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 3e0r_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVNQIVRIIP TLKANNRKLN ETFYIETLGX KALLEESAFL SLGDQTGLEK DATA SEQUENCE LVLEEAPSXR TRKVEGRKKL ARLIVKVENP LEIEGILSKT DSIHRLYKGQ DATA SEQUENCE NGYAFEIFSP EDDLILIHAE DDIASLVEVG EKPEFQXXXX SISLSKFEIS DATA SEQUENCE XELHLPTDIE SFLESSEIGA SLDFIPAQGQ DLTVDNTVTW DLSXLKFLVN DATA SEQUENCE ELDIASLRQK FESTEYFIPK SEKFFLGKDR NNVELWFEEV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.500 175.510 -0.017 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 3 V N -1.298 118.599 119.914 -0.030 0.000 3.113 3 V HA 0.707 4.828 4.120 0.001 0.000 0.316 3 V C 0.432 176.506 176.094 -0.033 0.000 1.125 3 V CA -0.748 61.533 62.300 -0.031 0.000 1.026 3 V CB 1.913 33.704 31.823 -0.053 0.000 1.080 3 V HN 0.364 nan 8.190 nan 0.000 0.444 4 N N 0.166 118.857 118.700 -0.016 0.000 2.725 4 N HA -0.153 4.587 4.740 0.001 0.000 0.249 4 N C -0.149 175.392 175.510 0.051 0.000 1.103 4 N CA 0.999 54.053 53.050 0.006 0.000 0.707 4 N CB -0.882 37.540 38.487 -0.107 0.000 1.043 4 N HN 0.884 nan 8.380 nan 0.000 0.553 5 Q N 0.371 120.204 119.800 0.055 0.000 2.286 5 Q HA 0.339 4.680 4.340 0.001 0.000 0.257 5 Q C 0.924 176.989 176.000 0.109 0.000 0.941 5 Q CA -0.092 55.751 55.803 0.067 0.000 0.912 5 Q CB 0.948 29.713 28.738 0.045 0.000 1.192 5 Q HN 0.377 nan 8.270 nan 0.000 0.410 6 I N 2.317 122.966 120.570 0.132 0.000 2.471 6 I HA -0.036 4.134 4.170 0.001 0.000 0.286 6 I C 1.205 177.398 176.117 0.126 0.000 1.079 6 I CA -0.069 61.339 61.300 0.180 0.000 1.398 6 I CB 0.864 39.009 38.000 0.243 0.000 1.403 6 I HN 0.383 nan 8.210 nan 0.000 0.530 7 V N 5.841 125.826 119.914 0.118 0.000 2.788 7 V HA 0.194 4.314 4.120 0.001 0.000 0.241 7 V C 0.778 176.905 176.094 0.055 0.000 1.083 7 V CA 0.667 63.012 62.300 0.074 0.000 1.103 7 V CB -0.025 31.835 31.823 0.063 0.000 0.800 7 V HN 0.698 nan 8.190 nan 0.000 0.476 8 R N -0.809 119.724 120.500 0.056 0.000 2.707 8 R HA 0.618 4.958 4.340 0.001 0.000 0.272 8 R C -1.930 174.357 176.300 -0.021 0.000 1.011 8 R CA -0.597 55.509 56.100 0.011 0.000 0.893 8 R CB 2.220 32.508 30.300 -0.021 0.000 1.233 8 R HN 0.179 nan 8.270 nan 0.000 0.464 9 I N 4.199 124.721 120.570 -0.079 0.000 2.389 9 I HA 0.366 4.537 4.170 0.001 0.000 0.288 9 I C -0.782 175.201 176.117 -0.223 0.000 0.999 9 I CA -0.831 60.330 61.300 -0.232 0.000 1.129 9 I CB 1.823 39.680 38.000 -0.239 0.000 1.288 9 I HN 0.394 nan 8.210 nan 0.000 0.444 10 I N 8.636 129.036 120.570 -0.284 0.000 2.355 10 I HA 0.366 4.536 4.170 0.001 0.000 0.288 10 I C -2.264 173.696 176.117 -0.262 0.000 0.999 10 I CA -1.923 59.239 61.300 -0.229 0.000 1.163 10 I CB 1.236 39.103 38.000 -0.222 0.000 1.316 10 I HN 0.300 nan 8.210 nan 0.000 0.454 11 P HA 0.252 nan 4.420 nan 0.000 0.284 11 P C -0.718 176.500 177.300 -0.136 0.000 1.253 11 P CA -0.414 62.589 63.100 -0.161 0.000 0.800 11 P CB 0.974 32.608 31.700 -0.109 0.000 0.961 12 T N 3.596 118.086 114.554 -0.106 0.000 2.749 12 T HA 0.467 4.817 4.350 0.001 0.000 0.287 12 T C 0.118 174.816 174.700 -0.003 0.000 0.970 12 T CA -0.343 61.726 62.100 -0.052 0.000 0.980 12 T CB 0.161 69.018 68.868 -0.019 0.000 0.924 12 T HN 0.194 nan 8.240 nan 0.000 0.456 13 L N 3.333 124.557 121.223 0.002 0.000 2.317 13 L HA 0.512 4.853 4.340 0.001 0.000 0.281 13 L C 0.437 177.351 176.870 0.074 0.000 1.024 13 L CA -1.064 53.800 54.840 0.041 0.000 0.810 13 L CB 1.538 43.614 42.059 0.029 0.000 1.240 13 L HN 0.393 nan 8.230 nan 0.000 0.427 14 K N 1.969 122.447 120.400 0.130 0.000 2.218 14 K HA 0.648 4.968 4.320 0.001 0.000 0.276 14 K C -0.419 176.295 176.600 0.190 0.000 1.022 14 K CA -0.347 56.057 56.287 0.195 0.000 0.946 14 K CB 1.441 34.108 32.500 0.278 0.000 1.000 14 K HN 0.669 nan 8.250 nan 0.000 0.468 15 A N 1.920 124.817 122.820 0.128 0.000 2.355 15 A HA 0.242 4.562 4.320 0.001 0.000 0.317 15 A C 0.063 177.540 177.584 -0.179 0.000 1.094 15 A CA -0.698 51.304 52.037 -0.057 0.000 0.764 15 A CB 1.257 20.247 19.000 -0.017 0.000 1.230 15 A HN 0.800 nan 8.150 nan 0.000 0.448 16 N N 1.902 120.242 118.700 -0.601 0.000 2.272 16 N HA -0.052 4.689 4.740 0.001 0.000 0.195 16 N C 0.289 175.650 175.510 -0.248 0.000 1.048 16 N CA 0.784 53.467 53.050 -0.612 0.000 0.912 16 N CB -0.050 37.614 38.487 -1.371 0.000 1.096 16 N HN 0.701 nan 8.380 nan 0.000 0.471 17 N N 1.225 119.769 118.700 -0.260 0.000 2.408 17 N HA 0.029 4.769 4.740 0.001 0.000 0.257 17 N C 0.818 176.277 175.510 -0.084 0.000 1.064 17 N CA -0.093 52.875 53.050 -0.136 0.000 0.952 17 N CB 0.743 39.151 38.487 -0.131 0.000 1.093 17 N HN 0.274 nan 8.380 nan 0.000 0.490 18 R N 2.785 123.258 120.500 -0.045 0.000 2.083 18 R HA -0.170 4.170 4.340 0.001 0.000 0.237 18 R C 1.374 177.679 176.300 0.008 0.000 1.137 18 R CA 1.497 57.590 56.100 -0.012 0.000 0.951 18 R CB 0.126 30.422 30.300 -0.007 0.000 0.851 18 R HN 0.387 nan 8.270 nan 0.000 0.434 19 K N 0.855 121.254 120.400 -0.001 0.000 2.062 19 K HA -0.018 4.302 4.320 0.001 0.000 0.205 19 K C 2.052 178.664 176.600 0.020 0.000 1.051 19 K CA 1.112 57.406 56.287 0.012 0.000 0.941 19 K CB -0.474 32.028 32.500 0.003 0.000 0.719 19 K HN 0.178 nan 8.250 nan 0.000 0.440 20 L N 0.897 122.117 121.223 -0.005 0.000 2.012 20 L HA -0.241 4.099 4.340 0.001 0.000 0.210 20 L C 2.150 179.045 176.870 0.042 0.000 1.073 20 L CA 1.491 56.327 54.840 -0.006 0.000 0.748 20 L CB -0.562 41.459 42.059 -0.063 0.000 0.891 20 L HN 0.301 nan 8.230 nan 0.000 0.431 21 N N -0.192 118.538 118.700 0.050 0.000 2.120 21 N HA -0.202 4.538 4.740 0.001 0.000 0.188 21 N C 1.726 177.405 175.510 0.282 0.000 1.024 21 N CA 1.396 54.552 53.050 0.177 0.000 0.852 21 N CB -0.091 38.488 38.487 0.154 0.000 1.003 21 N HN 0.470 nan 8.380 nan 0.000 0.424 22 E N 0.149 120.451 120.200 0.170 0.000 2.051 22 E HA -0.114 4.236 4.350 0.001 0.000 0.192 22 E C 1.821 178.497 176.600 0.126 0.000 0.991 22 E CA 1.271 57.760 56.400 0.147 0.000 0.799 22 E CB -0.077 29.673 29.700 0.083 0.000 0.748 22 E HN 0.330 nan 8.360 nan 0.000 0.449 23 T N 1.050 115.663 114.554 0.099 0.000 2.684 23 T HA -0.194 4.157 4.350 0.001 0.000 0.267 23 T C 1.511 176.258 174.700 0.077 0.000 1.036 23 T CA 1.271 63.414 62.100 0.071 0.000 1.148 23 T CB -0.419 68.483 68.868 0.057 0.000 0.863 23 T HN 0.155 nan 8.240 nan 0.000 0.436 24 F N 0.754 120.664 119.950 -0.067 0.000 2.075 24 F HA -0.101 4.426 4.527 0.001 0.000 0.297 24 F C 2.019 177.681 175.800 -0.230 0.000 1.113 24 F CA 1.161 59.049 58.000 -0.186 0.000 1.218 24 F CB -0.468 38.346 39.000 -0.309 0.000 0.984 24 F HN 0.138 nan 8.300 nan 0.000 0.472 25 Y N -0.148 120.156 120.300 0.008 0.000 2.286 25 Y HA -0.046 4.504 4.550 0.001 0.000 0.293 25 Y C 2.291 178.121 175.900 -0.116 0.000 1.124 25 Y CA 1.557 59.591 58.100 -0.110 0.000 1.178 25 Y CB -0.395 38.087 38.460 0.037 0.000 1.010 25 Y HN 0.052 nan 8.280 nan 0.000 0.536 26 I N -1.001 119.618 120.570 0.083 0.000 2.499 26 I HA -0.102 4.068 4.170 0.001 0.000 0.243 26 I C 1.987 178.098 176.117 -0.010 0.000 1.085 26 I CA 0.623 61.950 61.300 0.046 0.000 1.422 26 I CB -0.111 37.926 38.000 0.062 0.000 1.165 26 I HN 0.015 nan 8.210 nan 0.000 0.440 27 E N 0.780 120.968 120.200 -0.020 0.000 2.016 27 E HA -0.096 4.254 4.350 0.001 0.000 0.190 27 E C 2.218 178.768 176.600 -0.082 0.000 0.985 27 E CA 1.643 58.022 56.400 -0.034 0.000 0.802 27 E CB -0.915 28.775 29.700 -0.016 0.000 0.762 27 E HN 0.328 nan 8.360 nan 0.000 0.448 28 T N 1.947 116.415 114.554 -0.143 0.000 2.770 28 T HA 0.016 4.367 4.350 0.001 0.000 0.263 28 T C 2.019 176.571 174.700 -0.247 0.000 1.039 28 T CA 0.868 62.846 62.100 -0.203 0.000 1.142 28 T CB -0.135 68.576 68.868 -0.262 0.000 0.868 28 T HN 0.033 nan 8.240 nan 0.000 0.435 29 L N 0.149 121.162 121.223 -0.349 0.000 2.477 29 L HA 0.328 4.668 4.340 0.001 