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 1dz8_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV PDLVWTRCNG DATA SEQUENCE GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP TSMDPPEQRQ DATA SEQUENCE FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF TEDYAEPFPI DATA SEQUENCE RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL YDYLIPIIEQ DATA SEQUENCE RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL DTVVNFLSFS DATA SEQUENCE MEFLAKSPEH RQELIQRPER IPAACEELLR RFSLVADGRI LTSDYEFHGV DATA SEQUENCE QLKKGDQILL PQMLSGLDER ENACPMHVDF SRQKVSHTTF GHGSHLCLGQ DATA SEQUENCE HLARREIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ ALPLVWDPAT DATA SEQUENCE TKAV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.878 176.870 0.014 0.000 1.165 11 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 11 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 12 A N 4.293 127.133 122.820 0.033 0.000 2.293 12 A HA 0.910 5.234 4.320 0.006 0.000 0.302 12 A C -2.321 175.302 177.584 0.065 0.000 1.119 12 A CA -1.296 50.772 52.037 0.052 0.000 0.823 12 A CB 0.284 19.327 19.000 0.071 0.000 1.097 12 A HN 0.472 nan 8.150 nan 0.000 0.491 13 P HA 0.106 nan 4.420 nan 0.000 0.261 13 P C -0.436 176.880 177.300 0.026 0.000 1.183 13 P CA -0.115 63.003 63.100 0.030 0.000 0.761 13 P CB 0.148 31.860 31.700 0.020 0.000 0.785 14 L N 7.546 128.762 121.223 -0.011 0.000 2.562 14 L HA 0.150 4.494 4.340 0.006 0.000 0.271 14 L C -1.936 174.835 176.870 -0.165 0.000 1.167 14 L CA -1.251 53.524 54.840 -0.109 0.000 0.917 14 L CB -0.758 41.227 42.059 -0.125 0.000 1.187 14 L HN 0.323 nan 8.230 nan 0.000 0.482 15 P HA 0.121 nan 4.420 nan 0.000 0.268 15 P C -2.041 175.169 177.300 -0.149 0.000 1.204 15 P CA -0.961 62.027 63.100 -0.187 0.000 0.768 15 P CB 0.134 31.681 31.700 -0.254 0.000 0.842 16 P HA -0.273 nan 4.420 nan 0.000 0.221 16 P C 1.302 178.622 177.300 0.033 0.000 1.160 16 P CA 1.835 64.943 63.100 0.012 0.000 0.933 16 P CB -0.524 31.201 31.700 0.041 0.000 0.793 17 H N -1.701 117.309 119.070 -0.100 0.000 2.563 17 H HA 0.072 4.631 4.556 0.006 0.000 0.272 17 H C -0.028 175.261 175.328 -0.065 0.000 1.005 17 H CA 0.323 56.339 56.048 -0.053 0.000 1.171 17 H CB -1.173 28.589 29.762 -0.000 0.000 1.351 17 H HN -0.036 nan 8.280 nan 0.000 0.602 18 V N 4.806 124.412 119.914 -0.514 0.000 2.364 18 V HA 0.217 4.340 4.120 0.006 0.000 0.272 18 V C -2.020 173.942 176.094 -0.220 0.000 1.036 18 V CA -1.698 60.303 62.300 -0.499 0.000 0.880 18 V CB 1.414 32.556 31.823 -1.134 0.000 0.991 18 V HN 0.223 nan 8.190 nan 0.000 0.460 19 P HA 0.195 nan 4.420 nan 0.000 0.271 19 P C 0.441 177.761 177.300 0.032 0.000 1.216 19 P CA -0.165 62.974 63.100 0.065 0.000 0.771 19 P CB 0.940 32.788 31.700 0.246 0.000 0.864 20 E N 0.983 121.243 120.200 0.100 0.000 2.204 20 E HA -0.212 4.142 4.350 0.006 0.000 0.195 20 E C 1.528 178.197 176.600 0.115 0.000 0.990 20 E CA 1.059 57.504 56.400 0.075 0.000 0.821 20 E CB -0.465 29.277 29.700 0.069 0.000 0.750 20 E HN 0.623 nan 8.360 nan 0.000 0.477 21 H N -0.124 118.975 119.070 0.048 0.000 2.556 21 H HA 0.069 4.629 4.556 0.006 0.000 0.268 21 H C 1.158 176.547 175.328 0.102 0.000 0.996 21 H CA 0.550 56.636 56.048 0.064 0.000 1.157 21 H CB -0.100 29.689 29.762 0.045 0.000 1.355 21 H HN 0.218 nan 8.280 nan 0.000 0.597 22 L N 0.471 121.542 121.223 -0.253 0.000 2.858 22 L HA 0.223 4.566 4.340 0.006 0.000 0.251 22 L C 0.262 177.211 176.870 0.132 0.000 1.149 22 L CA -0.262 54.525 54.840 -0.088 0.000 0.955 22 L CB 0.983 42.995 42.059 -0.078 0.000 1.289 22 L HN -0.077 nan 8.230 nan 0.000 0.542 23 V N 1.365 121.349 119.914 0.117 0.000 2.450 23 V HA -0.045 4.078 4.120 0.006 0.000 0.281 23 V C -0.552 175.658 176.094 0.193 0.000 1.019 23 V CA 0.581 62.981 62.300 0.167 0.000 1.062 23 V CB 0.252 32.137 31.823 0.103 0.000 0.979 23 V HN 0.105 nan 8.190 nan 0.000 0.477 24 F N 4.099 124.072 119.950 0.039 0.000 2.646 24 F HA 0.426 4.956 4.527 0.006 0.000 0.364 24 F C 0.359 176.155 175.800 -0.007 0.000 1.137 24 F CA -0.917 57.091 58.000 0.013 0.000 1.085 24 F CB 1.081 40.082 39.000 0.002 0.000 1.331 24 F HN 0.482 nan 8.300 nan 0.000 0.472 25 D N 6.000 126.275 120.400 -0.208 0.000 2.662 25 D HA -0.025 4.619 4.640 0.006 0.000 0.228 25 D C -0.298 175.925 176.300 -0.127 0.000 1.093 25 D CA 0.495 54.406 54.000 -0.148 0.000 1.075 25 D CB -0.458 40.249 40.800 -0.155 0.000 1.122 25 D HN 0.250 nan 8.370 nan 0.000 0.475 26 F N 1.606 121.460 119.950 -0.160 0.000 2.396 26 F HA 0.188 4.718 4.527 0.005 0.000 0.343 26 F C 0.305 175.997 175.800 -0.179 0.000 1.104 26 F CA -0.868 57.043 58.000 -0.148 0.000 1.161 26 F CB 0.965 39.939 39.000 -0.043 0.000 1.146 26 F HN -0.129 nan 8.300 nan 0.000 0.522 27 D N 6.703 126.648 120.400 -0.759 0.000 2.349 27 D HA 0.134 4.777 4.640 0.006 0.000 0.232 27 D C 0.800 176.617 176.300 -0.805 0.000 1.071 27 D CA -0.556 53.143 54.000 -0.501 0.000 0.832 27 D CB 1.172 41.790 40.800 -0.303 0.000 1.086 27 D HN 0.727 nan 8.370 nan 0.000 0.504 28 M N 2.292 121.623 119.600 -0.449 0.000 2.374 28 M HA -0.066 4.418 4.480 0.006 0.000 0.264 28 M C 0.149 176.286 176.300 -0.272 0.000 1.067 28 M CA 1.202 56.274 55.300 -0.381 0.000 1.103 28 M CB -0.179 32.368 32.600 -0.088 0.000 1.402 28 M HN 0.241 nan 8.290 nan 0.000 0.444 29 Y N 0.457 120.712 120.300 -0.075 0.000 2.457 29 Y HA 0.310 4.863 4.550 0.006 0.000 0.263 29 Y C 0.036 175.904 175.900 -0.054 0.000 1.164 29 Y CA -0.045 58.047 58.100 -0.013 0.000 1.274 29 Y CB 0.408 38.861 38.460 -0.012 0.000 1.097 29 Y HN 0.413 nan 8.280 nan 0.000 0.523 30 N N 0.134 118.799 118.700 -0.058 0.000 2.725 30 N HA 0.124 4.868 4.740 0.006 0.000 0.225 30 N C -3.054 172.299 175.510 -0.261 0.000 1.465 30 N CA -0.934 52.057 53.050 -0.097 0.000 0.830 30 N CB 0.921 39.375 38.487 -0.055 0.000 1.460 30 N HN -0.182 nan 8.380 nan 0.000 0.538 31 P HA 0.064 nan 4.420 nan 0.000 0.271 31 P C 0.635 177.797 177.300 -0.230 0.000 1.218 31 P CA -0.030 62.739 63.100 -0.552 0.000 0.780 31 P CB 1.657 33.010 31.700 -0.578 0.000 0.901 32 S N 1.621 117.205 115.700 -0.193 0.000 2.353 32 S HA -0.146 4.328 4.470 0.006 0.000 0.222 32 S C 1.132 175.724 174.600 -0.014 0.000 1.035 32 S CA 1.470 59.622 58.200 -0.081 0.000 1.025 32 S CB -0.732 62.433 63.200 -0.058 0.000 0.902 32 S HN 0.499 nan 8.310 nan 0.000 0.440 33 N N 1.639 120.360 118.700 0.035 0.000 2.410 33 N HA 0.166 4.910 4.740 0.006 0.000 0.231 33 N C 0.703 176.254 175.510 0.068 0.000 1.172 33 N CA -0.078 53.004 53.050 0.054 0.000 0.849 33 N CB 0.166 38.698 38.487 0.075 0.000 1.116 33 N HN 0.256 nan 8.380 nan 0.000 0.485 34 L N 0.576 121.833 121.223 0.057 0.000 2.079 34 L HA -0.180 4.164 4.340 0.006 0.000 0.210 34 L C 2.044 178.955 176.870 0.068 0.000 1.081 34 L CA 1.553 56.449 54.840 0.093 0.000 0.752 34 L CB -0.721 41.389 42.059 0.086 0.000 0.896 34 L HN 0.298 nan 8.230 nan 0.000 0.433 35 S N -0.817 114.903 115.700 0.033 0.000 2.442 35 S HA -0.081 4.392 4.470 0.006 0.000 0.236 35 S C 1.841 176.437 174.600 -0.006 0.000 1.007 35 S CA 0.702 58.905 58.200 0.006 0.000 0.965 35 S CB -0.803 62.402 63.200 0.007 0.000 0.773 35 S HN 0.497 nan 8.310 nan 0.000 0.504 36 A N 0.899 123.731 122.820 0.021 0.000 2.251 36 A HA 0.602 4.926 4.320 0.006 0.000 0.209 36 A C 1.105 178.708 177.584 0.032 0.000 1.187 36 A CA 0.216 52.268 52.037 0.026 0.000 0.823 36 A CB -0.774 18.255 19.000 0.048 0.000 0.846 36 A HN 1.581 nan 8.150 nan 0.000 0.486 37 G N -2.113 106.696 108.800 0.016 0.000 2.841 37 G HA2 0.091 4.055 3.960 0.006 0.000 0.684 37 G HA3 0.091 4.055 3.960 0.006 0.000 0.684 37 G C 0.376 175.469 174.900 0.323 0.000 1.273 37 G CA -0.186 44.972 45.100 0.096 0.000 0.811 37 G HN 0.848 nan 8.290 nan 0.000 0.631 38 V N 1.759 122.053 119.914 0.632 0.000 2.343 38 V HA -0.163 3.960 4.120 0.006 0.000 0.247 38 V C 2.664 178.988 176.094 0.384 0.000 1.051 38 V CA 3.334 65.924 62.300 0.484 0.000 1.036 38 V CB -0.284 31.813 31.823 0.457 0.000 0.654 38 V HN 0.814 nan 8.190 nan 0.000 0.451 39 Q N 0.045 119.952 119.800 0.178 0.000 2.084 39 Q HA -0.214 4.129 4.340 0.006 0.000 0.202 39 Q C 2.094 178.183 176.000 0.147 0.000 0.978 39 Q CA 2.246 58.084 55.803 0.059 0.000 0.844 39 Q CB -0.285 28.384 28.738 -0.115 0.000 0.898 39 Q HN 0.708 nan 8.270 nan 0.000 0.426 40 E N -0.012 120.278 120.200 0.150 0.000 2.204 40 E HA -0.091 4.262 4.350 0.006 0.000 0.194 40 E C 1.725 178.430 176.600 0.174 0.000 0.989 40 E CA 1.030 57.507 56.400 0.127 0.000 0.824 40 E CB -0.236 29.527 29.700 0.105 0.000 0.756 40 E HN 0.403 nan 8.360 nan 0.000 0.477 41 A N -0.114 122.856 122.820 0.249 0.000 1.898 41 A HA -0.137 4.186 4.320 0.006 0.000 0.216 41 A C 1.642 179.418 177.584 0.319 0.000 1.181 41 A CA 1.042 53.235 52.037 0.259 0.000 0.620 41 A CB -0.841 18.316 19.000 0.262 0.000 0.819 41 A HN 0.343 nan 8.150 nan 0.000 0.442 42 W N -0.348 121.064 121.300 0.186 0.000 2.436 42 W HA 0.167 4.831 4.660 0.006 0.000 0.284 42 W C 2.516 178.968 176.519 -0.112 0.000 1.225 42 W CA 0.968 58.345 57.345 0.053 0.000 1.271 42 W CB -0.189 29.262 29.460 -0.014 0.000 1.114 42 W HN 0.344 nan 8.180 nan 0.000 0.559 43 A N 0.411 123.330 122.820 0.165 0.000 2.239 43 A HA -0.025 4.298 4.320 0.006 0.000 0.209 43 A C 1.950 179.541 177.584 0.010 0.000 1.171 43 A CA 1.410 53.473 52.037 0.044 0.000 0.768 43 A CB -1.156 17.865 19.000 0.035 0.000 0.790 43 A HN 0.236 nan 8.150 nan 0.000 0.478 44 V N -2.252 117.692 119.914 0.050 0.000 2.594 44 V HA -0.178 3.945 4.120 0.006 0.000 0.253 44 V C 1.929 178.013 176.094 -0.016 0.000 1.069 44 V CA 1.866 64.212 62.300 0.078 0.000 1.082 44 V CB -0.919 31.021 31.823 0.194 0.000 0.680 44 V HN 0.466 nan 8.190 nan 0.000 0.469 45 L N -0.239 120.876 121.223 -0.181 0.000 2.456 45 L HA -0.024 4.319 4.340 0.006 0.000 0.224 45 L C 2.482 179.154 176.870 -0.330 0.000 1.148 45 L CA 1.235 55.812 54.840 -0.439 0.000 0.825 45 L CB -0.435 41.324 42.059 -0.500 0.000 0.937 45 L HN 0.437 nan 8.230 nan 0.000 0.450 46 Q N -0.531 119.158 119.800 -0.184 0.000 2.198 46 Q HA 0.125 4.469 4.340 0.006 0.000 0.209 46 Q C -0.033 175.905 176.000 -0.103 0.000 0.848 46 Q CA -0.196 55.523 55.803 -0.141 0.000 0.974 46 Q CB 0.596 29.273 28.738 -0.101 0.000 1.115 46 Q HN 0.491 nan 8.270 nan 0.000 0.494 47 E N 0.638 120.784 120.200 -0.091 0.000 2.425 47 E HA -0.045 4.308 4.350 0.006 0.000 0.258 47 E C 1.052 177.623 176.600 -0.049 0.000 1.151 47 E CA 0.370 56.744 56.400 -0.043 0.000 0.958 47 E CB 0.654 30.356 29.700 0.003 0.000 0.968 47 E HN 0.168 nan 8.360 nan 0.000 0.451 48 S N 1.707 117.393 115.700 -0.023 0.000 2.374 48 S HA -0.259 4.215 4.470 0.006 0.000 0.227 48 S C 1.378 175.969 174.600 -0.015 0.000 1.037 48 S CA 1.687 59.875 58.200 -0.020 0.000 1.024 48 S CB -0.472 62.724 63.200 -0.008 0.000 0.861 48 S HN 0.650 nan 8.310 nan 0.000 0.456 49 N N 1.953 120.655 118.700 0.004 0.000 2.270 49 N HA -0.030 4.713 4.740 0.006 0.000 0.181 49 N C 0.399 175.914 175.510 0.009 0.000 1.016 49 N CA 0.657 53.722 53.050 0.024 0.000 0.870 49 N CB -0.805 37.720 38.487 0.063 0.000 0.979 49 N HN 0.379 nan 8.380 nan 0.000 0.431 50 V N 4.070 123.953 119.914 -0.053 0.000 2.521 50 V HA 0.152 4.276 4.120 0.006 0.000 0.286 50 V C -1.763 174.243 176.094 -0.148 0.000 1.034 50 V CA -1.282 60.916 62.300 -0.171 0.000 1.045 50 V CB 0.422 31.962 31.823 -0.472 0.000 0.974 50 V HN 0.195 nan 8.190 nan 0.000 0.480 51 P HA 0.161 nan 4.420 nan 0.000 0.272 51 P C 0.242 177.464 177.300 -0.130 0.000 1.230 51 P CA -0.291 62.762 63.100 -0.079 0.000 0.788 51 P CB 0.891 32.574 31.700 -0.029 0.000 0.949 52 D N -0.295 120.034 120.400 -0.119 0.000 2.182 52 D HA -0.084 4.559 4.640 0.006 0.000 0.201 52 D C 0.443 176.660 176.300 -0.138 0.000 0.986 52 D CA 1.575 55.485 54.000 -0.149 0.000 0.847 52 D CB -0.129 40.568 40.800 -0.171 0.000 0.942 52 D HN 0.137 nan 8.370 nan 0.000 0.467 53 L N 0.433 121.600 121.223 -0.092 0.000 2.446 53 L HA 0.351 4.695 4.340 0.006 0.000 0.268 53 L C -0.798 176.122 176.870 0.084 0.000 0.975 53 L CA -0.930 53.898 54.840 -0.020 0.000 0.848 53 L CB 1.737 43.755 42.059 -0.067 0.000 1.225 53 L HN -0.147 nan 8.230 nan 0.000 0.410 54 V N 1.754 121.771 119.914 0.172 0.000 3.103 54 V HA 0.710 4.833 4.120 0.006 0.000 0.318 54 V C -1.405 174.946 176.094 0.429 0.000 1.114 54 V CA -0.683 61.767 62.300 0.249 0.000 1.020 54 V CB 2.147 34.034 31.823 0.106 0.000 1.085 54 V HN 0.915 nan 8.190 nan 0.000 0.446 55 W N 2.291 123.661 121.300 0.116 0.000 2.538 55 W HA 0.616 5.280 4.660 0.006 0.000 0.322 55 W C -0.776 175.659 176.519 -0.140 0.000 1.028 55 W CA -0.215 57.046 57.345 -0.140 0.000 1.228 55 W CB 1.820 31.008 29.460 -0.453 0.000 1.356 55 W HN 0.920 nan 8.180 nan 0.000 0.452 56 T N 4.893 119.070 114.554 -0.628 0.000 2.867 56 T HA 0.416 4.769 4.350 0.006 0.000 0.282 56 T C 0.874 175.200 174.700 -0.623 0.000 1.000 56 T CA -0.335 61.495 62.100 -0.449 0.000 1.042 56 T CB 1.105 69.728 68.868 -0.409 0.000 0.973 56 T HN 0.631 nan 8.240 nan 0.000 0.465 57 R N 2.042 122.423 120.500 -0.198 0.000 2.362 57 R HA 0.261 4.604 4.340 0.006 0.000 0.227 57 R C 0.439 176.687 176.300 -0.086 0.000 0.905 57 R CA -0.355 55.717 56.100 -0.047 0.000 1.067 57 R CB -0.196 30.147 30.300 0.071 0.000 1.078 57 R HN 0.490 nan 8.270 nan 0.000 0.516 58 C N 1.964 121.179 119.300 -0.143 0.000 2.595 58 C HA 0.130 4.593 4.460 0.006 0.000 0.384 58 C C 0.833 175.813 174.990 -0.016 0.000 1.289 58 C CA -0.487 58.487 59.018 -0.073 0.000 2.372 58 C CB 0.280 27.973 27.740 -0.079 0.000 2.593 58 C HN 0.651 nan 8.230 nan 0.000 0.639 59 N N 0.874 119.595 118.700 0.035 0.000 2.727 59 N HA -0.198 4.545 4.740 0.006 0.000 0.249 59 N C 0.826 176.385 175.510 0.082 0.000 1.048 59 N CA 1.523 54.624 53.050 0.085 0.000 0.714 59 N CB -1.307 37.290 38.487 0.183 0.000 0.959 59 N HN 1.394 nan 8.380 nan 0.000 0.544 60 G N -1.536 107.292 108.800 0.048 0.000 2.284 60 G HA2 0.008 3.972 3.960 0.006 0.000 0.247 60 G HA3 0.008 3.972 3.960 0.006 0.000 0.247 60 G C 0.505 175.441 174.900 0.059 0.000 1.012 60 G CA 0.789 45.924 45.100 0.059 0.000 0.618 60 G HN 1.700 nan 8.290 nan 0.000 0.521 61 G N -0.818 107.960 108.800 -0.036 0.000 3.225 61 G HA2 0.596 4.559 3.960 0.006 0.000 0.686 61 G HA3 0.596 4.559 3.960 0.006 0.000 0.686 61 G C -0.585 173.942 174.900 -0.622 0.000 1.105 61 G CA 0.630 45.575 45.100 -0.259 0.000 0.831 61 G HN 2.908 nan 8.290 nan 0.000 0.578 62 H N -1.747 116.344 119.070 -1.633 0.000 3.005 62 H HA 0.594 5.153 4.556 0.006 0.000 0.311 62 H C -0.760 173.782 175.328 -1.311 0.000 1.366 62 H CA -1.582 53.663 56.048 -1.339 0.000 1.210 62 H CB 0.056 29.536 29.762 -0.470 0.000 1.894 62 H HN 0.695 nan 8.280 nan 0.000 0.520 63 W N 1.431 122.539 121.300 -0.320 0.000 2.202 63 W HA 0.548 5.211 4.660 0.006 0.000 0.332 63 W C -0.131 176.405 176.519 0.029 0.000 1.263 63 W CA -0.604 56.727 57.345 -0.023 0.000 1.223 63 W CB 0.820 30.402 29.460 0.204 0.000 1.128 63 W HN 0.426 nan 8.180 nan 0.000 0.573 64 I N 3.436 124.164 120.570 0.263 0.000 2.476 64 I HA 0.328 4.501 4.170 0.006 0.000 0.281 64 I C -0.009 176.157 176.117 0.083 0.000 1.040 64 I CA -1.006 60.381 61.300 0.146 0.000 1.094 64 I CB 0.785 38.806 38.000 0.034 0.000 1.219 64 I HN 0.428 nan 8.210 nan 0.000 0.450 65 A N 3.552 126.399 122.820 0.045 0.000 2.409 65 A HA 0.444 4.767 4.320 0.006 0.000 0.262 65 A C 1.110 178.651 177.584 -0.071 0.000 1.113 65 A CA -0.008 52.015 52.037 -0.022 0.000 0.790 65 A CB 0.239 19.212 19.000 -0.045 0.000 1.046 65 A HN 0.836 nan 8.150 nan 0.000 0.496 66 T N -0.252 114.232 114.554 -0.118 0.000 3.023 66 T HA 0.241 4.594 4.350 0.006 0.000 0.253 66 T C 0.648 175.268 174.700 -0.134 0.000 1.038 66 T CA -0.087 61.925 62.100 -0.146 0.000 0.962 66 T CB 0.077 68.817 68.868 -0.214 0.000 1.018 66 T HN 0.543 nan 8.240 nan 0.000 0.521 67 R N 0.230 120.647 120.500 -0.138 0.000 2.778 67 R HA 0.589 4.933 4.340 0.006 0.000 0.277 67 R C 1.510 177.735 176.300 -0.124 0.000 0.977 67 R CA -0.234 55.786 56.100 -0.134 0.000 0.950 67 R CB 1.245 31.451 30.300 -0.158 0.000 1.165 67 R HN 0.227 nan 8.270 nan 0.000 0.474 68 G N 0.816 109.552 108.800 -0.107 0.000 2.442 68 G HA2 -0.323 3.640 3.960 0.006 0.000 0.219 68 G HA3 -0.323 3.640 3.960 0.006 0.000 0.219 68 G C 1.143 175.974 174.900 -0.115 0.000 1.141 68 G CA 0.747 45.786 45.100 -0.102 0.000 0.763 68 G HN 0.477 nan 8.290 nan 0.000 0.554 69 Q N -0.174 119.554 119.800 -0.120 0.000 2.050 69 Q HA -0.028 4.315 4.340 0.006 0.000 0.202 69 Q C 2.397 178.320 176.000 -0.129 0.000 0.980 69 Q CA 1.197 56.932 55.803 -0.112 0.000 0.840 69 Q CB -0.436 28.233 28.738 -0.114 0.000 0.898 69 Q HN 0.372 nan 8.270 nan 0.000 0.424 70 L N -0.283 120.811 121.223 -0.215 0.000 2.056 70 L HA -0.059 4.285 4.340 0.006 0.000 0.207 70 L C 2.228 179.074 176.870 -0.041 0.000 1.078 70 L CA 1.293 56.018 54.840 -0.192 0.000 0.749 70 L CB -0.597 41.298 42.059 -0.272 0.000 0.901 70 L HN 0.284 nan 8.230 nan 0.000 0.433 71 I N -0.818 119.693 120.570 -0.097 0.000 2.163 71 I HA -0.351 3.823 4.170 0.006 0.000 0.243 71 I C 2.646 178.732 176.117 -0.052 0.000 1.085 71 I CA 1.336 62.574 61.300 -0.103 0.000 1.347 71 I CB -0.214 37.757 38.000 -0.048 0.000 1.044 71 I HN 0.213 nan 8.210 nan 0.000 0.408 72 R N 0.408 120.856 120.500 -0.086 0.000 2.073 72 R HA -0.162 4.182 4.340 0.006 0.000 0.234 72 R C 2.227 178.581 176.300 0.089 0.000 1.134 72 R CA 1.401 57.382 56.100 -0.198 0.000 0.952 72 R CB -0.336 29.678 30.300 -0.477 0.000 0.850 72 R HN 0.394 nan 8.270 nan 0.000 0.433 73 E N 0.387 120.655 120.200 0.113 0.000 2.085 73 E HA -0.196 4.157 4.350 0.006 0.000 0.194 73 E C 2.043 178.774 176.600 0.219 0.000 0.994 73 E CA 1.238 57.785 56.400 0.245 0.000 0.801 73 E CB -0.082 29.834 29.700 0.360 0.000 0.743 73 E HN 0.394 nan 8.360 nan 0.000 0.453 74 A N 0.314 123.120 122.820 -0.024 0.000 1.898 74 A HA -0.172 4.151 4.320 0.006 0.000 0.216 74 A C 1.785 179.235 177.584 -0.222 0.000 1.181 74 A CA 1.116 52.834 52.037 -0.531 0.000 0.620 74 A CB -0.687 17.525 19.000 -1.314 0.000 0.819 74 A HN 0.257 nan 8.150 nan 0.000 0.442 75 Y N 0.551 120.874 120.300 0.037 0.000 2.274 75 Y HA -0.146 4.408 4.550 0.006 0.000 0.290 75 Y C 2.382 178.443 175.900 0.268 0.000 1.145 75 Y CA 1.520 59.725 58.100 0.174 0.000 1.203 75 Y CB -0.357 38.246 38.460 0.238 0.000 0.984 75 Y HN 0.481 nan 8.280 nan 0.000 0.533 76 E N -0.787 119.672 120.200 0.431 0.000 2.107 76 E HA -0.148 4.205 4.350 0.006 0.000 0.191 76 E C 0.474 177.244 176.600 0.285 0.000 0.982 76 E CA 0.929 57.538 56.400 0.348 0.000 0.809 76 E CB -0.009 29.878 29.700 0.311 0.000 0.756 76 E HN 0.140 nan 8.360 nan 0.000 0.459 77 D N 0.271 120.839 120.400 0.279 0.000 2.558 77 D HA -0.021 4.622 4.640 0.006 0.000 0.221 77 D C 0.207 176.624 176.300 0.195 0.000 1.143 77 D CA -0.295 53.824 54.000 0.197 0.000 1.010 77 D CB -0.134 40.889 40.800 0.373 0.000 1.068 77 D HN 0.222 nan 8.370 nan 0.000 0.511 78 Y N 0.688 121.083 120.300 0.159 0.000 2.561 78 Y HA 0.152 4.705 4.550 0.006 0.000 0.291 78 Y C 1.699 177.608 175.900 0.014 0.000 1.141 78 Y CA -0.001 58.178 58.100 0.131 0.000 1.303 78 Y CB -0.116 38.430 38.460 0.143 0.000 1.015 78 Y HN 0.000 nan 8.280 nan 0.000 0.547 79 R N 0.345 120.631 120.500 -0.357 0.000 2.090 79 R HA -0.050 4.293 4.340 0.006 0.000 0.228 79 R C 1.393 177.418 176.300 -0.459 0.000 1.110 79 R CA 1.781 57.641 56.100 -0.400 0.000 0.973 79 R CB -0.864 29.090 30.300 -0.578 0.000 0.869 79 R HN 0.596 nan 8.270 nan 0.000 0.440 80 H N -1.570 117.301 119.070 -0.330 0.000 2.418 80 H HA 0.148 4.707 4.556 0.006 0.000 0.300 80 H C -0.129 174.877 175.328 -0.536 0.000 1.041 80 H CA 0.254 55.959 56.048 -0.572 0.000 1.364 80 H CB 0.251 29.365 29.762 -1.079 0.000 1.439 80 H HN -0.038 nan 8.280 nan 0.000 0.540 81 F N 1.174 121.157 119.950 0.055 0.000 2.293 81 F HA 0.284 4.814 4.527 0.006 0.000 0.370 81 F C 0.244 176.091 175.800 0.079 0.000 1.090 81 F CA -0.705 57.318 58.000 0.037 0.000 1.133 81 F CB 1.232 40.206 39.000 -0.042 0.000 1.360 81 F HN -0.086 nan 8.300 nan 0.000 0.489 82 S N 1.135 116.952 115.700 0.195 0.000 2.562 82 S HA 0.229 4.703 4.470 0.006 0.000 0.275 82 S C 1.123 175.795 174.600 0.120 0.000 1.281 82 S CA -0.499 57.798 58.200 0.161 0.000 1.045 82 S CB 1.160 64.424 63.200 0.107 0.000 0.962 82 S HN 0.544 nan 8.310 nan 0.000 0.503 83 S N 2.778 118.534 115.700 0.093 0.000 2.562 83 S HA 0.016 4.489 4.470 0.006 0.000 0.221 83 S C 1.568 176.160 174.600 -0.013 0.000 0.975 83 S CA 0.238 58.430 58.200 -0.014 0.000 0.918 83 S CB -0.255 62.862 63.200 -0.137 0.000 0.772 83 S HN 0.874 nan 8.310 nan 0.000 0.531 84 E N 0.065 120.287 120.200 0.037 0.000 2.171 84 E HA -0.193 4.161 4.350 0.006 0.000 0.197 84 E C 0.345 176.949 176.600 0.007 0.000 0.997 84 E CA 0.809 57.231 56.400 0.037 0.000 0.810 84 E CB 0.073 29.802 29.700 0.049 0.000 0.738 84 E HN 0.398 nan 8.360 nan 0.000 0.467 85 C N 1.050 120.340 119.300 -0.018 0.000 3.328 85 C HA 0.388 4.851 4.460 0.006 0.000 0.230 85 C C -2.082 172.857 174.990 -0.085 0.000 1.232 85 C CA -1.438 57.551 59.018 -0.049 0.000 1.431 85 C CB 0.900 28.643 27.740 0.005 0.000 1.818 85 C HN 0.280 nan 8.230 nan 0.000 0.484 86 P HA 0.175 nan 4.420 nan 0.000 0.261 86 P C -0.056 177.275 177.300 0.051 0.000 1.268 86 P CA 0.339 63.348 63.100 -0.152 0.000 0.833 86 P CB 0.296 31.796 31.700 -0.334 0.000 1.231 87 F N 0.299 120.049 119.950 -0.332 0.000 2.507 87 F HA 0.468 4.999 4.527 0.006 0.000 0.327 87 F C 0.829 176.523 175.800 -0.177 0.000 1.068 87 F CA -2.222 55.625 58.000 -0.254 0.000 0.965 87 F CB 1.150 39.955 39.000 -0.325 0.000 1.192 87 F HN -0.335 nan 8.300 nan 0.000 0.476 88 I N 4.806 125.376 120.570 0.001 0.000 2.441 88 I HA 0.341 4.514 4.170 0.006 0.000 0.295 88 I C -2.070 174.119 176.117 0.121 0.000 0.994 88 I CA -1.887 59.395 61.300 -0.031 0.000 1.144 88 I CB 2.164 40.014 38.000 -0.249 0.000 1.314 88 I HN 0.355 nan 8.210 nan 0.000 0.445 89 P HA 0.203 nan 4.420 nan 0.000 0.279 89 P C 0.330 177.649 177.300 0.033 0.000 1.282 89 P CA -0.498 62.633 63.100 0.052 0.000 0.788 89 P CB 0.976 32.702 31.700 0.044 0.000 1.139 90 R N 0.401 120.920 120.500 0.032 0.000 2.091 90 R HA -0.161 4.183 4.340 0.006 0.000 0.238 90 R C 2.147 178.462 176.300 0.025 0.000 1.136 90 R CA 1.918 58.037 56.100 0.031 0.000 0.959 90 R CB -0.306 30.022 30.300 0.048 0.000 0.856 90 R HN 0.534 nan 8.270 nan 0.000 0.437 91 E N 0.135 120.355 120.200 0.034 0.000 2.150 91 E HA -0.155 4.199 4.350 0.006 0.000 0.193 91 E C 1.703 178.325 176.600 0.036 0.000 0.985 91 E CA 1.238 57.662 56.400 0.041 0.000 0.814 91 E CB -0.265 29.466 29.700 0.051 0.000 0.752 91 E HN 0.422 nan 8.360 nan 0.000 0.466 92 A N 2.070 124.899 122.820 0.015 0.000 1.873 92 A HA 0.017 4.341 4.320 0.006 0.000 0.215 92 A C 2.603 180.001 177.584 -0.309 0.000 1.186 92 A CA 1.810 53.771 52.037 -0.126 0.000 0.616 92 A CB -1.354 17.622 19.000 -0.039 0.000 0.823 92 A HN 0.407 nan 8.150 nan 0.000 0.442 93 G N -0.308 108.412 108.800 -0.134 0.000 2.440 93 G HA2 -0.251 3.712 3.960 0.006 0.000 0.218 93 G HA3 -0.251 3.712 3.960 0.006 0.000 0.218 93 G C 1.424 176.279 174.900 -0.075 0.000 1.154 93 G CA 1.099 46.122 45.100 -0.129 0.000 0.767 93 G HN 0.667 nan 8.290 nan 0.000 0.552 94 E N 0.487 120.672 120.200 -0.025 0.000 2.077 94 E HA -0.007 4.346 4.350 0.006 0.000 0.193 94 E C 2.865 179.478 176.600 0.021 0.000 0.989 94 E CA 0.753 57.159 56.400 0.009 0.000 0.800 94 E CB -0.169 29.546 29.700 0.025 0.000 0.746 94 E HN 0.429 nan 8.360 nan 0.000 0.452 95 A N 0.853 123.695 122.820 0.036 0.000 2.066 95 A HA -0.127 4.197 4.320 0.006 0.000 0.218 95 A C 0.775 178.409 177.584 0.084 0.000 1.157 95 A CA 0.189 52.283 52.037 0.095 0.000 0.670 95 A CB -0.480 18.655 19.000 0.225 0.000 0.804 95 A HN 0.303 nan 8.150 nan 0.000 0.453 96 Y N 2.549 122.738 120.300 -0.185 0.000 2.770 96 Y HA 0.146 4.699 4.550 0.006 0.000 0.342 96 Y C 0.246 176.012 175.900 -0.223 0.000 1.221 96 Y CA -0.094 57.810 58.100 -0.327 0.000 1.560 96 Y CB 0.328 38.395 38.460 -0.654 0.000 1.213 96 Y HN 0.454 nan 8.280 nan 0.000 0.525 97 D N 4.126 124.276 120.400 -0.416 0.000 2.673 97 D HA 0.037 4.680 4.640 0.006 0.000 0.278 97 D C -0.594 175.597 176.300 -0.182 0.000 1.393 97 D CA -0.386 53.517 54.000 -0.162 0.000 0.805 97 D CB -0.950 39.807 40.800 -0.071 0.000 1.110 97 D HN 0.142 nan 8.370 nan 0.000 0.476 98 F N 1.040 120.756 119.950 -0.390 0.000 2.545 98 F HA 0.306 4.837 4.527 0.006 0.000 0.348 98 F C 1.200 176.968 175.800 -0.054 0.000 1.163 98 F CA -0.431 57.442 58.000 -0.212 0.000 1.331 98 F CB 0.495 39.265 39.000 -0.383 0.000 1.138 98 F HN -0.101 nan 8.300 nan 0.000 0.602 99 I N 4.216 124.888 120.570 0.170 0.000 2.441 99 I HA 0.244 4.418 4.170 0.006 0.000 0.295 99 I C -1.712 174.462 176.117 0.094 0.000 0.994 99 I CA -1.749 59.569 61.300 0.031 0.000 1.144 99 I CB 2.405 40.289 38.000 -0.194 0.000 1.314 99 I HN 0.367 nan 8.210 nan 0.000 0.445 100 P HA 0.096 nan 4.420 nan 0.000 0.261 100 P C 0.989 178.461 177.300 0.286 0.000 1.268 100 P CA 0.274 63.463 63.100 0.148 0.000 0.833 100 P CB 0.145 31.938 31.700 0.154 0.000 1.231 101 T N -0.280 114.473 114.554 0.331 0.000 2.929 101 T HA -0.103 4.251 4.350 0.006 0.000 0.271 101 T C 1.649 176.485 174.700 0.228 0.000 1.085 101 T CA 1.899 64.196 62.100 0.328 0.000 1.125 101 T CB -0.595 68.486 68.868 0.356 0.000 0.874 101 T HN 0.296 nan 8.240 nan 0.000 0.494 102 S N -0.022 115.866 115.700 0.315 0.000 2.605 102 S HA 0.342 4.815 4.470 0.006 0.000 0.217 102 S C 0.426 175.111 174.600 0.141 0.000 0.958 102 S CA -0.420 57.909 58.200 0.215 0.000 0.919 102 S CB -0.470 62.891 63.200 0.268 0.000 0.780 102 S HN 0.347 nan 8.310 nan 0.000 0.507 103 M N 1.641 121.355 119.600 0.191 0.000 2.578 103 M HA 0.535 5.019 4.480 0.006 0.000 0.321 103 M C -1.063 175.385 176.300 0.246 0.000 1.182 103 M CA -0.678 54.722 55.300 0.166 0.000 0.965 103 M CB 1.478 34.147 32.600 0.114 0.000 1.694 103 M HN -0.022 nan 8.290 nan 0.000 0.461 104 D N 1.498 121.986 120.400 0.147 0.000 2.299 104 D HA 0.503 5.147 4.640 0.006 0.000 0.243 104 D C -2.512 173.748 176.300 -0.066 0.000 0.982 104 D CA -1.273 52.777 54.000 0.084 0.000 0.924 104 D CB 1.500 42.374 40.800 0.123 0.000 1.238 104 D HN 0.163 nan 8.370 nan 0.000 0.484 105 P HA 0.115 nan 4.420 nan 0.000 0.269 105 P C -1.782 175.455 177.300 -0.105 0.000 1.209 105 P CA -0.872 62.043 63.100 -0.308 0.000 0.776 105 P CB 0.365 31.677 31.700 -0.646 0.000 0.876 106 P HA -0.049 nan 4.420 nan 0.000 0.226 106 P C 1.329 178.628 177.300 -0.001 0.000 1.161 106 P CA 0.853 63.941 63.100 -0.020 0.000 0.804 106 P CB 0.232 31.943 31.700 0.018 0.000 0.829 107 E N 0.723 120.948 120.200 0.041 0.000 2.136 107 E HA -0.282 4.072 4.350 0.006 0.000 0.202 107 E C 2.286 178.988 176.600 0.171 0.000 1.019 107 E CA 1.284 57.746 56.400 0.104 0.000 0.819 107 E CB -0.302 29.470 29.700 0.120 0.000 0.739 107 E HN 0.182 nan 8.360 nan 0.000 0.458 108 Q N 0.375 120.237 119.800 0.104 0.000 2.077 108 Q HA -0.251 4.092 4.340 0.006 0.000 0.206 108 Q C 2.215 178.276 176.000 0.101 0.000 0.989 108 Q CA 1.707 57.576 55.803 0.109 0.000 0.853 108 Q CB -0.082 28.616 28.738 -0.068 0.000 0.907 108 Q HN 0.313 nan 8.270 nan 0.000 0.418 109 R N 0.285 120.782 120.500 -0.005 0.000 2.119 109 R HA -0.229 4.115 4.340 0.006 0.000 0.246 109 R C 2.476 178.753 176.300 -0.038 0.000 1.146 109 R CA 2.115 58.190 56.100 -0.041 0.000 0.962 109 R CB -0.539 29.723 30.300 -0.064 0.000 0.863 109 R HN 0.625 nan 8.270 nan 0.000 0.442 110 Q N -0.335 119.414 119.800 -0.084 0.000 2.167 110 Q HA -0.102 4.242 4.340 0.006 0.000 0.202 110 Q C 1.715 177.560 176.000 -0.257 0.000 0.970 110 Q CA 1.315 56.987 55.803 -0.217 0.000 0.855 110 Q CB -0.331 28.194 28.738 -0.355 0.000 0.911 110 Q HN 0.275 nan 8.270 nan 0.000 0.438 111 F N 1.539 121.482 119.950 -0.012 0.000 2.259 111 F HA 0.049 4.580 4.527 0.006 0.000 0.298 111 F C 2.683 178.483 175.800 -0.002 0.000 1.088 111 F CA 1.145 59.146 58.000 0.002 0.000 1.358 111 F CB -0.168 38.844 39.000 0.019 0.000 1.040 111 F HN 0.048 nan 8.300 nan 0.000 0.505 112 R N 0.924 121.517 120.500 0.155 0.000 2.092 112 R HA -0.080 4.264 4.340 0.006 0.000 0.231 112 R C 2.227 178.547 176.300 0.033 0.000 1.119 112 R CA 1.244 57.387 56.100 0.071 0.000 0.970 112 R CB -0.458 29.846 30.300 0.006 0.000 0.864 112 