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 1yj5_1_B DATA FIRST_RESID 140 DATA SEQUENCE RKSSLGWESL KKLLVFTASG VKPQGKVAAF DLDGTLITTR SGKVFPTSPS DATA SEQUENCE DWRILYPEIP KKLQELAAEG YKLVIFTNQX GIGRGKLPAE VFKGKVEAVL DATA SEQUENCE EKLGVPFQVL VATHAGLNRK PVSGXWDHLQ EQANEGIPIS VEDSVFVGDA DATA SEQUENCE AGRLANWAPG RKKKDFSCAD RLFALNVGLP FATPEEFFLK WPAARFELPA DATA SEQUENCE FDPRTISSAG PLYLPESSSL LSPNPEVVVA VGFPGAGKST FIQEHLVSAG DATA SEQUENCE YVHVNRDTLG SWQRCVSSCQ AALRQGKRVV IDNTNPDVPS RARYIQCAKD DATA SEQUENCE AGVPCRCFNF CATIEQARHN NRFREXTDPS HAPVSDXVXF SYRKQFEPPT DATA SEQUENCE LAEGFLEILE IPFRLQEHLD PALQRLYRQF SEG 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 140 R HA 0.000 nan 4.340 nan 0.000 0.208 140 R C 0.000 176.320 176.300 0.033 0.000 0.893 140 R CA 0.000 56.138 56.100 0.063 0.000 0.921 140 R CB 0.000 nan 30.300 nan 0.000 0.687 141 K N 0.346 120.748 120.400 0.003 0.000 2.443 141 K HA 0.810 5.129 4.320 -0.001 0.000 0.252 141 K C 0.181 176.768 176.600 -0.021 0.000 0.933 141 K CA -0.201 56.072 56.287 -0.024 0.000 0.792 141 K CB 1.168 33.641 32.500 -0.045 0.000 1.185 141 K HN 2.288 nan 8.250 nan 0.000 0.425 142 S N 0.449 116.130 115.700 -0.032 0.000 3.551 142 S HA -0.098 4.372 4.470 -0.001 0.000 0.547 142 S C 0.031 174.607 174.600 -0.040 0.000 0.699 142 S CA 0.462 58.636 58.200 -0.044 0.000 1.399 142 S CB -1.567 61.608 63.200 -0.043 0.000 0.922 142 S HN 1.041 nan 8.310 nan 0.000 0.818 143 S N 0.789 116.456 115.700 -0.055 0.000 2.568 143 S HA 0.787 5.257 4.470 -0.001 0.000 0.302 143 S C 1.731 176.267 174.600 -0.108 0.000 1.082 143 S CA -0.301 57.866 58.200 -0.055 0.000 1.009 143 S CB 1.614 64.800 63.200 -0.024 0.000 1.069 143 S HN 1.133 nan 8.310 nan 0.000 0.500 144 L N 0.964 122.136 121.223 -0.086 0.000 2.217 144 L HA 0.441 4.780 4.340 -0.001 0.000 0.211 144 L C 1.304 178.054 176.870 -0.201 0.000 1.107 144 L CA 2.260 57.034 54.840 -0.110 0.000 0.783 144 L CB -1.737 40.293 42.059 -0.049 0.000 0.919 144 L HN 0.899 nan 8.230 nan 0.000 0.442 145 G N -3.417 105.262 108.800 -0.202 0.000 3.453 145 G HA2 0.330 4.289 3.960 -0.001 0.000 0.165 145 G HA3 0.330 4.289 3.960 -0.001 0.000 0.165 145 G C -1.224 173.535 174.900 -0.234 0.000 1.220 145 G CA -0.234 44.652 45.100 -0.357 0.000 1.305 145 G HN 0.308 nan 8.290 nan 0.000 0.695 146 W N 2.744 124.149 121.300 0.175 0.000 2.261 146 W HA 0.543 5.203 4.660 -0.000 0.000 0.323 146 W C 0.287 176.869 176.519 0.104 0.000 1.243 146 W CA 0.028 57.501 57.345 0.214 0.000 1.210 146 W CB 0.896 30.490 29.460 0.224 0.000 1.149 146 W HN 0.509 nan 8.180 nan 0.000 0.562 147 E N 0.772 121.224 120.200 0.421 0.000 2.304 147 E HA 0.460 4.810 4.350 -0.001 0.000 0.277 147 E C -1.319 175.425 176.600 0.241 0.000 0.898 147 E CA -1.055 55.497 56.400 0.254 0.000 0.764 147 E CB 1.561 31.357 29.700 0.160 0.000 1.216 147 E HN 0.071 nan 8.360 nan 0.000 0.419 148 S N 3.468 119.266 115.700 0.165 0.000 2.464 148 S HA 0.280 4.750 4.470 -0.001 0.000 0.313 148 S C -0.064 174.593 174.600 0.095 0.000 1.078 148 S CA -0.576 57.697 58.200 0.123 0.000 1.096 148 S CB -0.167 63.081 63.200 0.080 0.000 1.032 148 S HN 0.374 nan 8.310 nan 0.000 0.498 149 L N 2.295 123.571 121.223 0.090 0.000 2.770 149 L HA 0.453 4.792 4.340 -0.001 0.000 0.229 149 L C 0.880 177.781 176.870 0.052 0.000 1.173 149 L CA -0.821 54.058 54.840 0.066 0.000 0.871 149 L CB 0.250 42.337 42.059 0.048 0.000 1.682 149 L HN 0.374 nan 8.230 nan 0.000 0.523 150 K N 1.298 121.722 120.400 0.039 0.000 2.294 150 K HA 0.028 4.348 4.320 -0.001 0.000 0.288 150 K C -0.444 176.174 176.600 0.029 0.000 1.072 150 K CA 0.001 56.302 56.287 0.024 0.000 0.960 150 K CB -0.234 32.276 32.500 0.016 0.000 1.043 150 K HN 0.523 nan 8.250 nan 0.000 0.455 151 K N 0.564 120.999 120.400 0.058 0.000 3.069 151 K HA -0.226 4.094 4.320 -0.001 0.000 0.267 151 K C -0.530 176.151 176.600 0.136 0.000 1.082 151 K CA 0.831 57.218 56.287 0.168 0.000 0.782 151 K CB -1.406 31.149 32.500 0.091 0.000 1.230 151 K HN 0.635 nan 8.250 nan 0.000 0.488 152 L N 0.052 121.329 121.223 0.091 0.000 2.565 152 L HA 0.446 4.786 4.340 -0.001 0.000 0.261 152 L C -1.607 175.320 176.870 0.095 0.000 0.932 152 L CA -0.543 54.332 54.840 0.059 0.000 0.878 152 L CB 1.701 43.733 42.059 -0.045 0.000 1.333 152 L HN 0.095 nan 8.230 nan 0.000 0.409 153 L N 5.402 126.722 121.223 0.162 0.000 2.322 153 L HA 0.776 5.115 4.340 -0.001 0.000 0.281 153 L C -0.956 176.142 176.870 0.379 0.000 1.014 153 L CA -0.964 54.053 54.840 0.295 0.000 0.815 153 L CB 1.971 44.223 42.059 0.322 0.000 1.247 153 L HN 0.355 nan 8.230 nan 0.000 0.421 154 V N 3.428 123.568 119.914 0.377 0.000 2.483 154 V HA 0.376 4.496 4.120 -0.001 0.000 0.297 154 V C -0.790 175.357 176.094 0.089 0.000 1.027 154 V CA -0.533 61.896 62.300 0.215 0.000 0.855 154 V CB 1.887 33.788 31.823 0.129 0.000 0.995 154 V HN 0.432 nan 8.190 nan 0.000 0.424 155 F N 3.526 123.200 119.950 -0.459 0.000 2.436 155 F HA 0.729 5.256 4.527 -0.001 0.000 0.340 155 F C 0.251 175.795 175.800 -0.428 0.000 1.113 155 F CA -0.018 57.453 58.000 -0.881 0.000 1.022 155 F CB 1.910 39.854 39.000 -1.761 0.000 1.128 155 F HN 0.458 nan 8.300 nan 0.000 0.466 156 T N 6.040 119.964 114.554 -1.049 0.000 2.864 156 T HA 0.675 5.024 4.350 -0.001 0.000 0.299 156 T C -0.175 173.913 174.700 -1.019 0.000 1.011 156 T CA -0.520 61.139 62.100 -0.735 0.000 0.975 156 T CB 1.035 69.674 68.868 -0.381 0.000 0.962 156 T HN 0.810 nan 8.240 nan 0.000 0.448 157 A N 3.082 125.466 122.820 -0.726 0.000 2.346 157 A HA 0.653 4.973 4.320 -0.001 0.000 0.252 157 A C 0.888 178.331 177.584 -0.234 0.000 1.089 157 A CA -0.655 51.137 52.037 -0.408 0.000 0.797 157 A CB 0.047 19.053 19.000 0.010 0.000 1.047 157 A HN 0.937 nan 8.150 nan 0.000 0.494 158 S N -0.067 115.554 115.700 -0.131 0.000 2.562 158 S HA 0.464 4.934 4.470 -0.001 0.000 0.281 158 S C 1.061 175.627 174.600 -0.056 0.000 1.333 158 S CA 0.204 58.354 58.200 -0.084 0.000 1.052 158 S CB 0.728 63.901 63.200 -0.045 0.000 0.884 158 S HN 2.560 nan 8.310 nan 0.000 0.506 159 G N 0.801 109.568 108.800 -0.055 0.000 2.157 159 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.248 159 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.248 159 G C -0.013 174.856 174.900 -0.052 0.000 0.979 159 G CA -0.098 44.977 45.100 -0.042 0.000 0.650 159 G HN 1.160 nan 8.290 nan 0.000 0.529 160 V N 1.592 121.462 119.914 -0.073 0.000 2.427 160 V HA 0.389 4.509 4.120 -0.001 0.000 0.268 160 V C 0.650 176.704 176.094 -0.068 0.000 1.046 160 V CA 0.197 62.450 62.300 -0.078 0.000 0.970 160 V CB 1.035 32.797 31.823 -0.103 0.000 1.001 160 V HN 0.374 nan 8.190 nan 0.000 0.476 161 K N 6.624 126.991 120.400 -0.056 0.000 2.123 161 K HA 0.550 4.870 4.320 -0.001 0.000 0.259 161 K C -2.696 173.875 176.600 -0.048 0.000 0.960 161 K CA -1.799 54.459 56.287 -0.048 0.000 0.872 161 K CB 1.154 33.632 32.500 -0.038 0.000 1.079 161 K HN 0.344 nan 8.250 nan 0.000 0.440 162 P HA 0.105 nan 4.420 nan 0.000 0.275 162 P C -0.991 176.284 177.300 -0.042 0.000 1.227 162 P CA -0.334 62.737 63.100 -0.048 0.000 0.781 162 P CB 0.800 32.469 31.700 -0.052 0.000 0.906 163 Q N 0.531 120.308 119.800 -0.038 0.000 2.495 163 Q HA 0.405 4.745 4.340 -0.001 0.000 0.287 163 Q C 1.231 177.209 176.000 -0.036 0.000 1.078 163 Q CA -0.719 55.060 55.803 -0.040 0.000 0.793 163 Q CB 1.615 30.329 28.738 -0.039 0.000 1.459 163 Q HN 0.525 nan 