CB -0.590 18.452 19.000 0.070 0.000 0.826 130 A HN 0.262 nan 8.150 nan 0.000 0.442 131 L N -2.076 119.188 121.223 0.069 0.000 2.083 131 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 131 L C 2.589 179.505 176.870 0.076 0.000 1.083 131 L CA 1.646 56.522 54.840 0.060 0.000 0.752 131 L CB -0.644 41.453 42.059 0.064 0.000 0.899 131 L HN 0.560 nan 8.230 nan 0.000 0.433 132 Y N 1.168 121.458 120.300 -0.017 0.000 2.181 132 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 132 Y C 2.550 178.437 175.900 -0.021 0.000 1.146 132 Y CA 1.486 59.580 58.100 -0.009 0.000 1.164 132 Y CB -0.100 38.360 38.460 0.000 0.000 0.982 132 Y HN -0.013 nan 8.280 nan 0.000 0.515 133 R N -0.506 119.968 120.500 -0.042 0.000 2.313 133 R HA 0.158 4.497 4.340 -0.000 0.000 0.199 133 R C 1.546 177.714 176.300 -0.221 0.000 0.958 133 R CA 0.535 56.475 56.100 -0.266 0.000 1.047 133 R CB -0.051 29.962 30.300 -0.479 0.000 0.955 133 R HN 0.284 nan 8.270 nan 0.000 0.481 134 A N -0.072 122.664 122.820 -0.140 0.000 2.387 134 A HA 0.350 4.670 4.320 -0.000 0.000 0.234 134 A C 1.273 178.769 177.584 -0.148 0.000 1.253 134 A CA 0.440 52.397 52.037 -0.132 0.000 0.894 134 A CB 0.231 19.195 19.000 -0.061 0.000 0.963 134 A HN 0.348 nan 8.150 nan 0.000 0.508 135 G N -1.542 107.150 108.800 -0.180 0.000 2.175 135 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.244 135 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.244 135 G C -0.067 174.761 174.900 -0.120 0.000 0.982 135 G CA 0.304 45.298 45.100 -0.176 0.000 0.641 135 G HN 0.327 nan 8.290 nan 0.000 0.527 136 L N 0.410 121.586 121.223 -0.079 0.000 2.431 136 L HA 0.567 4.907 4.340 -0.000 0.000 0.260 136 L C 1.099 177.990 176.870 0.034 0.000 1.098 136 L CA -0.206 54.624 54.840 -0.017 0.000 0.800 136 L CB 0.353 42.418 42.059 0.009 0.000 1.210 136 L HN 0.244 nan 8.230 nan 0.000 0.465 137 N N 1.508 120.249 118.700 0.068 0.000 2.708 137 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 137 N C 0.924 176.547 175.510 0.188 0.000 1.017 137 N CA 1.097 54.223 53.050 0.127 0.000 0.742 137 N CB -1.297 37.292 38.487 0.169 0.000 0.943 137 N HN 1.045 nan 8.380 nan 0.000 0.539 138 G N -2.811 106.040 108.800 0.085 0.000 2.176 138 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 138 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 138 G C 0.526 175.395 174.900 -0.053 0.000 0.979 138 G CA 0.740 45.890 45.100 0.082 0.000 0.641 138 G HN 0.923 nan 8.290 nan 0.000 0.530 139 G N -1.026 107.550 108.800 -0.373 0.000 2.522 139 G HA2 0.563 4.523 3.960 -0.000 0.000 0.304 139 G HA3 0.563 4.523 3.960 -0.000 0.000 0.304 139 G C -0.426 174.250 174.900 -0.373 0.000 1.210 139 G CA -0.004 44.523 45.100 -0.955 0.000 0.960 139 G HN 0.876 nan 8.290 nan 0.000 0.497 140 H N 0.117 118.957 119.070 -0.385 0.000 2.517 140 H HA 0.307 4.863 4.556 -0.000 0.000 0.317 140 H C 0.171 175.428 175.328 -0.119 0.000 1.080 140 H CA -0.825 55.099 56.048 -0.206 0.000 1.301 140 H CB 0.860 30.511 29.762 -0.186 0.000 1.425 140 H HN 0.336 nan 8.280 nan 0.000 0.471 141 N N 3.434 121.765 118.700 -0.614 0.000 2.431 141 N HA -0.059 4.681 4.740 -0.000 0.000 0.265 141 N C 0.096 175.105 175.510 -0.834 0.000 1.184 141 N CA 0.274 53.002 53.050 -0.537 0.000 0.943 141 N CB 0.215 38.480 38.487 -0.369 0.000 1.080 141 N HN 0.701 nan 8.380 nan 0.000 0.477 142 H N 1.957 120.518 119.070 -0.849 0.000 2.524 142 H HA 0.084 4.640 4.556 -0.000 0.000 0.282 142 H C 1.784 176.166 175.328 -1.577 0.000 1.016 142 H CA 1.075 56.495 56.048 -1.047 0.000 1.270 142 H CB 0.002 29.256 29.762 -0.847 0.000 1.394 142 H HN 0.729 nan 8.280 nan 0.000 0.568 143 G N 0.287 108.442 108.800 -1.075 0.000 2.432 143 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 143 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 143 G C 1.466 176.132 174.900 -0.390 0.000 1.135 143 G CA 0.850 45.525 45.100 -0.708 0.000 0.767 143 G HN 0.481 nan 8.290 nan 0.000 0.550 144 N N 0.807 119.280 118.700 -0.378 0.000 2.084 144 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 144 N C 1.554 176.996 175.510 -0.114 0.000 1.030 144 N CA 1.174 54.116 53.050 -0.180 0.000 0.849 144 N CB -0.132 38.266 38.487 -0.149 0.000 1.012 144 N HN 0.187 nan 8.380 nan 0.000 0.423 145 D N 0.277 120.546 120.400 -0.217 0.000 2.144 145 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 145 D C 1.602 177.963 176.300 0.101 0.000 0.984 145 D CA 0.832 54.796 54.000 -0.060 0.000 0.834 145 D CB -0.240 40.509 40.800 -0.084 0.000 0.955 145 D HN 0.443 nan 8.370 nan 0.000 0.465 146 W N 1.490 122.797 121.300 0.010 0.000 2.388 146 W HA 0.084 4.744 4.660 -0.000 0.000 0.294 146 W C 2.547 179.060 176.519 -0.011 0.000 1.212 146 W CA 0.653 58.000 57.345 0.004 0.000 1.271 146 W CB -1.455 28.012 29.460 0.011 0.000 1.126 146 W HN -0.003 nan 8.180 nan 0.000 0.535 147 G N 0.293 109.202 108.800 0.182 0.000 2.421 147 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 147 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 147 G C 1.716 176.623 174.900 0.012 0.000 1.171 147 G CA 1.617 46.778 45.100 0.102 0.000 0.775 147 G HN 0.226 nan 8.290 nan 0.000 0.543 148 S N 1.194 116.908 115.700 0.024 0.000 2.382 148 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 148 S C 2.755 177.283 174.600 -0.120 0.000 1.027 148 S CA 1.199 59.325 58.200 -0.124 0.000 0.991 148 S CB -0.373 62.885 63.200 0.095 0.000 0.823 148 S HN 0.597 nan 8.310 nan 0.000 0.469 149 A N 1.769 124.595 122.820 0.010 0.000 1.902 149 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 149 A C 2.392 179.969 177.584 -0.012 0.000 1.181 149 A CA 1.655 53.705 52.037 0.021 0.000 0.623 149 A CB -1.173 17.880 19.000 0.088 0.000 0.818 149 A HN 0.511 nan 8.150 nan 0.000 0.443 150 A N -0.440 122.379 122.820 -0.001 0.000 1.883 150 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 150 A C 2.255 179.810 177.584 -0.049 0.000 1.186 150 A CA 2.016 54.045 52.037 -0.013 0.000 0.624 150 A CB -1.091 17.914 19.000 0.009 0.000 0.822 150 A HN 0.422 nan 8.150 nan 0.000 0.444 151 V N -0.022 119.821 119.914 -0.119 0.000 2.287 151 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 151 V C 2.569 178.597 176.094 -0.110 0.000 1.053 151 V CA 2.424 64.630 62.300 -0.156 0.000 1.027 151 V CB -0.769 30.821 31.823 -0.389 0.000 0.646 151 V HN 0.791 nan 8.190 nan 0.000 0.447 152 E N -0.517 119.612 120.200 -0.118 0.000 2.077 152 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 152 E C 2.254 178.837 176.600 -0.028 0.000 0.989 152 E CA 1.452 57.818 56.400 -0.057 0.000 0.800 152 E CB -0.055 29.622 29.700 -0.040 0.000 0.746 152 E HN 0.375 nan 8.360 nan 0.000 0.452 153 M N -0.170 119.415 119.600 -0.025 0.000 2.254 153 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 153 M C 2.341 178.636 176.300 -0.008 0.000 1.066 153 M CA 1.251 56.543 55.300 -0.013 0.000 1.123 153 M CB -1.021 31.572 32.600 -0.012 0.000 1.388 153 M HN 0.234 nan 8.290 nan 0.000 0.425 154 G N 0.292 109.087 108.800 -0.009 0.000 2.402 154 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 154 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 154 G C 1.697 176.599 174.900 0.003 0.000 1.162 154 G CA 0.346 45.448 45.100 0.003 0.000 0.777 154 G HN 0.381 nan 8.290 nan 0.000 0.539 155 L N -0.091 121.131 121.223 -0.003 0.000 2.056 155 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 155 L C 2.753 179.625 176.870 0.003 0.000 1.078 155 L CA 1.061 55.902 54.840 0.002 0.000 0.749 155 L CB -0.260 41.801 42.059 0.002 0.000 0.901 155 L HN 0.149 nan 8.230 nan 0.000 0.433 156 K N 0.094 120.494 120.400 -0.000 0.000 2.515 156 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 156 K C 1.692 178.293 176.600 0.002 0.000 1.038 156 K CA 0.796 57.084 56.287 0.001 0.000 0.967 156 K CB 0.006 32.506 32.500 0.000 0.000 0.780 156 K HN 0.259 nan 8.250 nan 0.000 0.483 157 A N 0.971 123.792 122.820 0.002 0.000 2.308 157 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 157 A C 0.476 178.062 177.584 0.004 0.000 1.216 157 A CA -0.089 51.950 52.037 0.003 0.000 0.864 157 A CB -0.187 18.816 19.000 0.005 0.000 0.902 157 A HN 0.242 nan 8.150 nan 0.000 0.499 158 L N 0.000 121.226 121.223 0.004 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.843 54.840 0.004 0.000 0.813 158 L CB 0.000 42.061 42.059 0.003 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502