R HN 0.195 nan 8.270 nan 0.000 0.440 113 A N 1.337 124.159 122.820 0.004 0.000 1.933 113 A HA -0.136 4.188 4.320 0.006 0.000 0.218 113 A C 2.032 179.616 177.584 -0.000 0.000 1.175 113 A CA 1.202 53.232 52.037 -0.012 0.000 0.628 113 A CB -0.522 18.456 19.000 -0.037 0.000 0.814 113 A HN 0.406 nan 8.150 nan 0.000 0.444 114 L N -0.238 120.991 121.223 0.009 0.000 2.027 114 L HA 0.005 4.348 4.340 0.006 0.000 0.206 114 L C 2.646 179.542 176.870 0.044 0.000 1.074 114 L CA 2.179 57.032 54.840 0.021 0.000 0.745 114 L CB -0.943 41.139 42.059 0.037 0.000 0.898 114 L HN 0.320 nan 8.230 nan 0.000 0.433 115 A N -0.321 122.540 122.820 0.069 0.000 1.908 115 A HA -0.288 4.036 4.320 0.006 0.000 0.218 115 A C 2.214 179.830 177.584 0.053 0.000 1.181 115 A CA 1.948 54.028 52.037 0.072 0.000 0.627 115 A CB -1.043 18.007 19.000 0.084 0.000 0.818 115 A HN 0.611 nan 8.150 nan 0.000 0.445 116 N N -0.079 118.645 118.700 0.039 0.000 2.223 116 N HA -0.213 4.531 4.740 0.006 0.000 0.185 116 N C 1.893 177.418 175.510 0.025 0.000 1.016 116 N CA 1.741 54.810 53.050 0.031 0.000 0.863 116 N CB -0.402 38.096 38.487 0.018 0.000 0.983 116 N HN 0.736 nan 8.380 nan 0.000 0.429 117 Q N -0.007 119.804 119.800 0.018 0.000 2.224 117 Q HA -0.084 4.259 4.340 0.006 0.000 0.203 117 Q C 1.723 177.732 176.000 0.014 0.000 0.970 117 Q CA 1.571 57.379 55.803 0.009 0.000 0.865 117 Q CB 0.026 28.765 28.738 0.002 0.000 0.922 117 Q HN 0.311 nan 8.270 nan 0.000 0.445 118 V N -1.307 118.623 119.914 0.027 0.000 3.174 118 V HA 0.071 4.195 4.120 0.006 0.000 0.254 118 V C 1.531 177.649 176.094 0.040 0.000 1.120 118 V CA 0.815 63.130 62.300 0.025 0.000 1.114 118 V CB 0.815 32.657 31.823 0.031 0.000 0.756 118 V HN 0.376 nan 8.190 nan 0.000 0.467 119 V N -2.136 117.815 119.914 0.062 0.000 3.432 119 V HA 0.679 4.803 4.120 0.006 0.000 0.298 119 V C 1.281 177.417 176.094 0.069 0.000 1.464 119 V CA 0.296 62.646 62.300 0.085 0.000 1.046 119 V CB -0.727 31.171 31.823 0.125 0.000 0.887 119 V HN 0.468 nan 8.190 nan 0.000 0.441 120 G N -0.046 108.790 108.800 0.059 0.000 2.570 120 G HA2 0.284 4.248 3.960 0.006 0.000 0.276 120 G HA3 0.284 4.248 3.960 0.006 0.000 0.276 120 G C 0.569 175.494 174.900 0.043 0.000 1.346 120 G CA 0.241 45.386 45.100 0.076 0.000 1.034 120 G HN 0.155 nan 8.290 nan 0.000 0.512 121 M N 0.691 120.281 119.600 -0.016 0.000 2.080 121 M HA -0.011 4.472 4.480 0.006 0.000 0.260 121 M C -0.146 176.122 176.300 -0.053 0.000 1.068 121 M CA 1.822 57.066 55.300 -0.093 0.000 1.109 121 M CB -1.025 31.414 32.600 -0.269 0.000 1.342 121 M HN 0.310 nan 8.290 nan 0.000 0.405 122 P HA -0.142 nan 4.420 nan 0.000 0.216 122 P C 1.715 179.005 177.300 -0.017 0.000 1.153 122 P CA 1.436 64.519 63.100 -0.030 0.000 0.858 122 P CB -0.236 31.448 31.700 -0.027 0.000 0.789 123 V N -0.798 119.112 119.914 -0.008 0.000 2.548 123 V HA -0.147 3.976 4.120 0.006 0.000 0.249 123 V C 2.516 178.612 176.094 0.002 0.000 1.055 123 V CA 1.324 63.621 62.300 -0.005 0.000 1.065 123 V CB -1.064 30.759 31.823 0.000 0.000 0.681 123 V HN -0.043 nan 8.190 nan 0.000 0.462 124 V N 0.326 120.248 119.914 0.013 0.000 2.332 124 V HA -0.277 3.847 4.120 0.006 0.000 0.248 124 V C 2.326 178.429 176.094 0.015 0.000 1.055 124 V CA 2.237 64.551 62.300 0.024 0.000 1.038 124 V CB -0.680 31.168 31.823 0.041 0.000 0.651 124 V HN 0.549 nan 8.190 nan 0.000 0.450 125 D N -0.075 120.327 120.400 0.003 0.000 2.104 125 D HA -0.165 4.479 4.640 0.006 0.000 0.194 125 D C 2.262 178.564 176.300 0.003 0.000 0.994 125 D CA 1.243 55.244 54.000 0.001 0.000 0.830 125 D CB -0.236 40.558 40.800 -0.010 0.000 0.959 125 D HN 0.397 nan 8.370 nan 0.000 0.452 126 K N 0.104 120.503 120.400 -0.003 0.000 2.063 126 K HA -0.047 4.277 4.320 0.006 0.000 0.208 126 K C 2.000 178.599 176.600 -0.001 0.000 1.048 126 K CA 0.618 56.902 56.287 -0.005 0.000 0.928 126 K CB -0.073 32.420 32.500 -0.012 0.000 0.713 126 K HN 0.194 nan 8.250 nan 0.000 0.442 127 L N 0.571 121.795 121.223 0.001 0.000 2.591 127 L HA -0.019 4.325 4.340 0.006 0.000 0.228 127 L C 2.192 179.076 176.870 0.024 0.000 1.133 127 L CA 0.177 55.019 54.840 0.003 0.000 0.880 127 L CB -0.260 41.795 42.059 -0.005 0.000 1.033 127 L HN 0.301 nan 8.230 nan 0.000 0.450 128 E N 1.147 121.365 120.200 0.031 0.000 2.065 128 E HA -0.287 4.066 4.350 0.006 0.000 0.201 128 E C 1.700 178.333 176.600 0.056 0.000 1.016 128 E CA 1.857 58.285 56.400 0.047 0.000 0.818 128 E CB 0.150 29.871 29.700 0.036 0.000 0.749 128 E HN 0.469 nan 8.360 nan 0.000 0.453 129 N N 0.241 118.965 118.700 0.041 0.000 2.058 129 N HA -0.140 4.603 4.740 0.006 0.000 0.191 129 N C 1.860 177.402 175.510 0.053 0.000 1.037 129 N CA 1.126 54.202 53.050 0.042 0.000 0.848 129 N CB -0.354 38.150 38.487 0.028 0.000 1.021 129 N HN 0.176 nan 8.380 nan 0.000 0.422 130 R N 0.978 121.504 120.500 0.044 0.000 2.096 130 R HA 0.018 4.361 4.340 0.006 0.000 0.235 130 R C 2.356 178.713 176.300 0.096 0.000 1.127 130 R CA 0.503 56.635 56.100 0.052 0.000 0.968 130 R CB -0.921 29.393 30.300 0.024 0.000 0.861 130 R HN 0.370 nan 8.270 nan 0.000 0.440 131 I N 0.939 121.572 120.570 0.106 0.000 2.179 131 I HA -0.309 3.864 4.170 0.006 0.000 0.242 131 I C 2.721 179.020 176.117 0.304 0.000 1.088 131 I CA 1.329 62.750 61.300 0.202 0.000 1.357 131 I CB -0.291 37.804 38.000 0.159 0.000 1.051 131 I HN 0.108 nan 8.210 nan 0.000 0.409 132 Q N 1.190 121.103 119.800 0.188 0.000 2.061 132 Q HA -0.278 4.065 4.340 0.006 0.000 0.204 132 Q C 2.139 178.209 176.000 0.116 0.000 0.984 132 Q CA 1.947 57.835 55.803 0.142 0.000 0.846 132 Q CB -0.293 28.500 28.738 0.092 0.000 0.902 132 Q HN 0.365 nan 8.270 nan 0.000 0.421 133 E N -0.222 120.039 120.200 0.103 0.000 2.031 133 E HA -0.190 4.163 4.350 0.006 0.000 0.193 133 E C 1.938 178.594 176.600 0.093 0.000 0.994 133 E CA 1.379 57.826 56.400 0.077 0.000 0.800 133 E CB -0.389 29.346 29.700 0.060 0.000 0.752 133 E HN 0.423 nan 8.360 nan 0.000 0.447 134 L N 1.023 122.332 121.223 0.143 0.000 2.046 134 L HA -0.108 4.235 4.340 0.006 0.000 0.208 134 L C 2.409 179.370 176.870 0.151 0.000 1.077 134 L CA 2.268 57.210 54.840 0.170 0.000 0.747 134 L CB -0.929 41.272 42.059 0.236 0.000 0.896 134 L HN 0.157 nan 8.230 nan 0.000 0.432 135 A N -1.452 121.437 122.820 0.116 0.000 1.877 135 A HA -0.252 4.072 4.320 0.006 0.000 0.216 135 A C 2.409 180.005 177.584 0.021 0.000 1.186 135 A CA 1.911 53.866 52.037 -0.137 0.000 0.620 135 A CB -1.479 17.369 19.000 -0.253 0.000 0.822 135 A HN 0.609 nan 8.150 nan 0.000 0.443 136 C N -1.347 117.964 119.300 0.018 0.000 2.429 136 C HA -0.055 4.408 4.460 0.006 0.000 0.277 136 C C 3.303 178.291 174.990 -0.003 0.000 1.262 136 C CA 1.354 60.369 59.018 -0.006 0.000 1.733 136 C CB -1.112 26.631 27.740 0.003 0.000 2.010 136 C HN 0.688 nan 8.230 nan 0.000 0.483 137 S N 0.183 115.898 115.700 0.025 0.000 2.359 137 S HA -0.116 4.357 4.470 0.006 0.000 0.224 137 S C 1.774 176.395 174.600 0.034 0.000 1.035 137 S CA 1.455 59.671 58.200 0.027 0.000 1.018 137 S CB -0.291 62.932 63.200 0.040 0.000 0.876 137 S HN 0.596 nan 8.310 nan 0.000 0.448 138 L N 0.590 121.852 121.223 0.066 0.000 2.056 138 L HA -0.030 4.314 4.340 0.006 0.000 0.207 138 L C 2.322 179.250 176.870 0.097 0.000 1.078 138 L CA 1.165 56.067 54.840 0.103 0.000 0.749 138 L CB -0.427 41.715 42.059 0.138 0.000 0.901 138 L HN 0.382 nan 8.230 nan 0.000 0.433 139 I N -0.461 120.138 120.570 0.048 0.000 2.252 139 I HA -0.250 3.924 4.170 0.006 0.000 0.245 139 I C 2.532 178.521 176.117 -0.214 0.000 1.102 139 I CA 0.854 62.038 61.300 -0.193 0.000 1.385 139 I CB -0.202 37.603 38.000 -0.325 0.000 1.064 139 I HN 0.224 nan 8.210 nan 0.000 0.414 140 E N 0.899 121.027 120.200 -0.120 0.000 2.118 140 E HA -0.234 4.119 4.350 0.006 0.000 0.195 140 E C 2.209 178.784 176.600 -0.042 0.000 0.992 140 E CA 1.743 58.090 56.400 -0.089 0.000 0.804 140 E CB -0.227 29.442 29.700 -0.053 0.000 0.741 140 E HN 0.230 nan 8.360 nan 0.000 0.458 141 S N -1.066 114.629 115.700 -0.008 0.000 2.383 141 S HA 0.008 4.481 4.470 0.006 0.000 0.227 141 S C 1.727 176.360 174.600 0.054 0.000 1.026 141 S CA 0.970 59.185 58.200 0.025 0.000 0.981 141 S CB -0.142 63.082 63.200 0.041 0.000 0.818 141 S HN 0.326 nan 8.310 nan 0.000 0.472 142 L N 0.552 121.811 121.223 0.060 0.000 2.270 142 L HA 0.119 4.462 4.340 0.006 0.000 0.210 142 L C 2.593 179.635 176.870 0.286 0.000 1.104 142 L CA 0.465 55.408 54.840 0.172 0.000 0.804 142 L CB -0.474 41.708 42.059 0.205 0.000 0.937 142 L HN 0.243 nan 8.230 nan 0.000 0.450 143 R N 0.973 121.536 120.500 0.105 0.000 2.162 143 R HA -0.216 4.128 4.340 0.006 0.000 0.245 143 R C -0.555 175.955 176.300 0.350 0.000 1.129 143 R CA 2.512 58.693 56.100 0.135 0.000 0.940 143 R CB -1.314 28.932 30.300 -0.091 0.000 0.875 143 R HN 0.242 nan 8.270 nan 0.000 0.437 144 P HA -0.098 nan 4.420 nan 0.000 0.226 144 P C 0.497 177.830 177.300 0.055 0.000 1.153 144 P CA 1.294 64.459 63.100 0.109 0.000 0.777 144 P CB -0.095 31.636 31.700 0.052 0.000 0.794 145 Q N -0.869 118.954 119.800 0.038 0.000 2.230 145 Q HA 0.078 4.421 4.340 0.006 0.000 0.202 145 Q C 1.574 177.374 176.000 -0.334 0.000 0.963 145 Q CA 0.919 56.663 55.803 -0.097 0.000 0.866 145 Q CB -0.552 28.148 28.738 -0.064 0.000 0.931 145 Q HN 0.240 nan 8.270 nan 0.000 0.452 146 G N 1.507 109.915 108.800 -0.653 0.000 2.155 146 G HA2 -0.314 3.649 3.960 0.006 0.000 0.257 146 G HA3 -0.314 3.649 3.960 0.006 0.000 0.257 146 G C -0.123 173.794 174.900 -1.639 0.000 0.983 146 G CA 0.788 45.042 45.100 -1.410 0.000 0.676 146 G HN 0.470 nan 8.290 nan 0.000 0.528 147 Q N -1.883 117.024 119.800 -1.487 0.000 2.647 147 Q HA 0.624 4.967 4.340 0.006 0.000 0.283 147 Q C -0.362 175.489 176.000 -0.248 0.000 0.943 147 Q CA -0.787 54.534 55.803 -0.804 0.000 0.813 147 Q CB 1.284 29.811 28.738 -0.352 0.000 1.477 147 Q HN 1.372 nan 8.270 nan 0.000 0.393 148 C N -0.626 118.744 119.300 0.117 0.000 3.321 148 C HA 0.658 5.121 4.460 0.006 0.000 0.329 148 C C -1.441 173.689 174.990 0.234 0.000 1.394 148 C CA -0.889 58.286 59.018 0.261 0.000 1.291 148 C CB 1.491 29.537 27.740 0.510 0.000 1.606 148 C HN 0.893 nan 8.230 nan 0.000 0.463 149 N N 1.074 119.888 118.700 0.190 0.000 2.678 149 N HA 0.236 4.980 4.740 0.006 0.000 0.231 149 N C 0.154 175.778 175.510 0.190 0.000 1.038 149 N CA -0.288 52.858 53.050 0.160 0.000 0.932 149 N CB 0.830 39.375 38.487 0.096 0.000 1.176 149 N HN 0.780 nan 8.380 nan 0.000 0.511 150 F N 2.331 122.335 119.950 0.091 0.000 2.154 150 F HA -0.235 4.295 4.527 0.005 0.000 0.301 150 F C 2.229 178.068 175.800 0.065 0.000 1.087 150 F CA 1.546 59.586 58.000 0.067 0.000 1.274 150 F CB 0.100 39.065 39.000 -0.059 0.000 1.009 150 F HN 0.285 nan 8.300 nan 0.000 0.485 151 T N -0.547 114.045 114.554 0.063 0.000 2.746 151 T HA -0.232 4.121 4.350 0.006 0.000 0.267 151 T C 1.929 176.580 174.700 -0.082 0.000 1.039 151 T CA 1.761 63.844 62.100 -0.029 0.000 1.142 151 T CB -0.271 68.621 68.868 0.040 0.000 0.866 151 T HN 0.471 nan 8.240 nan 0.000 0.444 152 E N -0.248 119.933 120.200 -0.030 0.000 2.250 152 E HA -0.083 4.271 4.350 0.006 0.000 0.192 152 E C 1.055 177.637 176.600 -0.030 0.000 0.986 152 E CA 0.685 57.073 56.400 -0.021 0.000 0.849 152 E CB 0.191 29.899 29.700 0.013 0.000 0.797 152 E HN 0.331 nan 8.360 nan 0.000 0.482 153 D N -1.098 119.288 120.400 -0.023 0.000 2.354 153 D HA -0.007 4.636 4.640 0.006 0.000 0.209 153 D C 0.524 176.839 176.300 0.025 0.000 1.015 153 D CA 0.574 54.591 54.000 0.028 0.000 0.867 153 D CB 0.470 41.343 40.800 0.121 0.000 0.933 153 D HN 0.269 nan 8.370 nan 0.000 0.520 154 Y N -0.308 119.812 120.300 -0.299 0.000 3.032 154 Y HA 0.305 4.859 4.550 0.007 0.000 0.232 154 Y C 1.954 177.642 175.900 -0.352 0.000 1.099 154 Y CA 0.551 58.449 58.100 -0.338 0.000 1.328 154 Y CB -0.193 37.951 38.460 -0.527 0.000 1.432 154 Y HN -0.148 nan 8.280 nan 0.000 0.433 155 A N 0.919 123.456 122.820 -0.472 0.000 1.917 155 A HA -0.206 4.118 4.320 0.006 0.000 0.219 155 A C 1.809 179.336 177.584 -0.095 0.000 1.182 155 A CA 2.413 54.341 52.037 -0.181 0.000 0.633 155 A CB -0.600 18.333 19.000 -0.112 0.000 0.819 155 A HN 0.681 nan 8.150 nan 0.000 0.448 156 E N -0.835 119.293 120.200 -0.119 0.000 2.014 156 E HA -0.083 4.271 4.350 0.006 0.000 0.190 156 E C -0.546 176.005 176.600 -0.082 0.000 0.980 156 E CA 0.864 57.219 56.400 -0.076 0.000 0.807 156 E CB -0.625 29.042 29.700 -0.055 0.000 0.770 156 E HN 0.481 nan 8.360 nan 0.000 0.451 157 P HA -0.188 nan 4.420 nan 0.000 0.217 157 P C 1.337 178.583 177.300 -0.090 0.000 1.150 157 P CA 1.112 64.165 63.100 -0.078 0.000 0.832 157 P CB -0.067 31.595 31.700 -0.063 0.000 0.787 158 F N 3.412 123.144 119.950 -0.363 0.000 2.014 158 F HA -0.077 4.455 4.527 0.007 0.000 0.295 158 F C -0.792 174.905 175.800 -0.172 0.000 1.145 158 F CA 1.727 59.488 58.000 -0.399 0.000 1.178 158 F CB -2.100 36.383 39.000 -0.861 0.000 0.972 158 F HN -0.041 nan 8.300 nan 0.000 0.476 159 P HA -0.136 nan 4.420 nan 0.000 0.217 159 P C 2.240 179.437 177.300 -0.171 0.000 1.151 159 P CA 1.974 64.850 63.100 -0.373 0.000 0.828 159 P CB -0.242 31.355 31.700 -0.170 0.000 0.788 160 I N -0.300 120.208 120.570 -0.104 0.000 2.226 160 I HA -0.192 3.982 4.170 0.006 0.000 0.245 160 I C 2.705 178.819 176.117 -0.003 0.000 1.100 160 I CA 1.421 62.705 61.300 -0.026 0.000 1.374 160 I CB -0.521 37.463 38.000 -0.027 0.000 1.057 160 I HN -0.135 nan 8.210 nan 0.000 0.413 161 R N 0.373 120.845 120.500 -0.047 0.000 2.148 161 R HA -0.069 4.274 4.340 0.006 0.000 0.227 161 R C 2.211 178.482 176.300 -0.049 0.000 1.103 161 R CA 0.952 57.033 56.100 -0.032 0.000 0.983 161 R CB -0.085 30.200 30.300 -0.025 0.000 0.874 161 R HN 0.283 nan 8.270 nan 0.000 0.451 162 I N -0.139 120.371 120.570 -0.100 0.000 2.252 162 I HA -0.229 3.945 4.170 0.006 0.000 0.245 162 I C 2.043 178.127 176.117 -0.056 0.000 1.102 162 I CA 1.287 62.524 61.300 -0.105 0.000 1.385 162 I CB -0.761 37.117 38.000 -0.204 0.000 1.064 162 I HN 0.066 nan 8.210 nan 0.000 0.414 163 F N 1.308 121.188 119.950 -0.117 0.000 2.146 163 F HA -0.176 4.354 4.527 0.005 0.000 0.298 163 F C 2.589 178.361 175.800 -0.046 