8.270 nan 0.000 0.422 164 G N 0.361 109.132 108.800 -0.048 0.000 2.650 164 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.214 164 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.214 164 G C 0.218 175.106 174.900 -0.019 0.000 1.136 164 G CA 0.446 45.526 45.100 -0.034 0.000 0.789 164 G HN 0.422 nan 8.290 nan 0.000 0.536 165 K N -1.155 119.216 120.400 -0.049 0.000 2.480 165 K HA 0.745 5.064 4.320 -0.001 0.000 0.258 165 K C -2.011 174.649 176.600 0.099 0.000 0.990 165 K CA -0.925 55.360 56.287 -0.004 0.000 0.857 165 K CB 2.776 35.165 32.500 -0.186 0.000 1.384 165 K HN -0.172 nan 8.250 nan 0.000 0.446 166 V N 0.540 120.616 119.914 0.271 0.000 2.623 166 V HA 0.509 4.628 4.120 -0.001 0.000 0.304 166 V C -1.050 175.238 176.094 0.322 0.000 1.054 166 V CA -0.843 61.646 62.300 0.315 0.000 0.882 166 V CB 1.754 33.800 31.823 0.372 0.000 1.002 166 V HN 0.968 nan 8.190 nan 0.000 0.424 167 A N 3.958 126.905 122.820 0.212 0.000 2.294 167 A HA 0.862 5.181 4.320 -0.001 0.000 0.316 167 A C 0.238 177.605 177.584 -0.362 0.000 1.359 167 A CA -0.009 51.946 52.037 -0.137 0.000 0.956 167 A CB 0.425 19.370 19.000 -0.091 0.000 1.155 167 A HN 1.305 nan 8.150 nan 0.000 0.544 168 A N 2.594 125.182 122.820 -0.387 0.000 2.324 168 A HA 0.887 5.207 4.320 -0.001 0.000 0.330 168 A C -0.799 176.530 177.584 -0.425 0.000 1.165 168 A CA -0.365 51.635 52.037 -0.061 0.000 0.813 168 A CB 0.450 19.847 19.000 0.662 0.000 1.197 168 A HN 0.687 nan 8.150 nan 0.000 0.484 169 F N 0.142 120.270 119.950 0.297 0.000 2.603 169 F HA 0.457 4.984 4.527 -0.001 0.000 0.317 169 F C 0.166 176.038 175.800 0.120 0.000 1.066 169 F CA -0.630 57.386 58.000 0.027 0.000 0.941 169 F CB 1.824 40.856 39.000 0.055 0.000 1.291 169 F HN 0.654 nan 8.300 nan 0.000 0.472 170 D N 0.543 121.020 120.400 0.128 0.000 2.387 170 D HA 0.247 4.887 4.640 -0.001 0.000 0.251 170 D C 0.265 176.638 176.300 0.121 0.000 1.141 170 D CA -0.263 53.839 54.000 0.171 0.000 0.987 170 D CB 1.173 42.029 40.800 0.094 0.000 1.116 170 D HN 0.414 nan 8.370 nan 0.000 0.491 171 L N 0.412 121.693 121.223 0.096 0.000 2.416 171 L HA 0.188 4.527 4.340 -0.001 0.000 0.188 171 L C -0.323 176.559 176.870 0.020 0.000 1.145 171 L CA 0.473 55.329 54.840 0.026 0.000 0.826 171 L CB -0.237 41.855 42.059 0.056 0.000 1.064 171 L HN 0.416 nan 8.230 nan 0.000 0.490 172 D N 0.995 121.429 120.400 0.057 0.000 2.346 172 D HA 0.331 4.971 4.640 -0.001 0.000 0.260 172 D C 0.971 177.297 176.300 0.044 0.000 1.252 172 D CA 1.029 55.059 54.000 0.050 0.000 0.895 172 D CB 0.720 41.561 40.800 0.068 0.000 1.097 172 D HN 0.594 nan 8.370 nan 0.000 0.489 173 G N 2.284 111.095 108.800 0.019 0.000 2.157 173 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.248 173 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.248 173 G C 0.997 175.908 174.900 0.018 0.000 0.979 173 G CA 0.637 45.748 45.100 0.018 0.000 0.650 173 G HN 0.539 nan 8.290 nan 0.000 0.529 174 T N -0.874 113.685 114.554 0.010 0.000 3.232 174 T HA 0.333 4.683 4.350 -0.001 0.000 0.259 174 T C 2.190 176.894 174.700 0.007 0.000 0.987 174 T CA 0.884 63.012 62.100 0.047 0.000 1.096 174 T CB 0.127 69.036 68.868 0.067 0.000 1.131 174 T HN 0.134 nan 8.240 nan 0.000 0.445 175 L N 0.618 121.805 121.223 -0.061 0.000 2.388 175 L HA 0.476 4.815 4.340 -0.001 0.000 0.209 175 L C 0.173 176.943 176.870 -0.167 0.000 1.061 175 L CA 0.230 54.971 54.840 -0.164 0.000 0.834 175 L CB 0.293 42.221 42.059 -0.218 0.000 1.029 175 L HN 0.313 nan 8.230 nan 0.000 0.473 176 I N -4.837 115.665 120.570 -0.113 0.000 2.934 176 I HA 0.671 4.841 4.170 -0.001 0.000 0.306 176 I C -0.377 175.722 176.117 -0.030 0.000 1.110 176 I CA -0.359 60.913 61.300 -0.047 0.000 1.019 176 I CB 2.156 40.150 38.000 -0.011 0.000 1.227 176 I HN -0.330 nan 8.210 nan 0.000 0.434 177 T N 0.768 115.323 114.554 0.002 0.000 2.865 177 T HA 0.604 4.954 4.350 -0.001 0.000 0.294 177 T C -0.575 174.157 174.700 0.053 0.000 1.119 177 T CA -0.163 61.937 62.100 -0.000 0.000 1.007 177 T CB 1.375 70.204 68.868 -0.064 0.000 1.225 177 T HN 1.047 nan 8.240 nan 0.000 0.515 178 T N 0.702 115.279 114.554 0.040 0.000 2.930 178 T HA 0.243 4.592 4.350 -0.001 0.000 0.306 178 T C 1.186 175.893 174.700 0.012 0.000 1.045 178 T CA -0.351 61.779 62.100 0.050 0.000 1.134 178 T CB 0.752 69.640 68.868 0.033 0.000 0.961 178 T HN 0.710 nan 8.240 nan 0.000 0.545 179 R N 1.567 122.067 120.500 -0.000 0.000 2.093 179 R HA -0.076 4.264 4.340 -0.001 0.000 0.224 179 R C 2.512 178.791 176.300 -0.035 0.000 1.101 179 R CA 1.429 57.501 56.100 -0.046 0.000 0.979 179 R CB -0.427 29.815 30.300 -0.097 0.000 0.877 179 R HN 0.856 nan 8.270 nan 0.000 0.441 180 S N -1.252 114.438 115.700 -0.018 0.000 2.383 180 S HA 0.045 4.514 4.470 -0.001 0.000 0.227 180 S C 1.609 176.200 174.600 -0.016 0.000 1.026 180 S CA 0.953 59.144 58.200 -0.014 0.000 0.981 180 S CB -0.028 63.172 63.200 0.000 0.000 0.818 180 S HN 0.597 nan 8.310 nan 0.000 0.472 181 G N 0.771 109.561 108.800 -0.016 0.000 2.195 181 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.224 181 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.224 181 G C 0.085 174.965 174.900 -0.033 0.000 0.990 181 G CA 0.095 45.181 45.100 -0.023 0.000 0.639 181 G HN 0.552 nan 8.290 nan 0.000 0.514 182 K N 0.190 120.570 120.400 -0.033 0.000 2.102 182 K HA 0.525 4.845 4.320 -0.001 0.000 0.244 182 K C 1.849 178.382 176.600 -0.111 0.000 1.021 182 K CA -0.038 56.212 56.287 -0.061 0.000 0.913 182 K CB 1.482 33.963 32.500 -0.031 0.000 1.062 182 K HN -0.017 nan 8.250 nan 0.000 0.485 183 V N 1.057 120.826 119.914 -0.242 0.000 2.343 183 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 183 V C 0.848 176.696 176.094 -0.409 0.000 1.051 183 V CA 1.472 63.514 62.300 -0.431 0.000 1.036 183 V CB -0.430 30.939 31.823 -0.757 0.000 0.654 183 V HN 0.475 nan 8.190 nan 0.000 0.451 184 F N 0.167 120.099 119.950 -0.030 0.000 2.422 184 F HA 0.501 5.028 4.527 -0.000 0.000 0.333 184 F C -2.126 173.673 175.800 -0.001 0.000 1.095 184 F CA -2.842 55.146 58.000 -0.021 0.000 1.038 184 F CB 0.477 39.460 39.000 -0.028 0.000 1.156 184 F HN -0.081 nan 8.300 nan 0.000 0.483 185 P HA 0.083 nan 4.420 nan 0.000 0.268 185 P C 0.237 177.606 177.300 0.116 0.000 1.204 185 P CA 0.055 63.240 63.100 0.141 0.000 0.768 185 P CB 0.740 32.527 31.700 0.144 0.000 0.842 186 T N -1.041 113.563 114.554 0.084 0.000 3.054 186 T HA 0.093 4.443 4.350 -0.001 0.000 0.259 186 T C 0.749 175.478 174.700 0.049 0.000 1.092 186 T CA 0.405 62.541 62.100 0.059 0.000 1.121 186 T CB -0.088 68.804 68.868 0.040 0.000 0.912 186 T HN 0.627 nan 8.240 nan 0.000 0.489 187 S N -0.037 115.701 115.700 0.062 0.000 2.625 187 S HA 0.475 4.945 4.470 -0.001 0.000 0.271 187 S C -2.882 171.778 174.600 0.101 0.000 1.161 187 S CA -1.312 56.924 58.200 0.060 0.000 0.820 187 S CB 1.565 64.788 63.200 0.038 0.000 1.137 187 S HN -0.208 nan 8.310 nan 0.000 0.470 188 P HA 0.034 nan 4.420 nan 0.000 0.228 188 P C 0.986 178.442 177.300 0.260 0.000 1.151 188 P CA 1.075 64.259 63.100 0.140 0.000 0.770 188 P CB -0.073 31.679 31.700 0.086 0.000 0.786 189 S N -2.558 113.247 115.700 0.175 0.000 2.554 189 S HA 0.089 4.559 4.470 -0.001 0.000 0.226 189 S C 0.783 175.346 174.600 -0.061 0.000 0.980 189 S CA -0.308 57.943 58.200 0.085 0.000 0.939 189 S CB -0.677 62.503 63.200 -0.033 0.000 0.832 189 S HN -0.106 nan 8.310 nan 0.000 0.486 