0.000 0.220 29 L C 1.459 178.224 176.870 -0.174 0.000 1.106 29 L CA -0.009 54.647 54.840 -0.305 0.000 0.851 29 L CB -0.780 41.007 42.059 -0.454 0.000 0.994 29 L HN 0.495 nan 8.230 nan 0.000 0.462 33 A N 4.869 127.709 122.820 0.034 0.000 2.409 33 A HA 0.456 4.776 4.320 0.001 0.000 0.267 33 A C 0.327 177.916 177.584 0.008 0.000 1.127 33 A CA -0.355 51.696 52.037 0.024 0.000 0.795 33 A CB 0.038 19.055 19.000 0.028 0.000 1.061 33 A HN 0.729 nan 8.150 nan 0.000 0.502 34 L N 2.056 123.276 121.223 -0.004 0.000 2.541 34 L HA 0.427 4.767 4.340 0.001 0.000 0.187 34 L C 0.280 177.140 176.870 -0.016 0.000 1.098 34 L CA 0.338 55.168 54.840 -0.016 0.000 0.846 34 L CB -0.078 41.961 42.059 -0.034 0.000 1.151 34 L HN 0.558 nan 8.230 nan 0.000 0.492 35 L N -0.229 120.983 121.223 -0.019 0.000 2.393 35 L HA 0.506 4.846 4.340 0.001 0.000 0.260 35 L C -1.346 175.528 176.870 0.007 0.000 1.002 35 L CA -0.342 54.491 54.840 -0.013 0.000 0.818 35 L CB 2.783 44.823 42.059 -0.032 0.000 1.369 35 L HN 0.030 nan 8.230 nan 0.000 0.412 36 E N 2.905 123.118 120.200 0.022 0.000 2.531 36 E HA 0.256 4.606 4.350 0.001 0.000 0.323 36 E C -1.857 174.770 176.600 0.044 0.000 0.908 36 E CA -0.381 56.043 56.400 0.041 0.000 0.792 36 E CB 1.420 31.137 29.700 0.028 0.000 1.360 36 E HN 0.587 nan 8.360 nan 0.000 0.394 37 E N 1.741 121.982 120.200 0.069 0.000 2.355 37 E HA 0.201 4.551 4.350 0.001 0.000 0.261 37 E C 0.401 177.018 176.600 0.028 0.000 0.943 37 E CA -0.640 55.793 56.400 0.056 0.000 0.806 37 E CB 1.754 31.506 29.700 0.087 0.000 1.286 37 E HN 0.423 nan 8.360 nan 0.000 0.424 38 S N 0.688 116.391 115.700 0.004 0.000 2.381 38 S HA -0.278 4.192 4.470 0.001 0.000 0.230 38 S C 1.590 176.147 174.600 -0.072 0.000 1.052 38 S CA 2.286 60.471 58.200 -0.026 0.000 1.068 38 S CB -0.165 63.018 63.200 -0.028 0.000 0.918 38 S HN 0.565 nan 8.310 nan 0.000 0.448 39 A N -1.292 121.450 122.820 -0.130 0.000 2.195 39 A HA 0.508 4.829 4.320 0.001 0.000 0.210 39 A C 0.045 177.291 177.584 -0.564 0.000 1.165 39 A CA -0.011 51.816 52.037 -0.350 0.000 0.806 39 A CB 0.081 18.806 19.000 -0.458 0.000 0.847 39 A HN 0.442 nan 8.150 nan 0.000 0.482 40 F N -1.425 118.501 119.950 -0.040 0.000 2.588 40 F HA 0.529 5.056 4.527 0.001 0.000 0.314 40 F C -0.900 174.867 175.800 -0.054 0.000 1.134 40 F CA -1.278 56.686 58.000 -0.061 0.000 0.961 40 F CB 2.111 41.057 39.000 -0.090 0.000 1.239 40 F HN -0.073 nan 8.300 nan 0.000 0.448 41 L N 3.087 124.408 121.223 0.163 0.000 2.319 41 L HA 0.664 5.004 4.340 0.001 0.000 0.281 41 L C -0.389 176.497 176.870 0.028 0.000 1.005 41 L CA -0.241 54.643 54.840 0.073 0.000 0.828 41 L CB 1.464 43.548 42.059 0.042 0.000 1.227 41 L HN 0.500 nan 8.230 nan 0.000 0.415 42 S N 6.011 121.707 115.700 -0.006 0.000 2.475 42 S HA 0.747 5.218 4.470 0.001 0.000 0.281 42 S C -0.699 173.876 174.600 -0.041 0.000 1.198 42 S CA -0.498 57.667 58.200 -0.057 0.000 1.063 42 S CB 0.181 63.330 63.200 -0.086 0.000 0.972 42 S HN 0.623 nan 8.310 nan 0.000 0.486 43 L N 4.392 125.585 121.223 -0.049 0.000 2.365 43 L HA 0.810 5.151 4.340 0.001 0.000 0.273 43 L C 0.647 177.523 176.870 0.011 0.000 1.000 43 L CA -0.508 54.327 54.840 -0.008 0.000 0.819 43 L CB 2.152 44.195 42.059 -0.028 0.000 1.284 43 L HN 0.860 nan 8.230 nan 0.000 0.418 44 G N 0.753 109.574 108.800 0.036 0.000 2.911 44 G HA2 0.582 4.542 3.960 0.001 0.000 0.299 44 G HA3 0.582 4.542 3.960 0.001 0.000 0.299 44 G C -1.931 172.940 174.900 -0.048 0.000 1.283 44 G CA -0.271 44.801 45.100 -0.046 0.000 0.805 44 G HN 0.538 nan 8.290 nan 0.000 0.548 45 D N -2.140 118.082 120.400 -0.297 0.000 2.650 45 D HA 0.299 4.939 4.640 0.001 0.000 0.255 45 D C 0.750 176.975 176.300 -0.125 0.000 1.135 45 D CA -0.554 53.290 54.000 -0.260 0.000 1.099 45 D CB 0.573 40.952 40.800 -0.700 0.000 1.273 45 D HN 0.135 nan 8.370 nan 0.000 0.628 46 Q N -0.732 119.021 119.800 -0.077 0.000 2.436 46 Q HA -0.036 4.305 4.340 0.001 0.000 0.209 46 Q C 1.734 177.697 176.000 -0.061 0.000 0.965 46 Q CA 1.352 57.128 55.803 -0.044 0.000 0.910 46 Q CB -0.554 28.174 28.738 -0.017 0.000 0.980 46 Q HN 0.799 nan 8.270 nan 0.000 0.491 47 T N -3.627 110.869 114.554 -0.096 0.000 2.995 47 T HA 0.087 4.438 4.350 0.001 0.000 0.269 47 T C 1.473 176.125 174.700 -0.079 0.000 1.091 47 T CA 1.152 63.200 62.100 -0.087 0.000 1.128 47 T CB 0.085 68.890 68.868 -0.105 0.000 0.891 47 T HN 0.391 nan 8.240 nan 0.000 0.492 48 G N 0.824 109.571 108.800 -0.089 0.000 2.176 48 G HA2 -0.172 3.789 3.960 0.001 0.000 0.232 48 G HA3 -0.172 3.789 3.960 0.001 0.000 0.232 48 G C -0.059 174.789 174.900 -0.086 0.000 0.986 48 G CA 0.013 45.069 45.100 -0.073 0.000 0.643 48 G HN 0.608 nan 8.290 nan 0.000 0.522 49 L N 1.266 122.419 121.223 -0.117 0.000 2.331 49 L HA 0.361 4.702 4.340 0.001 0.000 0.278 49 L C 0.947 177.736 176.870 -0.135 0.000 1.106 49 L CA -0.365 54.403 54.840 -0.119 0.000 0.824 49 L CB 1.221 43.201 42.059 -0.132 0.000 1.142 49 L HN 0.365 nan 8.230 nan 0.000 0.443 50 E N 3.435 123.567 120.200 -0.113 0.000 2.344 50 E HA 0.037 4.387 4.350 0.001 0.000 0.270 50 E C -0.099 176.431 176.600 -0.117 0.000 1.021 50 E CA -0.286 56.046 56.400 -0.112 0.000 0.887 50 E CB 0.793 30.421 29.700 -0.119 0.000 0.997 50 E HN 0.453 nan 8.360 nan 0.000 0.429 51 K N 3.465 123.810 120.400 -0.090 0.000 2.435 51 K HA 0.194 4.515 4.320 0.001 0.000 0.199 51 K C -0.257 176.319 176.600 -0.040 0.000 1.153 51 K CA -0.195 56.062 56.287 -0.051 0.000 0.974 51 K CB 0.559 33.078 32.500 0.031 0.000 0.997 51 K HN 0.428 nan 8.250 nan 0.000 0.547 52 L N 0.223 121.407 121.223 -0.064 0.000 2.545 52 L HA 0.400 4.740 4.340 0.001 0.000 0.258 52 L C -1.920 174.869 176.870 -0.134 0.000 0.942 52 L CA -0.765 54.012 54.840 -0.104 0.000 0.855 52 L CB 2.302 44.297 42.059 -0.106 0.000 1.374 52 L HN -0.224 nan 8.230 nan 0.000 0.411 53 V N 4.875 124.702 119.914 -0.144 0.000 2.540 53 V HA 0.536 4.657 4.120 0.001 0.000 0.302 53 V C -0.398 175.660 176.094 -0.059 0.000 1.035 53 V CA -0.594 61.642 62.300 -0.107 0.000 0.873 53 V CB 1.785 33.511 31.823 -0.161 0.000 0.992 53 V HN 0.628 nan 8.190 nan 0.000 0.428 54 L N 3.705 124.916 121.223 -0.021 0.000 2.282 54 L HA 0.555 4.896 4.340 0.001 0.000 0.288 54 L C 0.209 177.140 176.870 0.102 0.000 1.033 54 L CA -0.243 54.600 54.840 0.006 0.000 0.807 54 L CB 1.509 43.548 42.059 -0.033 0.000 1.209 54 L HN 0.676 nan 8.230 nan 0.000 0.423 55 E N 3.743 123.987 120.200 0.074 0.000 2.115 55 E HA 0.107 4.458 4.350 0.001 0.000 0.282 55 E C -0.647 175.906 176.600 -0.079 0.000 0.987 55 E CA -0.412 55.938 56.400 -0.082 0.000 0.797 55 E CB 1.062 30.730 29.700 -0.053 0.000 1.086 55 E HN 0.456 nan 8.360 nan 0.000 0.397 56 E N 2.850 122.968 120.200 -0.136 0.000 2.289 56 E HA 0.382 4.732 4.350 0.001 0.000 0.278 56 E C -1.512 175.074 176.600 -0.024 0.000 1.032 56 E CA -0.237 56.135 56.400 -0.047 0.000 0.854 56 E CB 1.134 30.800 29.700 -0.057 0.000 1.046 56 E HN 0.504 nan 8.360 nan 0.000 0.409 57 A N 5.763 128.655 122.820 0.120 0.000 2.408 57 A HA 0.536 4.856 4.320 0.001 0.000 0.295 57 A C -2.706 175.049 177.584 0.286 0.000 1.040 57 A CA -1.497 50.630 52.037 0.150 0.000 0.707 57 A CB 1.587 20.674 19.000 0.145 0.000 1.235 57 A HN 0.385 nan 8.150 nan 0.000 0.418 58 P HA 0.366 nan 4.420 nan 0.000 0.284 58 P C 0.422 177.843 177.300 0.201 0.000 1.253 58 P CA -0.166 63.030 63.100 0.161 0.000 0.800 58 P CB 1.488 33.226 31.700 0.064 0.000 0.961 62 T N 0.695 115.060 114.554 -0.314 0.000 2.885 62 T HA 0.576 4.926 4.350 0.001 0.000 0.322 62 T C -1.175 173.043 174.700 -0.804 0.000 1.387 62 T CA -1.020 60.679 62.100 -0.667 0.000 1.041 62 T CB 2.178 70.392 68.868 -1.090 0.000 1.287 62 T HN 0.428 nan 8.240 nan 0.000 0.491 63 R N 0.274 120.278 120.500 -0.828 0.000 2.855 63 R HA 0.715 5.055 4.340 0.001 0.000 0.266 63 R C -0.839 175.272 