0.000 1.096 163 F CA 1.329 59.283 58.000 -0.076 0.000 1.275 163 F CB -0.059 38.895 39.000 -0.077 0.000 1.008 163 F HN -0.083 nan 8.300 nan 0.000 0.480 164 M N -0.556 119.049 119.600 0.008 0.000 2.213 164 M HA -0.153 4.330 4.480 0.006 0.000 0.263 164 M C 2.245 178.492 176.300 -0.088 0.000 1.062 164 M CA 1.203 56.492 55.300 -0.017 0.000 1.105 164 M CB -1.402 31.217 32.600 0.032 0.000 1.385 164 M HN 0.330 nan 8.290 nan 0.000 0.417 165 L N 0.504 121.665 121.223 -0.103 0.000 2.027 165 L HA -0.127 4.216 4.340 0.006 0.000 0.206 165 L C 2.272 179.048 176.870 -0.158 0.000 1.074 165 L CA 1.362 56.141 54.840 -0.101 0.000 0.745 165 L CB -0.776 41.236 42.059 -0.078 0.000 0.898 165 L HN 0.195 nan 8.230 nan 0.000 0.433 166 L N 0.101 121.169 121.223 -0.258 0.000 2.046 166 L HA -0.065 4.278 4.340 0.006 0.000 0.208 166 L C 2.354 179.026 176.870 -0.330 0.000 1.077 166 L CA 2.053 56.706 54.840 -0.312 0.000 0.747 166 L CB -0.842 40.948 42.059 -0.448 0.000 0.896 166 L HN 0.291 nan 8.230 nan 0.000 0.432 167 A N -0.857 121.709 122.820 -0.423 0.000 2.167 167 A HA 0.299 4.623 4.320 0.006 0.000 0.214 167 A C 1.643 179.158 177.584 -0.116 0.000 1.151 167 A CA 0.629 52.501 52.037 -0.276 0.000 0.735 167 A CB -1.049 17.809 19.000 -0.236 0.000 0.802 167 A HN 0.869 nan 8.150 nan 0.000 0.467 168 G N -0.776 107.962 108.800 -0.104 0.000 2.272 168 G HA2 -0.203 3.761 3.960 0.006 0.000 0.280 168 G HA3 -0.203 3.761 3.960 0.006 0.000 0.280 168 G C -0.171 174.722 174.900 -0.012 0.000 1.067 168 G CA 0.544 45.613 45.100 -0.051 0.000 0.902 168 G HN 0.491 nan 8.290 nan 0.000 0.500 169 L N 0.433 121.663 121.223 0.010 0.000 2.346 169 L HA 0.560 4.903 4.340 0.006 0.000 0.274 169 L C -1.753 175.155 176.870 0.063 0.000 1.007 169 L CA -2.515 52.369 54.840 0.072 0.000 0.818 169 L CB 2.180 44.329 42.059 0.149 0.000 1.284 169 L HN -0.047 nan 8.230 nan 0.000 0.424 170 P HA 0.099 nan 4.420 nan 0.000 0.275 170 P C -0.109 177.228 177.300 0.061 0.000 1.227 170 P CA -0.214 62.920 63.100 0.057 0.000 0.781 170 P CB 0.888 32.622 31.700 0.057 0.000 0.906 171 E N 1.312 121.535 120.200 0.039 0.000 2.265 171 E HA -0.203 4.151 4.350 0.006 0.000 0.196 171 E C 1.048 177.671 176.600 0.040 0.000 0.996 171 E CA 1.173 57.594 56.400 0.035 0.000 0.832 171 E CB -0.037 29.675 29.700 0.021 0.000 0.756 171 E HN 0.550 nan 8.360 nan 0.000 0.491 172 E N 0.681 120.908 120.200 0.044 0.000 2.338 172 E HA -0.137 4.216 4.350 0.006 0.000 0.197 172 E C 1.032 177.669 176.600 0.062 0.000 1.007 172 E CA 0.743 57.170 56.400 0.044 0.000 0.849 172 E CB 0.078 29.802 29.700 0.040 0.000 0.774 172 E HN 0.171 nan 8.360 nan 0.000 0.506 173 D N -0.420 120.031 120.400 0.085 0.000 2.347 173 D HA 0.029 4.673 4.640 0.006 0.000 0.213 173 D C 1.558 177.889 176.300 0.052 0.000 0.985 173 D CA 0.185 54.249 54.000 0.106 0.000 0.879 173 D CB 0.055 40.970 40.800 0.193 0.000 0.919 173 D HN 0.213 nan 8.370 nan 0.000 0.526 174 I N 1.547 122.140 120.570 0.038 0.000 2.118 174 I HA -0.245 3.929 4.170 0.006 0.000 0.241 174 I C -0.583 175.547 176.117 0.022 0.000 1.070 174 I CA 1.362 62.672 61.300 0.016 0.000 1.327 174 I CB -1.281 36.728 38.000 0.016 0.000 1.034 174 I HN 0.029 nan 8.210 nan 0.000 0.405 175 P HA -0.206 nan 4.420 nan 0.000 0.216 175 P C 1.441 178.799 177.300 0.097 0.000 1.150 175 P CA 1.668 64.804 63.100 0.060 0.000 0.837 175 P CB -0.108 31.622 31.700 0.051 0.000 0.786 176 H N -0.310 118.754 119.070 -0.009 0.000 2.326 176 H HA -0.036 4.523 4.556 0.006 0.000 0.301 176 H C 1.821 177.145 175.328 -0.008 0.000 1.081 176 H CA 1.499 57.543 56.048 -0.007 0.000 1.334 176 H CB -1.010 28.733 29.762 -0.031 0.000 1.385 176 H HN -0.046 nan 8.280 nan 0.000 0.504 177 L N -0.170 120.939 121.223 -0.190 0.000 2.093 177 L HA -0.116 4.227 4.340 0.006 0.000 0.208 177 L C 2.488 179.258 176.870 -0.167 0.000 1.085 177 L CA 1.532 56.206 54.840 -0.277 0.000 0.755 177 L CB -0.379 41.519 42.059 -0.269 0.000 0.904 177 L HN 0.199 nan 8.230 nan 0.000 0.435 178 K N -0.089 120.264 120.400 -0.077 0.000 2.148 178 K HA -0.230 4.094 4.320 0.006 0.000 0.204 178 K C 2.095 178.668 176.600 -0.045 0.000 1.050 178 K CA 1.351 57.606 56.287 -0.052 0.000 0.942 178 K CB -0.526 31.966 32.500 -0.015 0.000 0.724 178 K HN 0.210 nan 8.250 nan 0.000 0.446 179 Y N 0.708 120.940 120.300 -0.113 0.000 2.145 179 Y HA -0.146 4.407 4.550 0.006 0.000 0.286 179 Y C 1.522 177.344 175.900 -0.130 0.000 1.145 179 Y CA 1.892 59.933 58.100 -0.099 0.000 1.148 179 Y CB -0.107 38.304 38.460 -0.082 0.000 0.981 179 Y HN 0.011 nan 8.280 nan 0.000 0.507 180 L N -1.176 119.926 121.223 -0.202 0.000 2.093 180 L HA -0.194 4.150 4.340 0.006 0.000 0.208 180 L C 2.335 179.063 176.870 -0.237 0.000 1.085 180 L CA 1.653 56.331 54.840 -0.269 0.000 0.755 180 L CB -0.919 40.975 42.059 -0.276 0.000 0.904 180 L HN 0.170 nan 8.230 nan 0.000 0.435 181 T N -0.891 113.554 114.554 -0.181 0.000 2.746 181 T HA -0.162 4.192 4.350 0.006 0.000 0.267 181 T C 1.391 176.042 174.700 -0.083 0.000 1.039 181 T CA 1.403 63.437 62.100 -0.110 0.000 1.142 181 T CB -0.199 68.609 68.868 -0.099 0.000 0.866 181 T HN 0.283 nan 8.240 nan 0.000 0.444 182 D N 0.884 121.204 120.400 -0.135 0.000 2.264 182 D HA -0.039 4.605 4.640 0.006 0.000 0.208 182 D C 2.251 178.475 176.300 -0.126 0.000 0.966 182 D CA 0.646 54.581 54.000 -0.107 0.000 0.864 182 D CB -0.105 40.622 40.800 -0.121 0.000 0.933 182 D HN 0.280 nan 8.370 nan 0.000 0.499 183 Q N -0.531 119.132 119.800 -0.229 0.000 2.331 183 Q HA 0.134 4.478 4.340 0.006 0.000 0.203 183 Q C 2.072 178.057 176.000 -0.024 0.000 0.944 183 Q CA 0.331 56.014 55.803 -0.200 0.000 0.892 183 Q CB -0.103 28.427 28.738 -0.345 0.000 0.983 183 Q HN 0.407 nan 8.270 nan 0.000 0.482 184 M N -0.068 119.552 119.600 0.034 0.000 2.349 184 M HA -0.069 4.415 4.480 0.006 0.000 0.266 184 M C 1.794 178.338 176.300 0.408 0.000 1.076 184 M CA 1.716 57.191 55.300 0.292 0.000 1.126 184 M CB 0.016 32.777 32.600 0.268 0.000 1.392 184 M HN 0.268 nan 8.290 nan 0.000 0.440 185 T N -2.629 112.064 114.554 0.231 0.000 3.038 185 T HA 0.173 4.527 4.350 0.006 0.000 0.244 185 T C 1.068 175.894 174.700 0.210 0.000 1.016 185 T CA -0.138 62.078 62.100 0.193 0.000 1.098 185 T CB 0.187 69.127 68.868 0.120 0.000 0.954 185 T HN 0.223 nan 8.240 nan 0.000 0.469 186 R N 2.266 122.853 120.500 0.146 0.000 2.681 186 R HA 0.350 4.693 4.340 0.006 0.000 0.277 186 R C -2.983 173.356 176.300 0.065 0.000 1.563 186 R CA -1.824 54.376 56.100 0.167 0.000 1.673 186 R CB 1.224 31.600 30.300 0.126 0.000 1.258 186 R HN 0.345 nan 8.270 nan 0.000 0.650 187 P HA -0.059 nan 4.420 nan 0.000 0.264 187 P C -0.227 177.039 177.300 -0.057 0.000 1.183 187 P CA 0.324 63.385 63.100 -0.065 0.000 0.763 187 P CB 0.738 32.364 31.700 -0.122 0.000 0.807 188 D N 0.996 121.368 120.400 -0.046 0.000 2.369 188 D HA 0.157 4.801 4.640 0.006 0.000 0.211 188 D C 1.370 177.663 176.300 -0.011 0.000 1.077 188 D CA 0.358 54.350 54.000 -0.013 0.000 0.842 188 D CB -0.100 40.709 40.800 0.016 0.000 0.947 188 D HN 0.568 nan 8.370 nan 0.000 0.509 189 G N 0.235 109.019 108.800 -0.027 0.000 2.307 189 G HA2 -0.358 3.606 3.960 0.006 0.000 0.210 189 G HA3 -0.358 3.606 3.960 0.006 0.000 0.210 189 G C 1.409 176.312 174.900 0.005 0.000 1.005 189 G CA 0.602 45.691 45.100 -0.018 0.000 0.634 189 G HN 0.573 nan 8.290 nan 0.000 0.496 190 S N -0.146 115.573 115.700 0.031 0.000 2.370 190 S HA 0.226 4.699 4.470 0.006 0.000 0.226 190 S C 1.166 175.801 174.600 0.058 0.000 1.033 190 S CA 1.605 59.845 58.200 0.067 0.000 1.011 190 S CB -0.043 63.247 63.200 0.150 0.000 0.852 190 S HN 0.569 nan 8.310 nan 0.000 0.457 191 M N 1.893 121.511 119.600 0.030 0.000 2.464 191 M HA 0.358 4.841 4.480 0.006 0.000 0.308 191 M C -0.188 176.109 176.300 -0.005 0.000 1.127 191 M CA -0.602 54.706 55.300 0.013 0.000 0.913 191 M CB 2.510 35.109 32.600 -0.002 0.000 1.689 191 M HN 0.319 nan 8.290 nan 0.000 0.445 192 T N -1.193 113.365 114.554 0.006 0.000 2.788 192 T HA 0.209 4.562 4.350 0.006 0.000 0.287 192 T C 0.758 175.488 174.700 0.050 0.000 1.007 192 T CA -0.474 61.646 62.100 0.035 0.000 1.005 192 T CB 0.672 69.569 68.868 0.048 0.000 1.012 192 T HN 0.595 nan 8.240 nan 0.000 0.530 193 F N 1.412 121.359 119.950 -0.004 0.000 2.095 193 F HA 0.019 4.549 4.527 0.006 0.000 0.298 193 F C 2.562 178.336 175.800 -0.044 0.000 1.104 193 F CA 1.812 59.821 58.000 0.016 0.000 1.232 193 F CB -1.046 38.011 39.000 0.096 0.000 0.987 193 F HN 0.711 nan 8.300 nan 0.000 0.475 194 A N 0.084 122.957 122.820 0.089 0.000 1.908 194 A HA -0.250 4.073 4.320 0.006 0.000 0.218 194 A C 2.102 179.592 177.584 -0.158 0.000 1.181 194 A CA 2.085 54.099 52.037 -0.038 0.000 0.627 194 A CB -0.998 18.045 19.000 0.072 0.000 0.818 194 A HN 0.596 nan 8.150 nan 0.000 0.445 195 E N -0.557 119.582 120.200 -0.102 0.000 2.150 195 E HA -0.018 4.336 4.350 0.006 0.000 0.193 195 E C 2.265 178.781 176.600 -0.140 0.000 0.985 195 E CA 0.846 57.196 56.400 -0.085 0.000 0.814 195 E CB -0.231 29.452 29.700 -0.028 0.000 0.752 195 E HN 0.638 nan 8.360 nan 0.000 0.466 196 A N 1.482 124.167 122.820 -0.226 0.000 1.873 196 A HA -0.200 4.124 4.320 0.006 0.000 0.215 196 A C 2.047 179.411 177.584 -0.367 0.000 1.186 196 A CA 1.442 53.319 52.037 -0.267 0.000 0.616 196 A CB -0.320 18.503 19.000 -0.295 0.000 0.823 196 A HN 0.052 nan 8.150 nan 0.000 0.442 197 K N -0.584 119.453 120.400 -0.605 0.000 2.026 197 K HA -0.193 4.130 4.320 0.006 0.000 0.208 197 K C 1.859 178.076 176.600 -0.638 0.000 1.048 197 K CA 1.583 57.412 56.287 -0.763 0.000 0.929 197 K CB -0.151 31.708 32.500 -1.067 0.000 0.713 197 K HN 0.305 nan 8.250 nan 0.000 0.439 198 E N 0.366 120.344 120.200 -0.370 0.000 2.110 198 E HA -0.160 4.193 4.350 0.006 0.000 0.193 198 E C 1.854 178.438 176.600 -0.028 0.000 0.988 198 E CA 1.246 57.569 56.400 -0.127 0.000 0.804 198 E CB -0.266 29.406 29.700 -0.047 0.000 0.745 198 E HN 0.446 nan 8.360 nan 0.000 0.458 199 A N 0.870 123.658 122.820 -0.054 0.000 1.969 199 A HA -0.084 4.239 4.320 0.006 0.000 0.218 199 A C 2.291 179.918 177.584 0.071 0.000 1.169 199 A CA 0.775 52.839 52.037 0.044 0.000 0.635 199 A CB -0.494 18.534 19.000 0.046 0.000 0.810 199 A HN 0.236 nan 8.150 nan 0.000 0.445 200 L N -1.651 119.545 121.223 -0.046 0.000 2.072 200 L HA -0.124 4.219 4.340 0.006 0.000 0.205 200 L C 2.430 179.445 176.870 0.241 0.000 1.079 200 L CA 1.210 56.071 54.840 0.034 0.000 0.752 200 L CB -0.381 41.637 42.059 -0.068 0.000 0.906 200 L HN 0.456 nan 8.230 nan 0.000 0.436 201 Y N 0.135 120.497 120.300 0.103 0.000 2.165 201 Y HA -0.324 4.230 4.550 0.006 0.000 0.286 201 Y C 2.442 178.402 175.900 0.101 0.000 1.155 201 Y CA 1.341 59.498 58.100 0.096 0.000 1.164 201 Y CB -0.999 37.486 38.460 0.042 0.000 0.978 201 Y HN 0.353 nan 8.280 nan 0.000 0.513 202 D N -0.976 119.584 120.400 0.268 0.000 2.116 202 D HA -0.279 4.365 4.640 0.006 0.000 0.193 202 D C 2.203 178.616 176.300 0.189 0.000 0.998 202 D CA 1.503 55.613 54.000 0.183 0.000 0.836 202 D CB -0.574 40.322 40.800 0.159 0.000 0.951 202 D HN 0.371 nan 8.370 nan 0.000 0.449 203 Y N 0.530 120.907 120.300 0.128 0.000 2.128 203 Y HA -0.136 4.417 4.550 0.006 0.000 0.284 203 Y C 2.096 178.056 175.900 0.100 0.000 1.154 203 Y CA 1.660 59.833 58.100 0.120 0.000 1.149 203 Y CB -0.298 38.258 38.460 0.161 0.000 0.976 203 Y HN 0.033 nan 8.280 nan 0.000 0.505 204 L N -0.466 120.898 121.223 0.236 0.000 2.217 204 L HA -0.150 4.194 4.340 0.006 0.000 0.211 204 L C 2.309 179.184 176.870 0.008 0.000 1.107 204 L CA 0.656 55.553 54.840 0.096 0.000 0.783 204 L CB -0.488 41.703 42.059 0.220 0.000 0.919 204 L HN 0.301 nan 8.230 nan 0.000 0.442 205 I N 0.614 121.200 120.570 0.026 0.000 2.094 205 I HA -0.312 3.861 4.170 0.006 0.000 0.236 205 I C -0.198 175.900 176.117 -0.032 0.000 1.016 205 I CA 1.954 63.252 61.300 -0.004 0.000 1.294 205 I CB -1.844 36.161 38.000 0.008 0.000 1.006 205 I HN 0.256 nan 8.210 nan 0.000 0.397 206 P HA -0.148 nan 4.420 nan 0.000 0.216 206 P C 1.850 179.108 177.300 -0.071 0.000 1.150 206 P CA 1.754 64.818 63.100 -0.060 0.000 0.837 206 P CB -0.205 31.450 31.700 -0.075 0.000 0.786 207 I N -0.850 119.658 120.570 -0.104 0.000 2.179 207 I HA -0.231 3.943 4.170 0.006 0.000 0.242 207 I C 2.578 178.665 176.117 -0.049 0.000 1.088 207 I CA 1.425 62.670 61.300 -0.093 0.000 1.357 207 I CB -0.788 37.130 38.000 -0.137 0.000 1.051 207 I HN -0.161 nan 8.210 nan 0.000 0.409 208 I N 0.648 121.198 120.570 -0.034 0.000 2.163 208 I HA -0.301 3.873 4.170 0.006 0.000 0.243 208 I C 2.704 178.810 176.117 -0.019 0.000 1.085 208 I CA 1.425 62.715 61.300 -0.016 0.000 1.347 208 I CB -0.346 37.649 38.000 -0.008 0.000 1.044 208 I HN 0.248 nan 8.210 nan 0.000 0.408 209 E N 0.722 120.908 120.200 -0.024 0.000 2.058 209 E HA -0.267 4.087 4.350 0.006 0.000 0.194 209 E C 2.103 178.689 176.600 -0.022 0.000 0.997 209 E CA 1.452 57.839 56.400 -0.022 0.000 0.801 209 E CB -0.278 29.408 29.700 -0.023 0.000 0.746 209 E HN 0.304 nan 8.360 nan 0.000 0.450 210 Q N 0.316 120.099 119.800 -0.028 0.000 2.084 210 Q HA -0.114 4.229 4.340 0.006 0.000 0.202 210 Q C 2.013 178.000 176.000 -0.022 0.000 0.978 210 Q CA 1.469 57.256 55.803 -0.027 0.000 0.844 210 Q CB -0.057 28.661 28.738 -0.034 0.000 0.898 210 Q HN 0.282 nan 8.270 nan 0.000 0.426 211 R N -0.628 119.859 120.500 -0.022 0.000 2.275 211 R HA 0.057 4.401 4.340 0.006 0.000 0.199 211 R C 2.239 178.531 176.300 -0.013 0.000 0.989 211 R CA 0.259 56.348 56.100 -0.018 0.000 1.016 211 R CB 0.060 30.350 30.300 -0.017 0.000 0.918 211 R HN 0.117 nan 8.270 nan 0.000 0.473 212 R N 0.231 120.724 120.500 -0.012 0.000 2.090 212 R HA -0.038 4.305 4.340 0.006 0.000 0.228 212 R C 2.076 178.369 176.300 -0.010 0.000 1.110 212 R CA 0.916 57.011 56.100 -0.009 0.000 0.973 212 R CB 0.143 30.438 30.300 -0.008 0.000 0.869 212 R HN 0.117 nan 8.270 nan 0.000 0.440 213 Q N 0.536 120.329 119.800 -0.012 0.000 2.083 213 Q HA -0.026 4.317 4.340 0.006 0.000 0.198 213 Q C 0.238 176.231 176.000 -0.012 0.000 0.969 213 Q CA 1.379 57.174 55.803 -0.012 0.000 0.838 213 Q CB 0.305 29.035 28.738 -0.013 0.000 0.900 213 Q HN 0.141 nan 8.270 nan 0.000 