190 D N 3.330 123.787 120.400 0.095 0.000 2.801 190 D HA 0.177 4.817 4.640 -0.001 0.000 0.232 190 D C -0.279 176.118 176.300 0.161 0.000 1.128 190 D CA -0.292 53.741 54.000 0.055 0.000 1.003 190 D CB -0.421 40.422 40.800 0.072 0.000 1.110 190 D HN 0.618 nan 8.370 nan 0.000 0.477 191 W N 1.346 122.627 121.300 -0.031 0.000 3.137 191 W HA 0.564 5.224 4.660 -0.001 0.000 0.324 191 W C -1.254 175.229 176.519 -0.060 0.000 1.253 191 W CA -1.119 56.198 57.345 -0.045 0.000 1.183 191 W CB 0.449 29.881 29.460 -0.048 0.000 1.424 191 W HN 0.066 nan 8.180 nan 0.000 0.566 192 R N 1.160 121.767 120.500 0.178 0.000 2.680 192 R HA 0.651 4.991 4.340 -0.001 0.000 0.269 192 R C -1.138 175.255 176.300 0.156 0.000 1.026 192 R CA -1.075 55.038 56.100 0.022 0.000 0.889 192 R CB 1.908 32.148 30.300 -0.100 0.000 1.241 192 R HN 0.466 nan 8.270 nan 0.000 0.463 193 I N 3.016 123.654 120.570 0.114 0.000 2.683 193 I HA -0.120 4.050 4.170 -0.001 0.000 0.286 193 I C 1.492 177.538 176.117 -0.117 0.000 1.175 193 I CA -0.173 61.135 61.300 0.013 0.000 1.429 193 I CB 0.671 38.668 38.000 -0.005 0.000 1.371 193 I HN 0.631 nan 8.210 nan 0.000 0.569 194 L N 8.781 129.867 121.223 -0.229 0.000 2.017 194 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 194 L C -0.133 176.361 176.870 -0.627 0.000 1.073 194 L CA 1.845 56.407 54.840 -0.463 0.000 0.745 194 L CB -0.273 41.444 42.059 -0.569 0.000 0.894 194 L HN 0.439 nan 8.230 nan 0.000 0.432 195 Y N -2.145 118.041 120.300 -0.190 0.000 2.442 195 Y HA 0.327 4.876 4.550 -0.001 0.000 0.344 195 Y C -1.668 174.117 175.900 -0.192 0.000 0.976 195 Y CA -2.062 55.925 58.100 -0.188 0.000 1.040 195 Y CB 1.117 39.437 38.460 -0.233 0.000 1.228 195 Y HN -0.167 nan 8.280 nan 0.000 0.451 196 P HA -0.142 nan 4.420 nan 0.000 0.219 196 P C 0.499 177.782 177.300 -0.029 0.000 1.146 196 P CA 1.405 64.502 63.100 -0.005 0.000 0.808 196 P CB 0.365 32.074 31.700 0.014 0.000 0.779 197 E N -1.086 119.094 120.200 -0.032 0.000 2.347 197 E HA -0.058 4.292 4.350 -0.001 0.000 0.196 197 E C 1.829 178.389 176.600 -0.067 0.000 1.008 197 E CA 0.413 56.796 56.400 -0.029 0.000 0.852 197 E CB -0.723 28.974 29.700 -0.005 0.000 0.783 197 E HN 0.279 nan 8.360 nan 0.000 0.505 198 I N 1.099 121.515 120.570 -0.255 0.000 2.099 198 I HA -0.224 3.946 4.170 -0.001 0.000 0.239 198 I C -0.747 175.298 176.117 -0.119 0.000 1.066 198 I CA 1.223 62.242 61.300 -0.468 0.000 1.324 198 I CB -1.267 36.282 38.000 -0.753 0.000 1.037 198 I HN 0.109 nan 8.210 nan 0.000 0.401 199 P HA -0.226 nan 4.420 nan 0.000 0.215 199 P C 1.553 178.876 177.300 0.038 0.000 1.153 199 P CA 1.420 64.520 63.100 -0.001 0.000 0.853 199 P CB -0.173 31.526 31.700 -0.001 0.000 0.788 200 K N 0.532 120.953 120.400 0.035 0.000 2.057 200 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 200 K C 2.017 178.665 176.600 0.080 0.000 1.049 200 K CA 1.767 58.083 56.287 0.048 0.000 0.931 200 K CB -0.478 32.043 32.500 0.035 0.000 0.714 200 K HN -0.144 nan 8.250 nan 0.000 0.440 201 K N 1.204 121.683 120.400 0.131 0.000 2.097 201 K HA -0.026 4.294 4.320 -0.001 0.000 0.206 201 K C 2.193 178.917 176.600 0.208 0.000 1.049 201 K CA 1.106 57.511 56.287 0.196 0.000 0.933 201 K CB -0.292 32.449 32.500 0.401 0.000 0.717 201 K HN 0.204 nan 8.250 nan 0.000 0.442 202 L N 0.038 121.381 121.223 0.200 0.000 2.093 202 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 202 L C 2.492 179.417 176.870 0.092 0.000 1.085 202 L CA 1.368 56.300 54.840 0.153 0.000 0.755 202 L CB -0.392 41.739 42.059 0.120 0.000 0.904 202 L HN 0.280 nan 8.230 nan 0.000 0.435 203 Q N -0.293 119.552 119.800 0.076 0.000 2.079 203 Q HA -0.230 4.110 4.340 -0.001 0.000 0.200 203 Q C 2.192 178.230 176.000 0.063 0.000 0.974 203 Q CA 1.465 57.301 55.803 0.055 0.000 0.840 203 Q CB -0.046 28.719 28.738 0.045 0.000 0.898 203 Q HN 0.404 nan 8.270 nan 0.000 0.430 204 E N 0.538 120.779 120.200 0.069 0.000 2.118 204 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 204 E C 1.778 178.431 176.600 0.088 0.000 0.992 204 E CA 0.878 57.317 56.400 0.065 0.000 0.804 204 E CB 0.009 29.737 29.700 0.046 0.000 0.741 204 E HN 0.351 nan 8.360 nan 0.000 0.458 205 L N 0.198 121.478 121.223 0.096 0.000 2.109 205 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 205 L C 2.690 179.690 176.870 0.216 0.000 1.086 205 L CA 0.876 55.785 54.840 0.115 0.000 0.760 205 L CB -0.377 41.718 42.059 0.060 0.000 0.910 205 L HN 0.161 nan 8.230 nan 0.000 0.437 206 A N 0.220 123.114 122.820 0.125 0.000 1.877 206 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 206 A C 2.507 180.143 177.584 0.087 0.000 1.186 206 A CA 1.761 53.849 52.037 0.085 0.000 0.620 206 A CB -0.755 18.259 19.000 0.022 0.000 0.822 206 A HN 0.382 nan 8.150 nan 0.000 0.443 207 A N -0.796 122.074 122.820 0.083 0.000 2.019 207 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 207 A C 1.757 179.392 177.584 0.086 0.000 1.164 207 A CA 1.863 53.941 52.037 0.068 0.000 0.644 207 A CB -0.320 18.714 19.000 0.057 0.000 0.805 207 A HN 0.407 nan 8.150 nan 0.000 0.449 208 E N -1.177 119.113 120.200 0.151 0.000 2.476 208 E HA 0.293 4.643 4.350 -0.001 0.000 0.191 208 E C 1.057 177.716 176.600 0.099 0.000 1.064 208 E CA 0.590 57.096 56.400 0.176 0.000 0.866 208 E CB -0.301 29.593 29.700 0.323 0.000 0.952 208 E HN 0.711 nan 8.360 nan 0.000 0.492 209 G N 0.250 109.098 108.800 0.080 0.000 2.149 209 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.235 209 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.235 209 G C -0.449 174.406 174.900 -0.075 0.000 1.018 209 G CA -0.132 44.957 45.100 -0.019 0.000 0.728 209 G HN 0.233 nan 8.290 nan 0.000 0.508 210 Y N 0.291 120.607 120.300 0.028 0.000 2.327 210 Y HA 0.463 5.013 4.550 -0.001 0.000 0.336 210 Y C 0.947 176.852 175.900 0.008 0.000 1.035 210 Y CA -0.431 57.690 58.100 0.036 0.000 1.165 210 Y CB 1.082 39.582 38.460 0.067 0.000 1.181 210 Y HN 0.165 nan 8.280 nan 0.000 0.494 211 K N 3.962 124.438 120.400 0.127 0.000 2.368 211 K HA 0.305 4.625 4.320 -0.001 0.000 0.282 211 K C -1.322 175.312 176.600 0.057 0.000 1.035 211 K CA -0.293 56.024 56.287 0.051 0.000 0.973 211 K CB 0.303 32.818 32.500 0.025 0.000 0.957 211 K HN 0.655 nan 8.250 nan 0.000 0.474 212 L N 5.118 126.297 121.223 -0.074 0.000 2.257 212 L HA 0.348 4.688 4.340 -0.001 0.000 0.290 212 L C -0.810 176.048 176.870 -0.020 0.000 1.044 212 L CA -0.717 54.016 54.840 -0.179 0.000 0.810 212 L CB 1.509 43.096 42.059 -0.787 0.000 1.193 212 L HN 0.319 nan 8.230 nan 0.000 0.425 213 V N 4.533 124.608 119.914 0.268 0.000 2.823 213 V HA 0.514 4.633 4.120 -0.001 0.000 0.312 213 V C -0.186 176.090 176.094 0.304 0.000 1.072 213 V CA -0.536 61.889 62.300 0.208 0.000 0.937 213 V CB 2.594 34.357 31.823 -0.101 0.000 1.013 213 V HN 0.481 nan 8.190 nan 0.000 0.430 214 I N 3.436 124.060 120.570 0.089 0.000 2.389 214 I HA 0.460 4.630 4.170 -0.001 0.000 0.288 214 I C -1.206 174.836 176.117 -0.125 0.000 0.999 214 I CA -0.138 61.186 61.300 0.041 0.000 1.129 214 I CB 1.477 39.449 38.000 -0.047 0.000 1.288 214 I HN 0.458 nan 8.210 nan 0.000 0.444 215 F N 4.359 124.463 119.950 0.257 0.000 2.332 215 F HA 0.382 4.909 4.527 -0.001 0.000 0.368 215 F C 0.556 176.417 175.800 0.102 0.000 1.110 215 F CA -0.525 57.547 58.000 0.120 0.000 1.087 215 F CB 1.685 40.632 39.000 -0.088 0.000 1.235 215 F HN 0.271 nan 8.300 nan 0.000 0.470 216 T N 3.627 