176.300 -0.315 0.000 1.034 63 R CA -1.403 54.398 56.100 -0.498 0.000 0.944 63 R CB 1.538 31.729 30.300 -0.183 0.000 1.219 63 R HN 0.608 nan 8.270 nan 0.000 0.474 64 K N 1.055 121.549 120.400 0.157 0.000 2.202 64 K HA 0.191 4.511 4.320 0.001 0.000 0.264 64 K C -0.457 176.206 176.600 0.105 0.000 1.010 64 K CA -0.535 55.929 56.287 0.295 0.000 0.940 64 K CB 1.201 33.875 32.500 0.291 0.000 0.983 64 K HN 0.354 nan 8.250 nan 0.000 0.475 65 V N 3.337 123.317 119.914 0.109 0.000 2.655 65 V HA 0.010 4.130 4.120 0.001 0.000 0.300 65 V C 0.085 176.201 176.094 0.037 0.000 1.044 65 V CA 0.065 62.401 62.300 0.059 0.000 1.095 65 V CB 1.017 32.885 31.823 0.074 0.000 0.952 65 V HN 0.763 nan 8.190 nan 0.000 0.485 66 E N 3.809 124.021 120.200 0.019 0.000 2.115 66 E HA 0.550 4.900 4.350 0.001 0.000 0.282 66 E C 0.625 177.227 176.600 0.003 0.000 0.987 66 E CA 0.813 57.218 56.400 0.008 0.000 0.797 66 E CB 1.094 30.795 29.700 0.002 0.000 1.086 66 E HN 0.973 nan 8.360 nan 0.000 0.397 67 G N 4.031 112.829 108.800 -0.003 0.000 2.499 67 G HA2 -0.271 3.690 3.960 0.001 0.000 0.232 67 G HA3 -0.271 3.690 3.960 0.001 0.000 0.232 67 G C -0.330 174.563 174.900 -0.012 0.000 1.251 67 G CA -0.701 44.391 45.100 -0.013 0.000 0.917 67 G HN 0.523 nan 8.290 nan 0.000 0.580 68 R N 0.908 121.378 120.500 -0.049 0.000 2.590 68 R HA 0.324 4.665 4.340 0.001 0.000 0.274 68 R C 0.514 176.826 176.300 0.019 0.000 1.061 68 R CA 0.118 56.167 56.100 -0.085 0.000 1.081 68 R CB 0.468 30.548 30.300 -0.367 0.000 0.984 68 R HN 0.461 nan 8.270 nan 0.000 0.448 69 K N 2.310 122.789 120.400 0.131 0.000 2.118 69 K HA 0.097 4.417 4.320 0.001 0.000 0.264 69 K C 0.893 177.652 176.600 0.265 0.000 1.000 69 K CA -0.466 55.928 56.287 0.179 0.000 0.929 69 K CB 1.189 33.797 32.500 0.181 0.000 1.021 69 K HN 0.394 nan 8.250 nan 0.000 0.463 70 K N 0.629 121.145 120.400 0.193 0.000 2.044 70 K HA -0.179 4.141 4.320 0.001 0.000 0.210 70 K C 0.811 177.518 176.600 0.178 0.000 1.049 70 K CA 1.225 57.632 56.287 0.199 0.000 0.927 70 K CB -0.182 32.411 32.500 0.156 0.000 0.713 70 K HN 0.301 nan 8.250 nan 0.000 0.443 71 L N 0.459 121.765 121.223 0.139 0.000 2.325 71 L HA 0.115 4.455 4.340 0.001 0.000 0.284 71 L C 0.706 177.615 176.870 0.066 0.000 1.089 71 L CA 0.051 54.935 54.840 0.073 0.000 0.836 71 L CB 1.127 43.228 42.059 0.071 0.000 1.184 71 L HN 0.064 nan 8.230 nan 0.000 0.444 72 A N 5.694 128.441 122.820 -0.122 0.000 1.874 72 A HA 0.138 4.458 4.320 0.001 0.000 0.214 72 A C 1.099 178.641 177.584 -0.069 0.000 1.189 72 A CA 0.751 52.619 52.037 -0.282 0.000 0.615 72 A CB -0.019 18.463 19.000 -0.864 0.000 0.830 72 A HN 0.704 nan 8.150 nan 0.000 0.443 73 R N -1.855 118.596 120.500 -0.082 0.000 2.579 73 R HA 0.490 4.831 4.340 0.001 0.000 0.260 73 R C -2.348 173.926 176.300 -0.043 0.000 1.103 73 R CA -0.620 55.451 56.100 -0.049 0.000 0.942 73 R CB 1.158 31.424 30.300 -0.056 0.000 1.251 73 R HN 0.268 nan 8.270 nan 0.000 0.450 74 L N 5.223 126.433 121.223 -0.021 0.000 2.295 74 L HA 0.606 4.946 4.340 0.001 0.000 0.285 74 L C -1.128 175.726 176.870 -0.028 0.000 1.035 74 L CA -0.215 54.616 54.840 -0.014 0.000 0.806 74 L CB 1.523 43.596 42.059 0.024 0.000 1.214 74 L HN 0.577 nan 8.230 nan 0.000 0.426 75 I N 5.694 126.250 120.570 -0.023 0.000 2.382 75 I HA 0.369 4.539 4.170 0.001 0.000 0.286 75 I C -0.933 175.171 176.117 -0.021 0.000 1.002 75 I CA -0.791 60.508 61.300 -0.002 0.000 1.135 75 I CB 1.787 39.804 38.000 0.028 0.000 1.288 75 I HN 0.215 nan 8.210 nan 0.000 0.448 76 V N 6.543 126.403 119.914 -0.091 0.000 2.347 76 V HA 0.301 4.422 4.120 0.001 0.000 0.280 76 V C 0.104 176.033 176.094 -0.275 0.000 1.021 76 V CA -0.770 61.428 62.300 -0.171 0.000 0.847 76 V CB 1.402 33.017 31.823 -0.347 0.000 0.990 76 V HN 0.628 nan 8.190 nan 0.000 0.444 77 K N 4.796 125.056 120.400 -0.232 0.000 2.281 77 K HA 0.579 4.900 4.320 0.001 0.000 0.272 77 K C -1.011 175.489 176.600 -0.166 0.000 1.048 77 K CA -0.385 55.643 56.287 -0.431 0.000 0.898 77 K CB 1.345 33.668 32.500 -0.296 0.000 1.128 77 K HN 0.528 nan 8.250 nan 0.000 0.460 78 V N 3.894 123.691 119.914 -0.195 0.000 2.539 78 V HA 0.098 4.218 4.120 0.001 0.000 0.292 78 V C 1.361 177.433 176.094 -0.037 0.000 1.045 78 V CA -0.418 61.856 62.300 -0.043 0.000 0.945 78 V CB 1.463 33.254 31.823 -0.053 0.000 0.993 78 V HN 0.919 nan 8.190 nan 0.000 0.464 79 E N 2.686 122.889 120.200 0.005 0.000 2.170 79 E HA -0.060 4.290 4.350 0.001 0.000 0.191 79 E C 0.603 177.208 176.600 0.010 0.000 0.981 79 E CA 0.243 56.644 56.400 0.002 0.000 0.830 79 E CB 0.262 29.963 29.700 0.003 0.000 0.775 79 E HN 0.672 nan 8.360 nan 0.000 0.470 80 N N 0.530 119.240 118.700 0.017 0.000 2.501 80 N HA 0.120 4.860 4.740 0.001 0.000 0.245 80 N C -2.183 173.345 175.510 0.031 0.000 0.974 80 N CA -2.101 50.964 53.050 0.024 0.000 0.941 80 N CB 1.553 40.055 38.487 0.025 0.000 1.122 80 N HN -0.129 nan 8.380 nan 0.000 0.507 81 P HA -0.085 nan 4.420 nan 0.000 0.218 81 P C 1.500 178.841 177.300 0.069 0.000 1.148 81 P CA 0.900 64.039 63.100 0.064 0.000 0.822 81 P CB 0.457 32.206 31.700 0.081 0.000 0.784 82 L N -0.535 120.722 121.223 0.058 0.000 2.353 82 L HA -0.146 4.195 4.340 0.001 0.000 0.220 82 L C 2.234 179.121 176.870 0.029 0.000 1.133 82 L CA 1.312 56.184 54.840 0.052 0.000 0.798 82 L CB -0.689 41.397 42.059 0.046 0.000 0.922 82 L HN 0.093 nan 8.230 nan 0.000 0.445 83 E N 0.182 120.397 120.200 0.025 0.000 2.107 83 E HA -0.164 4.187 4.350 0.001 0.000 0.191 83 E C 2.227 178.831 176.600 0.005 0.000 0.982 83 E CA 0.859 57.267 56.400 0.013 0.000 0.809 83 E CB 0.038 29.750 29.700 0.020 0.000 0.756 83 E HN 0.464 nan 8.360 nan 0.000 0.459 84 I N 1.628 122.214 120.570 0.025 0.000 2.179 84 I HA -0.260 3.910 4.170 0.001 0.000 0.242 84 I C 2.285 178.357 176.117 -0.075 0.000 1.088 84 I CA 1.238 62.578 61.300 0.067 0.000 1.357 84 I CB -0.204 37.875 38.000 0.132 0.000 1.051 84 I HN 0.037 nan 8.210 nan 0.000 0.409 85 E N 0.763 120.897 120.200 -0.109 0.000 2.085 85 E HA -0.207 4.143 4.350 0.001 0.000 0.194 85 E C 2.370 178.850 176.600 -0.200 0.000 0.994 85 E CA 1.370 57.622 56.400 -0.247 0.000 0.801 85 E CB -0.501 29.194 29.700 -0.008 0.000 0.743 85 E HN 0.643 nan 8.360 nan 0.000 0.453 86 G N 1.682 110.430 108.800 -0.086 0.000 2.476 86 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 86 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 86 G C 1.639 176.475 174.900 -0.107 0.000 1.164 86 G CA 0.917 45.978 45.100 -0.065 0.000 0.768 86 G HN 0.144 nan 8.290 nan 0.000 0.560 87 I N 0.176 120.671 120.570 -0.125 0.000 2.202 87 I HA -0.079 4.092 4.170 0.001 0.000 0.242 87 I C 2.740 178.669 176.117 -0.313 0.000 1.091 87 I CA 0.418 61.628 61.300 -0.151 0.000 1.368 87 I CB -0.295 37.681 38.000 -0.039 0.000 1.058 87 I HN 0.116 nan 8.210 nan 0.000 0.410 88 L N 0.667 121.571 121.223 -0.531 0.000 1.990 88 L HA -0.300 4.041 4.340 0.001 0.000 0.213 88 L C 2.898 179.539 176.870 -0.382 0.000 1.072 88 L CA 2.114 56.491 54.840 -0.771 0.000 0.755 88 L CB -0.795 40.403 42.059 -1.436 0.000 0.889 88 L HN 0.418 nan 8.230 nan 0.000 0.432 89 S N -0.619 114.950 115.700 -0.217 0.000 2.402 89 S HA -0.221 4.250 4.470 0.001 0.000 0.233 89 S C 1.932 176.504 174.600 -0.046 0.000 1.030 89 S CA 1.212 59.405 58.200 -0.011 0.000 1.003 89 S CB -0.238 62.976 63.200 0.024 0.000 0.813 89 S HN 0.358 nan 8.310 nan 0.000 0.477 90 K N 0.723 121.068 120.400 -0.092 0.000 2.242 90 K HA 0.147 4.468 4.320 0.001 0.000 0.200 90 K C 0.215 176.767 176.600 -0.079 0.000 1.050 90 K CA 0.616 56.860 56.287 -0.071 0.000 0.981 90 K CB -0.143 32.316 32.500 -0.069 0.000 0.795 90 K HN 0.372 nan 8.250 nan 0.000 0.477 91 T N 2.848 117.326 114.554 -0.126 0.000 2.749 91 T HA 0.057 4.408 4.350 0.001 0.000 0.287 91 T C 0.460 175.096 174.700 -0.107 0.000 0.970 91 T CA -0.673 61.362 62.100 -0.110 0.000 0.980 91 T CB 1.483 70.268 68.868 -0.138 0.000 0.924 91 T HN 0.162 nan 8.240 nan 0.000 0.456 92 D N 2.135 122.503 120.400 -0.053 0.000 2.085 92 D HA -0.068 4.572 4.640 0.001 0.000 0.199 92 D C 0.539 176.822 176.300 -0.028 0.000 0.981 92 D CA 0.666 54.645 54.000 -0.036 0.000 0.834 92 D CB -0.354 40.437 40.800 -0.015 0.000 0.992 92 D HN 0.354 nan 8.370 nan 0.000 0.457 93 S N 1.203 116.904 115.700 0.003 0.000 2.473 93 S HA 0.386 4.857 4.470 0.001 0.000 0.312 93 S C 0.461 175.107 174.600 0.077 0.000 1.087 93 S CA -0.810 57.415 58.200 0.041 0.000 1.077 93 S CB -0.242 62.994 63.200 0.060 0.000 1.065 93 S HN 0.329 nan 8.310 nan 0.000 0.510 94 I N 0.139 120.745 120.570 0.060 0.000 2.822 94 I HA 0.531 4.702 4.170 0.001 0.000 0.312 94 I C 1.026 177.246 176.117 0.172 0.000 1.011 94 I CA -0.766 60.612 61.300 0.131 0.000 1.105 94 I CB 1.319 39.341 38.000 0.037 0.000 1.291 94 I HN 0.467 nan 8.210 nan 0.000 0.474 95 H N 2.865 121.999 119.070 0.106 0.000 2.431 95 H HA 0.330 4.887 4.556 0.001 0.000 0.295 95 H C 0.342 175.686 175.328 0.027 0.000 1.038 95 H CA 0.781 56.876 56.048 0.079 0.000 1.360 95 H CB 0.518 30.275 29.762 -0.009 0.000 1.433 95 H HN 0.720 nan 8.280 nan 0.000 0.536 96 R N -0.282 120.177 120.500 -0.069 0.000 2.634 96 R HA 0.393 4.734 4.340 0.001 0.000 0.263 96 R C -2.428 173.786 176.300 -0.143 0.000 1.060 96 R CA -0.908 55.060 56.100 -0.221 0.000 0.898 96 R CB 0.890 30.996 30.300 -0.322 0.000 1.253 96 R HN 0.144 nan 8.270 nan 0.000 0.461 97 L N 3.249 124.333 121.223 -0.232 0.000 2.386 97 L HA 0.624 4.964 4.340 0.001 0.000 0.271 97 L C -1.854 174.906 176.870 -0.184 0.000 0.993 97 L CA -0.366 54.445 54.840 -0.048 0.000 0.819 97 L CB 1.735 43.842 42.059 0.080 0.000 1.294 97 L HN 0.679 nan 8.230 nan 0.000 0.414 98 Y N 2.818 123.242 120.300 0.207 0.000 2.602 98 Y HA 0.658 5.208 4.550 0.001 0.000 0.342 98 Y C -0.391 175.574 175.900 0.109 0.000 1.029 98 Y CA -0.844 57.330 58.100 0.123 0.000 1.080 98 Y CB 1.938 40.439 38.460 0.067 0.000 1.284 98 Y HN 0.441 nan 8.280 nan 0.000 0.485 99 K N 0.329 120.820 120.400 0.151 0.000 2.422 99 K HA 0.774 5.095 4.320 0.001 0.000 0.251 99 K C -0.728 175.846 176.600 -0.043 0.000 0.933 99 K CA -0.550 55.664 56.287 -0.120 0.000 0.798 99 K CB 2.168 34.440 32.500 -0.380 0.000 1.238 99 K HN 0.935 nan 8.250 nan 0.000 0.428 100 G N 0.630 109.389 108.800 -0.068 0.000 3.222 100 G HA2 0.094 4.054 3.960 0.001 0.000 0.263 100 G HA3 0.094 4.054 3.960 0.001 0.000 0.263 100 G C -0.029 174.843 174.900 -0.047 0.000 1.312 100 G CA -0.347 44.726 45.100 -0.045 0.000 0.934 100 G HN 0.663 nan 8.290 nan 0.000 0.577 101 Q N -1.140 118.644 119.800 -0.025 0.000 2.389 101 Q HA 0.125 4.465 4.340 0.001 0.000 0.204 101 Q C 1.178 177.177 176.000 -0.002 0.000 0.944 101 Q CA 1.162 56.954 55.803 -0.017 0.000 0.908 101 Q CB -0.051 28.680 28.738 -0.011 0.000 1.002 101 Q HN 0.587 nan 8.270 nan 0.000 0.493 102 N N 0.045 118.752 118.700 0.012 0.000 2.388 102 N HA 0.221 4.961 4.740 0.001 0.000 0.176 102 N C 0.423 175.959 175.510 0.043 0.000 1.062 102 N CA 0.290 53.358 53.050 0.030 0.000 0.895 102 N CB 0.900 39.411 38.487 0.041 0.000 1.018 102 N HN 0.340 nan 8.380 nan 0.000 0.456 103 G N -0.391 108.429 108.800 0.033 0.000 2.351 103 G HA2 0.052 4.013 3.960 0.001 0.000 0.279 103 G HA3 0.052 4.013 3.960 0.001 0.000 0.279 103 G C -1.826 173.096 174.900 0.037 0.000 1.297 103 G CA -0.932 44.197 45.100 0.048 0.000 0.886 103 G HN 0.001 nan 8.290 nan 0.000 0.493 104 Y N 0.668 121.049 120.300 0.136 0.000 2.357 104 Y HA 0.506 5.056 4.550 0.001 0.000 0.340 104 Y C 1.072 177.083 175.900 0.184 0.000 1.260 104 Y CA 1.261 59.463 58.100 0.171 0.000 1.425 104 Y CB 1.279 39.846 38.460 0.178 0.000 1.326 104 Y HN 0.920 nan 8.280 nan 0.000 0.580 105 A N 2.285 125.367 122.820 0.436 0.000 2.593 105 A HA 0.882 5.202 4.320 0.001 0.000 0.290 105 A C -1.654 176.259 177.584 0.547 0.000 1.126 105 A CA -0.630 51.643 52.037 0.395 0.000 0.695 105 A CB 1.303 20.468 19.000 0.276 0.000 1.290 105 A HN 0.745 nan 8.150 nan 0.000 0.414 106 F N -1.575 118.502 119.950 0.212 0.000 2.693 106 F HA 0.772 5.299 4.527 0.001 0.000 0.309 106 F C -0.865 175.018 175.800 0.139 0.000 1.129 106 F CA -0.783 57.310 58.000 0.156 0.000 0.948 106 F CB 1.089 40.107 39.000 0.030 0.000 1.315 106 F HN 0.546 nan 8.300 nan 0.000 0.447 107 E N 2.046 122.378 120.200 0.220 0.000 2.202 107 E HA 0.732 5.083 4.350 0.001 0.000 0.272 107 E C -1.424 175.285 176.600 0.181 0.000 0.951 107 E CA -1.039 55.412 56.400 0.086 0.000 0.813 107 E CB 3.091 32.863 29.700 0.120 0.000 1.151 107 E HN 0.704 nan 8.360 nan 0.000 0.398 108 I N 2.222 122.813 120.570 0.035 0.000 2.680 108 I HA 0.279 4.449 4.170 0.001 0.000 0.291 108 I C -1.559 174.551 176.117 -0.012 0.000 1.244 108 I CA -0.702 60.687 61.300 0.149 0.000 1.042 108 I CB 0.991 39.218 38.000 0.378 0.000 1.277 108 I HN 0.411 nan 8.210 nan 0.000 0.423 109 F N 5.400 125.394 119.950 0.072 0.000 2.412 109 F HA 0.356 4.883 4.527 0.001 0.000 0.348 109 F C 1.110 176.650 175.800 -0.434 0.000 1.102 109 F CA 0.120 58.052 58.000 -0.112 0.000 1.196 109 F CB 1.371 40.279 39.000 -0.152 0.000 1.144 109 F HN 0.485 nan 8.300 nan 0.000 0.541 110 S N 3.553 118.946 115.700 -0.512 0.000 2.624 110 S HA 0.288 4.758 4.470 0.001 0.000 0.263 110 S C -1.863 172.342 174.600 -0.660 0.000 1.287 110 S CA -1.076 56.323 58.200 -1.335 0.000 0.990 110 S CB 1.132 63.906 63.200 -0.710 0.000 0.950 110 S HN 0.388 nan 8.310 nan 0.000 0.561 111 P HA 0.000 nan 4.420 nan 0.000 0.221 111 P C 0.442 177.583 177.300 -0.266 0.000 1.145 111 P CA 0.953 63.847 63.100 -0.343 0.000 0.795 111 P CB -0.002 31.529 31.700 -0.282 0.000 0.775 112 E N -0.556 119.513 120.200 -0.218 0.000 2.419 112 E HA 0.022 4.373 4.350 0.001 0.000 0.190 112 E C -0.009 176.562 176.600 -0.048 0.000 1.040 112 E CA -0.043 56.278 56.400 -0.131 0.000 0.900 112 E CB -0.843 28.820 29.700 -0.062 0.000 1.054 112 E HN 0.228 nan 8.360 nan 0.000 0.462 113 D N 1.409 121.762 120.400 -0.079 0.000 2.945 113 D HA -0.144 4.496 4.640 0.001 0.000 0.225 113 D C -0.784 175.652 176.300 0.226 0.000 1.158 113 D CA 0.805 54.802 54.000 -0.006 0.000 0.805 113 D CB -0.772 39.918 40.800 -0.184 0.000 1.098 113 D HN 0.269 nan 8.370 nan 0.000 0.426 114 D N 0.840 121.337 120.400 0.161 0.000 2.343 114 D HA 0.200 4.841 4.640 0.001 0.000 0.255 114 D C 0.620 177.007 176.300 0.145 0.000 1.187 114 D CA -0.356 53.746 54.000 0.170 0.000 0.875 114 D CB 1.091 41.978 40.800 0.146 0.000 1.136 114 D HN 0.091 nan 8.370 nan 0.000 0.469 115 L N 4.801 126.056 121.223 0.054 0.000 2.369 115 L HA 0.165 4.505 4.340 0.001 0.000 0.279 115 L C -0.756 176.044 176.870 -0.117 0.000 1.108 115 L CA -0.087 54.593 54.840 -0.267 0.000 0.852 115 L CB 0.221 42.072 42.059 -0.347 0.000 1.169 115 L HN 0.189 nan 8.230 nan 0.000 0.452 116 I N 6.322 126.830 120.570 -0.104 0.000 2.378 116 I HA 0.268 4.438 4.170 0.001 0.000 0.291 116 I C -0.356 175.676 176.117 -0.142 0.000 0.992 116 I CA -0.858 60.407 61.300 -0.059 0.000 1.154 116 I CB 1.305 39.313 38.000 0.013 0.000 1.315 116 I HN 0.466 nan 8.210 nan 0.000 0.448 117 L N 8.087 129.236 121.223 -0.124 0.000 2.264 117 L HA 0.543 4.883 4.340 0.001 0.000 0.289 117 L C -0.744 176.000 176.870 -0.209 0.000 1.044 117 L CA 0.076 54.836 54.840 -0.133 0.000 0.807 117 L CB 0.721 42.755 42.059 -0.042 0.000 1.192 117 L HN 0.361 nan 8.230 nan 0.000 0.425 118 I N 5.955 126.269 120.570 -0.428 0.000 2.355 118 I HA 0.474 4.645 4.170 0.001 0.000 0.288 118 I C -0.227 175.773 176.117 -0.196 0.000 0.999 118 I CA -0.124 60.917 61.300 -0.432 0.000 1.163 118 I CB 1.066 38.641 38.000 -0.709 0.000 1.316 118 I HN 0.811 nan 8.210 nan 0.000 0.454 119 H N 3.888 122.861 119.070 -0.162 0.000 2.931 119 H HA 0.939 5.495 4.556 0.001 0.000 0.331 