0.436 214 K N 0.945 121.336 120.400 -0.013 0.000 2.679 214 K HA 0.329 4.653 4.320 0.006 0.000 0.188 214 K C -2.589 174.003 176.600 -0.014 0.000 1.055 214 K CA -1.590 54.689 56.287 -0.013 0.000 1.006 214 K CB 1.556 34.047 32.500 -0.014 0.000 1.317 214 K HN -0.059 nan 8.250 nan 0.000 0.584 215 P HA -0.048 nan 4.420 nan 0.000 0.264 215 P C 0.092 177.384 177.300 -0.014 0.000 1.183 215 P CA 0.183 63.276 63.100 -0.013 0.000 0.763 215 P CB 1.068 32.761 31.700 -0.011 0.000 0.807 216 G N 0.951 109.741 108.800 -0.017 0.000 3.212 216 G HA2 0.459 4.422 3.960 0.006 0.000 0.188 216 G HA3 0.459 4.422 3.960 0.006 0.000 0.188 216 G C 0.426 175.313 174.900 -0.021 0.000 1.254 216 G CA -0.159 44.929 45.100 -0.019 0.000 0.957 216 G HN 0.390 nan 8.290 nan 0.000 0.596 217 T N -1.495 113.043 114.554 -0.025 0.000 3.023 217 T HA 0.178 4.532 4.350 0.006 0.000 0.253 217 T C 0.533 175.210 174.700 -0.039 0.000 1.038 217 T CA 0.510 62.593 62.100 -0.029 0.000 0.962 217 T CB -0.144 68.707 68.868 -0.028 0.000 1.018 217 T HN 0.572 nan 8.240 nan 0.000 0.521 218 D N 1.329 121.702 120.400 -0.044 0.000 2.377 218 D HA 0.357 5.000 4.640 0.006 0.000 0.245 218 D C 1.441 177.704 176.300 -0.062 0.000 1.196 218 D CA -0.098 53.864 54.000 -0.064 0.000 0.962 218 D CB 1.349 42.112 40.800 -0.061 0.000 1.127 218 D HN 0.109 nan 8.370 nan 0.000 0.471 219 A N 0.736 123.499 122.820 -0.095 0.000 1.898 219 A HA -0.108 4.215 4.320 0.006 0.000 0.216 219 A C 2.412 179.982 177.584 -0.024 0.000 1.181 219 A CA 0.980 52.973 52.037 -0.073 0.000 0.620 219 A CB -0.769 18.143 19.000 -0.147 0.000 0.819 219 A HN 0.646 nan 8.150 nan 0.000 0.442 220 I N -0.310 120.249 120.570 -0.019 0.000 2.179 220 I HA -0.235 3.939 4.170 0.006 0.000 0.242 220 I C 2.700 178.819 176.117 0.004 0.000 1.088 220 I CA 1.466 62.772 61.300 0.010 0.000 1.357 220 I CB -0.359 37.653 38.000 0.019 0.000 1.051 220 I HN 0.216 nan 8.210 nan 0.000 0.409 221 S N 0.781 116.476 115.700 -0.009 0.000 2.370 221 S HA -0.127 4.347 4.470 0.006 0.000 0.226 221 S C 2.000 176.598 174.600 -0.004 0.000 1.033 221 S CA 1.152 59.346 58.200 -0.009 0.000 1.011 221 S CB -0.186 63.005 63.200 -0.016 0.000 0.852 221 S HN 0.264 nan 8.310 nan 0.000 0.457 222 I N 1.095 121.661 120.570 -0.006 0.000 2.252 222 I HA -0.069 4.104 4.170 0.006 0.000 0.245 222 I C 2.280 178.404 176.117 0.011 0.000 1.102 222 I CA 0.929 62.228 61.300 -0.002 0.000 1.385 222 I CB -1.481 36.516 38.000 -0.006 0.000 1.064 222 I HN 0.151 nan 8.210 nan 0.000 0.414 223 V N 1.248 121.175 119.914 0.021 0.000 2.270 223 V HA -0.191 3.933 4.120 0.006 0.000 0.245 223 V C 2.782 178.898 176.094 0.037 0.000 1.043 223 V CA 1.743 64.067 62.300 0.041 0.000 1.014 223 V CB -1.001 30.856 31.823 0.056 0.000 0.645 223 V HN 0.436 nan 8.190 nan 0.000 0.447 224 A N 0.035 122.871 122.820 0.026 0.000 1.972 224 A HA -0.172 4.152 4.320 0.006 0.000 0.219 224 A C 1.813 179.405 177.584 0.014 0.000 1.169 224 A CA 1.758 53.807 52.037 0.020 0.000 0.635 224 A CB -0.442 18.564 19.000 0.011 0.000 0.810 224 A HN 0.626 nan 8.150 nan 0.000 0.446 225 N N -0.066 118.639 118.700 0.008 0.000 2.235 225 N HA 0.100 4.844 4.740 0.006 0.000 0.209 225 N C 0.757 176.268 175.510 0.002 0.000 1.122 225 N CA 0.558 53.610 53.050 0.003 0.000 0.845 225 N CB 0.466 38.951 38.487 -0.003 0.000 1.004 225 N HN 0.410 nan 8.380 nan 0.000 0.499 226 G N 0.307 109.111 108.800 0.008 0.000 2.616 226 G HA2 0.285 4.248 3.960 0.006 0.000 0.268 226 G HA3 0.285 4.248 3.960 0.006 0.000 0.268 226 G C -0.252 174.641 174.900 -0.011 0.000 1.213 226 G CA -0.190 44.910 45.100 0.000 0.000 0.926 226 G HN 0.105 nan 8.290 nan 0.000 0.523 227 Q N -1.476 118.306 119.800 -0.031 0.000 2.345 227 Q HA 0.491 4.834 4.340 0.006 0.000 0.268 227 Q C -0.766 175.174 176.000 -0.100 0.000 1.054 227 Q CA -0.889 54.882 55.803 -0.053 0.000 0.835 227 Q CB 2.744 31.454 28.738 -0.048 0.000 1.339 227 Q HN 0.469 nan 8.270 nan 0.000 0.447 228 V N 0.252 120.072 119.914 -0.158 0.000 2.293 228 V HA 0.389 4.512 4.120 0.006 0.000 0.275 228 V C -0.514 175.439 176.094 -0.235 0.000 1.021 228 V CA -1.094 61.027 62.300 -0.299 0.000 0.815 228 V CB 0.667 32.119 31.823 -0.619 0.000 1.025 228 V HN 0.816 nan 8.190 nan 0.000 0.448 229 N N 4.003 122.597 118.700 -0.176 0.000 2.667 229 N HA -0.184 4.560 4.740 0.006 0.000 0.263 229 N C 1.339 176.794 175.510 -0.093 0.000 1.038 229 N CA 1.825 54.801 53.050 -0.122 0.000 0.749 229 N CB -1.192 37.223 38.487 -0.120 0.000 0.892 229 N HN 1.848 nan 8.380 nan 0.000 0.546 230 G N -1.694 107.059 108.800 -0.078 0.000 2.205 230 G HA2 -0.388 3.575 3.960 0.006 0.000 0.261 230 G HA3 -0.388 3.575 3.960 0.006 0.000 0.261 230 G C 0.145 175.015 174.900 -0.051 0.000 0.980 230 G CA 1.006 46.072 45.100 -0.057 0.000 0.632 230 G HN 0.927 nan 8.290 nan 0.000 0.533 231 R N -0.369 120.095 120.500 -0.060 0.000 2.892 231 R HA 0.786 5.130 4.340 0.006 0.000 0.265 231 R C -3.191 173.086 176.300 -0.038 0.000 1.025 231 R CA -2.513 53.562 56.100 -0.041 0.000 0.982 231 R CB 0.382 30.663 30.300 -0.031 0.000 1.185 231 R HN 0.078 nan 8.270 nan 0.000 0.484 232 P HA 0.098 nan 4.420 nan 0.000 0.271 232 P C -0.310 176.994 177.300 0.006 0.000 1.220 232 P CA -0.248 62.847 63.100 -0.009 0.000 0.768 232 P CB 0.510 32.208 31.700 -0.003 0.000 0.848 233 I N 2.850 123.430 120.570 0.017 0.000 2.754 233 I HA 0.037 4.211 4.170 0.006 0.000 0.285 233 I C 0.902 177.052 176.117 0.054 0.000 1.166 233 I CA 0.207 61.545 61.300 0.063 0.000 1.417 233 I CB 0.786 38.837 38.000 0.085 0.000 1.382 233 I HN 0.419 nan 8.210 nan 0.000 0.588 234 T N 2.302 116.896 114.554 0.068 0.000 2.816 234 T HA 0.183 4.536 4.350 0.006 0.000 0.282 234 T C 1.095 175.807 174.700 0.019 0.000 0.993 234 T CA -0.448 61.673 62.100 0.036 0.000 0.994 234 T CB 1.473 70.360 68.868 0.032 0.000 1.025 234 T HN 0.656 nan 8.240 nan 0.000 0.529 235 S N 0.421 116.121 115.700 -0.001 0.000 2.359 235 S HA -0.153 4.321 4.470 0.006 0.000 0.224 235 S C 1.715 176.289 174.600 -0.043 0.000 1.035 235 S CA 1.739 59.928 58.200 -0.017 0.000 1.018 235 S CB -0.721 62.466 63.200 -0.023 0.000 0.876 235 S HN 0.984 nan 8.310 nan 0.000 0.448 236 D N 0.875 121.243 120.400 -0.055 0.000 2.092 236 D HA -0.155 4.488 4.640 0.006 0.000 0.193 236 D C 1.929 178.162 176.300 -0.112 0.000 0.994 236 D CA 1.470 55.409 54.000 -0.101 0.000 0.828 236 D CB -0.151 40.600 40.800 -0.080 0.000 0.963 236 D HN 0.454 nan 8.370 nan 0.000 0.450 237 E N -0.288 119.884 120.200 -0.048 0.000 2.077 237 E HA -0.157 4.196 4.350 0.006 0.000 0.193 237 E C 2.153 178.749 176.600 -0.007 0.000 0.989 237 E CA 0.944 57.324 56.400 -0.034 0.000 0.800 237 E CB -0.195 29.564 29.700 0.098 0.000 0.746 237 E HN 0.410 nan 8.360 nan 0.000 0.452 238 A N 1.696 124.524 122.820 0.014 0.000 1.933 238 A HA -0.222 4.101 4.320 0.006 0.000 0.218 238 A C 2.066 179.654 177.584 0.006 0.000 1.175 238 A CA 1.509 53.564 52.037 0.030 0.000 0.628 238 A CB -0.360 18.655 19.000 0.025 0.000 0.814 238 A HN 0.069 nan 8.150 nan 0.000 0.444 239 K N -0.246 120.119 120.400 -0.059 0.000 2.057 239 K HA -0.136 4.187 4.320 0.006 0.000 0.206 239 K C 2.097 178.635 176.600 -0.104 0.000 1.050 239 K CA 1.417 57.639 56.287 -0.107 0.000 0.935 239 K CB -0.166 32.185 32.500 -0.248 0.000 0.715 239 K HN 0.427 nan 8.250 nan 0.000 0.439 240 R N 0.031 120.441 120.500 -0.149 0.000 2.189 240 R HA -0.001 4.342 4.340 0.006 0.000 0.218 240 R C 2.280 178.684 176.300 0.174 0.000 1.074 240 R CA 1.202 57.333 56.100 0.050 0.000 0.991 240 R CB -0.119 30.155 30.300 -0.043 0.000 0.883 240 R HN 0.317 nan 8.270 nan 0.000 0.457 241 M N -0.467 119.179 119.600 0.077 0.000 2.248 241 M HA -0.091 4.392 4.480 0.006 0.000 0.265 241 M C 1.770 178.112 176.300 0.069 0.000 1.079 241 M CA 1.374 56.720 55.300 0.077 0.000 1.150 241 M CB 0.074 32.728 32.600 0.091 0.000 1.366 241 M HN 0.185 nan 8.290 nan 0.000 0.433 242 C N 0.767 120.121 119.300 0.090 0.000 2.429 242 C HA -0.063 4.400 4.460 0.006 0.000 0.277 242 C C 2.776 177.816 174.990 0.083 0.000 1.262 242 C CA 1.223 60.304 59.018 0.105 0.000 1.733 242 C CB -1.835 25.976 27.740 0.117 0.000 2.010 242 C HN 0.811 nan 8.230 nan 0.000 0.483 243 G N 0.003 108.879 108.800 0.127 0.000 2.422 243 G HA2 -0.169 3.794 3.960 0.006 0.000 0.218 243 G HA3 -0.169 3.794 3.960 0.006 0.000 0.218 243 G C 1.595 176.157 174.900 -0.563 0.000 1.146 243 G CA 0.434 45.551 45.100 0.028 0.000 0.769 243 G HN 0.482 nan 8.290 nan 0.000 0.547 244 L N 0.208 121.034 121.223 -0.662 0.000 2.056 244 L HA 0.096 4.439 4.340 0.006 0.000 0.207 244 L C 2.760 179.399 176.870 -0.386 0.000 1.078 244 L CA 1.291 55.651 54.840 -0.801 0.000 0.749 244 L CB -0.516 41.333 42.059 -0.350 0.000 0.901 244 L HN 0.228 nan 8.230 nan 0.000 0.433 245 L N -0.558 120.554 121.223 -0.185 0.000 2.046 245 L HA -0.265 4.078 4.340 0.006 0.000 0.208 245 L C 2.667 179.373 176.870 -0.273 0.000 1.077 245 L CA 1.023 55.809 54.840 -0.089 0.000 0.747 245 L CB -0.389 41.760 42.059 0.151 0.000 0.896 245 L HN 0.299 nan 8.230 nan 0.000 0.432 246 L N -1.292 119.838 121.223 -0.155 0.000 2.056 246 L HA -0.173 4.171 4.340 0.006 0.000 0.207 246 L C 2.571 179.259 176.870 -0.303 0.000 1.078 246 L CA 0.872 55.601 54.840 -0.185 0.000 0.749 246 L CB -0.828 41.211 42.059 -0.034 0.000 0.901 246 L HN 0.084 nan 8.230 nan 0.000 0.433 247 V N 0.818 120.560 119.914 -0.287 0.000 2.295 247 V HA -0.215 3.908 4.120 0.006 0.000 0.246 247 V C 2.703 178.669 176.094 -0.213 0.000 1.049 247 V CA 2.126 64.292 62.300 -0.223 0.000 1.024 247 V CB -1.239 30.453 31.823 -0.218 0.000 0.648 247 V HN 0.570 nan 8.190 nan 0.000 0.447 248 G N -0.227 108.417 108.800 -0.261 0.000 2.422 248 G HA2 -0.132 3.831 3.960 0.006 0.000 0.218 248 G HA3 -0.132 3.831 3.960 0.006 0.000 0.218 248 G C 1.524 176.224 174.900 -0.334 0.000 1.146 248 G CA 0.847 45.813 45.100 -0.222 0.000 0.769 248 G HN 0.610 nan 8.290 nan 0.000 0.547 249 G N -0.185 108.225 108.800 -0.651 0.000 2.650 249 G HA2 0.176 4.139 3.960 0.006 0.000 0.214 249 G HA3 0.176 4.139 3.960 0.006 0.000 0.214 249 G C 1.226 175.877 174.900 -0.414 0.000 1.136 249 G CA 0.216 44.828 45.100 -0.813 0.000 0.789 249 G HN 0.336 nan 8.290 nan 0.000 0.536 250 L N -0.562 120.493 121.223 -0.279 0.000 2.766 250 L HA 0.404 4.747 4.340 0.006 0.000 0.242 250 L C 1.229 178.044 176.870 -0.092 0.000 1.136 250 L CA 0.573 55.323 54.840 -0.149 0.000 0.933 250 L CB 1.129 43.113 42.059 -0.125 0.000 1.241 250 L HN 0.029 nan 8.230 nan 0.000 0.522 251 D N -2.200 118.153 120.400 -0.078 0.000 2.871 251 D HA -0.031 4.613 4.640 0.006 0.000 0.291 251 D C 2.045 178.348 176.300 0.005 0.000 1.150 251 D CA 1.321 55.303 54.000 -0.029 0.000 0.999 251 D CB 0.396 41.188 40.800 -0.012 0.000 1.452 251 D HN 0.144 nan 8.370 nan 0.000 0.465 252 T N -0.665 113.897 114.554 0.012 0.000 2.614 252 T HA -0.123 4.231 4.350 0.006 0.000 0.263 252 T C 2.083 176.848 174.700 0.109 0.000 1.055 252 T CA 1.891 64.023 62.100 0.052 0.000 1.162 252 T CB -1.033 67.852 68.868 0.028 0.000 0.863 252 T HN -0.038 nan 8.240 nan 0.000 0.414 253 V N 1.695 121.662 119.914 0.089 0.000 2.332 253 V HA -0.157 3.966 4.120 0.006 0.000 0.248 253 V C 2.992 179.194 176.094 0.180 0.000 1.055 253 V CA 1.493 63.892 62.300 0.164 0.000 1.038 253 V CB -0.980 30.909 31.823 0.110 0.000 0.651 253 V HN 0.397 nan 8.190 nan 0.000 0.450 254 V N 0.734 120.700 119.914 0.087 0.000 2.252 254 V HA -0.306 3.817 4.120 0.006 0.000 0.249 254 V C 2.298 178.420 176.094 0.046 0.000 1.056 254 V CA 2.472 64.804 62.300 0.054 0.000 1.022 254 V CB -0.777 31.046 31.823 -0.002 0.000 0.641 254 V HN 0.612 nan 8.190 nan 0.000 0.445 255 N N -0.993 117.728 118.700 0.035 0.000 2.300 255 N HA -0.093 4.650 4.740 0.006 0.000 0.179 255 N C 1.765 177.236 175.510 -0.066 0.000 1.016 255 N CA 1.230 54.233 53.050 -0.078 0.000 0.876 255 N CB -0.238 38.232 38.487 -0.027 0.000 0.979 255 N HN 0.508 nan 8.380 nan 0.000 0.432 256 F N 2.354 122.346 119.950 0.070 0.000 2.134 256 F HA -0.071 4.460 4.527 0.006 0.000 0.299 256 F C 2.165 178.038 175.800 0.120 0.000 1.097 256 F CA 1.034 59.141 58.000 0.178 0.000 1.264 256 F CB -0.363 38.710 39.000 0.122 0.000 1.001 256 F HN -0.090 nan 8.300 nan 0.000 0.479 257 L N -0.796 120.491 121.223 0.107 0.000 2.042 257 L HA -0.271 4.072 4.340 0.006 0.000 0.210 257 L C 2.567 179.415 176.870 -0.038 0.000 1.076 257 L CA 1.532 56.423 54.840 0.085 0.000 0.749 257 L CB -0.987 41.283 42.059 0.353 0.000 0.893 257 L HN 0.088 nan 8.230 nan 0.000 0.432 258 S N -0.437 115.249 115.700 -0.024 0.000 2.359 258 S HA -0.154 4.320 4.470 0.006 0.000 0.224 258 S C 1.775 176.134 174.600 -0.401 0.000 1.035 258 S CA 1.360 59.477 58.200 -0.138 0.000 1.018 258 S CB -0.347 62.747 63.200 -0.176 0.000 0.876 258 S HN 0.218 nan 8.310 nan 0.000 0.448 259 F N 1.960 121.665 119.950 -0.408 0.000 2.126 259 F HA -0.085 4.445 4.527 0.005 0.000 0.299 259 F C 2.785 178.030 175.800 -0.925 0.000 1.096 259 F CA 0.847 58.464 58.000 -0.637 0.000 1.255 259 F CB -0.953 37.647 39.000 -0.667 0.000 0.997 259 F HN 0.108 nan 8.300 nan 0.000 0.479 260 S N -0.643 114.650 115.700 -0.678 0.000 2.371 260 S HA -0.127 4.347 4.470 0.006 0.000 0.224 260 S C 2.092 176.477 174.600 -0.357 0.000 1.029 260 S CA 0.972 58.824 58.200 -0.581 0.000 0.978 260 S CB -0.159 62.737 63.200 -0.506 0.000 0.833 260 S HN 0.183 nan 8.310 nan 0.000 0.466 261 M N 1.071 120.392 119.600 -0.465 0.000 2.288 261 M HA 0.035 4.519 4.480 0.006 0.000 0.266 261 M C 2.137 178.221 176.300 -0.359 0.000 1.072 261 M CA 0.973 55.937 55.300 -0.560 0.000 1.132 261 M CB -1.063 30.743 32.600 -1.322 0.000 1.386 261 M HN 0.423 nan 8.290 nan 0.000 0.432 262 E N 0.167 120.172 120.200 -0.324 0.000 2.051 262 E HA -0.233 4.121 4.350 0.006 0.000 0.192 262 E C 1.961 178.490 176.600 -0.118 0.000 0.991 262 E CA 1.248 57.547 56.400 -0.168 0.000 0.799 262 E CB -0.170 29.479 29.700 -0.084 0.000 0.748 262 E HN 0.353 nan 8.360 nan 0.000 0.449 263 F N 1.466 121.234 119.950 -0.303 0.000 2.075 263 F HA -0.172 4.360 4.527 0.008 0.000 0.297 263 F C 1.939 177.646 175.800 -0.155 0.000 1.113 263 F CA 1.489 59.362 58.000 -0.212 0.000 1.218 263 F CB -0.355 38.485 39.000 -0.267 0.000 0.984 263 F HN -0.004 nan 8.300 nan 0.000 0.472 264 L N 0.205 121.296 121.223 -0.220 0.000 2.083 264 L HA -0.191 4.152 4.340 0.006 0.000 0.209 264 L C 2.795 179.373 176.870 -0.487 0.000 1.083 264 L CA 1.114 55.761 54.840 -0.321 0.000 0.752 264 L CB -1.268 40.778 42.059 -0.023 0.000 0.899 264 L HN 0.300 nan 8.230 nan 0.000 0.433 265 A N -0.066 122.547 122.820 -0.345 0.000 2.019 265 A HA -0.189 4.135 4.320 0.006 0.000 0.219 265 A C 2.215 179.613 177.584 -0.310 0.000 1.164 265 A CA 1.497 53.316 52.037 -0.364 0.000 0.644 265 A CB -0.254 18.730 19.000 -0.028 0.000 0.805 265 A HN 0.349 nan 8.150 nan 0.000 0.449 266 K N -0.955 119.262 120.400 -0.306 0.000 2.393 266 K HA 0.140 4.463 4.320 0.006 0.000 0.193 266 K C 0.190 176.603 176.600 -0.312 0.000 1.026 266 K CA 0.428 56.569 56.287 -0.242 0.000 1.064 266 K CB 0.336 32.738 32.500 -0.162 0.000 0.833 266 K HN 0.230 nan 8.250 nan 0.000 0.521 267 S N 1.062 116.487 115.700 -0.458 0.000 2.279 267 S HA 0.261 4.734 4.470 0.006 0.000 0.176 267 S C -2.342 172.119 174.600 -0.232 0.000 1.554 267 S CA -1.695 56.277 58.200 -0.380 0.000 1.242 267 S CB 0.646 63.389 63.200 -0.762 0.000 1.163 267 S HN -0.115 nan 8.310 nan 0.000 0.449 268 P HA -0.146 nan 4.420 nan 0.000 0.216 268 P C 1.097 178.345 177.300 -0.088 0.000 1.150 268 P CA 1.254 64.269 63.100 -0.142 0.000 0.843 268 P CB 0.213 31.847 31.700 -0.110 0.000 0.787 269 E N -1.796 118.357 120.200 -0.078 0.000 2.106 269 E HA -0.207 4.147 4.350 0.006 0.000 0.192 269 E C 1.899 178.404 176.600 -0.158 0.000 0.984 269 E CA 0.991 57.319 56.400 -0.119 0.000 0.806 269 E CB -0.453 29.149 29.700 -0.164 0.000 0.750 269 E HN 0.475 nan 8.360 nan 0.000 0.458 270 H N 0.040 119.073 119.070 -0.061 0.000 2.395 270 H HA 0.041 4.601 4.556 0.005 0.000 0.299 270 H C 2.077 177.516 175.328 0.185 0.000 1.070 270 H CA 1.096 57.188 56.048 0.073 0.000 1.356 270 H CB 0.153 29.950 29.762 0.057 0.000 1.401 270 H HN 0.002 nan 8.280 nan 0.000 0.524 271 R N 0.403 120.981 120.500 0.130 0.000 2.073 271 R HA -0.183 4.160 4.340 0.006 0.000 0.234 271 R C 2.294 178.643 176.300 0.082 0.000 1.134 271 R CA 1.501 57.650 56.100 0.082 0.000 0.952 271 R CB -0.313 29.947 30.300 -0.068 0.000 0.850 271 R HN 0.448 nan 8.270 nan 0.000 0.433 272 Q N 1.267 121.086 119.800 0.032 0.000 2.112 272 Q HA -0.259 4.085 4.340 0.006 0.000 0.206 272 Q C 2.029 178.065 176.000 0.059 0.000 0.987 272 Q CA 1.935 57.756 55.803 0.029 0.000 0.858 272 Q CB -0.014 28.722 28.738 -0.003 0.000 0.905 272 Q HN 0.420 nan 8.270 nan 0.000 0.420 273 E N -0.089 120.166 120.200 0.091 0.000 2.077 273 E HA -0.184 4.170 4.350 0.006 0.000 0.193 273 E C 2.002 178.688 176.600 0.145 0.000 0.989 273 E CA 1.120 57.597 56.400 0.130 0.000 0.800 273 E CB -0.069 29.746 29.700 0.191 0.000 0.746 273 E HN 0.480 nan 8.360 nan 0.000 0.452 274 L N 0.319 121.643 121.223 0.169 0.000 2.240 274 L HA -0.043 4.300 4.340 0.006 0.000 0.211 274 L C 2.386 179.300 176.870 0.072 0.000 1.106 274 L CA 0.318 55.216 54.840 0.096 0.000 0.793 274 L CB -0.174 41.935 42.059 0.084 0.000 0.927 274 L HN 0.205 nan 8.230 nan 0.000 0.446 275 I N -0.341 120.276 120.570 0.079 0.000 2.252 275 I HA -0.272 3.902 4.170 0.006 0.000 0.245 275 I C 2.607 178.752 176.117 0.046 0.000 1.102 275 I CA 1.294 62.629 61.300 0.058 0.000 1.385 275 I CB -0.155 37.878 38.000 0.055 0.000 1.064 275 I HN 0.286 nan 8.210 nan 0.000 0.414 276 Q N 0.420 120.248 119.800 0.047 0.000 2.119 276 Q HA -0.036 4.307 4.340 0.006 0.000 0.201 276 Q C 0.576 176.599 176.000 0.038 0.000 0.972 276 Q CA 1.029 56.854 55.803 0.038 0.000 0.847 276 Q CB 0.140 28.900 28.738 0.037 0.000 0.903 276 Q HN 0.388 nan 8.270 nan 0.000 0.433 277 R N 0.575 121.103 120.500 0.046 0.000 2.547 277 R HA 0.172 4.515 4.340 0.006 0.000 0.280 277 R C -2.170 174.151 176.300 0.034 0.000 1.630 277 R CA -1.217 54.907 56.100 0.041 0.000 1.470 277 R CB 1.178 31.507 30.300 0.048 0.000 1.178 277 R HN 0.083 nan 8.270 nan 0.000 0.591 278 P HA -0.210 nan 4.420 nan 0.000 0.222 278 P C 0.866 178.175 177.300 0.015 0.000 1.147 278 P CA 1.178 64.291 63.100 0.021 0.000 0.790 278 P CB 0.379 32.094 31.700 0.024 0.000 0.780 279 E N 0.898 121.109 120.200 0.018 0.000 2.478 279 E HA -0.141 4.212 4.350 0.006 0.000 0.198 279 E C 1.595 178.203 176.600 0.013 0.000 1.046 279 E CA 0.546 56.957 56.400 0.018 0.000 0.870 279 E CB -0.507 29.206 29.700 0.021 0.000 0.818 279 E HN 0.291 nan 8.360 nan 0.000 0.527 280 R N 0.187 120.691 120.500 0.006 0.000 2.297 280 R HA 0.251 4.594 4.340 0.006 0.000 0.197 280 R C 2.234 178.492 176.300 -0.070 0.000 0.943 280 R CA 0.041 56.135 56.100 -0.010 0.000 1.038 280 R CB -0.081 30.227 30.300 0.014 0.000 0.957 280 R HN 0.208 nan 8.270 nan 0.000 0.484 281 I N 1.533 122.070 120.570 -0.056 0.000 2.208 281 I HA -0.222 3.951 4.170 0.006 0.000 0.245 281 I C -0.846 175.233 176.117 -0.063 0.000 1.097 281 I CA 1.488 62.738 61.300 -0.084 0.000 1.363 281 I CB -0.891 37.093 38.000 -0.028 0.000 1.051 281 I HN 0.049 nan 8.210 nan 0.000 0.413 282 P HA -0.175 nan 4.420 nan 0.000 0.215 282 P C 1.460 178.767 177.300 0.013 0.000 1.153 282 P CA 1.811 64.923 63.100 0.019 0.000 0.853 282 P CB -0.025 31.696 31.700 0.034 0.000 0.788 283 A N -0.080 122.738 122.820 -0.004 0.000 1.902 283 A HA -0.090 4.234 4.320 0.006 0.000 0.217 283 A C 2.316 179.888 177.584 -0.020 0.000 1.181 283 A CA 2.028 54.074 52.037 0.016 0.000 0.623 283 A CB -1.589 17.435 19.000 0.040 0.000 0.818 283 A HN 0.189 nan 8.150 nan 0.000 0.443 284 A N -0.941 121.762 122.820 -0.196 0.000 1.898 284 A HA -0.198 4.126 4.320 0.006 0.000 0.216 284 A C 2.408 179.898 177.584 -0.156 0.000 1.181 284 A CA 1.662 53.394 52.037 -0.507 0.000 0.620 284 A CB -1.476 16.803 19.000 -1.202 0.000 0.819 284 A HN 0.902 nan 8.150 nan 0.000 0.442 285 C N -0.446 118.819 119.300 -0.059 0.000 2.398 285 C HA -0.161 4.303 4.460 0.006 0.000 0.276 285 C C 2.578 177.627 174.990 0.099 0.000 1.222 285 C CA 1.956 61.024 59.018 0.083 0.000 1.746 285 C CB -1.112 26.685 27.740 0.096 0.000 2.039 285 C HN 0.692 nan 8.230 nan 0.000 0.470 286 E N 0.519 120.766 120.200 0.078 0.000 2.110 286 E HA -0.196 4.158 4.350 0.006 0.000 0.193 286 E C 2.040 178.674 176.600 0.057 0.000 0.988 286 E CA 1.780 58.231 56.400 0.085 0.000 0.804 286 E CB -0.329 29.451 29.700 0.133 0.000 0.745 286 E HN 0.803 nan 8.360 nan 0.000 0.458 287 E N -0.225 120.033 120.200 0.098 0.000 2.152 287 E HA -0.077 4.276 4.350 0.006 0.000 0.192 287 E C 1.767 178.398 176.600 0.052 0.000 0.983 287 E CA 0.821 57.276 56.400 0.091 0.000 0.818 287 E CB -0.209 29.612 29.700 0.203 0.000 0.758 287 E HN 0.352 nan 8.360 nan 0.000 0.467 288 L N -0.096 121.226 121.223 0.164 0.000 2.156 288 L HA -0.068 4.275 4.340 0.006 0.000 0.208 288 L C 2.381 179.465 176.870 0.357 0.000 1.095 288 L CA 0.652 55.664 54.840 0.286 0.000 0.770 288 L CB -0.293 42.005 42.059 0.400 0.000 0.914 288 L HN 0.206 nan 8.230 nan 0.000 0.439 289 L N -0.583 120.716 121.223 0.127 0.000 2.093 289 L HA -0.203 4.141 4.340 0.006 0.000 0.208 289 L C 2.846 179.481 176.870 -0.393 0.000 1.085 289 L CA 1.089 55.750 54.840 -0.299 0.000 0.755 289 L CB -0.395 41.281 42.059 -0.639 0.000 0.904 289 L HN 0.239 nan 8.230 nan 0.000 0.435 290 R N 0.222 120.513 120.500 -0.349 0.000 2.070 290 R HA -0.230 4.113 4.340 0.006 0.000 0.232 290 R C 2.486 178.614 176.300 -0.288 0.000 1.138 290 R CA 1.834 57.761 56.100 -0.287 0.000 0.936 290 R CB -0.149 30.077 30.300 -0.125 0.000 0.839 290 R HN 0.065 nan 8.270 nan 0.000 0.429 291 R N -0.151 120.139 120.500 -0.349 0.000 2.092 291 R HA -0.082 4.262 4.340 0.006 0.000 0.231 291 R C 0.633 176.425 176.300 -0.847 0.000 1.119 291 R CA 1.590 57.296 56.100 -0.655 0.000 0.970 291 R CB -0.157 29.562 30.300 -0.968 0.000 0.864 291 R HN 0.248 nan 8.270 nan 0.000 0.440 292 F N 0.269 120.112 119.950 -0.180 0.000 2.923 292 F HA 0.433 4.963 4.527 0.006 0.000 0.314 292 F C 0.340 176.037 175.800 -0.173 0.000 1.196 292 F CA -0.531 57.303 58.000 -0.277 0.000 1.320 292 F CB 0.064 38.875 39.000 -0.315 0.000 0.953 292 F HN -0.152 nan 8.300 nan 0.000 0.505 293 S N 1.678 117.281 115.700 -0.162 0.000 2.558 293 S HA 0.201 4.674 4.470 0.006 0.000 0.287 293 S C 1.011 175.443 174.600 -0.280 0.000 1.321 293 S CA 0.108 58.159 58.200 -0.247 0.000 1.048 293 S CB 0.422 63.438 63.200 -0.307 0.000 0.844 293 S HN 0.582 nan 8.310 nan 0.000 0.512 294 L N 2.233 123.312 121.223 -0.241 0.000 3.500 294 L HA 0.551 4.895 4.340 0.006 0.000 0.320 294 L C -0.602 176.118 176.870 -0.249 0.000 1.205 294 L CA -0.473 54.236 54.840 -0.217 0.000 1.117 294 L CB 0.148 42.242 42.059 0.058 0.000 1.542 294 L HN 0.334 nan 8.230 nan 0.000 0.622 295 V N 1.881 121.640 119.914 -0.258 0.000 2.716 295 V HA 0.842 4.965 4.120 0.006 0.000 0.304 295 V C 0.268 176.177 176.094 -0.309 0.000 1.053 295 V CA 0.096 62.256 62.300 -0.233 0.000 0.984 295 V CB 1.453 33.187 31.823 -0.150 0.000 1.021 295 V HN 0.347 nan 8.190 nan 0.000 0.467 296 A N 2.930 125.585 122.820 -0.276 0.000 2.547 296 A HA 0.690 5.014 4.320 0.006 0.000 0.279 296 A C -0.866 176.630 177.584 -0.147 0.000 1.088 296 A CA -0.634 51.270 52.037 -0.222 0.000 0.796 296 A CB 0.859 19.659 19.000 -0.333 0.000 1.308 296 A HN 0.864 nan 8.150 nan 0.000 0.415 297 D N 1.442 121.812 120.400 -0.050 0.000 2.726 297 D HA 0.868 5.511 4.640 0.006 0.000 0.241 297 D C 0.502 176.828 176.300 0.043 0.000 1.150 297 D CA 0.047 54.016 54.000 -0.051 0.000 1.089 297 D CB 0.892 41.706 40.800 0.024 0.000 1.260 297 D HN 0.993 nan 8.370 nan 0.000 0.637 298 G N -1.882 106.953 108.800 0.059 0.000 2.664 298 G HA2 0.572 4.536 3.960 0.006 0.000 0.303 298 G HA3 0.572 4.536 3.960 0.006 0.000 0.303 298 G C -1.175 173.741 174.900 0.026 0.000 1.243 298 G CA -0.764 44.348 45.100 0.020 0.000 0.826 298 G HN 0.437 nan 8.290 nan 0.000 0.498 299 R N -1.278 119.230 120.500 0.013 0.000 2.831 299 R HA 0.635 4.978 4.340 0.006 0.000 0.266 299 R C -1.482 174.902 176.300 0.140 0.000 1.051 299 R CA -0.748 55.399 56.100 0.078 0.000 0.943 299 R CB 1.794 32.166 30.300 0.120 0.000 1.228 299 R HN 0.573 nan 8.270 nan 0.000 0.467 300 I N 1.426 122.090 120.570 0.156 0.000 2.509 300 I HA 0.259 4.432 4.170 0.006 0.000 0.293 300 I C -0.592 175.619 176.117 0.155 0.000 1.020 300 I CA -1.052 60.344 61.300 0.160 0.000 1.088 300 I CB 1.364 39.427 38.000 0.105 0.000 1.267 300 I HN 0.230 nan 8.210 nan 0.000 0.430 301 L N 6.495 127.814 121.223 0.159 0.000 2.462 301 L HA 0.090 4.434 4.340 0.006 0.000 0.272 301 L C 1.564 178.456 176.870 0.036 0.000 1.166 301 L CA 0.580 55.451 54.840 0.052 0.000 0.880 301 L CB 0.999 43.125 42.059 0.111 0.000 1.142 301 L HN 0.792 nan 8.230 nan 0.000 0.473 302 T N -1.498 113.048 114.554 -0.013 0.000 3.113 302 T HA 0.093 4.446 4.350 0.006 0.000 0.256 302 T C 0.643 175.349 174.700 0.011 0.000 1.131 302 T CA 0.422 62.522 62.100 0.000 0.000 1.074 302 T CB 0.069 68.915 68.868 -0.038 0.000 0.944 302 T HN 0.655 nan 8.240 nan 0.000 0.516 303 S N -0.464 115.251 115.700 0.025 0.000 2.645 303 S HA 0.361 4.834 4.470 0.006 0.000 0.268 303 S C -2.120 172.515 174.600 0.058 0.000 1.110 303 S CA -1.271 56.953 58.200 0.040 0.000 0.823 303 S CB 0.526 63.750 63.200 0.040 0.000 1.091 303 S HN 0.071 nan 8.310 nan 0.000 0.466 304 D N 0.961 121.394 120.400 0.056 0.000 2.472 304 D HA 0.498 5.141 4.640 0.006 0.000 0.237 304 D C -0.637 175.733 176.300 0.116 0.000 1.141 304 D CA 1.062 55.103 54.000 0.068 0.000 0.875 304 D CB 0.056 40.882 40.800 0.042 0.000 1.192 304 D HN 0.566 nan 8.370 nan 0.000 0.450 305 Y N 0.053 120.294 120.300 -0.099 0.000 2.521 305 Y HA 0.212 4.765 4.550 0.006 0.000 0.328 305 Y C -1.427 174.405 175.900 -0.114 0.000 1.151 305 Y CA -1.125 56.851 58.100 -0.206 0.000 1.054 305 Y CB 1.288 39.455 38.460 -0.489 0.000 1.338 305 Y HN 0.343 nan 8.280 nan 0.000 0.453 306 E N 5.498 125.397 120.200 -0.502 0.000 2.115 306 E HA 0.400 4.753 4.350 0.006 0.000 0.282 306 E C -1.987 174.220 176.600 -0.654 0.000 0.987 306 E CA -0.542 55.601 56.400 -0.429 0.000 0.797 306 E CB 0.639 30.212 29.700 -0.212 0.000 1.086 306 E HN 0.443 nan 8.360 nan 0.000 0.397 307 F N 5.037 124.612 119.950 -0.626 0.000 2.477 307 F HA 0.265 4.796 4.527 0.006 0.000 0.335 307 F C -0.209 175.482 175.800 -0.182 0.000 1.130 307 F CA -0.589 57.142 58.000 -0.448 0.000 0.948 307 F CB 0.631 39.467 39.000 -0.273 0.000 1.154 307 F HN 0.643 nan 8.300 nan 0.000 0.439 308 H N 4.042 122.739 119.070 -0.622 0.000 2.626 308 H HA -0.196 4.363 4.556 0.006 0.000 0.317 308 H C 1.422 176.580 175.328 -0.284 0.000 1.140 308 H CA 1.095 56.853 56.048 -0.483 0.000 1.134 308 H CB -1.048 28.348 29.762 -0.610 0.000 1.486 308 H HN 1.167 nan 8.280 nan 0.000 0.417 309 G N -0.983 107.697 108.800 -0.201 0.000 2.166 309 G HA2 -0.310 3.653 3.960 0.006 0.000 0.260 309 G HA3 -0.310 3.653 3.960 0.006 0.000 0.260 309 G C 0.290 175.127 174.900 -0.105 0.000 0.986 309 G CA 0.424 45.447 45.100 -0.128 0.000 0.683 309 G HN 0.473 nan 8.290 nan 0.000 0.527 310 V N 0.890 120.716 119.914 -0.147 0.000 2.513 310 V HA 0.481 4.605 4.120 0.006 0.000 0.299 310 V C 0.202 176.189 176.094 -0.178 0.000 1.035 310 V CA -0.931 61.263 62.300 -0.176 0.000 0.889 310 V CB 1.907 33.534 31.823 -0.326 0.000 0.988 310 V HN 0.290 nan 8.190 nan 0.000 0.440 311 Q N 4.338 124.090 119.800 -0.080 0.000 2.314 311 Q HA 0.475 4.819 4.340 0.006 0.000 0.257 311 Q C -0.974 175.097 176.000 0.118 0.000 0.975 311 Q CA -0.085 55.722 55.803 0.006 0.000 0.933 311 Q CB 1.363 30.152 28.738 0.085 0.000 1.195 311 Q HN 0.562 nan 8.270 nan 0.000 0.426 312 L N 2.296 123.563 121.223 0.073 0.000 2.309 312 L HA 0.509 4.852 4.340 0.006 0.000 0.282 312 L C 0.339 177.373 176.870 0.274 0.000 1.036 312 L CA -0.641 54.356 54.840 0.262 0.000 0.806 312 L CB 1.238 43.352 42.059 0.091 0.000 1.220 312 L HN 0.274 nan 8.230 nan 0.000 0.429 313 K N 2.906 123.522 120.400 0.360 0.000 2.130 313 K HA 0.236 4.559 4.320 0.006 0.000 0.268 313 K C -0.269 176.401 176.600 0.117 0.000 0.983 313 K CA -0.794 55.527 56.287 0.057 0.000 0.893 313 K CB 1.397 33.657 32.500 -0.399 0.000 1.066 313 K HN 0.476 nan 8.250 nan 0.000 0.450 314 K N 2.119 122.554 