118.333 114.554 0.253 0.000 2.841 216 T HA 0.352 4.702 4.350 -0.001 0.000 0.283 216 T C -0.635 174.126 174.700 0.101 0.000 1.000 216 T CA -0.710 61.499 62.100 0.180 0.000 0.977 216 T CB 0.686 69.687 68.868 0.222 0.000 0.979 216 T HN 0.591 nan 8.240 nan 0.000 0.446 217 N N 4.209 122.941 118.700 0.053 0.000 2.419 217 N HA 0.358 5.098 4.740 -0.001 0.000 0.264 217 N C -0.437 175.025 175.510 -0.080 0.000 1.031 217 N CA -0.715 52.336 53.050 0.000 0.000 0.951 217 N CB 0.749 39.250 38.487 0.024 0.000 1.101 217 N HN 0.504 nan 8.380 nan 0.000 0.488 221 I N 1.781 122.206 120.570 -0.242 0.000 2.202 221 I HA 0.037 4.207 4.170 -0.001 0.000 0.242 221 I C 2.922 178.885 176.117 -0.257 0.000 1.091 221 I CA 1.584 62.745 61.300 -0.231 0.000 1.368 221 I CB -0.367 37.484 38.000 -0.249 0.000 1.058 221 I HN 0.198 nan 8.210 nan 0.000 0.410 222 G N 0.736 109.298 108.800 -0.398 0.000 2.402 222 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 222 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 222 G C 1.801 176.574 174.900 -0.212 0.000 1.162 222 G CA 0.244 44.984 45.100 -0.600 0.000 0.777 222 G HN 0.274 nan 8.290 nan 0.000 0.539 223 R N 0.020 120.428 120.500 -0.155 0.000 2.307 223 R HA 0.137 4.477 4.340 -0.001 0.000 0.199 223 R C 1.899 178.156 176.300 -0.071 0.000 1.000 223 R CA 0.533 56.586 56.100 -0.078 0.000 1.023 223 R CB -0.024 30.231 30.300 -0.075 0.000 0.908 223 R HN 0.437 nan 8.270 nan 0.000 0.473 224 G N 1.071 109.817 108.800 -0.089 0.000 2.179 224 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 224 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 224 G C 0.811 175.663 174.900 -0.079 0.000 0.977 224 G CA 0.610 45.667 45.100 -0.071 0.000 0.641 224 G HN 0.355 nan 8.290 nan 0.000 0.533 225 K N -0.795 119.546 120.400 -0.098 0.000 2.103 225 K HA 0.215 4.535 4.320 -0.001 0.000 0.204 225 K C 0.793 177.327 176.600 -0.109 0.000 1.052 225 K CA 0.957 57.180 56.287 -0.108 0.000 0.945 225 K CB -0.031 32.388 32.500 -0.134 0.000 0.722 225 K HN 0.459 nan 8.250 nan 0.000 0.443 226 L N 1.747 122.899 121.223 -0.119 0.000 2.349 226 L HA 0.421 4.761 4.340 -0.001 0.000 0.278 226 L C -2.752 174.062 176.870 -0.093 0.000 0.996 226 L CA -2.383 52.394 54.840 -0.107 0.000 0.825 226 L CB 1.783 43.761 42.059 -0.136 0.000 1.243 226 L HN -0.135 nan 8.230 nan 0.000 0.412 227 P HA 0.206 nan 4.420 nan 0.000 0.271 227 P C 0.019 177.282 177.300 -0.061 0.000 1.216 227 P CA -0.136 62.928 63.100 -0.060 0.000 0.771 227 P CB 1.184 32.857 31.700 -0.045 0.000 0.864 228 A N 3.554 126.326 122.820 -0.080 0.000 1.972 228 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 228 A C 1.812 179.314 177.584 -0.137 0.000 1.169 228 A CA 1.420 53.395 52.037 -0.103 0.000 0.635 228 A CB -0.751 18.179 19.000 -0.117 0.000 0.810 228 A HN 0.483 nan 8.150 nan 0.000 0.446 229 E N -0.217 119.910 120.200 -0.123 0.000 2.216 229 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 229 E C 2.119 178.649 176.600 -0.115 0.000 0.988 229 E CA 0.983 57.295 56.400 -0.146 0.000 0.834 229 E CB -0.376 29.262 29.700 -0.102 0.000 0.772 229 E HN 0.437 nan 8.360 nan 0.000 0.479 230 V N 0.841 120.720 119.914 -0.058 0.000 2.379 230 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 230 V C 2.091 178.180 176.094 -0.009 0.000 1.044 230 V CA 1.375 63.660 62.300 -0.024 0.000 1.036 230 V CB -0.552 31.273 31.823 0.003 0.000 0.664 230 V HN 0.126 nan 8.190 nan 0.000 0.453 231 F N 1.135 120.996 119.950 -0.149 0.000 2.146 231 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 231 F C 2.318 178.005 175.800 -0.187 0.000 1.096 231 F CA 1.603 59.511 58.000 -0.152 0.000 1.275 231 F CB -0.245 38.668 39.000 -0.146 0.000 1.008 231 F HN -0.012 nan 8.300 nan 0.000 0.480 232 K N -0.216 119.990 120.400 -0.323 0.000 2.063 232 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 232 K C 2.339 178.783 176.600 -0.260 0.000 1.048 232 K CA 1.395 57.365 56.287 -0.529 0.000 0.928 232 K CB -0.959 31.006 32.500 -0.891 0.000 0.713 232 K HN 0.431 nan 8.250 nan 0.000 0.442 233 G N 1.218 109.893 108.800 -0.207 0.000 2.422 233 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 233 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 233 G C 1.392 176.193 174.900 -0.165 0.000 1.140 233 G CA 0.523 45.545 45.100 -0.130 0.000 0.775 233 G HN 0.218 nan 8.290 nan 0.000 0.545 234 K N 0.116 120.370 120.400 -0.243 0.000 2.031 234 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 234 K C 2.539 178.834 176.600 -0.507 0.000 1.049 234 K CA 0.962 57.059 56.287 -0.317 0.000 0.939 234 K CB -0.200 32.120 32.500 -0.299 0.000 0.717 234 K HN 0.147 nan 8.250 nan 0.000 0.438 235 V N 1.973 121.525 119.914 -0.604 0.000 2.287 235 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 235 V C 1.988 177.800 176.094 -0.470 0.000 1.053 235 V CA 2.011 63.955 62.300 -0.595 0.000 1.027 235 V CB -0.453 31.051 31.823 -0.531 0.000 0.646 235 V HN 0.406 nan 8.190 nan 0.000 0.447 236 E N 0.079 120.050 120.200 -0.382 0.000 2.118 236 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 236 E C 2.289 178.775 176.600 -0.190 0.000 0.992 236 E CA 1.327 57.543 56.400 -0.307 0.000 0.804 236 E CB -0.319 29.263 29.700 -0.197 0.000 0.741 236 E HN 0.625 nan 8.360 nan 0.000 0.458 237 A N 0.754 123.467 122.820 -0.177 0.000 1.898 237 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 237 A C 2.471 179.979 177.584 -0.128 0.000 1.181 237 A CA 0.973 52.981 52.037 -0.048 0.000 0.620 237 A CB -0.483 18.571 19.000 0.090 0.000 0.819 237 A HN 0.110 nan 8.150 nan 0.000 0.442 238 V N 0.309 119.908 119.914 -0.524 0.000 2.358 238 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 238 V C 2.513 178.415 176.094 -0.320 0.000 1.047 238 V CA 1.838 63.697 62.300 -0.734 0.000 1.035 238 V CB -0.726 30.524 31.823 -0.955 0.000 0.658 238 V HN 0.565 nan 8.190 nan 0.000 0.452 239 L N -0.177 120.886 121.223 -0.266 0.000 2.201 239 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 239 L C 2.669 179.536 176.870 -0.006 0.000 1.105 239 L CA 1.383 56.156 54.840 -0.111 0.000 0.775 239 L CB -0.617 41.396 42.059 -0.076 0.000 0.913 239 L HN 0.408 nan 8.230 nan 0.000 0.440 240 E N 1.140 121.333 120.200 -0.011 0.000 2.077 240 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 240 E C 2.036 178.676 176.600 0.066 0.000 0.989 240 E CA 1.393 57.817 56.400 0.040 0.000 0.800 240 E CB 0.227 29.955 29.700 0.046 0.000 0.746 240 E HN 0.221 nan 8.360 nan 0.000 0.452 241 K N 0.234 120.692 120.400 0.096 0.000 2.155 241 K HA 0.041 4.361 4.320 -0.001 0.000 0.203 241 K C 2.198 178.846 176.600 0.081 0.000 1.052 241 K CA 0.448 56.814 56.287 0.132 0.000 0.948 241 K CB -0.087 32.595 32.500 0.303 0.000 0.728 241 K HN 0.121 nan 8.250 nan 0.000 0.448 242 L N -0.929 120.324 121.223 0.051 0.000 2.291 242 L HA 0.060 4.400 4.340 -0.001 0.000 0.214 242 L C 1.032 177.948 176.870 0.078 0.000 1.120 242 L CA 0.674 55.545 54.840 0.052 0.000 0.799 242 L CB -0.377 41.711 42.059 0.049 0.000 0.925 242 L HN 0.492 nan 8.230 nan 0.000 0.446 243 G N 0.788 109.635 108.800 0.078 0.000 2.273 243 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.280 243 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.280 243 G C -0.251 174.694 174.900 0.075 0.000 1.047 243 G CA 0.298 45.439 45.100 0.068 0.000 0.869 243 G HN 0.169 nan 8.290 nan 0.000 0.502 244 V N 0.060 120.042 119.914 0.112 0.000 2.851 244 V HA 0.503 