119 H C -0.748 174.557 175.328 -0.039 0.000 1.273 119 H CA -1.170 54.834 56.048 -0.073 0.000 1.171 119 H CB 1.754 31.463 29.762 -0.087 0.000 1.898 119 H HN 0.382 nan 8.280 nan 0.000 0.562 120 A N 0.407 123.226 122.820 -0.002 0.000 2.568 120 A HA 0.243 4.563 4.320 0.001 0.000 0.287 120 A C -0.556 177.084 177.584 0.093 0.000 0.967 120 A CA -0.535 51.487 52.037 -0.024 0.000 1.004 120 A CB -0.017 18.995 19.000 0.021 0.000 1.233 120 A HN 0.549 nan 8.150 nan 0.000 0.513 121 E N 0.369 120.763 120.200 0.324 0.000 2.248 121 E HA 0.213 4.564 4.350 0.001 0.000 0.272 121 E C -0.313 176.395 176.600 0.179 0.000 1.008 121 E CA -0.631 55.898 56.400 0.215 0.000 0.856 121 E CB 0.983 30.755 29.700 0.119 0.000 1.120 121 E HN 0.224 nan 8.360 nan 0.000 0.397 122 D N 0.388 120.836 120.400 0.081 0.000 2.117 122 D HA -0.100 4.541 4.640 0.001 0.000 0.198 122 D C -0.076 176.247 176.300 0.038 0.000 0.982 122 D CA 1.396 55.429 54.000 0.054 0.000 0.828 122 D CB 0.407 41.223 40.800 0.027 0.000 0.967 122 D HN 0.272 nan 8.370 nan 0.000 0.464 123 D N -0.332 120.067 120.400 -0.001 0.000 2.629 123 D HA 0.130 4.770 4.640 0.001 0.000 0.250 123 D C 1.140 177.358 176.300 -0.137 0.000 1.126 123 D CA -0.577 53.392 54.000 -0.051 0.000 0.852 123 D CB 1.907 42.680 40.800 -0.045 0.000 1.335 123 D HN -0.042 nan 8.370 nan 0.000 0.518 124 I N 1.085 121.507 120.570 -0.247 0.000 3.083 124 I HA 0.065 4.236 4.170 0.001 0.000 0.273 124 I C 1.468 177.419 176.117 -0.276 0.000 1.297 124 I CA 0.718 61.770 61.300 -0.414 0.000 1.452 124 I CB -0.005 37.641 38.000 -0.590 0.000 1.078 124 I HN 0.243 nan 8.210 nan 0.000 0.484 125 A N 1.197 123.915 122.820 -0.169 0.000 2.238 125 A HA 0.031 4.352 4.320 0.001 0.000 0.208 125 A C 2.348 179.875 177.584 -0.096 0.000 1.177 125 A CA 0.854 52.819 52.037 -0.119 0.000 0.804 125 A CB -0.702 18.252 19.000 -0.077 0.000 0.823 125 A HN 0.639 nan 8.150 nan 0.000 0.482 126 S N -0.597 115.039 115.700 -0.105 0.000 2.501 126 S HA 0.208 4.679 4.470 0.001 0.000 0.220 126 S C 0.539 175.091 174.600 -0.081 0.000 0.997 126 S CA -0.237 57.918 58.200 -0.075 0.000 0.919 126 S CB -0.538 62.628 63.200 -0.056 0.000 0.778 126 S HN 0.376 nan 8.310 nan 0.000 0.523 127 L N 2.574 123.711 121.223 -0.144 0.000 2.418 127 L HA 0.382 4.723 4.340 0.001 0.000 0.274 127 L C -0.093 176.774 176.870 -0.005 0.000 1.135 127 L CA -0.463 54.291 54.840 -0.143 0.000 0.870 127 L CB 1.113 42.910 42.059 -0.437 0.000 1.154 127 L HN 0.122 nan 8.230 nan 0.000 0.462 128 V N 4.921 124.898 119.914 0.105 0.000 2.435 128 V HA 0.237 4.358 4.120 0.001 0.000 0.290 128 V C 0.143 176.401 176.094 0.273 0.000 1.030 128 V CA -0.525 61.867 62.300 0.152 0.000 0.881 128 V CB 1.842 33.703 31.823 0.063 0.000 0.983 128 V HN 0.852 nan 8.190 nan 0.000 0.445 129 E N 4.802 125.156 120.200 0.258 0.000 2.360 129 E HA 0.421 4.772 4.350 0.001 0.000 0.269 129 E C -0.623 175.986 176.600 0.015 0.000 1.022 129 E CA -0.416 56.009 56.400 0.042 0.000 0.887 129 E CB 1.469 31.116 29.700 -0.087 0.000 0.990 129 E HN 0.734 nan 8.360 nan 0.000 0.426 130 V N 1.880 121.788 119.914 -0.009 0.000 2.581 130 V HA 0.648 4.768 4.120 0.001 0.000 0.303 130 V C 0.712 176.808 176.094 0.003 0.000 1.041 130 V CA 0.030 62.349 62.300 0.031 0.000 0.907 130 V CB 1.572 33.459 31.823 0.106 0.000 0.994 130 V HN 0.762 nan 8.190 nan 0.000 0.442 131 G N 1.952 110.758 108.800 0.010 0.000 2.719 131 G HA2 0.154 4.115 3.960 0.001 0.000 0.211 131 G HA3 0.154 4.115 3.960 0.001 0.000 0.211 131 G C 0.414 175.317 174.900 0.005 0.000 1.140 131 G CA 0.092 45.190 45.100 -0.003 0.000 0.790 131 G HN 0.778 nan 8.290 nan 0.000 0.529 132 E N 0.644 120.857 120.200 0.022 0.000 2.214 132 E HA 0.422 4.772 4.350 0.001 0.000 0.274 132 E C -0.640 175.974 176.600 0.024 0.000 0.977 132 E CA -0.697 55.711 56.400 0.013 0.000 0.827 132 E CB 0.796 30.501 29.700 0.008 0.000 1.130 132 E HN 0.202 nan 8.360 nan 0.000 0.394 133 K N 3.589 123.983 120.400 -0.010 0.000 2.404 133 K HA 0.448 4.769 4.320 0.001 0.000 0.257 133 K C -2.516 174.016 176.600 -0.114 0.000 1.026 133 K CA -1.636 54.638 56.287 -0.021 0.000 0.951 133 K CB 1.041 33.530 32.500 -0.017 0.000 1.203 133 K HN 0.158 nan 8.250 nan 0.000 0.446 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C -0.818 176.083 177.300 -0.665 0.000 1.260 134 P CA -0.546 62.242 63.100 -0.520 0.000 0.793 134 P CB 0.577 31.762 31.700 -0.857 0.000 1.048 135 E N -0.347 119.465 120.200 -0.646 0.000 2.179 135 E HA 0.457 4.807 4.350 0.001 0.000 0.275 135 E C -0.932 175.285 176.600 -0.637 0.000 0.945 135 E CA -0.370 55.745 56.400 -0.475 0.000 0.792 135 E CB 0.793 30.359 29.700 -0.224 0.000 1.125 135 E HN 0.269 nan 8.360 nan 0.000 0.397 136 F N 1.257 121.123 119.950 -0.141 0.000 2.523 136 F HA 0.177 4.704 4.527 0.001 0.000 0.329 136 F C 1.052 176.797 175.800 -0.092 0.000 1.061 136 F CA -1.051 56.868 58.000 -0.135 0.000 0.967 136 F CB 0.989 39.883 39.000 -0.178 0.000 1.218 136 F HN 0.377 nan 8.300 nan 0.000 0.480 143 I N 1.769 122.330 120.570 -0.015 0.000 3.684 143 I HA 0.091 4.261 4.170 0.001 0.000 0.304 143 I C 1.047 177.158 176.117 -0.011 0.000 1.278 143 I CA 0.150 61.436 61.300 -0.023 0.000 1.272 143 I CB 0.027 38.002 38.000 -0.042 0.000 1.029 143 I HN 0.663 nan 8.210 nan 0.000 0.458 144 S N 2.440 118.142 115.700 0.004 0.000 2.571 144 S HA 0.123 4.593 4.470 0.001 0.000 0.297 144 S C 0.328 174.954 174.600 0.043 0.000 1.234 144 S CA -0.131 58.083 58.200 0.024 0.000 1.120 144 S CB -0.195 63.020 63.200 0.025 0.000 0.923 144 S HN 0.168 nan 8.310 nan 0.000 0.504 145 L N 4.354 125.622 121.223 0.074 0.000 2.477 145 L HA 0.093 4.433 4.340 0.001 0.000 0.272 145 L C 1.645 178.612 176.870 0.162 0.000 1.157 145 L CA -0.371 54.550 54.840 0.135 0.000 0.889 145 L CB 0.551 42.726 42.059 0.194 0.000 1.158 145 L HN 0.766 nan 8.230 nan 0.000 0.473 146 S N 2.537 118.294 115.700 0.095 0.000 2.421 146 S HA 0.025 4.496 4.470 0.001 0.000 0.224 146 S C 0.662 175.258 174.600 -0.007 0.000 1.035 146 S CA 0.186 58.408 58.200 0.037 0.000 0.953 146 S CB 0.285 63.496 63.200 0.019 0.000 0.810 146 S HN 0.622 nan 8.310 nan 0.000 0.497 147 K N 0.445 120.853 120.400 0.014 0.000 2.565 147 K HA 0.549 4.869 4.320 0.001 0.000 0.249 147 K C -1.631 174.988 176.600 0.032 0.000 0.958 147 K CA -0.817 55.433 56.287 -0.062 0.000 0.806 147 K CB 1.502 33.973 32.500 -0.048 0.000 1.194 147 K HN 0.404 nan 8.250 nan 0.000 0.434 148 F N 0.008 119.921 119.950 -0.060 0.000 2.664 148 F HA 0.654 5.181 4.527 0.001 0.000 0.317 148 F C -1.106 174.649 175.800 -0.075 0.000 1.108 148 F CA -1.001 56.951 58.000 -0.080 0.000 0.957 148 F CB 1.399 40.345 39.000 -0.091 0.000 1.365 148 F HN 0.131 nan 8.300 nan 0.000 0.475 149 E N 2.078 122.394 120.200 0.193 0.000 2.248 149 E HA 0.454 4.804 4.350 0.001 0.000 0.267 149 E C -1.033 175.654 176.600 0.144 0.000 0.877 149 E CA -0.568 55.890 56.400 0.096 0.000 0.759 149 E CB 2.973 32.686 29.700 0.021 0.000 1.182 149 E HN 0.504 nan 8.360 nan 0.000 0.418 150 I N 1.995 122.632 120.570 0.111 0.000 2.392 150 I HA 0.309 4.479 4.170 0.001 0.000 0.295 150 I C 0.665 176.792 176.117 0.017 0.000 0.985 150 I CA -0.245 61.097 61.300 0.071 0.000 1.221 150 I CB 1.178 39.218 38.000 0.065 0.000 1.366 150 I HN 0.523 nan 8.210 nan 0.000 0.467 154 L N 2.383 123.478 121.223 -0.215 0.000 2.325 154 L HA 0.536 4.876 4.340 0.001 0.000 0.278 154 L C -0.246 176.650 176.870 0.042 0.000 1.023 154 L CA -0.890 53.897 54.840 -0.089 0.000 0.811 154 L CB 1.139 43.166 42.059 -0.052 0.000 1.249 154 L HN 0.512 nan 8.230 nan 0.000 0.431 155 H N 2.568 121.736 119.070 0.163 0.000 2.620 155 H HA 0.471 5.027 4.556 0.001 0.000 0.313 155 H C -0.852 174.593 175.328 0.195 0.000 1.075 155 H CA -0.368 55.779 56.048 0.164 0.000 1.397 155 H CB 1.544 31.374 29.762 0.115 0.000 1.446 155 H HN 0.239 nan 