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 2e85_1_B DATA FIRST_RESID -2 DATA SEQUENCE ASAVTDVLLC VGNSMMGDDG AGPLLAEKCA AAPKGNWVVI DGGSAPENDI DATA SEQUENCE VAIRELRPTR LLIVDATDMG LNPGEIRIID PDDIAEMFMM TTHNMPLNYL DATA SEQUENCE IDQLKEDIGE VIFLGIQPDI VGFYYPMTQP IKDAVETVYQ RLEGWEGNGG DATA SEQUENCE FAQLAVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 -2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 -2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 -1 S N 1.428 117.123 115.700 -0.008 0.000 2.436 -1 S HA 0.318 4.790 4.470 0.002 0.000 0.228 -1 S C 1.439 176.031 174.600 -0.014 0.000 1.014 -1 S CA 1.489 59.684 58.200 -0.009 0.000 0.950 -1 S CB -0.177 63.019 63.200 -0.007 0.000 0.784 -1 S HN 2.752 nan 8.310 nan 0.000 0.504 0 A N -0.242 122.567 122.820 -0.018 0.000 2.887 0 A HA -0.111 4.211 4.320 0.002 0.000 0.257 0 A C 0.404 177.966 177.584 -0.037 0.000 1.372 0 A CA 0.683 52.704 52.037 -0.026 0.000 0.879 0 A CB -2.648 16.337 19.000 -0.024 0.000 1.082 0 A HN 0.784 nan 8.150 nan 0.000 0.703 1 V N 0.608 120.503 119.914 -0.033 0.000 2.715 1 V HA 0.426 4.547 4.120 0.002 0.000 0.299 1 V C 1.585 177.642 176.094 -0.061 0.000 1.054 1 V CA 1.026 63.301 62.300 -0.042 0.000 1.077 1 V CB 1.206 33.014 31.823 -0.024 0.000 0.972 1 V HN 1.065 nan 8.190 nan 0.000 0.484 2 T N -0.051 114.444 114.554 -0.097 0.000 3.361 2 T HA 0.200 4.551 4.350 0.002 0.000 0.241 2 T C 0.124 174.725 174.700 -0.166 0.000 0.998 2 T CA -0.300 61.724 62.100 -0.126 0.000 1.215 2 T CB 0.212 68.986 68.868 -0.157 0.000 1.196 2 T HN 0.494 nan 8.240 nan 0.000 0.376 3 D N 1.543 121.773 120.400 -0.283 0.000 2.177 3 D HA 0.657 5.299 4.640 0.002 0.000 0.247 3 D C -0.882 175.380 176.300 -0.064 0.000 1.063 3 D CA -0.210 53.550 54.000 -0.401 0.000 0.867 3 D CB 2.245 42.319 40.800 -1.209 0.000 1.168 3 D HN 0.205 nan 8.370 nan 0.000 0.445 4 V N 2.310 122.323 119.914 0.164 0.000 2.656 4 V HA 0.361 4.482 4.120 0.002 0.000 0.307 4 V C -0.716 175.587 176.094 0.347 0.000 1.051 4 V CA -0.931 61.512 62.300 0.238 0.000 0.893 4 V CB 2.243 34.129 31.823 0.105 0.000 0.999 4 V HN 0.308 nan 8.190 nan 0.000 0.426 5 L N 5.666 127.012 121.223 0.204 0.000 2.319 5 L HA 0.699 5.041 4.340 0.002 0.000 0.281 5 L C -1.057 175.771 176.870 -0.070 0.000 1.005 5 L CA -0.372 54.424 54.840 -0.073 0.000 0.828 5 L CB 1.376 43.267 42.059 -0.279 0.000 1.227 5 L HN 0.636 nan 8.230 nan 0.000 0.415 6 L N 6.167 127.334 121.223 -0.094 0.000 2.265 6 L HA 0.548 4.890 4.340 0.002 0.000 0.289 6 L C -0.924 175.881 176.870 -0.108 0.000 1.033 6 L CA 0.122 54.923 54.840 -0.064 0.000 0.814 6 L CB 0.913 42.957 42.059 -0.025 0.000 1.203 6 L HN 0.768 nan 8.230 nan 0.000 0.423 7 C N 5.041 124.288 119.300 -0.088 0.000 2.273 7 C HA 0.678 5.139 4.460 0.002 0.000 0.328 7 C C 0.088 175.037 174.990 -0.068 0.000 1.275 7 C CA -0.849 58.107 59.018 -0.103 0.000 1.704 7 C CB 0.681 28.366 27.740 -0.091 0.000 2.326 7 C HN 0.613 nan 8.230 nan 0.000 0.517 8 V N 3.849 123.720 119.914 -0.071 0.000 2.513 8 V HA 0.991 5.112 4.120 0.002 0.000 0.299 8 V C 0.573 176.646 176.094 -0.036 0.000 1.035 8 V CA 0.431 62.711 62.300 -0.034 0.000 0.889 8 V CB 1.294 33.117 31.823 -0.001 0.000 0.988 8 V HN 1.257 nan 8.190 nan 0.000 0.440 9 G N 3.172 111.958 108.800 -0.023 0.000 2.359 9 G HA2 0.237 4.198 3.960 0.002 0.000 0.293 9 G HA3 0.237 4.198 3.960 0.002 0.000 0.293 9 G C -1.862 173.025 174.900 -0.021 0.000 1.300 9 G CA -0.646 44.439 45.100 -0.024 0.000 0.888 9 G HN 0.699 nan 8.290 nan 0.000 0.541 10 N N -0.562 118.125 118.700 -0.022 0.000 2.480 10 N HA 0.471 5.213 4.740 0.002 0.000 0.289 10 N C 0.813 176.302 175.510 -0.034 0.000 1.073 10 N CA -0.016 53.024 53.050 -0.017 0.000 0.885 10 N CB 1.991 40.478 38.487 0.000 0.000 1.421 10 N HN 0.312 nan 8.380 nan 0.000 0.503 11 S N 2.253 117.924 115.700 -0.049 0.000 2.474 11 S HA 0.006 4.478 4.470 0.002 0.000 0.235 11 S C 1.455 175.982 174.600 -0.121 0.000 0.997 11 S CA 0.618 58.771 58.200 -0.079 0.000 0.949 11 S CB -0.014 63.133 63.200 -0.088 0.000 0.766 11 S HN 0.600 nan 8.310 nan 0.000 0.517 12 M N 0.515 120.053 119.600 -0.104 0.000 2.568 12 M HA 0.297 4.779 4.480 0.002 0.000 0.226 12 M C 0.138 176.371 176.300 -0.111 0.000 1.148 12 M CA 0.576 55.773 55.300 -0.171 0.000 1.007 12 M CB -0.518 32.044 32.600 -0.062 0.000 1.651 12 M HN 0.209 nan 8.290 nan 0.000 0.488 13 M N -0.187 119.371 119.600 -0.069 0.000 3.004 13 M HA 0.320 4.801 4.480 0.002 0.000 0.365 13 M C 0.968 177.235 176.300 -0.054 0.000 1.317 13 M CA -0.087 55.175 55.300 -0.062 0.000 0.821 13 M CB -0.246 32.341 32.600 -0.022 0.000 1.387 13 M HN 0.413 nan 8.290 nan 0.000 0.501 14 G N 1.743 110.527 108.800 -0.027 0.000 2.591 14 G HA2 -0.325 3.636 3.960 0.002 0.000 0.298 14 G HA3 -0.325 3.636 3.960 0.002 0.000 0.298 14 G C 0.571 175.486 174.900 0.026 0.000 1.195 14 G CA 0.632 45.769 45.100 0.062 0.000 0.989 14 G HN 0.404 nan 8.290 nan 0.000 0.551 15 D N 0.730 121.159 120.400 0.049 0.000 2.309 15 D HA -0.001 4.641 4.640 0.002 0.000 0.212 15 D C 1.845 178.145 176.300 0.000 0.000 0.968 15 D CA 1.261 55.273 54.000 0.020 0.000 0.882 15 D CB -0.376 40.442 40.800 0.031 0.000 0.918 15 D HN 0.451 nan 8.370 nan 0.000 0.503 16 D N -0.088 120.311 120.400 -0.001 0.000 2.351 16 D HA -0.074 4.567 4.640 0.002 0.000 0.216 16 D C 1.938 178.222 176.300 -0.026 0.000 0.968 16 D CA 0.805 54.797 54.000 -0.013 0.000 0.899 16 D CB -0.297 40.495 40.800 -0.013 