4.622 4.120 -0.001 0.000 0.307 244 V C -2.274 173.884 176.094 0.107 0.000 1.129 244 V CA -1.553 60.797 62.300 0.083 0.000 0.932 244 V CB 2.691 34.551 31.823 0.062 0.000 1.024 244 V HN 0.138 nan 8.190 nan 0.000 0.426 245 P HA 0.305 nan 4.420 nan 0.000 0.265 245 P C -1.160 176.101 177.300 -0.065 0.000 1.222 245 P CA 0.447 63.553 63.100 0.011 0.000 0.767 245 P CB -0.038 31.641 31.700 -0.036 0.000 0.801 246 F N 1.294 121.261 119.950 0.028 0.000 2.579 246 F HA 0.428 4.955 4.527 -0.001 0.000 0.324 246 F C 0.612 176.407 175.800 -0.009 0.000 1.058 246 F CA -0.602 57.417 58.000 0.031 0.000 0.944 246 F CB 2.206 41.230 39.000 0.041 0.000 1.245 246 F HN 0.136 nan 8.300 nan 0.000 0.477 247 Q N 2.255 122.189 119.800 0.223 0.000 2.333 247 Q HA 0.574 4.914 4.340 -0.001 0.000 0.268 247 Q C -1.782 174.276 176.000 0.096 0.000 1.007 247 Q CA -0.641 55.204 55.803 0.071 0.000 0.810 247 Q CB 1.888 30.616 28.738 -0.017 0.000 1.264 247 Q HN 0.489 nan 8.270 nan 0.000 0.452 248 V N 5.368 125.317 119.914 0.058 0.000 2.384 248 V HA 0.406 4.525 4.120 -0.001 0.000 0.287 248 V C -0.628 175.508 176.094 0.070 0.000 1.020 248 V CA -0.697 61.627 62.300 0.040 0.000 0.850 248 V CB 1.369 33.199 31.823 0.010 0.000 0.987 248 V HN 0.667 nan 8.190 nan 0.000 0.436 249 L N 5.827 127.093 121.223 0.072 0.000 2.305 249 L HA 0.612 4.951 4.340 -0.001 0.000 0.284 249 L C -0.346 176.667 176.870 0.238 0.000 1.013 249 L CA -0.168 54.773 54.840 0.169 0.000 0.819 249 L CB 1.980 44.170 42.059 0.219 0.000 1.227 249 L HN 0.416 nan 8.230 nan 0.000 0.417 250 V N 2.854 122.919 119.914 0.252 0.000 2.378 250 V HA 0.644 4.764 4.120 -0.001 0.000 0.288 250 V C 0.300 176.474 176.094 0.133 0.000 1.016 250 V CA -0.909 61.527 62.300 0.227 0.000 0.840 250 V CB 1.491 33.503 31.823 0.315 0.000 0.994 250 V HN 0.812 nan 8.190 nan 0.000 0.431 251 A N 3.423 126.297 122.820 0.090 0.000 2.396 251 A HA 0.499 4.819 4.320 -0.001 0.000 0.279 251 A C 1.112 178.689 177.584 -0.012 0.000 1.165 251 A CA -0.006 52.063 52.037 0.053 0.000 0.824 251 A CB 0.249 19.278 19.000 0.048 0.000 1.100 251 A HN 0.846 nan 8.150 nan 0.000 0.516 252 T N 1.959 116.507 114.554 -0.010 0.000 2.983 252 T HA 0.123 4.473 4.350 -0.001 0.000 0.250 252 T C 0.813 175.321 174.700 -0.319 0.000 1.037 252 T CA 0.995 62.996 62.100 -0.164 0.000 1.142 252 T CB -0.150 68.643 68.868 -0.125 0.000 0.876 252 T HN 0.791 nan 8.240 nan 0.000 0.455 253 H N -0.425 118.636 119.070 -0.016 0.000 2.960 253 H HA 0.731 5.287 4.556 -0.001 0.000 0.302 253 H C 0.011 175.339 175.328 -0.001 0.000 1.515 253 H CA -1.020 55.021 56.048 -0.012 0.000 1.431 253 H CB 1.083 30.840 29.762 -0.008 0.000 1.890 253 H HN 0.242 nan 8.280 nan 0.000 0.762 254 A N -0.419 122.494 122.820 0.155 0.000 2.272 254 A HA 0.569 4.889 4.320 -0.001 0.000 0.275 254 A C 0.828 178.458 177.584 0.076 0.000 1.096 254 A CA 0.656 52.746 52.037 0.088 0.000 0.822 254 A CB 0.027 19.068 19.000 0.068 0.000 1.088 254 A HN 0.971 nan 8.150 nan 0.000 0.495 255 G N -1.446 107.385 108.800 0.052 0.000 2.358 255 G HA2 0.030 3.990 3.960 -0.001 0.000 0.198 255 G HA3 0.030 3.990 3.960 -0.001 0.000 0.198 255 G C 0.347 175.274 174.900 0.044 0.000 1.220 255 G CA 0.005 45.125 45.100 0.034 0.000 1.187 255 G HN 0.987 nan 8.290 nan 0.000 0.544 256 L N 1.082 122.330 121.223 0.042 0.000 2.046 256 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 256 L C 2.633 179.551 176.870 0.081 0.000 1.077 256 L CA 2.307 57.183 54.840 0.060 0.000 0.747 256 L CB -0.378 41.715 42.059 0.056 0.000 0.896 256 L HN 0.543 nan 8.230 nan 0.000 0.432 257 N N -0.917 117.829 118.700 0.076 0.000 2.409 257 N HA -0.075 4.665 4.740 -0.001 0.000 0.179 257 N C 0.819 176.370 175.510 0.069 0.000 1.032 257 N CA 0.375 53.475 53.050 0.083 0.000 0.898 257 N CB -0.197 38.336 38.487 0.077 0.000 0.971 257 N HN 0.095 nan 8.380 nan 0.000 0.441 258 R N 3.307 123.845 120.500 0.064 0.000 2.357 258 R HA -0.005 4.335 4.340 -0.001 0.000 0.330 258 R C -0.005 176.327 176.300 0.054 0.000 1.102 258 R CA -0.040 56.091 56.100 0.052 0.000 0.974 258 R CB -0.063 30.271 30.300 0.056 0.000 1.002 258 R HN 0.315 nan 8.270 nan 0.000 0.463 259 K N 4.662 125.071 120.400 0.015 0.000 2.355 259 K HA 0.118 4.438 4.320 -0.001 0.000 0.270 259 K C -1.933 174.703 176.600 0.059 0.000 1.003 259 K CA -1.279 55.022 56.287 0.023 0.000 0.957 259 K CB 0.659 33.016 32.500 -0.238 0.000 0.939 259 K HN 0.159 nan 8.250 nan 0.000 0.482 260 P HA -0.081 nan 4.420 nan 0.000 0.226 260 P C -0.140 177.284 177.300 0.206 0.000 1.153 260 P CA 0.342 63.538 63.100 0.158 0.000 0.777 260 P CB 0.057 31.820 31.700 0.104 0.000 0.794 261 V N 1.010 121.019 119.914 0.158 0.000 2.673 261 V HA -0.010 4.110 4.120 -0.001 0.000 0.303 261 V C 1.695 177.896 176.094 0.178 0.000 1.046 261 V CA 0.902 63.281 62.300 0.132 0.000 1.126 261 V CB 0.539 32.422 31.823 0.100 0.000 0.934 261 V HN 0.167 nan 8.190 nan 0.000 0.487 262 S N 2.427 118.182 115.700 0.091 0.000 2.650 262 S HA 0.132 4.601 4.470 -0.001 0.000 0.219 262 S C 1.074 175.772 174.600 0.165 0.000 0.960 262 S CA 0.072 58.304 58.200 0.054 0.000 0.925 262 S CB -0.510 62.625 63.200 -0.108 0.000 0.775 262 S HN 1.097 nan 8.310 nan 0.000 0.525 266 D N 0.873 121.357 120.400 0.140 0.000 2.178 266 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 266 D C 1.508 177.806 176.300 -0.003 0.000 0.980 266 D CA 2.123 56.149 54.000 0.044 0.000 0.842 266 D CB -0.663 40.203 40.800 0.111 0.000 0.948 266 D HN 0.362 nan 8.370 nan 0.000 0.472 267 H N 0.108 119.180 119.070 0.003 0.000 2.389 267 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 267 H C 1.983 177.283 175.328 -0.047 0.000 1.081 267 H CA 0.887 56.940 56.048 0.009 0.000 1.345 267 H CB -0.104 29.703 29.762 0.075 0.000 1.393 267 H HN 0.016 nan 8.280 nan 0.000 0.520 268 L N 0.193 121.414 121.223 -0.003 0.000 2.046 268 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 268 L C 2.075 178.760 176.870 -0.308 0.000 1.077 268 L CA 1.628 56.379 54.840 -0.148 0.000 0.747 268 L CB -0.624 41.322 42.059 -0.188 0.000 0.896 268 L HN 0.330 nan 8.230 nan 0.000 0.432 269 Q N -0.109 119.436 119.800 -0.425 0.000 2.020 269 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 269 Q C 2.167 178.046 176.000 -0.202 0.000 0.982 269 Q CA 2.263 57.874 55.803 -0.321 0.000 0.838 269 Q CB -0.168 28.402 28.738 -0.280 0.000 0.899 269 Q HN 0.679 nan 8.270 nan 0.000 0.423 270 E N -0.534 119.552 120.200 -0.190 0.000 2.230 270 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 270 E C 1.824 178.300 176.600 -0.206 0.000 0.987 270 E CA 0.594 56.899 56.400 -0.159 0.000 0.841 270 E CB 0.348 29.976 29.700 -0.119 0.000 0.783 270 E HN 0.215 nan 8.360 nan 0.000 0.481 271 Q N -1.478 118.128 119.800 -0.323 0.000 2.459 271 Q HA 0.267 4.606 4.340 -0.001 0.000 0.260 271 Q C 1.596 177.444 176.000 -0.254 0.000 0.828 271 Q CA 0.763 56.342 55.803 -0.374 0.000 0.987 271 Q CB 0.758 29.028 28.738 -0.780 0.000 1.216 271 Q HN 0.179 nan 8.270 nan 0.000 0.558 272 A N 0.776 123.466 122.820 -0.216 0.000 2.063 272 A HA 0.084 4.404 4.320 -0.001 0.000 0.211 272 A C 0.851 178.380 177.584 -0.092 0.000 1.177 272 A CA 0.191 52.174 52.037 -0.089 0.000 0.759 272 A CB 0.017 19.025 19.000 0.014 0.000 0.857 272 A HN 0.125 nan 8.150 nan 0.000 0.468 273 N N 1.262 119.891 118.700 -0.119 0.000 2.472 273 N HA 0.238 4.977 4.740 -0.001 0.000 0.277 273 N C -0.633 174.822 175.510 -0.092 