8.280 nan 0.000 0.493 156 L N 6.700 128.111 121.223 0.313 0.000 2.406 156 L HA 0.413 4.753 4.340 0.001 0.000 0.272 156 L C -2.593 174.336 176.870 0.098 0.000 0.980 156 L CA -2.216 52.731 54.840 0.179 0.000 0.831 156 L CB 1.597 43.710 42.059 0.091 0.000 1.253 156 L HN 0.446 nan 8.230 nan 0.000 0.406 157 P HA 0.142 nan 4.420 nan 0.000 0.269 157 P C 0.560 177.864 177.300 0.006 0.000 1.215 157 P CA -0.122 62.997 63.100 0.033 0.000 0.780 157 P CB 0.310 32.024 31.700 0.023 0.000 0.898 158 T N -2.549 112.009 114.554 0.007 0.000 3.007 158 T HA -0.152 4.198 4.350 0.001 0.000 0.270 158 T C 0.858 175.545 174.700 -0.021 0.000 1.107 158 T CA 1.229 63.326 62.100 -0.005 0.000 1.118 158 T CB -0.711 68.160 68.868 0.005 0.000 0.889 158 T HN 0.483 nan 8.240 nan 0.000 0.506 159 D N 1.352 121.740 120.400 -0.019 0.000 2.368 159 D HA 0.146 4.787 4.640 0.001 0.000 0.218 159 D C 0.597 176.874 176.300 -0.039 0.000 1.112 159 D CA -0.617 53.368 54.000 -0.025 0.000 0.834 159 D CB -0.404 40.388 40.800 -0.014 0.000 0.953 159 D HN 0.750 nan 8.370 nan 0.000 0.505 160 I N -2.519 118.019 120.570 -0.053 0.000 2.582 160 I HA 0.519 4.689 4.170 0.001 0.000 0.292 160 I C -1.098 174.940 176.117 -0.132 0.000 1.066 160 I CA -0.800 60.453 61.300 -0.079 0.000 1.053 160 I CB 2.571 40.541 38.000 -0.050 0.000 1.241 160 I HN -0.377 nan 8.210 nan 0.000 0.421 161 E N 3.921 124.017 120.200 -0.175 0.000 2.242 161 E HA 0.303 4.654 4.350 0.001 0.000 0.275 161 E C -0.663 175.765 176.600 -0.286 0.000 1.002 161 E CA -0.510 55.747 56.400 -0.239 0.000 0.841 161 E CB 2.002 31.569 29.700 -0.222 0.000 1.109 161 E HN 0.677 nan 8.360 nan 0.000 0.394 162 S N 0.958 116.459 115.700 -0.332 0.000 2.592 162 S HA 0.142 4.613 4.470 0.001 0.000 0.271 162 S C 0.730 175.228 174.600 -0.171 0.000 1.326 162 S CA -0.474 57.603 58.200 -0.206 0.000 1.024 162 S CB 0.193 63.240 63.200 -0.255 0.000 0.921 162 S HN 0.391 nan 8.310 nan 0.000 0.527 163 F N 1.979 121.975 119.950 0.076 0.000 2.451 163 F HA 0.175 4.702 4.527 0.001 0.000 0.299 163 F C 0.892 176.708 175.800 0.027 0.000 1.101 163 F CA 0.498 58.512 58.000 0.024 0.000 1.436 163 F CB -0.198 38.869 39.000 0.112 0.000 1.074 163 F HN 0.347 nan 8.300 nan 0.000 0.553 164 L N 1.513 122.913 121.223 0.295 0.000 2.325 164 L HA 0.155 4.495 4.340 0.001 0.000 0.284 164 L C 0.161 177.162 176.870 0.218 0.000 1.089 164 L CA -0.460 54.551 54.840 0.285 0.000 0.836 164 L CB 0.301 42.632 42.059 0.453 0.000 1.184 164 L HN -0.105 nan 8.230 nan 0.000 0.444 165 E N 1.779 122.060 120.200 0.136 0.000 2.283 165 E HA 0.062 4.412 4.350 0.001 0.000 0.278 165 E C 0.786 177.464 176.600 0.129 0.000 1.027 165 E CA -0.114 56.343 56.400 0.095 0.000 0.843 165 E CB 1.848 31.572 29.700 0.039 0.000 1.062 165 E HN 0.474 nan 8.360 nan 0.000 0.401 166 S N 2.196 117.973 115.700 0.127 0.000 2.407 166 S HA -0.183 4.287 4.470 0.001 0.000 0.235 166 S C 1.643 176.296 174.600 0.088 0.000 1.036 166 S CA 1.894 60.169 58.200 0.125 0.000 1.013 166 S CB 0.097 63.359 63.200 0.105 0.000 0.820 166 S HN 0.516 nan 8.310 nan 0.000 0.476 167 S N 1.164 116.903 115.700 0.065 0.000 2.368 167 S HA -0.127 4.343 4.470 0.001 0.000 0.225 167 S C 1.685 176.322 174.600 0.061 0.000 1.030 167 S CA 1.297 59.527 58.200 0.050 0.000 0.999 167 S CB -0.446 62.772 63.200 0.030 0.000 0.844 167 S HN 0.652 nan 8.310 nan 0.000 0.459 168 E N 1.078 121.321 120.200 0.073 0.000 2.112 168 E HA 0.034 4.384 4.350 0.001 0.000 0.190 168 E C 2.099 178.775 176.600 0.128 0.000 0.979 168 E CA 1.116 57.568 56.400 0.086 0.000 0.814 168 E CB -0.199 29.544 29.700 0.072 0.000 0.762 168 E HN 0.765 nan 8.360 nan 0.000 0.460 169 I N -3.290 117.367 120.570 0.144 0.000 3.854 169 I HA 0.321 4.491 4.170 0.001 0.000 0.312 169 I C 1.236 177.416 176.117 0.105 0.000 1.273 169 I CA 0.430 61.831 61.300 0.168 0.000 1.298 169 I CB -0.031 38.095 38.000 0.209 0.000 1.071 169 I HN 0.104 nan 8.210 nan 0.000 0.428 170 G N 2.137 110.988 108.800 0.086 0.000 2.566 170 G HA2 -0.422 3.538 3.960 0.001 0.000 0.280 170 G HA3 -0.422 3.538 3.960 0.001 0.000 0.280 170 G C 0.935 175.858 174.900 0.038 0.000 1.225 170 G CA 0.969 46.105 45.100 0.060 0.000 0.966 170 G HN 0.728 nan 8.290 nan 0.000 0.560 171 A N -1.253 121.585 122.820 0.029 0.000 1.969 171 A HA 0.224 4.544 4.320 0.001 0.000 0.218 171 A C 2.700 180.287 177.584 0.004 0.000 1.169 171 A CA 2.772 54.818 52.037 0.015 0.000 0.635 171 A CB -0.615 18.395 19.000 0.017 0.000 0.810 171 A HN 1.377 nan 8.150 nan 0.000 0.445 172 S N -1.446 114.261 115.700 0.011 0.000 2.447 172 S HA 0.123 4.593 4.470 0.001 0.000 0.233 172 S C 0.426 175.003 174.600 -0.039 0.000 1.006 172 S CA 0.630 58.828 58.200 -0.003 0.000 0.957 172 S CB -0.208 63.000 63.200 0.013 0.000 0.773 172 S HN 0.444 nan 8.310 nan 0.000 0.507 173 L N 1.639 122.830 121.223 -0.053 0.000 2.476 173 L HA 0.407 4.747 4.340 0.001 0.000 0.269 173 L C -1.828 174.928 176.870 -0.190 0.000 0.965 173 L CA -0.367 54.384 54.840 -0.148 0.000 0.845 173 L CB 1.808 43.773 42.059 -0.156 0.000 1.259 173 L HN -0.054 nan 8.230 nan 0.000 0.403 174 D N 4.003 124.268 120.400 -0.224 0.000 2.505 174 D HA 0.353 4.993 4.640 0.001 0.000 0.249 174 D C -1.110 175.067 176.300 -0.206 0.000 1.082 174 D CA -0.240 53.672 54.000 -0.146 0.000 0.839 174 D CB 2.256 43.019 40.800 -0.061 0.000 1.317 174 D HN 0.117 nan 8.370 nan 0.000 0.497 175 F N 1.683 121.649 119.950 0.028 0.000 2.408 175 F HA 0.410 4.937 4.527 0.001 0.000 0.344 175 F C 0.681 176.500 175.800 0.030 0.000 1.112 175 F CA -0.491 57.529 58.000 0.033 0.000 1.096 175 F CB 1.068 40.098 39.000 0.050 0.000 1.129 175 F HN 0.101 nan 8.300 nan 0.000 0.486 176 I N 5.784 126.499 120.570 0.242 0.000 2.382 176 I HA 0.278 4.449 4.170 0.001 0.000 0.285 176 I C -2.365 173.893 176.117 0.235 0.000 1.007 176 I CA -2.285 59.123 61.300 0.181 0.000 1.142 176 I CB 1.554 39.613 38.000 0.099 0.000 1.289 176 I HN 0.286 nan 8.210 nan 0.000 0.453 177 P HA 0.182 nan 4.420 nan 0.000 0.264 177 P C -0.740 176.649 177.300 0.148 0.000 1.193 177 P CA 0.097 63.279 63.100 0.137 0.000 0.763 177 P CB 0.780 32.532 31.700 0.086 0.000 0.810 178 A N 2.041 124.930 122.820 0.115 0.000 2.605 178 A HA 0.502 4.822 4.320 0.001 0.000 0.294 178 A C -1.378 176.213 177.584 0.012 0.000 1.062 178 A CA -0.585 51.480 52.037 0.047 0.000 0.682 178 A CB 1.537 20.518 19.000 -0.032 0.000 1.278 178 A HN 0.437 nan 8.150 nan 0.000 0.410 179 Q N 0.807 120.596 119.800 -0.018 0.000 2.230 179 Q HA 0.655 4.996 4.340 0.001 0.000 0.253 179 Q C -0.343 175.635 176.000 -0.036 0.000 0.919 179 Q CA 0.178 55.972 55.803 -0.015 0.000 0.908 179 Q CB 1.785 30.518 28.738 -0.007 0.000 1.245 179 Q HN 1.777 nan 8.270 nan 0.000 0.437 180 G N 2.229 111.019 108.800 -0.017 0.000 2.503 180 G HA2 0.094 4.054 3.960 0.001 0.000 0.305 180 G HA3 0.094 4.054 3.960 0.001 0.000 0.305 180 G C 0.112 175.013 174.900 0.002 0.000 1.575 180 G CA -0.093 44.997 45.100 -0.017 0.000 0.890 180 G HN 0.664 nan 8.290 nan 0.000 0.612 181 Q N 0.728 120.529 119.800 0.002 0.000 2.061 181 Q HA -0.108 4.233 4.340 0.001 0.000 0.204 181 Q C 0.685 176.693 176.000 0.013 0.000 0.984 181 Q CA 1.762 57.569 55.803 0.006 0.000 0.846 181 Q CB 0.043 28.782 28.738 0.002 0.000 0.902 181 Q HN 0.363 nan 8.270 nan 0.000 0.421 182 D N 0.282 120.692 120.400 0.016 0.000 2.319 182 D HA 0.125 4.766 4.640 0.001 0.000 0.230 182 D C 1.313 177.640 176.300 0.045 0.000 1.094 182 D CA 0.215 54.230 54.000 0.024 0.000 0.856 182 D CB 0.263 41.077 40.800 0.023 0.000 0.915 182 D HN 0.293 nan 8.370 nan 0.000 0.517 183 L N 0.083 121.335 121.223 0.049 0.000 2.418 183 L HA 0.001 4.342 4.340 0.001 0.000 0.218 183 L C 1.723 178.643 176.870 0.083 0.000 1.125 183 L CA 1.012 55.898 54.840 0.077 0.000 0.835 183 L CB 0.075 42.180 42.059 0.076 0.000 0.953 183 L HN 0.072 nan 8.230 nan 