120.400 0.057 0.000 2.543 314 K HA -0.127 4.197 4.320 0.006 0.000 0.279 314 K C 0.618 177.269 176.600 0.085 0.000 1.001 314 K CA 1.722 58.047 56.287 0.064 0.000 1.088 314 K CB -0.141 32.380 32.500 0.036 0.000 0.863 314 K HN 0.860 nan 8.250 nan 0.000 0.488 315 G N 2.910 111.776 108.800 0.109 0.000 2.241 315 G HA2 -0.235 3.729 3.960 0.006 0.000 0.244 315 G HA3 -0.235 3.729 3.960 0.006 0.000 0.244 315 G C -0.327 174.686 174.900 0.187 0.000 0.998 315 G CA 0.168 45.341 45.100 0.121 0.000 0.621 315 G HN 0.742 nan 8.290 nan 0.000 0.519 316 D N 1.671 122.234 120.400 0.272 0.000 2.472 316 D HA 0.408 5.052 4.640 0.006 0.000 0.237 316 D C 0.905 177.420 176.300 0.358 0.000 1.141 316 D CA 0.603 54.852 54.000 0.416 0.000 0.875 316 D CB 0.488 41.705 40.800 0.694 0.000 1.192 316 D HN 0.523 nan 8.370 nan 0.000 0.450 317 Q N 0.882 120.863 119.800 0.301 0.000 2.222 317 Q HA 0.631 4.975 4.340 0.006 0.000 0.252 317 Q C -0.380 175.790 176.000 0.284 0.000 0.926 317 Q CA -0.669 55.263 55.803 0.215 0.000 0.899 317 Q CB 2.521 31.315 28.738 0.094 0.000 1.250 317 Q HN 0.467 nan 8.270 nan 0.000 0.441 318 I N 2.361 123.074 120.570 0.237 0.000 2.512 318 I HA 0.241 4.414 4.170 0.006 0.000 0.287 318 I C -1.648 174.515 176.117 0.077 0.000 1.069 318 I CA -1.040 60.413 61.300 0.256 0.000 1.056 318 I CB 1.314 39.473 38.000 0.266 0.000 1.229 318 I HN 0.516 nan 8.210 nan 0.000 0.429 319 L N 8.292 129.573 121.223 0.097 0.000 2.360 319 L HA 0.396 4.739 4.340 0.006 0.000 0.276 319 L C -1.139 175.738 176.870 0.011 0.000 1.121 319 L CA 0.324 55.179 54.840 0.026 0.000 0.845 319 L CB 0.643 42.738 42.059 0.060 0.000 1.143 319 L HN 0.537 nan 8.230 nan 0.000 0.452 320 L N 7.763 128.958 121.223 -0.047 0.000 2.408 320 L HA 0.397 4.740 4.340 0.006 0.000 0.257 320 L C -2.217 174.690 176.870 0.060 0.000 1.053 320 L CA -1.722 53.051 54.840 -0.113 0.000 0.922 320 L CB 0.986 42.731 42.059 -0.524 0.000 1.261 320 L HN 0.488 nan 8.230 nan 0.000 0.458 321 P HA 0.089 nan 4.420 nan 0.000 0.268 321 P C 0.187 177.465 177.300 -0.036 0.000 1.282 321 P CA -0.077 63.017 63.100 -0.010 0.000 0.880 321 P CB 0.850 32.576 31.700 0.043 0.000 0.971 322 Q N 2.495 122.278 119.800 -0.029 0.000 2.181 322 Q HA -0.192 4.151 4.340 0.006 0.000 0.205 322 Q C 1.864 177.777 176.000 -0.144 0.000 0.980 322 Q CA 1.578 57.348 55.803 -0.055 0.000 0.862 322 Q CB -0.538 28.139 28.738 -0.103 0.000 0.905 322 Q HN 0.512 nan 8.270 nan 0.000 0.429 323 M N -0.508 118.945 119.600 -0.246 0.000 2.213 323 M HA -0.174 4.310 4.480 0.006 0.000 0.263 323 M C 1.050 177.221 176.300 -0.215 0.000 1.062 323 M CA 1.202 56.324 55.300 -0.298 0.000 1.105 323 M CB 0.110 32.415 32.600 -0.492 0.000 1.385 323 M HN 0.281 nan 8.290 nan 0.000 0.417 324 L N -0.046 121.084 121.223 -0.155 0.000 2.156 324 L HA -0.072 4.272 4.340 0.006 0.000 0.208 324 L C 2.421 179.238 176.870 -0.089 0.000 1.095 324 L CA 1.451 56.231 54.840 -0.100 0.000 0.770 324 L CB -0.676 41.347 42.059 -0.059 0.000 0.914 324 L HN 0.280 nan 8.230 nan 0.000 0.439 325 S N -0.640 115.013 115.700 -0.078 0.000 2.368 325 S HA -0.127 4.346 4.470 0.006 0.000 0.225 325 S C 1.863 176.427 174.600 -0.060 0.000 1.030 325 S CA 1.258 59.418 58.200 -0.067 0.000 0.999 325 S CB -0.759 62.406 63.200 -0.058 0.000 0.844 325 S HN 0.557 nan 8.310 nan 0.000 0.459 326 G N 0.512 109.279 108.800 -0.056 0.000 2.880 326 G HA2 0.183 4.146 3.960 0.006 0.000 0.209 326 G HA3 0.183 4.146 3.960 0.006 0.000 0.209 326 G C 1.106 175.954 174.900 -0.088 0.000 1.157 326 G CA -0.083 44.991 45.100 -0.044 0.000 0.779 326 G HN 0.413 nan 8.290 nan 0.000 0.539 327 L N 0.051 121.210 121.223 -0.107 0.000 2.375 327 L HA 0.130 4.474 4.340 0.006 0.000 0.215 327 L C 0.740 177.560 176.870 -0.085 0.000 1.108 327 L CA -0.113 54.659 54.840 -0.113 0.000 0.830 327 L CB -0.035 41.950 42.059 -0.122 0.000 0.959 327 L HN 0.058 nan 8.230 nan 0.000 0.457 328 D N 1.368 121.722 120.400 -0.077 0.000 2.412 328 D HA -0.081 4.562 4.640 0.006 0.000 0.257 328 D C 1.071 177.335 176.300 -0.059 0.000 1.217 328 D CA 0.448 54.405 54.000 -0.071 0.000 0.897 328 D CB 1.132 41.888 40.800 -0.074 0.000 1.132 328 D HN 0.144 nan 8.370 nan 0.000 0.493 329 E N 2.741 122.909 120.200 -0.054 0.000 2.187 329 E HA -0.247 4.106 4.350 0.006 0.000 0.199 329 E C 1.589 178.166 176.600 -0.039 0.000 1.004 329 E CA 1.156 57.531 56.400 -0.042 0.000 0.813 329 E CB 0.231 29.909 29.700 -0.037 0.000 0.736 329 E HN 0.486 nan 8.360 nan 0.000 0.468 330 R N 0.038 120.511 120.500 -0.045 0.000 2.280 330 R HA -0.054 4.289 4.340 0.006 0.000 0.207 330 R C 1.757 178.034 176.300 -0.038 0.000 1.043 330 R CA 0.726 56.801 56.100 -0.042 0.000 1.006 330 R CB 0.056 30.325 30.300 -0.050 0.000 0.885 330 R HN 0.216 nan 8.270 nan 0.000 0.467 331 E N -0.135 120.040 120.200 -0.041 0.000 2.290 331 E HA 0.104 4.457 4.350 0.006 0.000 0.197 331 E C -0.155 176.430 176.600 -0.025 0.000 0.948 331 E CA 0.278 56.657 56.400 -0.035 0.000 0.895 331 E CB 0.537 30.211 29.700 -0.043 0.000 0.865 331 E HN 0.231 nan 8.360 nan 0.000 0.486 332 N N 0.257 118.942 118.700 -0.026 0.000 2.310 332 N HA 0.301 5.045 4.740 0.006 0.000 0.292 332 N C -1.082 174.419 175.510 -0.014 0.000 1.049 332 N CA -0.234 52.806 53.050 -0.017 0.000 0.849 332 N CB 2.088 40.562 38.487 -0.023 0.000 1.532 332 N HN -0.041 nan 8.380 nan 0.000 0.479 333 A N 0.504 123.323 122.820 -0.002 0.000 2.445 333 A HA 0.224 4.547 4.320 0.006 0.000 0.242 333 A C 0.656 178.248 177.584 0.013 0.000 1.075 333 A CA -0.108 51.930 52.037 0.002 0.000 0.777 333 A CB -0.228 18.777 19.000 0.008 0.000 1.013 333 A HN 0.957 nan 8.150 nan 0.000 0.493 334 C N 2.205 121.511 119.300 0.010 0.000 2.656 334 C HA -0.101 4.362 4.460 0.006 0.000 0.226 334 C C -0.355 174.650 174.990 0.025 0.000 1.302 334 C CA 0.072 59.103 59.018 0.023 0.000 2.531 334 C CB -2.194 25.571 27.740 0.040 0.000 1.576 334 C HN 0.835 nan 8.230 nan 0.000 0.379 335 P HA -0.157 nan 4.420 nan 0.000 0.221 335 P C 1.359 178.602 177.300 -0.096 0.000 1.150 335 P CA 1.484 64.548 63.100 -0.060 0.000 0.800 335 P CB 0.047 31.707 31.700 -0.067 0.000 0.787 336 M N -1.566 117.999 119.600 -0.060 0.000 2.595 336 M HA 0.027 4.510 4.480 0.006 0.000 0.248 336 M C 1.210 177.472 176.300 -0.063 0.000 1.119 336 M CA 0.335 55.579 55.300 -0.093 0.000 1.079 336 M CB -1.602 30.967 32.600 -0.052 0.000 1.472 336 M HN 0.108 nan 8.290 nan 0.000 0.501 337 H N 0.971 119.972 119.070 -0.114 0.000 2.580 337 H HA 0.301 4.860 4.556 0.005 0.000 0.322 337 H C -1.005 174.237 175.328 -0.143 0.000 1.082 337 H CA -0.386 55.609 56.048 -0.089 0.000 1.383 337 H CB 1.541 31.279 29.762 -0.039 0.000 1.450 337 H HN -0.171 nan 8.280 nan 0.000 0.505 338 V N 6.041 125.522 119.914 -0.721 0.000 2.389 338 V HA -0.008 4.116 4.120 0.006 0.000 0.264 338 V C 0.113 175.717 176.094 -0.817 0.000 1.049 338 V CA -0.048 61.813 62.300 -0.731 0.000 0.932 338 V CB 0.859 32.139 31.823 -0.905 0.000 1.011 338 V HN 0.711 nan 8.190 nan 0.000 0.475 339 D N 4.657 124.758 120.400 -0.499 0.000 2.454 339 D HA 0.317 4.961 4.640 0.006 0.000 0.247 339 D C 0.579 176.890 176.300 0.018 0.000 1.129 339 D CA -0.575 53.272 54.000 -0.255 0.000 0.877 339 D CB 0.941 41.693 40.800 -0.081 0.000 1.082 339 D HN 0.232 nan 8.370 nan 0.000 0.537 340 F N 1.326 121.315 119.950 0.066 0.000 2.333 340 F HA -0.065 4.464 4.527 0.005 0.000 0.300 340 F C 2.295 178.127 175.800 0.054 0.000 1.083 340 F CA 0.508 58.552 58.000 0.073 0.000 1.395 340 F CB -0.629 38.439 39.000 0.113 0.000 1.056 340 F HN 0.294 nan 8.300 nan 0.000 0.529 341 S N -0.908 114.918 115.700 0.210 0.000 2.605 341 S HA 0.043 4.516 4.470 0.006 0.000 0.217 341 S C 0.865 175.526 174.600 0.101 0.000 0.958 341 S CA -0.476 57.806 58.200 0.136 0.000 0.919 341 S CB -0.375 62.887 63.200 0.104 0.000 0.780 341 S HN 0.168 nan 8.310 nan 0.000 0.507 342 R N 1.699 122.258 120.500 0.098 0.000 2.486 342 R HA -0.091 4.253 4.340 0.006 0.000 0.304 342 R C 1.152 177.491 176.300 0.065 0.000 0.913 342 R CA 0.395 56.537 56.100 0.070 0.000 1.124 342 R CB 0.209 30.543 30.300 0.056 0.000 0.891 342 R HN 0.258 nan 8.270 nan 0.000 0.410 343 Q N 2.749 122.579 119.800 0.052 0.000 2.020 343 Q HA -0.129 4.214 4.340 0.006 0.000 0.202 343 Q C -0.161 175.862 176.000 0.039 0.000 0.982 343 Q CA 1.784 57.613 55.803 0.044 0.000 0.838 343 Q CB 0.269 29.028 28.738 0.035 0.000 0.899 343 Q HN 0.366 nan 8.270 nan 0.000 0.423 344 K N -0.239 120.181 120.400 0.033 0.000 2.579 344 K HA 0.313 4.636 4.320 0.006 0.000 0.225 344 K C -1.603 175.014 176.600 0.028 0.000 0.992 344 K CA -0.151 56.152 56.287 0.026 0.000 1.018 344 K CB 1.981 34.491 32.500 0.016 0.000 1.249 344 K HN -0.175 nan 8.250 nan 0.000 0.489 345 V N 2.358 122.298 119.914 0.043 0.000 2.370 345 V HA 0.138 4.262 4.120 0.006 0.000 0.257 345 V C 0.115 176.242 176.094 0.055 0.000 1.064 345 V CA -0.281 62.057 62.300 0.065 0.000 0.975 345 V CB 0.472 32.360 31.823 0.109 0.000 1.067 345 V HN 0.696 nan 8.190 nan 0.000 0.485 346 S N 5.508 121.225 115.700 0.029 0.000 2.489 346 S HA 0.773 5.246 4.470 0.006 0.000 0.291 346 S C -0.635 173.983 174.600 0.029 0.000 1.151 346 S CA -0.477 57.710 58.200 -0.021 0.000 1.082 346 S CB 0.777 63.959 63.200 -0.030 0.000 1.019 346 S HN 1.086 nan 8.310 nan 0.000 0.492 347 H N -0.076 118.972 119.070 -0.037 0.000 2.967 347 H HA 0.545 5.105 4.556 0.006 0.000 0.318 347 H C -0.482 174.821 175.328 -0.041 0.000 1.375 347 H CA -0.298 55.711 56.048 -0.066 0.000 1.132 347 H CB 0.799 30.498 29.762 -0.104 0.000 1.848 347 H HN 0.412 nan 8.280 nan 0.000 0.524 348 T N -2.290 112.359 114.554 0.159 0.000 3.415 348 T HA 0.176 4.530 4.350 0.006 0.000 0.282 348 T C 0.432 175.192 174.700 0.100 0.000 1.007 348 T CA 0.115 62.282 62.100 0.112 0.000 0.958 348 T CB -0.433 68.451 68.868 0.027 0.000 1.171 348 T HN 0.613 nan 8.240 nan 0.000 0.500 349 T N 1.314 115.977 114.554 0.182 0.000 2.833 349 T HA 0.060 4.414 4.350 0.006 0.000 0.269 349 T C 0.416 174.889 174.700 -0.378 0.000 1.054 349 T CA 1.136 63.044 62.100 -0.320 0.000 1.135 349 T CB -0.367 68.004 68.868 -0.828 0.000 0.869 349 T HN 0.471 nan 8.240 nan 0.000 0.466 350 F N 1.126 121.071 119.950 -0.008 0.000 2.645 350 F HA 0.471 5.001 4.527 0.005 0.000 0.300 350 F C 1.597 177.350 175.800 -0.078 0.000 1.115 350 F CA -0.335 57.628 58.000 -0.062 0.000 1.355 350 F CB -0.471 38.498 39.000 -0.051 0.000 1.026 350 F HN 0.277 nan 8.300 nan 0.000 0.536 351 G N 0.086 108.900 108.800 0.022 0.000 2.587 351 G HA2 -0.083 3.880 3.960 0.006 0.000 0.212 351 G HA3 -0.083 3.880 3.960 0.006 0.000 0.212 351 G C -1.360 173.517 174.900 -0.039 0.000 1.327 351 G CA -0.451 44.569 45.100 -0.133 0.000 0.898 351 G HN 0.566 nan 8.290 nan 0.000 0.551 352 H N -1.196 117.718 119.070 -0.259 0.000 3.094 352 H HA 0.664 5.223 4.556 0.006 0.000 0.335 352 H C 0.502 175.828 175.328 -0.003 0.000 1.254 352 H CA 1.805 57.806 56.048 -0.079 0.000 1.240 352 H CB 1.214 30.978 29.762 0.004 0.000 1.936 352 H HN 2.702 nan 8.280 nan 0.000 0.536 353 G N 1.066 109.622 108.800 -0.407 0.000 2.568 353 G HA2 -0.252 3.712 3.960 0.006 0.000 0.222 353 G HA3 -0.252 3.712 3.960 0.006 0.000 0.222 353 G C 1.086 175.958 174.900 -0.045 0.000 1.321 353 G CA 0.510 45.542 45.100 -0.112 0.000 0.893 353 G HN 1.448 nan 8.290 nan 0.000 0.569 354 S N -1.007 114.706 115.700 0.021 0.000 2.507 354 S HA -0.019 4.455 4.470 0.006 0.000 0.235 354 S C 1.248 175.743 174.600 -0.175 0.000 0.988 354 S CA 1.766 59.906 58.200 -0.100 0.000 0.944 354 S CB -0.227 62.838 63.200 -0.226 0.000 0.762 354 S HN 0.738 nan 8.310 nan 0.000 0.526 355 H N 0.618 119.668 119.070 -0.033 0.000 2.507 355 H HA 0.375 4.935 4.556 0.006 0.000 0.294 355 H C -0.007 175.292 175.328 -0.048 0.000 1.064 355 H CA -0.457 55.575 56.048 -0.027 0.000 1.138 355 H CB -0.029 29.731 29.762 -0.004 0.000 1.515 355 H HN 0.346 nan 8.280 nan 0.000 0.547 356 L N 1.501 122.728 121.223 0.007 0.000 2.678 356 L HA -0.154 4.190 4.340 0.006 0.000 0.285 356 L C 0.899 177.762 176.870 -0.011 0.000 1.233 356 L CA 0.112 54.945 54.840 -0.011 0.000 0.920 356 L CB 0.217 42.252 42.059 -0.040 0.000 1.176 356 L HN 0.400 nan 8.230 nan 0.000 0.495 357 C N 5.269 124.572 119.300 0.005 0.000 2.334 357 C HA -0.074 4.389 4.460 0.006 0.000 0.395 357 C C 1.779 176.693 174.990 -0.126 0.000 1.507 357 C CA -0.196 58.808 59.018 -0.024 0.000 1.494 357 C CB -0.876 26.884 27.740 0.032 0.000 2.509 357 C HN 0.772 nan 8.230 nan 0.000 0.599 358 L N 4.948 126.125 121.223 -0.076 0.000 2.341 358 L HA 0.179 4.523 4.340 0.006 0.000 0.214 358 L C 2.364 179.171 176.870 -0.105 0.000 1.115 358 L CA 1.261 56.059 54.840 -0.071 0.000 0.820 358 L CB -0.229 41.827 42.059 -0.005 0.000 0.944 358 L HN 0.942 nan 8.230 nan 0.000 0.452 359 G N -0.761 107.964 108.800 -0.125 0.000 3.314 359 G HA2 -0.032 3.932 3.960 0.006 0.000 0.238 359 G HA3 -0.032 3.932 3.960 0.006 0.000 0.238 359 G C 1.272 176.010 174.900 -0.270 0.000 1.184 359 G CA -0.086 44.942 45.100 -0.119 0.000 0.806 359 G HN 0.499 nan 8.290 nan 0.000 0.536 360 Q N -0.425 119.024 119.800 -0.585 0.000 2.167 360 Q HA -0.137 4.206 4.340 0.006 0.000 0.202 360 Q C 1.655 177.174 176.000 -0.802 0.000 0.970 360 Q CA 1.046 56.168 55.803 -1.136 0.000 0.855 360 Q CB -0.431 27.244 28.738 -1.773 0.000 0.911 360 Q HN 0.474 nan 8.270 nan 0.000 0.438 361 H N 0.405 119.309 119.070 -0.277 0.000 2.395 361 H HA -0.031 4.528 4.556 0.006 0.000 0.299 361 H C 2.162 177.443 175.328 -0.078 0.000 1.070 361 H CA 1.211 57.169 56.048 -0.150 0.000 1.356 361 H CB -0.046 29.656 29.762 -0.100 0.000 1.401 361 H HN 0.261 nan 8.280 nan 0.000 0.524 362 L N 1.251 122.490 121.223 0.026 0.000 2.046 362 L HA -0.059 4.285 4.340 0.006 0.000 0.208 362 L C 2.547 179.434 176.870 0.028 0.000 1.077 362 L CA 1.782 56.642 54.840 0.034 0.000 0.747 362 L CB -0.771 41.313 42.059 0.041 0.000 0.896 362 L HN 0.161 nan 8.230 nan 0.000 0.432 363 A N -0.271 122.543 122.820 -0.010 0.000 1.858 363 A HA -0.210 4.114 4.320 0.006 0.000 0.216 363 A C 2.408 180.062 177.584 0.117 0.000 1.190 363 A CA 1.824 53.901 52.037 0.066 0.000 0.617 363 A CB -0.585 18.485 19.000 0.118 0.000 0.827 363 A HN 0.506 nan 8.150 