0.000 1.081 273 N CA -0.067 52.921 53.050 -0.104 0.000 0.973 273 N CB 0.624 39.038 38.487 -0.122 0.000 1.105 273 N HN 0.278 nan 8.380 nan 0.000 0.470 274 E N 2.017 122.174 120.200 -0.073 0.000 2.614 274 E HA 0.145 4.495 4.350 -0.001 0.000 0.321 274 E C 0.775 177.341 176.600 -0.056 0.000 1.354 274 E CA 0.021 56.383 56.400 -0.063 0.000 1.469 274 E CB -0.481 29.187 29.700 -0.053 0.000 1.197 274 E HN 0.903 nan 8.360 nan 0.000 0.497 275 G N 1.397 110.160 108.800 -0.063 0.000 2.284 275 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.247 275 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.247 275 G C 0.330 175.200 174.900 -0.050 0.000 1.012 275 G CA -0.326 44.743 45.100 -0.053 0.000 0.618 275 G HN 0.376 nan 8.290 nan 0.000 0.521 276 I N 3.983 124.522 120.570 -0.052 0.000 2.517 276 I HA 0.353 4.523 4.170 -0.001 0.000 0.285 276 I C -1.703 174.386 176.117 -0.048 0.000 1.106 276 I CA -1.833 59.440 61.300 -0.045 0.000 1.402 276 I CB 0.919 38.893 38.000 -0.043 0.000 1.399 276 I HN -0.055 nan 8.210 nan 0.000 0.535 277 P HA 0.284 nan 4.420 nan 0.000 0.275 277 P C -0.637 176.662 177.300 -0.002 0.000 1.227 277 P CA -0.199 62.889 63.100 -0.020 0.000 0.781 277 P CB 0.560 32.257 31.700 -0.005 0.000 0.906 278 I N 1.181 121.764 120.570 0.022 0.000 2.336 278 I HA 0.167 4.337 4.170 -0.001 0.000 0.292 278 I C 0.759 176.962 176.117 0.143 0.000 0.991 278 I CA -0.551 60.799 61.300 0.085 0.000 1.227 278 I CB 1.311 39.379 38.000 0.113 0.000 1.366 278 I HN 0.252 nan 8.210 nan 0.000 0.466 279 S N 4.838 120.603 115.700 0.107 0.000 2.465 279 S HA 0.133 4.603 4.470 -0.001 0.000 0.280 279 S C 1.144 175.828 174.600 0.140 0.000 1.232 279 S CA -0.579 57.680 58.200 0.098 0.000 1.066 279 S CB 0.662 63.892 63.200 0.051 0.000 0.929 279 S HN 0.448 nan 8.310 nan 0.000 0.494 280 V N 5.852 125.843 119.914 0.128 0.000 2.307 280 V HA -0.158 3.962 4.120 -0.001 0.000 0.245 280 V C 2.413 178.521 176.094 0.022 0.000 1.045 280 V CA 2.266 64.610 62.300 0.072 0.000 1.024 280 V CB -0.752 31.069 31.823 -0.003 0.000 0.651 280 V HN 0.999 nan 8.190 nan 0.000 0.449 281 E N -0.128 120.087 120.200 0.024 0.000 2.338 281 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 281 E C 0.998 177.631 176.600 0.055 0.000 1.007 281 E CA 1.276 57.690 56.400 0.024 0.000 0.849 281 E CB -0.250 29.461 29.700 0.017 0.000 0.774 281 E HN 0.531 nan 8.360 nan 0.000 0.506 282 D N 0.617 121.060 120.400 0.071 0.000 2.339 282 D HA 0.125 4.765 4.640 -0.001 0.000 0.217 282 D C 0.115 176.519 176.300 0.174 0.000 1.050 282 D CA 0.200 54.257 54.000 0.095 0.000 0.856 282 D CB 0.537 41.362 40.800 0.042 0.000 0.922 282 D HN 0.009 nan 8.370 nan 0.000 0.518 283 S N -0.564 115.236 115.700 0.167 0.000 2.745 283 S HA 0.616 5.086 4.470 -0.001 0.000 0.292 283 S C -0.447 174.237 174.600 0.139 0.000 1.127 283 S CA -0.705 57.630 58.200 0.226 0.000 1.007 283 S CB 2.729 66.076 63.200 0.244 0.000 1.165 283 S HN -0.058 nan 8.310 nan 0.000 0.544 284 V N 1.328 121.295 119.914 0.088 0.000 2.969 284 V HA 0.633 4.752 4.120 -0.001 0.000 0.304 284 V C -2.196 173.863 176.094 -0.058 0.000 1.192 284 V CA -0.685 61.599 62.300 -0.025 0.000 0.962 284 V CB 1.811 33.583 31.823 -0.086 0.000 1.045 284 V HN 0.753 nan 8.190 nan 0.000 0.428 285 F N 6.169 126.009 119.950 -0.183 0.000 2.458 285 F HA 0.830 5.357 4.527 -0.001 0.000 0.336 285 F C -0.593 175.041 175.800 -0.276 0.000 1.114 285 F CA -0.659 57.264 58.000 -0.129 0.000 0.987 285 F CB 1.966 41.059 39.000 0.154 0.000 1.130 285 F HN 0.337 nan 8.300 nan 0.000 0.458 286 V N 5.177 124.453 119.914 -1.063 0.000 2.444 286 V HA 0.881 5.001 4.120 -0.001 0.000 0.294 286 V C -0.001 175.598 176.094 -0.825 0.000 1.022 286 V CA -0.420 61.323 62.300 -0.927 0.000 0.850 286 V CB 0.963 32.346 31.823 -0.734 0.000 0.992 286 V HN 1.043 nan 8.190 nan 0.000 0.426 287 G N 2.441 110.912 108.800 -0.549 0.000 2.692 287 G HA2 0.533 4.493 3.960 -0.001 0.000 0.291 287 G HA3 0.533 4.493 3.960 -0.001 0.000 0.291 287 G C -0.219 174.694 174.900 0.022 0.000 1.423 287 G CA 0.000 44.993 45.100 -0.178 0.000 0.843 287 G HN 0.585 nan 8.290 nan 0.000 0.486 288 D N -0.767 119.673 120.400 0.066 0.000 2.366 288 D HA 0.136 4.776 4.640 -0.001 0.000 0.205 288 D C 1.311 177.669 176.300 0.096 0.000 1.022 288 D CA 0.528 54.572 54.000 0.072 0.000 0.868 288 D CB 0.414 41.266 40.800 0.087 0.000 0.953 288 D HN 0.518 nan 8.370 nan 0.000 0.514 289 A N 0.707 123.601 122.820 0.124 0.000 2.915 289 A HA 0.561 4.881 4.320 -0.001 0.000 0.292 289 A C 0.835 178.441 177.584 0.036 0.000 1.632 289 A CA 0.032 52.129 52.037 0.100 0.000 1.337 289 A CB -0.322 18.748 19.000 0.116 0.000 1.111 289 A HN 0.294 nan 8.150 nan 0.000 0.569 290 A N 1.076 123.902 122.820 0.010 0.000 2.545 290 A HA 0.506 4.825 4.320 -0.001 0.000 0.263 290 A C 1.419 178.941 177.584 -0.102 0.000 1.202 290 A CA 0.606 52.602 52.037 -0.069 0.000 0.959 290 A CB -0.484 18.562 19.000 0.077 0.000 1.124 290 A HN 2.162 nan 8.150 nan 0.000 0.543 291 G N 0.669 109.446 108.800 -0.038 0.000 2.283 291 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.280 291 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.280 291 G C 0.223 175.177 174.900 0.089 0.000 1.029 291 G CA 0.471 45.582 45.100 0.019 0.000 0.840 291 G HN 0.685 nan 8.290 nan 0.000 0.505 292 R N -0.771 119.751 120.500 0.036 0.000 2.543 292 R HA 0.466 4.806 4.340 -0.001 0.000 0.277 292 R C 1.326 177.717 176.300 0.151 0.000 1.074 292 R CA -0.368 55.754 56.100 0.036 0.000 1.076 292 R CB 0.599 30.695 30.300 -0.341 0.000 0.993 292 R HN 0.325 nan 8.270 nan 0.000 0.459 293 L N 1.542 122.883 121.223 0.196 0.000 2.479 293 L HA 0.254 4.593 4.340 -0.001 0.000 0.248 293 L C 0.891 177.949 176.870 0.313 0.000 1.205 293 L CA -0.613 54.350 54.840 0.205 0.000 0.817 293 L CB 0.237 42.384 42.059 0.147 0.000 1.162 293 L HN 0.669 nan 8.230 nan 0.000 0.486 294 A N 0.529 123.479 122.820 0.218 0.000 2.483 294 A HA 0.129 4.449 4.320 -0.001 0.000 0.238 294 A C 0.563 178.247 177.584 0.166 0.000 1.070 294 A CA 0.206 52.357 52.037 0.189 0.000 0.770 294 A CB -0.596 18.471 19.000 0.112 0.000 1.008 294 A HN 0.969 nan 8.150 nan 0.000 0.497 295 N N 0.024 118.766 118.700 0.070 0.000 2.754 295 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 295 N C 0.392 175.904 175.510 0.004 0.000 1.093 295 N CA 1.105 54.136 53.050 -0.033 0.000 0.699 295 N CB -1.265 37.220 38.487 -0.003 0.000 1.016 295 N HN 0.902 nan 8.380 nan 0.000 0.552 296 W N -1.374 119.978 121.300 0.085 0.000 2.595 296 W HA 0.421 5.081 4.660 -0.001 0.000 0.257 296 W C 0.277 176.853 176.519 0.094 0.000 1.267 296 W CA 0.568 57.972 57.345 0.098 0.000 1.300 296 W CB -0.235 29.308 29.460 0.138 0.000 1.120 296 W HN 0.257 nan 8.180 nan 0.000 0.618 297 A N 1.062 123.607 122.820 -0.458 0.000 2.527 297 A HA 0.688 5.007 4.320 -0.001 0.000 0.293 297 A C -2.721 174.672 177.584 -0.319 0.000 1.117 297 A CA -1.586 50.233 52.037 -0.363 0.000 0.723 297 A CB 0.558 19.272 19.000 -0.476 0.000 1.313 297 A HN -0.235 nan 8.150 nan 0.000 0.411 298 P HA 0.369 nan 4.420 nan 0.000 0.267 298 P C 0.780 177.997 177.300 -0.139 0.000 1.209 298 P CA 1.839 64.848 63.100 -0.152 0.000 0.763 298 P CB 0.637 32.264 31.700 -0.121 0.000 0.816 299 G N 2.707 111.433 108.800 -0.122 0.000 2.136 299 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 299 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 299 G C 