0.000 0.907 16 D HN 0.188 nan 8.370 nan 0.000 0.514 17 G N -0.679 108.101 108.800 -0.033 0.000 2.848 17 G HA2 0.052 4.013 3.960 0.002 0.000 0.208 17 G HA3 0.052 4.013 3.960 0.002 0.000 0.208 17 G C 1.523 176.392 174.900 -0.051 0.000 1.152 17 G CA 0.508 45.580 45.100 -0.046 0.000 0.789 17 G HN 0.323 nan 8.290 nan 0.000 0.531 18 A N 0.986 123.777 122.820 -0.049 0.000 1.908 18 A HA 0.097 4.419 4.320 0.002 0.000 0.218 18 A C 2.625 180.165 177.584 -0.074 0.000 1.181 18 A CA 2.084 54.085 52.037 -0.059 0.000 0.627 18 A CB -0.889 18.075 19.000 -0.060 0.000 0.818 18 A HN 0.441 nan 8.150 nan 0.000 0.445 19 G N -0.035 108.719 108.800 -0.076 0.000 2.453 19 G HA2 -0.123 3.838 3.960 0.002 0.000 0.215 19 G HA3 -0.123 3.838 3.960 0.002 0.000 0.215 19 G C -0.246 174.609 174.900 -0.075 0.000 1.201 19 G CA 1.219 46.266 45.100 -0.088 0.000 0.784 19 G HN 0.485 nan 8.290 nan 0.000 0.545 20 P HA -0.102 nan 4.420 nan 0.000 0.216 20 P C 1.994 179.255 177.300 -0.065 0.000 1.150 20 P CA 0.593 63.659 63.100 -0.057 0.000 0.843 20 P CB -0.088 31.582 31.700 -0.051 0.000 0.787 21 L N -0.961 120.219 121.223 -0.071 0.000 2.017 21 L HA -0.131 4.210 4.340 0.002 0.000 0.208 21 L C 2.164 178.977 176.870 -0.096 0.000 1.073 21 L CA 1.685 56.475 54.840 -0.082 0.000 0.745 21 L CB -1.540 40.472 42.059 -0.079 0.000 0.894 21 L HN -0.134 nan 8.230 nan 0.000 0.432 22 L N 0.022 121.193 121.223 -0.086 0.000 2.012 22 L HA -0.159 4.182 4.340 0.002 0.000 0.210 22 L C 2.534 179.366 176.870 -0.064 0.000 1.073 22 L CA 2.178 56.972 54.840 -0.077 0.000 0.748 22 L CB -1.214 40.799 42.059 -0.077 0.000 0.891 22 L HN 0.323 nan 8.230 nan 0.000 0.431 23 A N -0.956 121.827 122.820 -0.062 0.000 1.908 23 A HA -0.288 4.033 4.320 0.002 0.000 0.218 23 A C 2.318 179.878 177.584 -0.040 0.000 1.181 23 A CA 1.832 53.844 52.037 -0.042 0.000 0.627 23 A CB -0.738 18.238 19.000 -0.041 0.000 0.818 23 A HN 0.630 nan 8.150 nan 0.000 0.445 24 E N -0.036 120.127 120.200 -0.061 0.000 2.077 24 E HA -0.222 4.129 4.350 0.002 0.000 0.193 24 E C 1.967 178.512 176.600 -0.092 0.000 0.989 24 E CA 1.555 57.915 56.400 -0.067 0.000 0.800 24 E CB -0.112 29.542 29.700 -0.077 0.000 0.746 24 E HN 0.629 nan 8.360 nan 0.000 0.452 25 K N -0.169 120.136 120.400 -0.158 0.000 2.026 25 K HA -0.138 4.183 4.320 0.002 0.000 0.208 25 K C 2.333 178.853 176.600 -0.134 0.000 1.048 25 K CA 1.483 57.588 56.287 -0.304 0.000 0.929 25 K CB -0.213 31.896 32.500 -0.651 0.000 0.713 25 K HN 0.279 nan 8.250 nan 0.000 0.439 26 C N 0.545 119.861 119.300 0.027 0.000 2.425 26 C HA -0.052 4.410 4.460 0.002 0.000 0.277 26 C C 2.878 177.928 174.990 0.100 0.000 1.280 26 C CA 0.721 59.842 59.018 0.172 0.000 1.744 26 C CB -0.888 26.933 27.740 0.134 0.000 1.989 26 C HN 0.532 nan 8.230 nan 0.000 0.491 27 A N 0.416 123.259 122.820 0.039 0.000 1.930 27 A HA 0.136 4.458 4.320 0.002 0.000 0.217 27 A C 2.321 179.922 177.584 0.028 0.000 1.175 27 A CA 1.883 53.937 52.037 0.029 0.000 0.627 27 A CB -0.682 18.322 19.000 0.007 0.000 0.815 27 A HN 0.557 nan 8.150 nan 0.000 0.443 28 A N -1.237 121.590 122.820 0.012 0.000 1.970 28 A HA 0.516 4.838 4.320 0.002 0.000 0.216 28 A C 1.211 178.821 177.584 0.043 0.000 1.170 28 A CA 1.402 53.444 52.037 0.009 0.000 0.645 28 A CB -0.276 18.707 19.000 -0.027 0.000 0.816 28 A HN 1.434 nan 8.150 nan 0.000 0.447 29 A N -0.179 122.695 122.820 0.089 0.000 2.872 29 A HA 0.586 4.907 4.320 0.002 0.000 0.305 29 A C -3.116 174.606 177.584 0.230 0.000 1.171 29 A CA -1.092 51.037 52.037 0.153 0.000 0.782 29 A CB 0.277 19.389 19.000 0.188 0.000 1.329 29 A HN 0.079 nan 8.150 nan 0.000 0.432 30 P HA 0.156 nan 4.420 nan 0.000 0.265 30 P C -0.523 176.851 177.300 0.122 0.000 1.187 30 P CA 0.482 63.672 63.100 0.150 0.000 0.766 30 P CB 0.572 32.334 31.700 0.104 0.000 0.820 31 K N 2.510 122.977 120.400 0.112 0.000 2.397 31 K HA 0.593 4.914 4.320 0.002 0.000 0.253 31 K C 0.607 177.330 176.600 0.205 0.000 0.932 31 K CA -0.197 56.119 56.287 0.049 0.000 0.795 31 K CB 1.919 34.306 32.500 -0.188 0.000 1.159 31 K HN 0.787 nan 8.250 nan 0.000 0.424 32 G N 3.017 111.909 108.800 0.154 0.000 2.601 32 G HA2 -0.339 3.623 3.960 0.002 0.000 0.252 32 G HA3 -0.339 3.623 3.960 0.002 0.000 0.252 32 G C 0.099 175.019 174.900 0.034 0.000 1.294 32 G CA 0.065 45.248 45.100 0.137 0.000 0.912 32 G HN 0.723 nan 8.290 nan 0.000 0.574 33 N N -0.183 118.407 118.700 -0.185 0.000 2.214 33 N HA 0.252 4.994 4.740 0.002 0.000 0.214 33 N C -0.136 175.261 175.510 -0.188 0.000 1.132 33 N CA -0.368 52.567 53.050 -0.192 0.000 0.856 33 N CB 0.285 38.624 38.487 -0.246 0.000 1.020 33 N HN 0.477 nan 8.380 nan 0.000 0.509 34 W N 1.329 122.611 121.300 -0.030 0.000 2.251 34 W HA 0.187 4.848 4.660 0.001 0.000 0.327 34 W C 0.164 176.665 176.519 -0.029 0.000 1.361 34 W CA -0.583 56.734 57.345 -0.046 0.000 1.234 34 W CB 0.396 29.816 29.460 -0.067 0.000 1.212 34 W HN -0.269 nan 8.180 nan 0.000 0.557 35 V N 5.299 125.319 119.914 0.176 0.000 2.432 35 V HA 0.147 4.268 4.120 0.002 0.000 0.271 35 V C 0.054 176.226 176.094 0.130 0.000 1.046 35 V CA -0.783 61.588 62.300 0.117 0.000 0.945 35 V CB 0.481 32.343 31.823 0.064 0.000 0.992 35 V HN 0.276 nan 8.190 nan 0.000 0.471 36 V N 7.096 127.066 119.914 0.093 0.000 2.347 36 V HA 0.421 4.543 4.120 0.002 0.000 0.280 36 V C -0.158 175.951 176.094 0.026 0.000 1.021 36 V CA -0.479 61.853 62.300 0.052 0.000 0.847 36 V CB 1.394 33.241 31.823 0.039 0.000 