0.000 0.454 184 T N -4.627 109.965 114.554 0.063 0.000 3.231 184 T HA 0.192 4.542 4.350 0.001 0.000 0.292 184 T C 0.269 175.003 174.700 0.056 0.000 1.001 184 T CA -0.247 61.894 62.100 0.067 0.000 0.920 184 T CB -0.044 68.859 68.868 0.057 0.000 1.140 184 T HN -0.124 nan 8.240 nan 0.000 0.525 185 V N 2.412 122.352 119.914 0.044 0.000 2.901 185 V HA 0.162 4.283 4.120 0.001 0.000 0.307 185 V C 0.516 176.629 176.094 0.032 0.000 1.084 185 V CA 0.044 62.360 62.300 0.027 0.000 1.184 185 V CB 0.599 32.428 31.823 0.010 0.000 0.941 185 V HN 0.590 nan 8.190 nan 0.000 0.493 186 D N 3.691 124.104 120.400 0.020 0.000 2.472 186 D HA -0.053 4.587 4.640 0.001 0.000 0.237 186 D C 1.112 177.417 176.300 0.009 0.000 1.141 186 D CA 0.308 54.321 54.000 0.021 0.000 0.875 186 D CB 0.659 41.464 40.800 0.009 0.000 1.192 186 D HN 0.768 nan 8.370 nan 0.000 0.450 187 N N 0.578 119.291 118.700 0.021 0.000 2.515 187 N HA -0.145 4.596 4.740 0.001 0.000 0.185 187 N C 1.103 176.599 175.510 -0.022 0.000 1.109 187 N CA 1.144 54.203 53.050 0.016 0.000 0.903 187 N CB -0.584 37.930 38.487 0.045 0.000 0.969 187 N HN 0.382 nan 8.380 nan 0.000 0.450 188 T N -3.408 111.123 114.554 -0.038 0.000 3.085 188 T HA 0.095 4.446 4.350 0.001 0.000 0.263 188 T C 1.649 176.270 174.700 -0.131 0.000 1.127 188 T CA 0.407 62.462 62.100 -0.075 0.000 1.103 188 T CB -0.406 68.427 68.868 -0.059 0.000 0.921 188 T HN 0.000 nan 8.240 nan 0.000 0.510 189 V N 2.041 121.883 119.914 -0.120 0.000 2.379 189 V HA 0.103 4.223 4.120 0.001 0.000 0.243 189 V C 1.774 177.714 176.094 -0.257 0.000 1.035 189 V CA 1.430 63.636 62.300 -0.157 0.000 1.035 189 V CB -0.693 31.073 31.823 -0.095 0.000 0.673 189 V HN 0.806 nan 8.190 nan 0.000 0.457 190 T N -3.557 110.867 114.554 -0.217 0.000 2.950 190 T HA 0.365 4.715 4.350 0.001 0.000 0.288 190 T C -0.864 173.686 174.700 -0.249 0.000 1.035 190 T CA -0.689 61.269 62.100 -0.237 0.000 1.028 190 T CB 1.517 70.347 68.868 -0.064 0.000 1.109 190 T HN 0.222 nan 8.240 nan 0.000 0.514 191 W N 2.255 123.557 121.300 0.004 0.000 2.433 191 W HA 0.504 5.165 4.660 0.001 0.000 0.331 191 W C -0.088 176.442 176.519 0.018 0.000 1.110 191 W CA 0.009 57.357 57.345 0.005 0.000 1.450 191 W CB 0.127 29.585 29.460 -0.003 0.000 1.348 191 W HN 0.838 nan 8.180 nan 0.000 0.415 192 D N 1.025 121.548 120.400 0.204 0.000 2.946 192 D HA 0.173 4.814 4.640 0.001 0.000 0.337 192 D C -1.382 174.989 176.300 0.119 0.000 1.332 192 D CA -0.789 53.300 54.000 0.149 0.000 0.935 192 D CB 1.422 42.291 40.800 0.116 0.000 1.440 192 D HN 0.074 nan 8.370 nan 0.000 0.540 193 L N 1.760 123.043 121.223 0.101 0.000 2.477 193 L HA 0.342 4.683 4.340 0.001 0.000 0.272 193 L C 0.119 177.036 176.870 0.079 0.000 1.157 193 L CA 0.615 55.501 54.840 0.078 0.000 0.889 193 L CB -0.076 42.028 42.059 0.075 0.000 1.158 193 L HN 0.422 nan 8.230 nan 0.000 0.473 197 K N 2.828 122.890 120.400 -0.563 0.000 2.235 197 K HA 0.676 4.996 4.320 0.001 0.000 0.266 197 K C -1.590 174.672 176.600 -0.563 0.000 0.980 197 K CA -0.417 55.630 56.287 -0.401 0.000 0.849 197 K CB 0.933 33.218 32.500 -0.358 0.000 1.098 197 K HN 0.345 nan 8.250 nan 0.000 0.445 198 F N 5.431 125.303 119.950 -0.129 0.000 2.375 198 F HA 0.341 4.869 4.527 0.001 0.000 0.361 198 F C -0.134 175.698 175.800 0.053 0.000 1.117 198 F CA -0.887 57.056 58.000 -0.094 0.000 1.037 198 F CB 1.037 39.878 39.000 -0.264 0.000 1.192 198 F HN 0.168 nan 8.300 nan 0.000 0.452 199 L N 5.283 126.610 121.223 0.174 0.000 2.276 199 L HA 0.668 5.009 4.340 0.001 0.000 0.286 199 L C -0.169 176.813 176.870 0.186 0.000 1.061 199 L CA -0.944 53.995 54.840 0.165 0.000 0.807 199 L CB 0.982 43.092 42.059 0.084 0.000 1.177 199 L HN 0.450 nan 8.230 nan 0.000 0.429 200 V N -0.062 119.968 119.914 0.194 0.000 3.001 200 V HA 0.445 4.565 4.120 0.001 0.000 0.314 200 V C 0.666 176.829 176.094 0.115 0.000 1.099 200 V CA -0.851 61.554 62.300 0.175 0.000 0.989 200 V CB 1.795 33.752 31.823 0.222 0.000 1.040 200 V HN 0.782 nan 8.190 nan 0.000 0.434 201 N N 1.100 119.851 118.700 0.086 0.000 2.166 201 N HA -0.129 4.611 4.740 0.001 0.000 0.186 201 N C 0.325 175.865 175.510 0.050 0.000 1.019 201 N CA 1.681 54.766 53.050 0.058 0.000 0.856 201 N CB 0.115 38.628 38.487 0.043 0.000 0.993 201 N HN 1.014 nan 8.380 nan 0.000 0.426 202 E N -0.847 119.382 120.200 0.048 0.000 2.343 202 E HA 0.266 4.617 4.350 0.001 0.000 0.288 202 E C -1.877 174.740 176.600 0.029 0.000 0.907 202 E CA -0.719 55.701 56.400 0.033 0.000 0.792 202 E CB 1.046 30.755 29.700 0.013 0.000 1.275 202 E HN 0.098 nan 8.360 nan 0.000 0.402 203 L N 4.005 125.249 121.223 0.036 0.000 2.319 203 L HA 0.411 4.751 4.340 0.001 0.000 0.280 203 L C -0.919 175.935 176.870 -0.028 0.000 1.099 203 L CA 0.487 55.342 54.840 0.025 0.000 0.828 203 L CB 1.098 43.194 42.059 0.063 0.000 1.150 203 L HN 0.571 nan 8.230 nan 0.000 0.442 204 D N 4.345 124.696 120.400 -0.082 0.000 2.446 204 D HA 0.256 4.896 4.640 0.001 0.000 0.251 204 D C 1.114 177.302 176.300 -0.188 0.000 1.137 204 D CA -0.431 53.500 54.000 -0.116 0.000 0.890 204 D CB 0.645 41.375 40.800 -0.116 0.000 1.071 204 D HN 0.435 nan 8.370 nan 0.000 0.528 205 I N 2.464 122.946 120.570 -0.147 0.000 2.226 205 I HA -0.195 3.976 4.170 0.001 0.000 0.245 205 I C 2.253 178.241 176.117 -0.215 0.000 1.100 205 I CA 0.987 62.187 61.300 -0.166 0.000 1.374 205 I CB -1.211 36.754 38.000 -0.059 0.000 1.057 205 I HN 0.483 nan 8.210 nan 0.000 0.413 206 A N 0.508 123.234 122.820 -0.155 0.000 1.908 206 A HA -0.185 4.136 4.320 0.001 0.000 0.218 206 A C 2.590 180.056 177.584 -0.197 0.000 1.181 206 A CA 2.177 54.130 52.037 -0.140 0.000 0.627 206 A CB -0.739 18.203 19.000 -0.097 0.000 0.818 206 A HN 0.423 nan 8.150 nan 0.000 0.445 207 S N -0.374 115.190 115.700 -0.228 0.000 2.383 207 S HA -0.032 4.439 4.470 0.001 0.000 0.227 207 S C 1.753 176.113 174.600 -0.400 0.000 1.026 207 S CA 1.318 59.360 58.200 -0.265 0.000 0.981 207 S CB -0.349 62.710 63.200 -0.234 0.000 0.818 207 S HN 0.507 nan 8.310 nan 0.000 0.472 208 L N 0.687 121.555 121.223 -0.591 0.000 2.179 208 L HA 0.045 4.386 4.340 0.001 0.000 0.208 208 L C 2.644 178.996 176.870 -0.864 0.000 1.096 208 L CA 0.754 55.030 54.840 -0.940 0.000 0.779 208 L CB -0.319 40.744 42.059 -1.660 0.000 0.922 208 L HN 0.181 nan 8.230 nan 0.000 0.443 209 R N -0.284 119.830 120.500 -0.644 0.000 2.091 209 R HA -0.170 4.171 4.340 0.001 0.000 0.238 209 R C 2.319 178.468 176.300 -0.252 0.000 1.136 209 R CA 1.199 57.030 56.100 -0.448 0.000 0.959 209 R CB -0.251 29.933 30.300 -0.194 0.000 0.856 209 R HN 0.433 nan 8.270 nan 0.000 0.437 210 Q N 0.532 120.197 119.800 -0.225 0.000 2.135 210 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 210 Q C 2.000 177.883 176.000 -0.195 0.000 0.981 210 Q CA 1.315 57.023 55.803 -0.158 0.000 0.856 210 Q CB -0.130 28.516 28.738 -0.153 0.000 0.902 210 Q HN 0.308 nan 8.270 nan 0.000 0.425 211 K N -0.350 119.852 120.400 -0.331 0.000 2.097 211 K HA -0.088 4.233 4.320 0.001 0.000 0.205 211 K C 0.954 177.182 176.600 -0.620 0.000 1.050 211 K CA 0.957 56.952 56.287 -0.488 0.000 0.938 211 K CB 0.134 32.212 32.500 -0.703 0.000 0.718 211 K HN 0.038 nan 8.250 nan 0.000 0.442 212 F N 0.893 120.653 119.950 -0.316 0.000 2.654 212 F HA 0.155 4.682 4.527 0.001 0.000 0.303 212 F C 1.672 177.484 175.800 0.020 0.000 1.099 212 F CA -0.327 57.476 58.000 -0.329 0.000 1.270 212 F CB 0.426 39.288 39.000 -0.230 0.000 1.024 212 F HN 0.113 nan 8.300 nan 0.000 0.548 213 E N 0.977 121.281 120.200 0.174 0.000 2.147 213 E HA -0.257 4.093 4.350 0.001 0.000 0.199 213 E C 1.702 178.458 176.600 0.259 0.000 1.005 213 E CA 1.908 58.476 56.400 0.279 0.000 0.810 213 E CB -0.098 29.685 29.700 0.139 0.000 0.736 213 E HN 0.386 nan 8.360 nan 0.000 0.460 214 S N -0.677 115.164 115.700 0.235 0.000 2.701 214 