0.239 175.066 174.900 -0.122 0.000 0.989 299 G CA -0.442 44.603 45.100 -0.092 0.000 0.682 299 G HN 0.579 nan 8.290 nan 0.000 0.522 300 R N -0.114 120.262 120.500 -0.208 0.000 2.585 300 R HA 0.331 4.670 4.340 -0.001 0.000 0.278 300 R C 1.520 177.720 176.300 -0.167 0.000 1.663 300 R CA -0.521 55.442 56.100 -0.228 0.000 1.592 300 R CB 0.334 30.354 30.300 -0.467 0.000 1.200 300 R HN 0.250 nan 8.270 nan 0.000 0.611 301 K N 0.572 120.932 120.400 -0.068 0.000 2.148 301 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 301 K C 0.501 177.121 176.600 0.033 0.000 1.050 301 K CA 1.028 57.303 56.287 -0.019 0.000 0.942 301 K CB 0.212 32.709 32.500 -0.006 0.000 0.724 301 K HN 0.076 nan 8.250 nan 0.000 0.446 302 K N 2.429 122.864 120.400 0.058 0.000 2.249 302 K HA 0.030 4.350 4.320 -0.001 0.000 0.280 302 K C -0.031 176.685 176.600 0.193 0.000 1.033 302 K CA -0.320 56.034 56.287 0.112 0.000 0.946 302 K CB 0.749 33.313 32.500 0.106 0.000 1.005 302 K HN -0.008 nan 8.250 nan 0.000 0.469 303 K N 2.087 122.608 120.400 0.201 0.000 2.132 303 K HA 0.099 4.418 4.320 -0.001 0.000 0.240 303 K C -0.556 176.200 176.600 0.259 0.000 1.036 303 K CA -0.577 55.861 56.287 0.253 0.000 0.888 303 K CB 0.348 32.955 32.500 0.179 0.000 1.071 303 K HN 0.354 nan 8.250 nan 0.000 0.502 304 D N 0.854 121.395 120.400 0.235 0.000 2.458 304 D HA -0.024 4.615 4.640 -0.001 0.000 0.243 304 D C 0.533 176.945 176.300 0.187 0.000 1.146 304 D CA -0.078 54.043 54.000 0.201 0.000 0.877 304 D CB 0.276 41.142 40.800 0.109 0.000 1.176 304 D HN 0.525 nan 8.370 nan 0.000 0.461 305 F N 2.336 122.339 119.950 0.087 0.000 2.134 305 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 305 F C 1.097 176.934 175.800 0.061 0.000 1.097 305 F CA 1.004 59.046 58.000 0.069 0.000 1.264 305 F CB 0.293 39.328 39.000 0.058 0.000 1.001 305 F HN 0.227 nan 8.300 nan 0.000 0.479 306 S N -2.164 113.547 115.700 0.018 0.000 2.667 306 S HA 0.388 4.858 4.470 -0.001 0.000 0.292 306 S C -0.192 174.390 174.600 -0.031 0.000 1.126 306 S CA -0.493 57.658 58.200 -0.081 0.000 0.881 306 S CB 1.284 64.519 63.200 0.058 0.000 1.132 306 S HN 0.220 nan 8.310 nan 0.000 0.492 307 C N 2.438 121.696 119.300 -0.070 0.000 3.125 307 C HA 0.659 5.119 4.460 -0.001 0.000 0.284 307 C C 2.075 176.984 174.990 -0.135 0.000 1.386 307 C CA 0.245 59.197 59.018 -0.111 0.000 1.763 307 C CB -1.780 25.877 27.740 -0.137 0.000 2.377 307 C HN 0.896 nan 8.230 nan 0.000 0.620 308 A N 0.993 123.784 122.820 -0.049 0.000 1.865 308 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 308 A C 1.883 179.475 177.584 0.014 0.000 1.191 308 A CA 2.456 54.487 52.037 -0.009 0.000 0.623 308 A CB -0.530 18.499 19.000 0.048 0.000 0.826 308 A HN 0.594 nan 8.150 nan 0.000 0.444 309 D N -0.939 119.505 120.400 0.073 0.000 2.104 309 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 309 D C 2.106 178.378 176.300 -0.047 0.000 0.994 309 D CA 1.618 55.789 54.000 0.286 0.000 0.830 309 D CB -0.366 40.653 40.800 0.365 0.000 0.959 309 D HN 0.594 nan 8.370 nan 0.000 0.452 310 R N 0.601 120.676 120.500 -0.709 0.000 2.081 310 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 310 R C 2.400 178.279 176.300 -0.701 0.000 1.131 310 R CA 0.815 56.062 56.100 -1.423 0.000 0.960 310 R CB -0.251 29.275 30.300 -1.289 0.000 0.856 310 R HN 0.164 nan 8.270 nan 0.000 0.436 311 L N -0.061 120.880 121.223 -0.470 0.000 2.156 311 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 311 L C 2.263 178.994 176.870 -0.231 0.000 1.095 311 L CA 0.630 55.203 54.840 -0.445 0.000 0.770 311 L CB -0.464 41.296 42.059 -0.499 0.000 0.914 311 L HN 0.192 nan 8.230 nan 0.000 0.439 312 F N 1.355 121.137 119.950 -0.281 0.000 2.095 312 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 312 F C 2.441 178.021 175.800 -0.367 0.000 1.104 312 F CA 1.476 59.293 58.000 -0.304 0.000 1.232 312 F CB -0.236 38.540 39.000 -0.373 0.000 0.987 312 F HN -0.010 nan 8.300 nan 0.000 0.475 313 A N 0.326 122.971 122.820 -0.292 0.000 1.969 313 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 313 A C 2.295 179.676 177.584 -0.338 0.000 1.169 313 A CA 1.515 53.355 52.037 -0.328 0.000 0.635 313 A CB -1.178 17.872 19.000 0.083 0.000 0.810 313 A HN 0.575 nan 8.150 nan 0.000 0.445 314 L N -0.362 120.683 121.223 -0.298 0.000 2.093 314 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 314 L C 2.159 178.920 176.870 -0.182 0.000 1.085 314 L CA 1.390 56.094 54.840 -0.225 0.000 0.755 314 L CB -0.338 41.565 42.059 -0.261 0.000 0.904 314 L HN 0.339 nan 8.230 nan 0.000 0.435 315 N N -0.550 118.023 118.700 -0.212 0.000 2.084 315 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 315 N C 1.736 177.078 175.510 -0.280 0.000 1.030 315 N CA 1.693 54.638 53.050 -0.175 0.000 0.849 315 N CB -0.408 37.983 38.487 -0.160 0.000 1.012 315 N HN 0.203 nan 8.380 nan 0.000 0.423 316 V N -0.527 119.084 119.914 -0.505 0.000 2.548 316 V HA 0.058 4.178 4.120 -0.001 0.000 0.249 316 V C 1.572 177.419 176.094 -0.412 0.000 1.055 316 V CA 1.451 63.397 62.300 -0.589 0.000 1.065 316 V CB -0.675 30.462 31.823 -1.145 0.000 0.681 316 V HN 0.540 nan 8.190 nan 0.000 0.462 317 G N -0.226 108.367 108.800 -0.345 0.000 2.148 317 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.203 317 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.203 317 G C -0.019 174.748 174.900 -0.222 0.000 0.993 317 G CA -0.118 44.849 45.100 -0.221 0.000 0.661 317 G HN 0.397 nan 8.290 nan 0.000 0.518 318 L N 1.309 122.341 121.223 -0.317 0.000 2.380 318 L HA 0.365 4.705 4.340 -0.001 0.000 0.273 318 L C -1.607 175.220 176.870 -0.072 0.000 1.138 318 L CA -1.909 52.790 54.840 -0.235 0.000 0.832 318 L CB 0.685 42.539 42.059 -0.341 0.000 1.124 318 L HN -0.101 nan 8.230 nan 0.000 0.454 319 P HA -0.039 nan 4.420 nan 0.000 0.262 319 P C -1.025 176.334 177.300 0.098 0.000 1.182 319 P CA 0.272 63.395 63.100 0.038 0.000 0.761 319 P CB 0.240 31.959 31.700 0.032 0.000 0.795 320 F N 3.227 123.140 119.950 -0.062 0.000 2.492 320 F HA 0.714 5.241 4.527 -0.001 0.000 0.327 320 F C -0.707 175.034 175.800 -0.100 0.000 1.079 320 F CA -0.687 57.265 58.000 -0.079 0.000 0.967 320 F CB 1.434 40.371 39.000 -0.105 0.000 1.169 320 F HN 0.396 nan 8.300 nan 0.000 0.472 321 A N 2.399 124.530 122.820 -1.149 0.000 2.539 321 A HA 0.652 4.972 4.320 -0.001 0.000 0.296 321 A C -0.639 176.215 177.584 -1.217 0.000 1.073 321 A CA -0.276 51.234 52.037 -0.879 0.000 0.700 321 A CB 1.041 19.857 19.000 -0.307 0.000 1.296 321 A HN 0.902 nan 8.150 nan 0.000 0.405 322 T N -0.868 113.289 114.554 -0.662 0.000 2.874 322 T HA 0.539 4.889 4.350 -0.001 0.000 0.281 322 T C -1.987 172.599 174.700 -0.190 0.000 0.994 322 T CA -1.426 60.431 62.100 -0.405 0.000 1.015 322 T CB 0.935 69.649 68.868 -0.256 0.000 1.028 322 T HN 0.219 nan 8.240 nan 0.000 0.523 323 P HA -0.035 nan 4.420 nan 0.000 0.216 323 P C 1.199 178.610 177.300 0.184 0.000 1.150 323 P CA 0.990 64.234 63.100 0.241 0.000 0.837 323 P CB 0.047 31.971 31.700 0.373 0.000 0.786 324 E N -0.168 120.049 120.200 0.028 0.000 2.077 324 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 324 E C 1.940 178.461 176.600 -0.132 0.000 0.989 324 E CA 1.217 57.479 56.400 -0.230 0.000 0.800 324 E CB -0.685 28.993 29.700 -0.037 0.000 0.746 324 E HN 0.402 nan 8.360 nan 0.000 0.452 325 E N -0.594 119.597 120.200 -0.015 0.000 2.072 325 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 