0.990 36 V HN 0.635 nan 8.190 nan 0.000 0.444 37 I N 3.924 124.501 120.570 0.011 0.000 2.315 37 I HA 0.290 4.461 4.170 0.002 0.000 0.291 37 I C 0.357 176.468 176.117 -0.009 0.000 1.006 37 I CA -0.061 61.242 61.300 0.006 0.000 1.265 37 I CB 1.123 39.129 38.000 0.011 0.000 1.387 37 I HN 0.465 nan 8.210 nan 0.000 0.475 38 D N 5.375 125.771 120.400 -0.006 0.000 2.508 38 D HA 0.183 4.824 4.640 0.002 0.000 0.224 38 D C 1.339 177.635 176.300 -0.007 0.000 1.171 38 D CA 0.081 54.073 54.000 -0.014 0.000 1.006 38 D CB 0.719 41.512 40.800 -0.011 0.000 1.073 38 D HN 0.726 nan 8.370 nan 0.000 0.513 39 G N 1.984 110.779 108.800 -0.010 0.000 2.534 39 G HA2 0.227 4.189 3.960 0.002 0.000 0.217 39 G HA3 0.227 4.189 3.960 0.002 0.000 0.217 39 G C 1.016 175.920 174.900 0.007 0.000 1.128 39 G CA 0.417 45.519 45.100 0.003 0.000 0.784 39 G HN 0.825 nan 8.290 nan 0.000 0.542 40 G N -0.091 108.707 108.800 -0.002 0.000 2.569 40 G HA2 -0.288 3.674 3.960 0.002 0.000 0.259 40 G HA3 -0.288 3.674 3.960 0.002 0.000 0.259 40 G C 1.242 176.142 174.900 0.000 0.000 1.263 40 G CA 0.475 45.575 45.100 0.000 0.000 0.928 40 G HN 0.536 nan 8.290 nan 0.000 0.572 41 S N 0.245 115.945 115.700 0.001 0.000 2.383 41 S HA 0.318 4.789 4.470 0.002 0.000 0.227 41 S C 1.155 175.737 174.600 -0.031 0.000 1.026 41 S CA 2.001 60.190 58.200 -0.017 0.000 0.981 41 S CB -0.229 62.956 63.200 -0.025 0.000 0.818 41 S HN 1.834 nan 8.310 nan 0.000 0.472 42 A N 1.372 124.193 122.820 0.001 0.000 2.343 42 A HA 0.618 4.939 4.320 0.002 0.000 0.308 42 A C -2.116 175.507 177.584 0.064 0.000 1.092 42 A CA -1.643 50.408 52.037 0.023 0.000 0.751 42 A CB 1.203 20.267 19.000 0.107 0.000 1.203 42 A HN 0.058 nan 8.150 nan 0.000 0.452 43 P HA -0.050 nan 4.420 nan 0.000 0.231 43 P C 0.656 178.005 177.300 0.081 0.000 1.168 43 P CA 0.836 63.979 63.100 0.072 0.000 0.779 43 P CB 0.456 32.205 31.700 0.082 0.000 0.844 44 E N 1.589 121.854 120.200 0.108 0.000 2.086 44 E HA -0.192 4.159 4.350 0.002 0.000 0.200 44 E C 1.623 178.262 176.600 0.066 0.000 1.012 44 E CA 1.738 58.196 56.400 0.096 0.000 0.812 44 E CB -0.708 29.062 29.700 0.117 0.000 0.743 44 E HN 0.411 nan 8.360 nan 0.000 0.453 45 N N 0.190 118.931 118.700 0.067 0.000 2.383 45 N HA -0.073 4.668 4.740 0.002 0.000 0.192 45 N C -0.044 175.489 175.510 0.039 0.000 1.141 45 N CA 0.588 53.665 53.050 0.045 0.000 0.851 45 N CB 0.302 38.815 38.487 0.044 0.000 0.976 45 N HN 0.091 nan 8.380 nan 0.000 0.465 46 D N 0.143 120.569 120.400 0.043 0.000 2.389 46 D HA 0.126 4.768 4.640 0.002 0.000 0.206 46 D C 1.735 178.055 176.300 0.034 0.000 1.055 46 D CA -0.272 53.749 54.000 0.035 0.000 0.856 46 D CB 0.611 41.432 40.800 0.035 0.000 0.957 46 D HN 0.135 nan 8.370 nan 0.000 0.509 47 I N 1.069 121.661 120.570 0.037 0.000 2.179 47 I HA -0.182 3.990 4.170 0.002 0.000 0.242 47 I C 2.513 178.646 176.117 0.027 0.000 1.088 47 I CA 0.748 62.069 61.300 0.035 0.000 1.357 47 I CB -0.952 37.071 38.000 0.039 0.000 1.051 47 I HN -0.105 nan 8.210 nan 0.000 0.409 48 V N 1.502 121.431 119.914 0.024 0.000 2.287 48 V HA -0.289 3.832 4.120 0.002 0.000 0.248 48 V C 2.848 178.952 176.094 0.017 0.000 1.053 48 V CA 1.949 64.260 62.300 0.018 0.000 1.027 48 V CB -1.170 30.662 31.823 0.015 0.000 0.646 48 V HN 0.470 nan 8.190 nan 0.000 0.447 49 A N 0.003 122.834 122.820 0.019 0.000 1.902 49 A HA -0.153 4.168 4.320 0.002 0.000 0.217 49 A C 2.148 179.744 177.584 0.019 0.000 1.181 49 A CA 1.730 53.778 52.037 0.018 0.000 0.623 49 A CB -0.480 18.532 19.000 0.019 0.000 0.818 49 A HN 0.398 nan 8.150 nan 0.000 0.443 50 I N -0.034 120.550 120.570 0.023 0.000 2.163 50 I HA -0.226 3.945 4.170 0.002 0.000 0.243 50 I C 2.565 178.694 176.117 0.021 0.000 1.085 50 I CA 1.541 62.856 61.300 0.026 0.000 1.347 50 I CB -1.350 36.669 38.000 0.031 0.000 1.044 50 I HN 0.373 nan 8.210 nan 0.000 0.408 51 R N 0.387 120.898 120.500 0.019 0.000 2.096 51 R HA -0.145 4.196 4.340 0.002 0.000 0.235 51 R C 2.032 178.339 176.300 0.011 0.000 1.127 51 R CA 0.913 57.022 56.100 0.014 0.000 0.968 51 R CB -0.169 30.139 30.300 0.013 0.000 0.861 51 R HN 0.376 nan 8.270 nan 0.000 0.440 52 E N 0.933 121.139 120.200 0.011 0.000 2.204 52 E HA -0.122 4.229 4.350 0.002 0.000 0.194 52 E C 2.017 178.621 176.600 0.007 0.000 0.989 52 E CA 0.796 57.201 56.400 0.008 0.000 0.824 52 E CB -0.084 29.621 29.700 0.009 0.000 0.756 52 E HN 0.361 nan 8.360 nan 0.000 0.477 53 L N 0.172 121.400 121.223 0.009 0.000 2.362 53 L HA -0.027 4.314 4.340 0.002 0.000 0.219 53 L C 0.420 177.291 176.870 0.002 0.000 1.134 53 L CA 0.333 55.178 54.840 0.007 0.000 0.807 53 L CB -0.249 41.818 42.059 0.013 0.000 0.927 53 L HN 0.035 nan 8.230 nan 0.000 0.447 54 R N -1.168 119.333 120.500 0.003 0.000 3.251 54 R HA -0.146 4.196 4.340 0.002 0.000 0.249 54 R C -2.237 174.059 176.300 -0.006 0.000 0.949 54 R CA -0.190 55.910 56.100 -0.001 0.000 0.645 54 R CB -1.950 28.348 30.300 -0.004 0.000 1.065 54 R HN 0.299 nan 8.270 nan 0.000 0.452 55 P HA 0.025 nan 4.420 nan 0.000 0.274 55 P C 0.912 178.203 177.300 -0.015 0.000 1.237 55 P CA 0.016 63.109 63.100 -0.012 0.000 0.793 55 P CB 0.782 32.484 31.700 0.004 0.000 0.977 56 T N -1.852 112.682 114.554 -0.033 0.000 3.051 56 T HA 0.107 4.458 4.350 0.002 0.000 0.255 56 T C 0.759 175.449 174.700 -0.017 0.000 1.085 56 T CA 0.200 62.284 62.100 -0.028 0.000 1.109 56 T CB 0.222 69.063 68.868 -0.044 0.000 0.921 56 T HN 0.491 nan 8.240 nan 