nan 0.000 0.443 364 R N -1.146 119.402 120.500 0.079 0.000 2.096 364 R HA -0.147 4.197 4.340 0.006 0.000 0.235 364 R C 2.427 178.809 176.300 0.136 0.000 1.127 364 R CA 1.558 57.731 56.100 0.122 0.000 0.968 364 R CB -0.287 30.069 30.300 0.094 0.000 0.861 364 R HN 0.475 nan 8.270 nan 0.000 0.440 365 R N 1.702 122.273 120.500 0.119 0.000 2.081 365 R HA -0.123 4.220 4.340 0.006 0.000 0.235 365 R C 1.653 178.075 176.300 0.202 0.000 1.131 365 R CA 1.753 57.935 56.100 0.137 0.000 0.960 365 R CB -0.184 30.182 30.300 0.110 0.000 0.856 365 R HN 0.281 nan 8.270 nan 0.000 0.436 366 E N -0.268 120.065 120.200 0.221 0.000 2.110 366 E HA -0.152 4.201 4.350 0.006 0.000 0.193 366 E C 2.007 178.878 176.600 0.453 0.000 0.988 366 E CA 1.557 58.185 56.400 0.380 0.000 0.804 366 E CB -0.162 29.659 29.700 0.201 0.000 0.745 366 E HN 0.377 nan 8.360 nan 0.000 0.458 367 I N 0.878 121.646 120.570 0.330 0.000 2.163 367 I HA -0.267 3.906 4.170 0.006 0.000 0.240 367 I C 2.358 178.615 176.117 0.233 0.000 1.081 367 I CA 1.090 62.581 61.300 0.318 0.000 1.353 367 I CB -0.193 38.002 38.000 0.326 0.000 1.054 367 I HN 0.080 nan 8.210 nan 0.000 0.407 368 I N -0.050 120.633 120.570 0.188 0.000 2.226 368 I HA -0.249 3.924 4.170 0.006 0.000 0.245 368 I C 2.538 178.733 176.117 0.131 0.000 1.100 368 I CA 1.135 62.514 61.300 0.132 0.000 1.374 368 I CB -0.325 37.741 38.000 0.110 0.000 1.057 368 I HN 0.026 nan 8.210 nan 0.000 0.413 369 V N 0.562 120.578 119.914 0.170 0.000 2.287 369 V HA -0.309 3.815 4.120 0.006 0.000 0.248 369 V C 2.520 178.678 176.094 0.107 0.000 1.053 369 V CA 2.561 64.952 62.300 0.151 0.000 1.027 369 V CB -0.967 30.992 31.823 0.228 0.000 0.646 369 V HN 0.473 nan 8.190 nan 0.000 0.447 370 T N 0.475 115.111 114.554 0.137 0.000 2.684 370 T HA -0.156 4.197 4.350 0.006 0.000 0.267 370 T C 1.866 176.593 174.700 0.045 0.000 1.036 370 T CA 1.681 63.816 62.100 0.059 0.000 1.148 370 T CB -0.318 68.650 68.868 0.167 0.000 0.863 370 T HN 0.308 nan 8.240 nan 0.000 0.436 371 L N 0.499 121.761 121.223 0.066 0.000 2.056 371 L HA -0.081 4.263 4.340 0.006 0.000 0.207 371 L C 2.627 179.540 176.870 0.072 0.000 1.078 371 L CA 1.241 56.112 54.840 0.051 0.000 0.749 371 L CB -0.452 41.634 42.059 0.045 0.000 0.901 371 L HN 0.180 nan 8.230 nan 0.000 0.433 372 K N 0.271 120.708 120.400 0.062 0.000 2.057 372 K HA -0.151 4.172 4.320 0.006 0.000 0.206 372 K C 2.001 178.625 176.600 0.041 0.000 1.050 372 K CA 1.279 57.596 56.287 0.051 0.000 0.935 372 K CB 0.013 32.540 32.500 0.045 0.000 0.715 372 K HN 0.132 nan 8.250 nan 0.000 0.439 373 E N -0.375 119.844 120.200 0.032 0.000 2.158 373 E HA -0.160 4.194 4.350 0.006 0.000 0.191 373 E C 1.772 178.347 176.600 -0.041 0.000 0.982 373 E CA 0.586 56.980 56.400 -0.009 0.000 0.823 373 E CB -0.387 29.302 29.700 -0.019 0.000 0.766 373 E HN 0.485 nan 8.360 nan 0.000 0.468 374 W N 1.546 122.719 121.300 -0.212 0.000 2.379 374 W HA -0.076 4.587 4.660 0.006 0.000 0.307 374 W C 1.819 178.204 176.519 -0.224 0.000 1.200 374 W CA 0.890 58.049 57.345 -0.310 0.000 1.297 374 W CB -0.311 28.893 29.460 -0.426 0.000 1.140 374 W HN 0.018 nan 8.180 nan 0.000 0.507 375 L N 0.339 121.674 121.223 0.186 0.000 2.141 375 L HA -0.215 4.128 4.340 0.006 0.000 0.209 375 L C 2.425 179.314 176.870 0.033 0.000 1.094 375 L CA 1.599 56.537 54.840 0.164 0.000 0.763 375 L CB -1.162 40.997 42.059 0.166 0.000 0.908 375 L HN -0.144 nan 8.230 nan 0.000 0.437 376 T N -0.469 114.078 114.554 -0.011 0.000 2.720 376 T HA -0.188 4.166 4.350 0.006 0.000 0.268 376 T C 2.032 176.673 174.700 -0.098 0.000 1.037 376 T CA 1.477 63.552 62.100 -0.042 0.000 1.144 376 T CB -0.080 68.764 68.868 -0.038 0.000 0.864 376 T HN 0.348 nan 8.240 nan 0.000 0.444 377 R N -0.142 120.243 120.500 -0.192 0.000 2.156 377 R HA 0.329 4.672 4.340 0.006 0.000 0.207 377 R C 0.536 176.627 176.300 -0.348 0.000 1.040 377 R CA 0.592 56.535 56.100 -0.262 0.000 1.013 377 R CB 0.401 30.497 30.300 -0.340 0.000 0.931 377 R HN 0.317 nan 8.270 nan 0.000 0.465 378 I N 2.282 122.567 120.570 -0.476 0.000 2.862 378 I HA 0.182 4.356 4.170 0.006 0.000 0.285 378 I C -1.938 174.128 176.117 -0.084 0.000 1.339 378 I CA -1.659 59.316 61.300 -0.542 0.000 1.002 378 I CB 1.900 39.112 38.000 -1.312 0.000 1.618 378 I HN -0.126 nan 8.210 nan 0.000 0.593 379 P HA -0.109 nan 4.420 nan 0.000 0.217 379 P C 0.181 177.606 177.300 0.208 0.000 1.150 379 P CA 1.311 64.489 63.100 0.130 0.000 0.832 379 P CB 0.331 32.065 31.700 0.056 0.000 0.787 380 D N -0.842 119.679 120.400 0.203 0.000 2.505 380 D HA 0.495 5.138 4.640 0.006 0.000 0.249 380 D C -0.967 175.539 176.300 0.343 0.000 1.082 380 D CA -0.725 53.364 54.000 0.147 0.000 0.839 380 D CB 1.063 41.917 40.800 0.091 0.000 1.317 380 D HN -0.097 nan 8.370 nan 0.000 0.497 381 F N 0.234 120.259 119.950 0.125 0.000 2.741 381 F HA 0.771 5.301 4.527 0.004 0.000 0.311 381 F C -1.245 174.628 175.800 0.121 0.000 1.149 381 F CA -0.943 57.189 58.000 0.220 0.000 0.930 381 F CB 1.013 40.177 39.000 0.273 0.000 1.312 381 F HN 0.179 nan 8.300 nan 0.000 0.450 382 S N 0.881 116.745 115.700 0.274 0.000 2.638 382 S HA 0.651 5.125 4.470 0.006 0.000 0.274 382 S C -1.245 173.452 174.600 0.162 0.000 1.157 382 S CA -0.821 57.437 58.200 0.096 0.000 0.826 382 S CB 1.852 65.086 63.200 0.056 0.000 1.139 382 S HN 0.617 nan 8.310 nan 0.000 0.474 383 I N 2.150 122.765 120.570 0.075 0.000 2.648 383 I HA 0.200 4.374 4.170 0.006 0.000 0.284 383 I C 1.092 177.252 176.117 0.072 0.000 1.153 383 I CA -0.273 61.071 61.300 0.073 0.000 1.426 383 I CB -0.112 37.907 38.000 0.032 0.000 1.381 383 I HN 0.840 nan 8.210 nan 0.000 0.571 384 A N 9.195 132.060 122.820 0.075 0.000 2.565 384 A HA 0.200 4.523 4.320 0.006 0.000 0.237 384 A C -2.050 175.554 177.584 0.033 0.000 1.053 384 A CA -0.622 51.446 52.037 0.051 0.000 0.755 384 A CB -0.980 18.047 19.000 0.045 0.000 0.980 384 A HN 0.517 nan 8.150 nan 0.000 0.506 385 P HA 0.238 nan 4.420 nan 0.000 0.264 385 P C 0.992 178.301 177.300 0.014 0.000 1.193 385 P CA 1.702 64.811 63.100 0.015 0.000 0.763 385 P CB 0.488 32.194 31.700 0.010 0.000 0.810 386 G N 1.747 110.554 108.800 0.012 0.000 2.162 386 G HA2 -0.148 3.815 3.960 0.006 0.000 0.260 386 G HA3 -0.148 3.815 3.960 0.006 0.000 0.260 386 G C 0.382 175.290 174.900 0.014 0.000 0.976 386 G CA 0.041 45.147 45.100 0.011 0.000 0.655 386 G HN 0.867 nan 8.290 nan 0.000 0.533 387 A N -0.820 122.011 122.820 0.018 0.000 2.316 387 A HA 0.799 5.122 4.320 0.006 0.000 0.284 387 A C 0.159 177.754 177.584 0.018 0.000 1.115 387 A CA -0.005 52.045 52.037 0.022 0.000 0.812 387 A CB 0.987 20.006 19.000 0.031 0.000 1.064 387 A HN 0.452 nan 8.150 nan 0.000 0.489 388 Q N 1.401 121.212 119.800 0.018 0.000 2.339 388 Q HA 0.450 4.794 4.340 0.006 0.000 0.268 388 Q C -0.866 175.141 176.000 0.012 0.000 1.027 388 Q CA -0.388 55.420 55.803 0.010 0.000 0.759 388 Q CB 0.956 29.698 28.738 0.006 0.000 1.244 388 Q HN 0.605 nan 8.270 nan 0.000 0.464 389 I N 3.191 123.765 120.570 0.008 0.000 2.556 389 I HA 0.102 4.275 4.170 0.006 0.000 0.284 389 I C 0.293 176.406 176.117 -0.006 0.000 1.114 389 I CA 0.239 61.554 61.300 0.025 0.000 1.418 389 I CB 0.599 38.631 38.000 0.054 0.000 1.394 389 I HN 0.580 nan 8.210 nan 0.000 0.552 390 Q N 5.843 125.675 119.800 0.052 0.000 2.293 390 Q HA 0.418 4.761 4.340 0.006 0.000 0.261 390 Q C -0.694 175.436 176.000 0.216 0.000 0.960 390 Q CA -0.516 55.325 55.803 0.064 0.000 0.882 390 Q CB 2.019 30.798 28.738 0.068 0.000 1.275 390 Q HN 0.585 nan 8.270 nan 0.000 0.445 391 H N 0.912 120.051 119.070 0.116 0.000 2.559 391 H HA 0.504 5.063 4.556 0.005 0.000 0.343 391 H C -0.401 175.014 175.328 0.145 0.000 1.209 391 H CA -1.026 55.119 56.048 0.162 0.000 1.287 391 H CB 1.444 31.376 29.762 0.282 0.000 1.650 391 H HN 0.455 nan 8.280 nan 0.000 0.567 392 K N 0.180 120.760 120.400 0.300 0.000 2.502 392 K HA 0.564 4.888 4.320 0.006 0.000 0.257 392 K C -1.284 175.461 176.600 0.243 0.000 0.938 392 K CA -0.892 55.524 56.287 0.214 0.000 0.819 392 K CB 2.642 35.229 32.500 0.145 0.000 1.333 392 K HN 0.392 nan 8.250 nan 0.000 0.434 393 S N -0.162 115.678 115.700 0.234 0.000 2.600 393 S HA 0.936 5.409 4.470 0.006 0.000 0.300 393 S C -0.534 174.184 174.600 0.196 0.000 1.087 393 S CA 0.267 58.637 58.200 0.283 0.000 0.965 393 S CB 1.625 65.025 63.200 0.333 0.000 1.089 393 S HN 1.054 nan 8.310 nan 0.000 0.496 394 G N 1.709 110.573 108.800 0.107 0.000 2.399 394 G HA2 0.173 4.136 3.960 0.006 0.000 0.256 394 G HA3 0.173 4.136 3.960 0.006 0.000 0.256 394 G C 0.157 174.923 174.900 -0.223 0.000 1.236 394 G CA -0.301 44.696 45.100 -0.173 0.000 0.914 394 G HN 0.542 nan 8.290 nan 0.000 0.482 395 I N 0.096 120.517 120.570 -0.249 0.000 2.226 395 I HA 0.027 4.200 4.170 0.006 0.000 0.245 395 I C 0.955 176.966 176.117 -0.176 0.000 1.100 395 I CA 1.482 62.596 61.300 -0.309 0.000 1.374 395 I CB -0.662 37.038 38.000 -0.501 0.000 1.057 395 I HN 0.042 nan 8.210 nan 0.000 0.413 396 V N 0.998 120.870 119.914 -0.070 0.000 2.409 396 V HA 0.281 4.404 4.120 0.006 0.000 0.291 396 V C 0.211 176.318 176.094 0.022 0.000 1.020 396 V CA -0.472 61.810 62.300 -0.030 0.000 0.848 396 V CB 1.802 33.635 31.823 0.017 0.000 0.990 396 V HN 0.115 nan 8.190 nan 0.000 0.430 397 S N 2.418 118.137 115.700 0.031 0.000 2.652 397 S HA 0.891 5.365 4.470 0.006 0.000 0.270 397 S C 0.426 175.177 174.600 0.251 0.000 1.243 397 S CA 0.145 58.432 58.200 0.146 0.000 0.999 397 S CB 1.716 64.989 63.200 0.122 0.000 0.973 397 S HN 1.156 nan 8.310 nan 0.000 0.544 398 G N -0.431 108.494 108.800 0.209 0.000 2.619 398 G HA2 0.540 4.503 3.960 0.006 0.000 0.305 398 G HA3 0.540 4.503 3.960 0.006 0.000 0.305 398 G C -1.860 172.871 174.900 -0.283 0.000 1.330 398 G CA -0.489 44.541 45.100 -0.116 0.000 0.789 398 G HN 0.622 nan 8.290 nan 0.000 0.487 399 V N 1.164 120.812 119.914 -0.444 0.000 2.459 399 V HA 0.324 4.448 4.120 0.006 0.000 0.295 399 V C 0.898 176.955 176.094 -0.063 0.000 1.029 399 V CA -0.500 61.653 62.300 -0.245 0.000 0.874 399 V CB 1.592 33.188 31.823 -0.379 0.000 0.985 399 V HN 0.722 nan 8.190 nan 0.000 0.438 400 Q N 2.501 122.326 119.800 0.041 0.000 2.079 400 Q HA 0.161 4.504 4.340 0.006 0.000 0.200 400 Q C 0.558 176.578 176.000 0.035 0.000 0.974 400 Q CA 1.339 57.167 55.803 0.042 0.000 0.840 400 Q CB 0.524 29.302 28.738 0.067 0.000 0.898 400 Q HN 0.941 nan 8.270 nan 0.000 0.430 401 A N -0.382 122.466 122.820 0.046 0.000 2.605 401 A HA 0.539 4.862 4.320 0.006 0.000 0.294 401 A C -1.957 175.668 177.584 0.069 0.000 1.062 401 A CA -0.610 51.460 52.037 0.054 0.000 0.682 401 A CB 1.056 20.089 19.000 0.055 0.000 1.278 401 A HN 0.089 nan 8.150 nan 0.000 0.410 402 L N 2.502 123.784 121.223 0.099 0.000 2.514 402 L HA 0.528 4.871 4.340 0.006 0.000 0.257 402 L C -2.691 174.263 176.870 0.141 0.000 1.101 402 L CA -1.363 53.541 54.840 0.106 0.000 0.911 402 L CB 1.941 44.063 42.059 0.105 0.000 1.162 402 L HN 0.442 nan 8.230 nan 0.000 0.477 403 P HA 0.276 nan 4.420 nan 0.000 0.281 403 P C -1.039 176.344 177.300 0.138 0.000 1.286 403 P CA 0.008 63.179 63.100 0.120 0.000 0.772 403 P CB 1.012 32.758 31.700 0.077 0.000 0.862 404 L N 4.089 125.437 121.223 0.209 0.000 2.342 404 L HA 0.689 5.032 4.340 0.006 0.000 0.271 404 L C 0.541 177.576 176.870 0.275 0.000 1.008 404 L CA -1.208 53.812 54.840 0.299 0.000 0.818 404 L CB 2.221 44.544 42.059 0.441 0.000 1.296 404 L HN 0.207 nan 8.230 nan 0.000 0.427 405 V N -1.183 118.911 119.914 0.301 0.000 3.040 405 V HA 0.814 4.937 4.120 0.006 0.000 0.312 405 V C -1.501 174.833 176.094 0.399 0.000 1.115 405 V CA -0.645 61.727 62.300 0.121 0.000 0.998 405 V CB 1.831 33.669 31.823 0.025 0.000 1.042 405 V HN 0.974 nan 8.190 nan 0.000 0.433 406 W N 0.184 121.558 121.300 0.123 0.000 3.059 406 W HA 0.718 5.378 4.660 0.001 0.000 0.329 406 W C -1.706 174.854 176.519 0.068 0.000 1.246 406 W CA -0.649 56.769 57.345 0.123 0.000 1.190 406 W CB 0.925 30.484 29.460 0.165 0.000 1.423 406 W HN 0.665 nan 8.180 nan 0.000 0.571 407 D N 1.895 122.463 120.400 0.280 0.000 2.313 407 D HA 0.351 4.994 4.640 0.006 0.000 0.239 407 D C -1.510 174.935 176.300 0.241 0.000 1.142 407 D CA -2.460 51.628 54.000 0.146 0.000 0.847 407 D CB 1.992 42.862 40.800 0.115 0.000 1.082 407 D HN 0.061 nan 8.370 nan 0.000 0.480 408 P HA -0.115 nan 4.420 nan 0.000 0.218 408 P C 0.865 178.246 177.300 0.135 0.000 1.146 408 P CA 1.168 64.391 63.100 0.205 0.000 0.813 408 P CB 0.230 31.986 31.700 0.092 0.000 0.778 409 A N -0.589 122.286 122.820 0.092 0.000 2.125 409 A HA -0.129 4.194 4.320 0.006 0.000 0.219 409 A C 1.978 179.601 177.584 0.064 0.000 1.156 409 A CA 1.984 54.058 52.037 0.062 0.000 0.671 409 A CB -1.600 17.427 19.000 0.045 0.000 0.794 409 A HN 0.347 nan 8.150 nan 0.000 0.459 410 T N -2.646 111.962 114.554 0.091 0.000 3.086 410 T HA 0.186 4.539 4.350 0.006 0.000 0.250 410 T C 0.810 175.541 174.700 0.051 0.000 1.074 410 T CA 0.644 62.788 62.100 0.073 0.000 0.988 410 T CB -0.748 68.175 68.868 0.093 0.000 0.988 410 T HN 0.510 nan 8.240 nan 0.000 0.530 411 T N -0.117 114.468 114.554 0.051 0.000 2.884 411 T HA 0.645 4.998 4.350 0.006 0.000 0.277 411 T C -0.692 173.993 174.700 -0.024 0.000 0.976 411 T CA -0.968 61.124 62.100 -0.014 0.000 0.956 411 T CB 1.698 70.551 68.868 -0.026 0.000 1.113 411 T HN 0.598 nan 8.240 nan 0.000 0.554 412 K N -0.468 119.895 120.400 -0.061 0.000 2.525 412 K HA 0.702 5.025 4.320 0.006 0.000 0.254 412 K C -1.175 175.386 176.600 -0.065 0.000 0.934 412 K CA -1.140 55.119 56.287 -0.047 0.000 0.802 412 K CB 1.878 34.357 32.500 -0.036 0.000 1.295 412 K HN 0.788 nan 8.250 nan 0.000 0.433 413 A N 2.792 125.587 122.820 -0.043 0.000 2.363 413 A HA 0.589 4.913 4.320 0.006 0.000 0.270 413 A C -0.385 177.175 177.584 -0.039 0.000 1.121 413 A CA -0.492 51.518 52.037 -0.045 0.000 0.800 413 A CB 0.718 19.701 19.000 -0.028 0.000 1.052 413 A HN 0.483 nan 8.150 nan 0.000 0.493 414 V N 0.000 119.888 119.914 -0.044 0.000 2.409 414 V HA 0.000 4.123 4.120 0.006 0.000 0.244 414 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 414 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556