S HA 0.090 4.560 4.470 0.001 0.000 0.220 214 S C 0.691 175.474 174.600 0.304 0.000 0.954 214 S CA 0.204 58.554 58.200 0.250 0.000 0.936 214 S CB 0.190 63.551 63.200 0.268 0.000 0.777 214 S HN 0.187 nan 8.310 nan 0.000 0.518 215 T N 0.761 115.501 114.554 0.310 0.000 2.804 215 T HA 0.352 4.702 4.350 0.001 0.000 0.290 215 T C -1.536 173.296 174.700 0.220 0.000 1.099 215 T CA -0.741 61.541 62.100 0.303 0.000 1.011 215 T CB 1.639 70.716 68.868 0.348 0.000 1.291 215 T HN 0.297 nan 8.240 nan 0.000 0.523 216 E N 0.878 121.176 120.200 0.162 0.000 2.360 216 E HA 0.427 4.778 4.350 0.001 0.000 0.269 216 E C -1.342 175.327 176.600 0.114 0.000 1.022 216 E CA 0.025 56.468 56.400 0.071 0.000 0.887 216 E CB 0.500 30.237 29.700 0.062 0.000 0.990 216 E HN 0.500 nan 8.360 nan 0.000 0.426 217 Y N 0.897 121.177 120.300 -0.034 0.000 2.558 217 Y HA 0.546 5.097 4.550 0.001 0.000 0.333 217 Y C -2.042 173.754 175.900 -0.174 0.000 1.125 217 Y CA -1.605 56.381 58.100 -0.189 0.000 1.039 217 Y CB 0.792 39.087 38.460 -0.274 0.000 1.331 217 Y HN 0.410 nan 8.280 nan 0.000 0.456 218 F N 4.345 124.158 119.950 -0.228 0.000 2.529 218 F HA 0.830 5.358 4.527 0.001 0.000 0.320 218 F C -1.706 173.861 175.800 -0.389 0.000 1.118 218 F CA -1.402 56.462 58.000 -0.227 0.000 0.915 218 F CB 1.226 40.154 39.000 -0.120 0.000 1.161 218 F HN 0.528 nan 8.300 nan 0.000 0.445 219 I N 8.138 128.097 120.570 -1.018 0.000 2.418 219 I HA 0.388 4.558 4.170 0.001 0.000 0.287 219 I C -2.188 173.171 176.117 -1.263 0.000 1.008 219 I CA -1.955 58.784 61.300 -0.935 0.000 1.104 219 I CB 1.876 39.614 38.000 -0.437 0.000 1.264 219 I HN 0.442 nan 8.210 nan 0.000 0.438 220 P HA 0.128 nan 4.420 nan 0.000 0.276 220 P C 0.310 177.350 177.300 -0.434 0.000 1.252 220 P CA -0.563 62.091 63.100 -0.744 0.000 0.802 220 P CB 1.371 32.710 31.700 -0.602 0.000 1.035 221 K N 1.031 121.297 120.400 -0.224 0.000 2.089 221 K HA -0.181 4.139 4.320 0.001 0.000 0.210 221 K C 1.886 178.407 176.600 -0.133 0.000 1.048 221 K CA 2.454 58.655 56.287 -0.143 0.000 0.926 221 K CB -0.517 31.946 32.500 -0.062 0.000 0.714 221 K HN 0.528 nan 8.250 nan 0.000 0.448 222 S N 0.215 115.843 115.700 -0.120 0.000 2.474 222 S HA -0.094 4.376 4.470 0.001 0.000 0.235 222 S C 0.246 174.774 174.600 -0.120 0.000 0.997 222 S CA 1.093 59.241 58.200 -0.086 0.000 0.949 222 S CB -0.297 62.879 63.200 -0.040 0.000 0.766 222 S HN 0.461 nan 8.310 nan 0.000 0.517 223 E N 0.090 120.160 120.200 -0.216 0.000 2.722 223 E HA -0.235 4.115 4.350 0.001 0.000 0.265 223 E C 0.451 176.949 176.600 -0.169 0.000 1.081 223 E CA 0.867 57.132 56.400 -0.225 0.000 0.781 223 E CB -1.488 28.130 29.700 -0.138 0.000 1.372 223 E HN 0.662 nan 8.360 nan 0.000 0.423 224 K N -0.296 120.007 120.400 -0.162 0.000 2.459 224 K HA 0.040 4.361 4.320 0.001 0.000 0.193 224 K C 0.507 177.161 176.600 0.091 0.000 1.030 224 K CA 0.911 57.202 56.287 0.006 0.000 1.026 224 K CB 0.113 32.678 32.500 0.110 0.000 0.809 224 K HN 0.269 nan 8.250 nan 0.000 0.504 225 F N -2.804 117.084 119.950 -0.103 0.000 2.711 225 F HA 0.509 5.037 4.527 0.001 0.000 0.313 225 F C -1.549 174.144 175.800 -0.179 0.000 1.141 225 F CA -1.982 55.883 58.000 -0.223 0.000 0.941 225 F CB 0.854 39.473 39.000 -0.635 0.000 1.349 225 F HN -0.248 nan 8.300 nan 0.000 0.464 226 F N 2.910 122.822 119.950 -0.064 0.000 2.539 226 F HA 0.730 5.258 4.527 0.001 0.000 0.318 226 F C -2.029 173.832 175.800 0.101 0.000 1.135 226 F CA -1.113 56.847 58.000 -0.066 0.000 0.915 226 F CB 1.758 40.700 39.000 -0.097 0.000 1.176 226 F HN 0.695 nan 8.300 nan 0.000 0.440 227 L N 6.459 127.544 121.223 -0.230 0.000 2.298 227 L HA 0.866 5.207 4.340 0.001 0.000 0.284 227 L C -0.428 176.318 176.870 -0.207 0.000 1.013 227 L CA -0.104 54.731 54.840 -0.008 0.000 0.824 227 L CB 1.125 43.303 42.059 0.199 0.000 1.221 227 L HN 0.688 nan 8.230 nan 0.000 0.418 228 G N 3.334 112.075 108.800 -0.098 0.000 2.685 228 G HA2 0.511 4.471 3.960 0.001 0.000 0.298 228 G HA3 0.511 4.471 3.960 0.001 0.000 0.298 228 G C -1.506 173.350 174.900 -0.074 0.000 1.277 228 G CA -0.734 44.208 45.100 -0.264 0.000 0.986 228 G HN 0.502 nan 8.290 nan 0.000 0.487 229 K N 0.434 120.835 120.400 0.001 0.000 2.376 229 K HA 0.269 4.589 4.320 0.001 0.000 0.257 229 K C -1.143 175.657 176.600 0.333 0.000 0.939 229 K CA -0.641 55.745 56.287 0.164 0.000 0.809 229 K CB 1.786 34.383 32.500 0.162 0.000 1.121 229 K HN 0.495 nan 8.250 nan 0.000 0.425 230 D N 1.560 122.196 120.400 0.394 0.000 2.371 230 D HA 0.092 4.732 4.640 0.001 0.000 0.242 230 D C 1.026 177.577 176.300 0.418 0.000 1.218 230 D CA 0.121 54.453 54.000 0.554 0.000 0.945 230 D CB 0.951 42.028 40.800 0.461 0.000 1.137 230 D HN 0.446 nan 8.370 nan 0.000 0.464 231 R N 0.397 121.096 120.500 0.333 0.000 2.237 231 R HA -0.090 4.250 4.340 0.001 0.000 0.219 231 R C 0.842 177.219 176.300 0.128 0.000 1.080 231 R CA 0.663 56.863 56.100 0.167 0.000 0.995 231 R CB -0.218 30.074 30.300 -0.014 0.000 0.875 231 R HN 0.407 nan 8.270 nan 0.000 0.462 232 N N 0.238 119.028 118.700 0.150 0.000 2.268 232 N HA -0.049 4.691 4.740 0.001 0.000 0.204 232 N C -0.306 175.288 175.510 0.140 0.000 1.124 232 N CA -0.035 53.095 53.050 0.132 0.000 0.838 232 N CB -0.104 38.471 38.487 0.146 0.000 0.994 232 N HN -0.036 nan 8.380 nan 0.000 0.489 233 N N -1.119 117.677 118.700 0.159 0.000 2.800 233 N HA -0.140 4.601 4.740 0.001 0.000 0.250 233 N C -1.088 174.508 175.510 0.144 0.000 1.078 233 N CA 0.559 53.695 53.050 0.143 0.000 0.804 233 N CB -1.744 36.803 38.487 0.101 0.000 1.135 233 N HN 0.204 nan 8.380 nan 0.000 0.565 234 V N 1.205 121.225 119.914 0.178 0.000 2.530 234 V HA 0.085 4.205 4.120 0.001 0.000 0.282 234 V C 1.029 177.242 176.094 0.198 0.000 1.048 234 V CA -0.236 62.169 62.300 0.175 0.000 0.997 234 V CB 1.359 33.300 31.823 0.197 0.000 0.987 234 V HN 0.069 nan 8.190 nan 0.000 0.477 235 E N 4.468 124.768 120.200 0.166 0.000 2.338 235 E HA 0.392 4.742 4.350 0.001 0.000 0.272 235 E C -0.986 175.749 176.600 0.224 0.000 1.029 235 E CA -0.238 56.272 56.400 0.183 0.000 0.872 235 E CB 0.930 30.731 29.700 0.168 0.000 1.015 235 E HN 0.477 nan 8.360 nan 0.000 0.417 236 L N 3.805 125.184 121.223 0.260 0.000 2.316 236 L HA 0.376 4.716 4.340 0.001 0.000 0.280 236 L C -0.809 176.257 176.870 0.327 0.000 1.006 236 L CA -0.764 54.284 54.840 0.346 0.000 0.836 236 L CB 0.961 43.255 42.059 0.392 0.000 1.221 236 L HN 0.467 nan 8.230 nan 0.000 0.418 237 W N 5.670 126.991 121.300 0.036 0.000 2.362 237 W HA 0.473 5.133 4.660 0.000 0.000 0.316 237 W C -1.871 174.655 176.519 0.013 0.000 1.024 237 W CA -1.010 56.386 57.345 0.084 0.000 1.270 237 W CB 1.289 30.728 29.460 -0.035 0.000 1.273 237 W HN 0.245 nan 8.180 nan 0.000 0.424 238 F N 4.126 124.303 119.950 0.378 0.000 2.422 238 F HA 0.421 4.949 4.527 0.001 0.000 0.333 238 F C 0.336 176.278 175.800 0.238 0.000 1.095 238 F CA -0.502 57.706 58.000 0.347 0.000 1.038 238 F CB 1.749 40.880 39.000 0.217 0.000 1.156 238 F HN 0.331 nan 8.300 nan 0.000 0.483 239 E N 1.599 122.059 120.200 0.433 0.000 2.363 239 E HA 0.196 4.546 4.350 0.001 0.000 0.281 239 E C -1.675 175.082 176.600 0.262 0.000 0.953 239 E CA -0.762 55.843 56.400 0.341 0.000 0.778 239 E CB 1.696 31.672 29.700 0.459 0.000 1.220 239 E HN 0.708 nan 8.360 nan 0.000 0.431 240 E N 2.178 122.494 120.200 0.193 0.000 2.383 240 E HA 0.211 4.562 4.350 0.001 0.000 0.264 240 E C 0.411 177.085 176.600 0.122 0.000 1.050 240 E CA -0.463 56.021 56.400 0.140 0.000 0.896 240 E CB 0.983 30.743 29.700 0.100 0.000 0.982 240 E HN 0.417 nan 8.360 nan 0.000 0.424 241 V N 0.000 119.972 119.914 0.097 0.000 2.409 241 V HA 0.000 4.120 4.120 0.001 0.000 0.244 241 V CA 0.000 62.342 62.300 0.071 0.000 1.235 241 V CB 0.000 31.856 31.823 0.055 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556