0.000 0.488 57 R N -0.137 120.347 120.500 -0.027 0.000 2.548 57 R HA 0.621 4.962 4.340 0.002 0.000 0.280 57 R C -2.379 173.959 176.300 0.064 0.000 1.061 57 R CA -1.003 55.102 56.100 0.008 0.000 0.915 57 R CB 1.609 31.888 30.300 -0.036 0.000 1.210 57 R HN 0.209 nan 8.270 nan 0.000 0.442 58 L N 4.990 126.274 121.223 0.102 0.000 2.356 58 L HA 0.542 4.884 4.340 0.002 0.000 0.277 58 L C -1.913 175.011 176.870 0.089 0.000 0.996 58 L CA -0.779 54.132 54.840 0.119 0.000 0.822 58 L CB 1.711 43.814 42.059 0.073 0.000 1.256 58 L HN 0.680 nan 8.230 nan 0.000 0.413 59 L N 6.374 127.614 121.223 0.028 0.000 2.322 59 L HA 0.665 5.006 4.340 0.002 0.000 0.281 59 L C -1.085 175.642 176.870 -0.239 0.000 1.014 59 L CA -0.092 54.612 54.840 -0.227 0.000 0.815 59 L CB 1.341 42.967 42.059 -0.722 0.000 1.247 59 L HN 0.581 nan 8.230 nan 0.000 0.421 60 I N 5.551 125.980 120.570 -0.236 0.000 2.406 60 I HA 0.497 4.668 4.170 0.002 0.000 0.290 60 I C -0.892 174.930 176.117 -0.491 0.000 0.999 60 I CA -0.816 60.322 61.300 -0.270 0.000 1.124 60 I CB 1.970 39.901 38.000 -0.116 0.000 1.289 60 I HN 0.245 nan 8.210 nan 0.000 0.441 61 V N 4.789 124.454 119.914 -0.414 0.000 2.487 61 V HA 0.536 4.657 4.120 0.002 0.000 0.298 61 V C -0.961 174.932 176.094 -0.335 0.000 1.028 61 V CA -0.361 61.684 62.300 -0.424 0.000 0.860 61 V CB 1.975 33.605 31.823 -0.321 0.000 0.991 61 V HN 0.680 nan 8.190 nan 0.000 0.427 62 D N 3.141 123.330 120.400 -0.353 0.000 2.927 62 D HA 0.592 5.234 4.640 0.002 0.000 0.219 62 D C -0.313 175.928 176.300 -0.098 0.000 1.248 62 D CA -0.244 53.655 54.000 -0.167 0.000 0.861 62 D CB 2.308 43.073 40.800 -0.058 0.000 1.677 62 D HN 0.774 nan 8.370 nan 0.000 0.511 63 A N 2.336 125.127 122.820 -0.048 0.000 2.492 63 A HA 0.556 4.877 4.320 0.002 0.000 0.254 63 A C -0.176 177.427 177.584 0.031 0.000 1.091 63 A CA 0.389 52.415 52.037 -0.018 0.000 0.768 63 A CB 0.145 19.136 19.000 -0.015 0.000 1.028 63 A HN 0.423 nan 8.150 nan 0.000 0.498 64 T N 2.190 116.773 114.554 0.048 0.000 3.071 64 T HA 0.287 4.639 4.350 0.002 0.000 0.311 64 T C -1.218 173.519 174.700 0.060 0.000 1.042 64 T CA -0.506 61.646 62.100 0.086 0.000 1.028 64 T CB 1.302 70.274 68.868 0.174 0.000 1.068 64 T HN 0.737 nan 8.240 nan 0.000 0.451 65 D N 2.482 122.912 120.400 0.050 0.000 2.371 65 D HA 0.277 4.918 4.640 0.002 0.000 0.256 65 D C 0.515 176.842 176.300 0.044 0.000 1.193 65 D CA 0.059 54.083 54.000 0.041 0.000 0.881 65 D CB 0.677 41.498 40.800 0.035 0.000 1.143 65 D HN 0.446 nan 8.370 nan 0.000 0.473 66 M N 1.994 121.619 119.600 0.042 0.000 2.300 66 M HA 0.243 4.725 4.480 0.002 0.000 0.313 66 M C 1.229 177.550 176.300 0.035 0.000 0.988 66 M CA -0.067 55.259 55.300 0.042 0.000 1.012 66 M CB 1.016 33.646 32.600 0.049 0.000 1.586 66 M HN 0.576 nan 8.290 nan 0.000 0.562 67 G N 1.905 110.724 108.800 0.031 0.000 2.160 67 G HA2 -0.220 3.742 3.960 0.002 0.000 0.251 67 G HA3 -0.220 3.742 3.960 0.002 0.000 0.251 67 G C -0.117 174.799 174.900 0.026 0.000 1.008 67 G CA 0.101 45.217 45.100 0.027 0.000 0.724 67 G HN 0.399 nan 8.290 nan 0.000 0.514 68 L N -0.739 120.500 121.223 0.027 0.000 2.397 68 L HA 0.494 4.836 4.340 0.002 0.000 0.266 68 L C 0.649 177.532 176.870 0.022 0.000 1.040 68 L CA -1.421 53.434 54.840 0.025 0.000 0.800 68 L CB 0.446 42.521 42.059 0.027 0.000 1.324 68 L HN -0.031 nan 8.230 nan 0.000 0.469 69 N N 0.487 119.200 118.700 0.021 0.000 2.479 69 N HA 0.140 4.881 4.740 0.002 0.000 0.257 69 N C -2.420 173.100 175.510 0.017 0.000 1.232 69 N CA -1.167 51.894 53.050 0.018 0.000 0.920 69 N CB -0.141 38.357 38.487 0.018 0.000 1.105 69 N HN 0.226 nan 8.380 nan 0.000 0.444 70 P HA 0.028 nan 4.420 nan 0.000 0.262 70 P C 0.841 178.148 177.300 0.011 0.000 1.182 70 P CA 0.856 63.964 63.100 0.013 0.000 0.761 70 P CB 0.270 31.977 31.700 0.013 0.000 0.795 71 G N 1.524 110.328 108.800 0.006 0.000 2.195 71 G HA2 -0.203 3.758 3.960 0.002 0.000 0.246 71 G HA3 -0.203 3.758 3.960 0.002 0.000 0.246 71 G C 0.171 175.073 174.900 0.003 0.000 0.984 71 G CA -0.380 44.722 45.100 0.002 0.000 0.633 71 G HN 0.503 nan 8.290 nan 0.000 0.525 72 E N 0.236 120.441 120.200 0.009 0.000 2.413 72 E HA 0.414 4.765 4.350 0.002 0.000 0.263 72 E C 0.504 177.097 176.600 -0.013 0.000 1.015 72 E CA 0.293 56.702 56.400 0.015 0.000 0.916 72 E CB 0.905 30.619 29.700 0.024 0.000 0.947 72 E HN 0.499 nan 8.360 nan 0.000 0.440 73 I N 3.618 124.176 120.570 -0.021 0.000 2.433 73 I HA 0.326 4.498 4.170 0.002 0.000 0.292 73 I C 0.167 176.247 176.117 -0.061 0.000 1.001 73 I CA -0.641 60.584 61.300 -0.126 0.000 1.119 73 I CB 1.138 38.950 38.000 -0.314 0.000 1.289 73 I HN 0.067 nan 8.210 nan 0.000 0.438 74 R N 5.443 125.908 120.500 -0.058 0.000 2.740 74 R HA 0.566 4.907 4.340 0.002 0.000 0.273 74 R C -1.332 174.996 176.300 0.048 0.000 0.998 74 R CA -1.105 55.015 56.100 0.033 0.000 0.900 74 R CB 2.277 32.615 30.300 0.063 0.000 1.223 74 R HN 0.393 nan 8.270 nan 0.000 0.466 75 I N 2.763 123.402 120.570 0.116 0.000 2.395 75 I HA 0.202 4.373 4.170 0.002 0.000 0.289 75 I C 0.269 176.486 176.117 0.166 0.000 1.023 75 I CA -0.194 61.200 61.300 0.158 0.000 1.350 75 I CB 0.499 38.613 38.000 0.190 0.000 1.409 75 I HN 0.235 nan 8.210 nan 0.000 0.507 76 I N 5.180 125.891 120.570 0.235 0.000 2.312 76 I HA 0.188 4.360 4.170 0.002 0.000 0.290 76 I C 0.344 176.532 176.117 0.119 0.000 1.008 76 I CA -0.679 60.722 61.300 0.169 0.000 1.226 76 I CB 0.553 38.646 38.000 0.155 0.000 1.371 76 I HN 0.587 nan 8.210 nan 0.000 0.468 77 D N 8.614 129.057 120.400 0.071 0.000 2.455 77 D HA 0.042 4.683 4.640 0.002 0.000 0.241 77 D C -1.688 174.616 176.300 0.007 0.000 1.138 77 D CA -1.086 52.943 54.000 0.049 0.000 0.877 77 D CB 2.023 42.844 40.800 0.036 0.000 1.187 77 D HN 0.216 nan 8.370 nan 0.000 0.451 78 P HA -0.135 nan 4.420 nan 0.000 0.219 78 P C 1.041 178.311 177.300 -0.050 0.000 1.146 78 P CA 0.744 63.827 63.100 -0.029 0.000 0.808 78 P CB 0.154 31.852 31.700 -0.003 0.000 0.779 79 D N -0.382 119.998 120.400 -0.034 0.000 2.144 79 D HA -0.189 4.453 4.640 0.002 0.000 0.199 79 D C 1.081 177.341 176.300 -0.066 0.000 0.984 79 D CA 1.183 55.156 54.000 -0.046 0.000 0.834 79 D CB -0.212 40.573 40.800 -0.026 0.000 0.955 79 D HN 0.063 nan 8.370 nan 0.000 0.465 80 D N 0.503 120.871 120.400 -0.054 0.000 2.162 80 D HA -0.069 4.572 4.640 0.002 0.000 0.203 80 D C 2.341 178.583 176.300 -0.097 0.000 0.967 80 D CA 0.084 54.050 54.000 -0.058 0.000 0.840 80 D CB -0.028 40.758 40.800 -0.024 0.000 0.972 80 D HN 0.301 nan 8.370 nan 0.000 0.482 81 I N 1.676 122.170 120.570 -0.126 0.000 2.145 81 I HA -0.287 3.884 4.170 0.002 0.000 0.244 81 I C 2.489 178.494 176.117 -0.187 0.000 1.075 81 I CA 1.020 62.207 61.300 -0.188 0.000 1.332 81 I CB -1.199 36.647 38.000 -0.256 0.000 1.033 81 I HN -0.100 nan 8.210 nan 0.000 0.410 82 A N 0.337 123.049 122.820 -0.179 0.000 1.873 82 A HA -0.200 4.121 4.320 0.002 0.000 0.215 82 A C 2.271 179.594 177.584 -0.436 0.000 1.186 82 A CA 1.534 53.421 52.037 -0.251 0.000 0.616 82 A CB -0.662 18.237 19.000 -0.168 0.000 0.823 82 A HN 0.472 nan 8.150 nan 0.000 0.442 83 E N -0.774 119.249 120.200 -0.295 0.000 2.150 83 E HA -0.119 4.233 4.350 0.002 0.000 0.193 83 E C 1.861 178.340 176.600 -0.201 0.000 0.985 83 E CA 1.191 57.430 56.400 -0.270 0.000 0.814 83 E CB -0.201 29.433 29.700 -0.109 0.000 0.752 83 E HN 0.659 nan 8.360 nan 0.000 0.466 84 M N -0.645 118.876 119.600 -0.131 0.000 2.558 84 M HA 0.037 4.518 4.480 0.002 0.000 0.255 84 M C -0.192 176.195 176.300 0.145 0.000 1.113 84 M CA 0.276 55.587 55.300 0.018 0.000 1.097 84 M CB 0.197 32.790 32.600 -0.011 0.000 1.426 84 M HN 0.010 nan 8.290 nan 0.000 0.488 85 F N -0.271 119.658 119.950 -0.034 0.000 3.067 85 F HA -0.242 4.286 4.527 0.001 0.000 0.279 85 F C 0.143 175.914 175.800 -0.049 0.000 0.945 85 F CA 0.224 58.200 58.000 -0.040 0.000 0.948 85 F CB -2.148 36.832 39.000 -0.034 0.000 0.898 85 F HN 0.192 nan 8.300 nan 0.000 0.746 86 M N 1.321 120.931 119.600 0.017 0.000 2.252 86 M HA 0.139 4.620 4.480 0.002 0.000 0.348 86 M C 0.464 176.757 176.300 -0.011 0.000 1.334 86 M CA 1.014 56.303 55.300 -0.018 0.000 1.071 86 M CB 0.358 32.890 32.600 -0.113 0.000 1.763 86 M HN 0.096 nan 8.290 nan 0.000 0.452 87 M N 1.831 121.434 119.600 0.006 0.000 2.528 87 M HA 0.390 4.871 4.480 0.002 0.000 0.321 87 M C 0.331 176.630 176.300 -0.002 0.000 1.153 87 M CA -0.747 54.556 55.300 0.006 0.000 0.951 87 M CB 1.659 34.269 32.600 0.016 0.000 1.705 87 M HN 0.739 nan 8.290 nan 0.000 0.451 88 T N -2.259 112.296 114.554 0.002 0.000 2.754 88 T HA 0.103 4.454 4.350 0.002 0.000 0.286 88 T C 1.162 175.825 174.700 -0.060 0.000 0.997 88 T CA 0.004 62.098 62.100 -0.010 0.000 0.982 88 T CB 0.580 69.464 68.868 0.025 0.000 1.027 88 T HN 0.751 nan 8.240 nan 0.000 0.529 89 T N -0.723 113.736 114.554 -0.158 0.000 2.977 89 T HA -0.131 4.220 4.350 0.002 0.000 0.271 89 T C 1.060 175.587 174.700 -0.289 0.000 1.105 89 T CA 1.001 62.951 62.100 -0.250 0.000 1.116 89 T CB -0.703 67.963 68.868 -0.336 0.000 0.878 89 T HN 0.682 nan 8.240 nan 0.000 0.509 90 H N 0.670 119.742 119.070 0.004 0.000 2.520 90 H HA 0.328 4.886 4.556 0.003 0.000 0.284 90 H C 0.965 176.288 175.328 -0.008 0.000 1.037 90 H CA -0.169 55.879 56.048 -0.001 0.000 1.168 90 H CB -0.318 29.445 29.762 0.002 0.000 1.497 90 H HN 0.503 nan 8.280 nan 0.000 0.547 91 N N 0.421 119.156 118.700 0.057 0.000 2.725 91 N HA -0.198 4.543 4.740 0.002 0.000 0.249 91 N C 0.086 175.609 175.510 0.020 0.000 1.103 91 N CA 0.404 53.471 53.050 0.029 0.000 0.707 91 N CB -1.043 37.454 38.487 0.017 0.000 1.043 91 N HN 0.395 nan 8.380 nan 0.000 0.553 92 M N 0.741 120.363 119.600 0.036 0.000 2.185 92 M HA 0.404 4.885 4.480 0.002 0.000 0.357 92 M C -2.377 173.908 176.300 -0.024 0.000 1.260 92 M CA -1.385 53.914 55.300 -0.002 0.000 1.124 92 M CB 0.886 33.511 32.600 0.042 0.000 1.600 92 M HN -0.188 nan 8.290 nan 0.000 0.467 93 P HA -0.021 nan 4.420 nan 0.000 0.267 93 P C 0.204 177.496 177.300 -0.014 0.000 1.209 93 P CA -0.177 62.882 63.100 -0.068 0.000 0.763 93 P CB 0.692 32.297 31.700 -0.158 0.000 0.816 94 L N 4.853 126.060 121.223 -0.025 0.000 2.131 94 L HA -0.188 4.154 4.340 0.002 0.000 0.210 94 L C 2.116 178.980 176.870 -0.009 0.000 1.092 94 L CA 1.806 56.628 54.840 -0.031 0.000 0.759 94 L CB -1.186 40.802 42.059 -0.119 0.000 0.903 94 L HN 0.416 nan 8.230 nan 0.000 0.435 95 N N -1.584 117.112 118.700 -0.007 0.000 2.289 95 N HA -0.310 4.432 4.740 0.002 0.000 0.184 95 N C 1.832 177.417 175.510 0.124 0.000 1.016 95 N CA 1.563 54.625 53.050 0.020 0.000 0.872 95 N CB -0.745 37.737 38.487 -0.007 0.000 0.973 95 N HN 0.358 nan 8.380 nan 0.000 0.433 96 Y N 1.048 121.322 120.300 -0.043 0.000 2.128 96 Y HA -0.084 4.466 4.550 0.001 0.000 0.284 96 Y C 2.419 178.313 175.900 -0.009 0.000 1.154 96 Y CA 0.993 59.081 58.100 -0.020 0.000 1.149 96 Y CB -0.573 37.883 38.460 -0.007 0.000 0.976 96 Y HN -0.021 nan 8.280 nan 0.000 0.505 97 L N -0.871 120.440 121.223 0.147 0.000 2.027 97 L HA -0.226 4.116 4.340 0.002 0.000 0.206 97 L C 2.299 179.200 176.870 0.052 0.000 1.074 97 L CA 1.219 56.110 54.840 0.085 0.000 0.745 97 L CB -1.103 41.007 42.059 0.086 0.000 0.898 97 L HN 0.129 nan 8.230 nan 0.000 0.433 98 I N -0.184 120.411 120.570 0.043 0.000 2.179 98 I HA -0.242 3.929 4.170 0.002 0.000 0.242 98 I C 2.109 178.235 176.117 0.016 0.000 1.088 98 I CA 1.330 62.652 61.300 0.036 0.000 1.357 98 I CB -1.252 36.756 38.000 0.012 0.000 1.051 98 I HN 0.278 nan 8.210 nan 0.000 0.409 99 D N 0.551 120.946 120.400 -0.009 0.000 2.117 99 D HA -0.168 4.473 4.640 0.002 0.000 0.197 99 D C 2.273 178.548 176.300 -0.041 0.000 0.987 99 D CA 0.976 54.955 54.000 -0.035 0.000 0.829 99 D CB -0.188 40.568 40.800 -0.073 0.000 0.961 99 D HN 0.328 nan 8.370 nan 0.000 0.460 100 Q N 0.061 119.833 119.800 -0.047 0.000 2.123 100 Q HA 0.015 4.357 4.340 0.002 0.000 0.199 100 Q C 2.635 178.629 176.000 -0.010 0.000 0.966 100 Q CA 0.361 56.140 55.803 -0.040 0.000 0.845 100 Q CB -0.316 28.396 28.738 -0.043 0.000 0.907 100 Q HN 0.375 nan 8.270 nan 0.000 0.439 101 L N 0.607 121.835 121.223 0.009 0.000 2.046 101 L HA -0.200 4.142 4.340 0.002 0.000 0.208 101 L C 2.397 179.278 176.870 0.020 0.000 1.077 101 L CA 1.253 56.106 54.840 0.022 0.000 0.747 101 L CB -0.328 41.755 42.059 0.040 0.000 0.896 101 L HN 0.152 nan 8.230 nan 0.000 0.432 102 K N -0.087 120.324 120.400 0.018 0.000 2.209 102 K HA -0.185 4.136 4.320 0.002 0.000 0.204 102 K C 1.910 178.515 176.600 0.008 0.000 1.048 102 K CA 1.229 57.527 56.287 0.019 0.000 0.940 102 K CB -0.032 32.479 32.500 0.018 0.000 0.729 102 K HN 0.413 nan 8.250 nan 0.000 0.451 103 E N 0.379 120.578 120.200 -0.003 0.000 2.208 103 E HA -0.137 4.214 4.350 0.002 0.000 0.193 103 E C 0.958 177.556 176.600 -0.002 0.000 0.988 103 E CA 0.870 57.266 56.400 -0.007 0.000 0.828 103 E CB 0.168 29.857 29.700 -0.020 0.000 0.763 103 E HN 0.255 nan 8.360 nan 0.000 0.478 104 D N -0.732 119.669 120.400 0.002 0.000 2.366 104 D HA 0.061 4.702 4.640 0.002 0.000 0.205 104 D C 1.247 177.552 176.300 0.008 0.000 1.022 104 D CA 0.452 54.454 54.000 0.004 0.000 0.868 104 D CB 0.534 41.337 40.800 0.005 0.000 0.953 104 D HN 0.122 nan 8.370 nan 0.000 0.514 105 I N -1.314 119.264 120.570 0.013 0.000 3.673 105 I HA 0.257 4.429 4.170 0.002 0.000 0.281 105 I C 1.900 178.028 176.117 0.018 0.000 1.182 105 I CA 0.681 61.991 61.300 0.016 0.000 1.391 105 I CB 0.158 38.173 38.000 0.025 0.000 1.383 105 I HN 0.072 nan 8.210 nan 0.000 0.456 106 G N 0.500 109.314 108.800 0.023 0.000 2.241 106 G HA2 -0.282 3.680 3.960 0.002 0.000 0.244 106 G HA3 -0.282 3.680 3.960 0.002 0.000 0.244 106 G C 0.419 175.341 174.900 0.036 0.000 0.998 106 G CA 0.285 45.400 45.100 0.024 0.000 0.621 106 G HN 0.412 nan 8.290 nan 0.000 0.519 107 E N 0.030 120.257 120.200 0.045 0.000 2.244 107 E HA 0.568 4.919 4.350 0.002 0.000 0.260 107 E C -0.993 175.654 176.600 0.079 0.000 0.884 107 E CA -0.662 55.779 56.400 0.068 0.000 0.777 107 E CB 2.001 31.750 29.700 0.081 0.000 1.197 107 E HN 0.203 nan 8.360 nan 0.000 0.416 108 V N 6.222 126.189 119.914 0.087 0.000 2.487 108 V HA 0.495 4.616 4.120 0.002 0.000 0.298 108 V C -0.299 175.869 176.094 0.123 0.000 1.028 108 V CA -0.620 61.737 62.300 0.096 0.000 0.860 108 V CB 1.527 33.401 31.823 0.084 0.000 0.991 108 V HN 0.645 nan 8.190 nan 0.000 0.427 109 I N 4.915 125.559 120.570 0.123 0.000 2.436 109 I HA 0.456 4.627 4.170 0.002 0.000 0.289 109 I C -1.087 175.106 176.117 0.126 0.000 1.010 109 I CA -0.419 60.972 61.300 0.151 0.000 1.098 109 I CB 1.976 40.081 38.000 0.175 0.000 1.266 109 I HN 0.546 nan 8.210 nan 0.000 0.434 110 F N 7.734 127.708 119.950 0.041 0.000 2.388 110 F HA 0.574 5.103 4.527 0.003 0.000 0.358 110 F C -1.023 174.783 175.800 0.011 0.000 1.122 110 F CA -0.596 57.410 58.000 0.009 0.000 1.056 110 F CB 1.045 40.051 39.000 0.010 0.000 1.155 110 F HN 0.311 nan 8.300 nan 0.000 0.461 111 L N 6.666 127.556 121.223 -0.555 0.000 2.305 111 L HA 0.758 5.099 4.340 0.002 0.000 0.284 111 L C -0.162 176.408 176.870 -0.501 0.000 1.013 111 L CA -0.371 54.250 54.840 -0.365 0.000 0.819 111 L CB 1.009 42.897 42.059 -0.285 0.000 1.227 111 L HN 0.748 nan 8.230 nan 0.000 0.417 112 G N 5.614 114.301 108.800 -0.188 0.000 2.371 112 G HA2 0.646 4.607 3.960 0.002 0.000 0.326 112 G HA3 0.646 4.607 3.960 0.002 0.000 0.326 112 G C -0.995 173.843 174.900 -0.104 0.000 1.127 112 G CA -0.544 44.512 45.100 -0.073 0.000 0.885 112 G HN 0.567 nan 8.290 nan 0.000 0.477 113 I N 0.685 121.203 120.570 -0.087 0.000 2.436 113 I HA 0.189 4.360 4.170 0.002 0.000 0.289 113 I C -0.226 175.875 176.117 -0.027 0.000 1.010 113 I CA -0.852 60.402 61.300 -0.077 0.000 1.098 113 I CB 2.363 40.307 38.000 -0.093 0.000 1.266 113 I HN 0.381 nan 8.210 nan 0.000 0.434 114 Q N 9.110 128.903 119.800 -0.012 0.000 2.281 114 Q HA 0.261 4.602 4.340 0.002 0.000 0.267 114 Q C -2.375 173.630 176.000 0.007 0.000 1.053 114 Q CA -1.207 54.600 55.803 0.007 0.000 0.905 114 Q CB 0.720 29.466 28.738 0.013 0.000 1.195 114 Q HN 0.224 nan 8.270 nan 0.000 0.398 115 P HA 0.113 nan 4.420 nan 0.000 0.278 115 P C -0.657 176.660 177.300 0.028 0.000 1.258 115 P CA -0.230 62.881 63.100 0.020 0.000 0.811 115 P CB 1.448 33.163 31.700 0.025 0.000 1.063 116 D N 0.334 120.754 120.400 0.034 0.000 2.735 116 D HA 0.060 4.702 4.640 0.002 0.000 0.267 116 D C 0.319 176.657 176.300 0.063 0.000 1.081 116 D CA 0.737 54.760 54.000 0.038 0.000 0.980 116 D CB -0.111 40.705 40.800 0.026 0.000 1.129 116 D HN 0.391 nan 8.370 nan 0.000 0.459 117 I N -0.190 120.434 120.570 0.089 0.000 2.404 117 I HA 0.578 4.749 4.170 0.002 0.000 0.293 117 I C -1.095 175.155 176.117 0.222 0.000 0.992 117 I CA -0.997 60.409 61.300 0.177 0.000 1.149 117 I CB 2.223 40.317 38.000 0.158 0.000 1.315 117 I HN -0.232 nan 8.210 nan 0.000 0.446 118 V N 5.540 125.581 119.914 0.211 0.000 2.524 118 V HA 0.982 5.103 4.120 0.002 0.000 0.297 118 V C 0.255 176.245 176.094 -0.173 0.000 1.035 118 V CA -0.034 62.292 62.300 0.044 0.000 0.867 118 V CB 0.986 32.819 31.823 0.018 0.000 1.004 118 V HN 1.275 nan 8.190 nan 0.000 0.426 119 G N 2.868 111.322 108.800 -0.577 0.000 2.519 119 G HA2 0.446 4.407 3.960 0.002 0.000 0.292 119 G HA3 0.446 4.407 3.960 0.002 0.000 0.292 119 G C -1.538 172.862 174.900 -0.834 0.000 1.507 119 G CA -0.806 43.636 45.100 -1.097 0.000 0.806 119 G HN 0.462 nan 8.290 nan 0.000 0.523 120 F N 1.670 121.312 119.950 -0.513 0.000 2.571 120 F HA 0.382 4.911 4.527 0.002 0.000 0.384 120 F C 1.048 176.904 175.800 0.093 0.000 1.058 120 F CA 0.712 58.631 58.000 -0.134 0.000 1.200 120 F CB -0.108 38.865 39.000 -0.045 0.000 1.077 120 F HN 0.669 nan 8.300 nan 0.000 0.558 121 Y N 2.881 122.750 120.300 -0.719 0.000 4.798 121 Y HA -0.354 4.197 4.550 0.002 0.000 0.237 121 Y C -0.125 175.760 175.900 -0.024 0.000 1.017 121 Y CA 0.529 58.347 58.100 -0.470 0.000 2.010 121 Y CB -2.616 35.520 38.460 -0.541 0.000 1.582 121 Y HN 0.448 nan 8.280 nan 0.000 0.621 122 Y N 2.058 122.333 120.300 -0.041 0.000 2.457 122 Y HA 0.275 4.826 4.550 0.003 0.000 0.341 122 Y C -1.121 174.738 175.900 -0.067 0.000 1.240 122 Y CA -2.846 55.239 58.100 -0.025 0.000 1.437 122 Y CB -0.369 38.090 38.460 -0.003 0.000 1.328 122 Y HN -0.051 nan 8.280 nan 0.000 0.588 123 P HA 0.141 nan 4.420 nan 0.000 0.276 123 P C -0.488 176.827 177.300 0.026 0.000 1.252 123 P CA -0.557 62.550 63.100 0.013 0.000 0.802 123 P CB 1.012 32.703 31.700 -0.014 0.000 1.035 124 M N 1.495 121.092 119.600 -0.005 0.000 2.235 124 M HA 0.216 4.697 4.480 0.002 0.000 0.351 124 M C 0.234 176.530 176.300 -0.006 0.000 1.178 124 M CA -0.126 55.172 55.300 -0.003 0.000 1.143 124 M CB 0.798 33.385 32.600 -0.023 0.000 1.530 124 M HN 0.438 nan 8.290 nan 0.000 0.461 125 T N 1.043 115.596 114.554 -0.000 0.000 2.899 125 T HA 0.198 4.549 4.350 0.002 0.000 0.284 125 T C 0.589 175.284 174.700 -0.008 0.000 1.004 125 T CA -0.706 61.391 62.100 -0.006 0.000 1.043 125 T CB 1.504 70.371 68.868 -0.001 0.000 1.013 125 T HN 0.815 nan 8.240 nan 0.000 0.518 126 Q N 1.323 121.117 119.800 -0.009 0.000 2.061 126 Q HA 0.004 4.345 4.340 0.002 0.000 0.204 126 Q C -0.857 175.141 176.000 -0.003 0.000 0.984 126 Q CA 2.012 57.811 55.803 -0.008 0.000 0.846 126 Q CB -1.667 27.067 28.738 -0.007 0.000 0.902 126 Q HN 0.638 nan 8.270 nan 0.000 0.421 127 P HA -0.120 nan 4.420 nan 0.000 0.218 127 P C 0.656 177.957 177.300 0.001 0.000 1.148 127 P CA 1.071 64.174 63.100 0.004 0.000 0.822 127 P CB 0.030 31.734 31.700 0.006 0.000 0.784 128 I N -0.824 119.743 120.570 -0.004 0.000 2.406 128 I HA -0.144 4.028 4.170 0.002 0.000 0.249 128 I C 2.080 178.188 176.117 -0.016 0.000 1.122 128 I CA 1.454 62.747 61.300 -0.011 0.000 1.431 128 I CB -0.635 37.358 38.000 -0.010 0.000 1.087 128 I HN -0.169 nan 8.210 nan 0.000 0.424 129 K N 0.432 120.822 120.400 -0.016 0.000 2.026 129 K HA -0.190 4.131 4.320 0.002 0.000 0.208 129 K C 1.703 178.297 176.600 -0.010 0.000 1.048 129 K CA 1.684 57.959 56.287 -0.021 0.000 0.929 129 K CB -0.303 32.183 32.500 -0.023 0.000 0.713 129 K HN 0.250 nan 8.250 nan 0.000 0.439 130 D N 0.715 121.116 120.400 0.002 0.000 2.123 130 D HA -0.157 4.484 4.640 0.002 0.000 0.196 130 D C 1.834 178.152 176.300 0.031 0.000 0.992 130 D CA 1.417 55.428 54.000 0.018 0.000 0.833 130 D CB -0.237 40.575 40.800 0.020 0.000 0.954 130 D HN 0.232 nan 8.370 nan 0.000 0.455 131 A N 0.536 123.367 122.820 0.017 0.000 1.898 131 A HA -0.115 4.207 4.320 0.002 0.000 0.216 131 A C 2.534 180.125 177.584 0.012 0.000 1.181 131 A CA 1.094 53.139 52.037 0.014 0.000 0.620 131 A CB -0.679 18.309 19.000 -0.019 0.000 0.819 131 A HN 0.147 nan 8.150 nan 0.000 0.442 132 V N 0.019 119.931 119.914 -0.003 0.000 2.343 132 V HA -0.240 3.881 4.120 0.002 0.000 0.247 132 V C 2.592 178.718 176.094 0.054 0.000 1.051 132 V CA 2.399 64.696 62.300 -0.005 0.000 1.036 132 V CB -0.697 31.102 31.823 -0.039 0.000 0.654 132 V HN 0.703 nan 8.190 nan 0.000 0.451 133 E N 0.521 120.753 120.200 0.054 0.000 2.085 133 E HA -0.205 4.146 4.350 0.002 0.000 0.194 133 E C 2.196 178.910 176.600 0.190 0.000 0.994 133 E CA 2.174 58.646 56.400 0.121 0.000 0.801 133 E CB -0.534 29.210 29.700 0.073 0.000 0.743 133 E HN 0.601 nan 8.360 nan 0.000 0.453 134 T N -0.291 114.354 114.554 0.152 0.000 2.684 134 T HA -0.134 4.218 4.350 0.002 0.000 0.267 134 T C 1.886 176.760 174.700 0.290 0.000 1.036 134 T CA 1.506 63.726 62.100 0.199 0.000 1.148 134 T CB -0.376 68.616 68.868 0.206 0.000 0.863 134 T HN 0.021 nan 8.240 nan 0.000 0.436 135 V N 0.509 120.573 119.914 0.249 0.000 2.358 135 V HA -0.151 3.970 4.120 0.002 0.000 0.246 135 V C 2.036 178.287 176.094 0.262 0.000 1.047 135 V CA 1.563 64.029 62.300 0.278 0.000 1.035 135 V CB -0.751 31.094 31.823 0.037 0.000 0.658 135 V HN 0.526 nan 8.190 nan 0.000 0.452 136 Y N 1.159 121.505 120.300 0.077 0.000 2.165 136 Y HA -0.233 4.318 4.550 0.002 0.000 0.286 136 Y C 2.525 178.482 175.900 0.094 0.000 1.155 136 Y CA 1.738 59.865 58.100 0.045 0.000 1.164 136 Y CB -0.161 38.309 38.460 0.016 0.000 0.978 136 Y HN 0.218 nan 8.280 nan 0.000 0.513 137 Q N 0.282 120.114 119.800 0.053 0.000 2.436 137 Q HA -0.031 4.310 4.340 0.002 0.000 0.209 137 Q C 1.639 177.643 176.000 0.006 0.000 0.965 137 Q CA 0.897 56.678 55.803 -0.037 0.000 0.910 137 Q CB -0.040 28.740 28.738 0.070 0.000 0.980 137 Q HN 0.602 nan 8.270 nan 0.000 0.491 138 R N -0.310 120.259 120.500 0.116 0.000 2.312 138 R HA 0.201 4.542 4.340 0.002 0.000 0.205 138 R C 2.042 178.560 176.300 0.363 0.000 0.904 138 R CA -0.081 56.112 56.100 0.155 0.000 1.052 138 R CB 0.245 30.599 30.300 0.091 0.000 1.014 138 R HN 0.198 nan 8.270 nan 0.000 0.503 139 L N 1.005 122.395 121.223 0.279 0.000 2.083 139 L HA -0.097 4.244 4.340 0.002 0.000 0.209 139 L C 1.310 178.475 176.870 0.492 0.000 1.083 139 L CA 1.113 56.162 54.840 0.348 0.000 0.752 139 L CB -0.288 41.748 42.059 -0.038 0.000 0.899 139 L HN 0.217 nan 8.230 nan 0.000 0.433 140 E N 0.313 120.646 120.200 0.222 0.000 2.299 140 E HA 0.174 4.525 4.350 0.002 0.000 0.272 140 E C 0.895 177.602 176.600 0.178 0.000 1.043 140 E CA 0.521 57.025 56.400 0.173 0.000 0.895 140 E CB 0.490 30.221 29.700 0.052 0.000 1.011 140 E HN 0.316 nan 8.360 nan 0.000 0.432 141 G N 4.946 113.849 108.800 0.173 0.000 2.155 141 G HA2 -0.286 3.675 3.960 0.002 0.000 0.257 141 G HA3 -0.286 3.675 3.960 0.002 0.000 0.257 141 G C 0.017 175.038 174.900 0.201 0.000 0.983 141 G CA 0.070 45.249 45.100 0.133 0.000 0.676 141 G HN 0.703 nan 8.290 nan 0.000 0.528 142 W N 1.577 122.964 121.300 0.144 0.000 2.493 142 W HA 0.349 5.011 4.660 0.002 0.000 0.337 142 W C -0.269 176.323 176.519 0.122 0.000 1.234 142 W CA 1.005 58.462 57.345 0.188 0.000 1.286 142 W CB 0.364 30.084 29.460 0.435 0.000 1.188 142 W HN 0.294 nan 8.180 nan 0.000 0.564 143 E N 3.816 124.007 120.200 -0.016 0.000 2.314 143 E HA 0.430 4.781 4.350 0.002 0.000 0.272 143 E C 0.686 177.258 176.600 -0.047 0.000 0.884 143 E CA 0.170 56.611 56.400 0.069 0.000 0.753 143 E CB 1.400 31.101 29.700 0.000 0.000 1.213 143 E HN 0.676 nan 8.360 nan 0.000 0.432 144 G N 3.770 112.647 108.800 0.127 0.000 2.596 144 G HA2 -0.369 3.592 3.960 0.002 0.000 0.304 144 G HA3 -0.369 3.592 3.960 0.002 0.000 0.304 144 G C 0.478 175.518 174.900 0.234 0.000 1.189 144 G CA 0.495 45.669 45.100 0.122 0.000 0.986 144 G HN 0.516 nan 8.290 nan 0.000 0.548 145 N N 2.648 121.395 118.700 0.079 0.000 2.295 145 N HA 0.393 5.134 4.740 0.002 0.000 0.221 145 N C 1.533 176.919 175.510 -0.206 0.000 1.129 145 N CA 1.681 54.830 53.050 0.165 0.000 0.836 145 N CB 0.008 38.594 38.487 0.166 0.000 1.040 145 N HN 1.880 nan 8.380 nan 0.000 0.494 146 G N 0.229 108.462 108.800 -0.945 0.000 2.187 146 G HA2 -0.286 3.675 3.960 0.002 0.000 0.261 146 G HA3 -0.286 3.675 3.960 0.002 0.000 0.261 146 G C 0.953 175.237 174.900 -1.026 0.000 1.000 146 G CA 0.693 44.820 45.100 -1.621 0.000 0.718 146 G HN 0.773 nan 8.290 nan 0.000 0.519 147 G N -2.354 106.068 108.800 -0.630 0.000 2.159 147 G HA2 -0.163 3.798 3.960 0.002 0.000 0.256 147 G HA3 -0.163 3.798 3.960 0.002 0.000 0.256 147 G C 0.297 174.893 174.900 -0.506 0.000 0.977 147 G CA 0.487 45.274 45.100 -0.522 0.000 0.652 147 G HN 1.175 nan 8.290 nan 0.000 0.531 148 F N 1.340 121.199 119.950 -0.151 0.000 2.371 148 F HA 0.709 5.237 4.527 0.002 0.000 0.329 148 F C 0.970 176.757 175.800 -0.022 0.000 1.107 148 F CA -0.383 57.580 58.000 -0.062 0.000 1.137 148 F CB 1.096 40.083 39.000 -0.021 0.000 1.214 148 F HN 0.288 nan 8.300 nan 0.000 0.536 149 A N 1.744 124.688 122.820 0.207 0.000 2.371 149 A HA 0.373 4.694 4.320 0.002 0.000 0.257 149 A C -0.213 177.446 177.584 0.125 0.000 1.089 149 A CA -0.524 51.585 52.037 0.121 0.000 0.794 149 A CB 0.293 19.347 19.000 0.091 0.000 1.029 149 A HN 0.706 nan 8.150 nan 0.000 0.488 150 Q N 0.921 120.777 119.800 0.094 0.000 2.332 150 Q HA 0.309 4.650 4.340 0.002 0.000 0.263 150 Q C -0.336 175.709 176.000 0.075 0.000 0.979 150 Q CA 0.067 55.923 55.803 0.088 0.000 0.885 150 Q CB 0.551 29.331 28.738 0.070 0.000 1.218 150 Q HN 0.682 nan 8.270 nan 0.000 0.405 151 L N 3.102 124.371 121.223 0.077 0.000 2.559 151 L HA 0.171 4.512 4.340 0.002 0.000 0.274 151 L C -0.522 176.377 176.870 0.049 0.000 1.205 151 L CA -0.034 54.844 54.840 0.062 0.000 0.907 151 L CB 0.252 42.351 42.059 0.065 0.000 1.153 151 L HN 0.851 nan 8.230 nan 0.000 0.490 152 A N 6.321 129.166 122.820 0.041 0.000 2.343 152 A HA 0.523 4.844 4.320 0.002 0.000 0.305 152 A C -0.563 177.039 177.584 0.029 0.000 1.308 152 A CA -0.423 51.633 52.037 0.033 0.000 0.949 152 A CB 0.197 19.215 19.000 0.030 0.000 1.148 152 A HN 0.485 nan 8.150 nan 0.000 0.545 153 V N 2.069 121.998 119.914 0.025 0.000 2.487 153 V HA 0.767 4.888 4.120 0.002 0.000 0.298 153 V C 0.342 176.447 176.094 0.019 0.000 1.028 153 V CA -0.003 62.310 62.300 0.022 0.000 0.860 153 V CB 0.866 32.699 31.823 0.018 0.000 0.991 153 V HN 1.072 nan 8.190 nan 0.000 0.427 154 E N 0.000 120.212 120.200 0.020 0.000 2.725 154 E HA 0.000 4.351 4.350 0.002 0.000 0.291 154 E CA 0.000 56.411 56.400 0.019 0.000 0.976 154 E CB 0.000 29.711 29.700 0.018 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440