325 E C 1.642 178.217 176.600 -0.041 0.000 0.982 325 E CA 0.724 57.129 56.400 0.009 0.000 0.803 325 E CB -0.128 29.557 29.700 -0.024 0.000 0.755 325 E HN 0.184 nan 8.360 nan 0.000 0.453 326 F N -0.291 119.515 119.950 -0.240 0.000 2.118 326 F HA -0.050 4.476 4.527 -0.001 0.000 0.293 326 F C 1.620 177.216 175.800 -0.340 0.000 1.102 326 F CA 1.354 59.142 58.000 -0.354 0.000 1.247 326 F CB -0.061 38.610 39.000 -0.550 0.000 1.017 326 F HN -0.066 nan 8.300 nan 0.000 0.475 327 F N -0.329 119.621 119.950 -0.001 0.000 2.270 327 F HA 0.027 4.553 4.527 -0.001 0.000 0.295 327 F C 1.830 177.493 175.800 -0.229 0.000 1.087 327 F CA 0.735 58.674 58.000 -0.101 0.000 1.365 327 F CB -0.182 38.819 39.000 0.001 0.000 1.056 327 F HN -0.148 nan 8.300 nan 0.000 0.506 328 L N -0.559 120.565 121.223 -0.165 0.000 2.585 328 L HA 0.124 4.463 4.340 -0.001 0.000 0.226 328 L C 0.320 177.149 176.870 -0.068 0.000 1.113 328 L CA 0.029 54.685 54.840 -0.307 0.000 0.876 328 L CB -0.116 41.358 42.059 -0.974 0.000 1.072 328 L HN -0.053 nan 8.230 nan 0.000 0.468 329 K N -1.003 119.374 120.400 -0.039 0.000 3.071 329 K HA -0.198 4.122 4.320 -0.001 0.000 0.265 329 K C -0.916 175.831 176.600 0.245 0.000 1.060 329 K CA 0.589 56.909 56.287 0.055 0.000 0.767 329 K CB -2.139 30.376 32.500 0.024 0.000 1.241 329 K HN 0.206 nan 8.250 nan 0.000 0.486 330 W N 1.465 122.760 121.300 -0.008 0.000 2.202 330 W HA 0.268 4.927 4.660 -0.001 0.000 0.332 330 W C -1.445 175.095 176.519 0.036 0.000 1.263 330 W CA -2.067 55.294 57.345 0.027 0.000 1.223 330 W CB -0.541 28.960 29.460 0.067 0.000 1.128 330 W HN -0.042 nan 8.180 nan 0.000 0.573 331 P HA 0.111 nan 4.420 nan 0.000 0.267 331 P C -0.550 176.855 177.300 0.174 0.000 1.200 331 P CA -0.062 63.125 63.100 0.145 0.000 0.772 331 P CB 0.364 32.115 31.700 0.086 0.000 0.855 332 A N 2.726 125.627 122.820 0.136 0.000 2.561 332 A HA 0.373 4.692 4.320 -0.001 0.000 0.251 332 A C 0.685 178.375 177.584 0.177 0.000 1.062 332 A CA 0.222 52.345 52.037 0.143 0.000 0.761 332 A CB -0.766 18.320 19.000 0.144 0.000 0.986 332 A HN 0.606 nan 8.150 nan 0.000 0.510 333 A N 4.373 127.299 122.820 0.177 0.000 2.354 333 A HA 0.521 4.841 4.320 -0.001 0.000 0.269 333 A C 0.684 178.417 177.584 0.249 0.000 1.109 333 A CA -0.671 51.489 52.037 0.205 0.000 0.800 333 A CB 0.239 19.303 19.000 0.107 0.000 1.045 333 A HN 0.869 nan 8.150 nan 0.000 0.489 334 R N 0.662 121.292 120.500 0.217 0.000 2.537 334 R HA 0.389 4.729 4.340 -0.001 0.000 0.280 334 R C -0.735 175.687 176.300 0.203 0.000 1.058 334 R CA 0.488 56.679 56.100 0.151 0.000 1.057 334 R CB -0.076 30.274 30.300 0.083 0.000 0.973 334 R HN 0.686 nan 8.270 nan 0.000 0.438 335 F N -1.259 118.699 119.950 0.013 0.000 2.664 335 F HA 0.554 5.080 4.527 -0.001 0.000 0.317 335 F C -0.971 174.820 175.800 -0.015 0.000 1.108 335 F CA -1.407 56.587 58.000 -0.011 0.000 0.957 335 F CB 1.613 40.593 39.000 -0.033 0.000 1.365 335 F HN 0.539 nan 8.300 nan 0.000 0.475 336 E N 1.429 121.719 120.200 0.151 0.000 2.340 336 E HA 0.620 4.970 4.350 -0.001 0.000 0.273 336 E C -2.103 174.562 176.600 0.109 0.000 0.891 336 E CA -1.069 55.353 56.400 0.038 0.000 0.757 336 E CB 2.474 32.176 29.700 0.003 0.000 1.231 336 E HN 0.537 nan 8.360 nan 0.000 0.439 337 L N 2.301 123.555 121.223 0.051 0.000 2.375 337 L HA 0.479 4.818 4.340 -0.001 0.000 0.268 337 L C -2.116 174.762 176.870 0.014 0.000 1.058 337 L CA -2.339 52.499 54.840 -0.004 0.000 0.803 337 L CB 0.039 42.087 42.059 -0.017 0.000 1.212 337 L HN 0.610 nan 8.230 nan 0.000 0.451 338 P HA 0.084 nan 4.420 nan 0.000 0.266 338 P C 0.157 177.522 177.300 0.107 0.000 1.195 338 P CA -0.011 63.138 63.100 0.082 0.000 0.768 338 P CB 0.516 32.305 31.700 0.149 0.000 0.838 339 A N 3.197 126.068 122.820 0.085 0.000 1.948 339 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 339 A C 0.897 178.564 177.584 0.138 0.000 1.177 339 A CA 1.233 53.320 52.037 0.083 0.000 0.636 339 A CB -1.064 17.968 19.000 0.054 0.000 0.815 339 A HN 0.559 nan 8.150 nan 0.000 0.449 340 F N 1.092 121.028 119.950 -0.023 0.000 2.411 340 F HA 0.486 5.013 4.527 -0.001 0.000 0.355 340 F C -0.564 175.178 175.800 -0.097 0.000 1.117 340 F CA -2.208 55.741 58.000 -0.085 0.000 1.139 340 F CB 0.713 39.619 39.000 -0.156 0.000 1.120 340 F HN 0.052 nan 8.300 nan 0.000 0.493 341 D N 8.828 128.833 120.400 -0.658 0.000 2.392 341 D HA 0.324 4.964 4.640 -0.001 0.000 0.228 341 D C -2.067 173.454 176.300 -1.299 0.000 1.074 341 D CA -2.381 51.111 54.000 -0.848 0.000 0.838 341 D CB 2.160 42.798 40.800 -0.268 0.000 1.067 341 D HN 0.253 nan 8.370 nan 0.000 0.511 342 P HA -0.075 nan 4.420 nan 0.000 0.221 342 P C 0.943 177.923 177.300 -0.534 0.000 1.145 342 P CA 0.878 63.243 63.100 -1.225 0.000 0.795 342 P CB 0.267 31.262 31.700 -1.175 0.000 0.775 343 R N -0.987 119.224 120.500 -0.482 0.000 2.280 343 R HA -0.010 4.330 4.340 -0.001 0.000 0.207 343 R C 1.843 178.060 176.300 -0.138 0.000 1.043 343 R CA 1.556 57.518 56.100 -0.230 0.000 1.006 343 R CB -0.897 29.297 30.300 -0.177 0.000 0.885 343 R HN 0.340 nan 8.270 nan 0.000 0.467 344 T N -1.757 112.710 114.554 -0.144 0.000 3.081 344 T HA 0.131 4.481 4.350 -0.001 0.000 0.255 344 T C 0.842 175.557 174.700 0.026 0.000 1.113 344 T CA 0.083 62.159 62.100 -0.039 0.000 1.082 344 T CB 0.144 69.007 68.868 -0.008 0.000 0.939 344 T HN -0.138 nan 8.240 nan 0.000 0.506 345 I N 3.598 124.200 120.570 0.052 0.000 2.342 345 I HA 0.512 4.681 4.170 -0.001 0.000 0.291 345 I C 0.629 176.740 176.117 -0.011 0.000 1.010 345 I CA -0.383 60.970 61.300 0.088 0.000 1.308 345 I CB 0.651 38.795 38.000 0.240 0.000 1.400 345 I HN 0.479 nan 8.210 nan 0.000 0.488 346 S N 3.583 119.252 115.700 -0.051 0.000 2.819 346 S HA 0.435 4.905 4.470 -0.001 0.000 0.299 346 S C 0.310 174.845 174.600 -0.107 0.000 1.192 346 S CA -0.540 57.611 58.200 -0.082 0.000 0.847 346 S CB 1.508 64.675 63.200 -0.054 0.000 1.224 346 S HN 0.358 nan 8.310 nan 0.000 0.537 347 S N 0.379 116.021 115.700 -0.097 0.000 2.575 347 S HA 0.518 4.988 4.470 -0.001 0.000 0.215 347 S C 0.842 175.403 174.600 -0.064 0.000 0.966 347 S CA 0.095 58.241 58.200 -0.091 0.000 0.911 347 S CB -0.521 62.626 63.200 -0.088 0.000 0.780 347 S HN 0.951 nan 8.310 nan 0.000 0.514 348 A N 1.222 124.008 122.820 -0.056 0.000 2.296 348 A HA 0.700 5.019 4.320 -0.001 0.000 0.264 348 A C 1.028 178.583 177.584 -0.048 0.000 1.097 348 A CA 0.255 52.264 52.037 -0.047 0.000 0.811 348 A CB -0.562 18.415 19.000 -0.039 0.000 1.072 348 A HN 0.915 nan 8.150 nan 0.000 0.495 349 G N -0.317 108.453 108.800 -0.050 0.000 2.796 349 G HA2 0.044 4.004 3.960 -0.001 0.000 0.571 349 G HA3 0.044 4.004 3.960 -0.001 0.000 0.571 349 G C -2.866 171.987 174.900 -0.078 0.000 1.370 349 G CA -0.373 44.692 45.100 -0.059 0.000 0.856 349 G HN 0.894 nan 8.290 nan 0.000 0.538 350 P HA 0.431 nan 4.420 nan 0.000 0.275 350 P C 1.048 178.268 177.300 -0.133 0.000 1.228 350 P CA -0.738 62.268 63.100 -0.157 0.000 0.786 350 P CB 1.015 32.593 31.700 -0.203 0.000 0.927 351 L N 2.665 123.804 121.223 -0.140 0.000 2.156 351 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 351 L C 0.232 177.129 176.870 0.046 0.000 1.095 351 L CA 1.507 56.350 54.840 0.005 0.000 0.770 351 L CB -0.578 41.533 42.059 0.087 0.000 0.914 351 L HN 0.525 nan 8.230 nan 0.000 0.439 352 Y N -3.261 116.952 120.300 -0.145 0.000 2.609 352 Y HA 0.657 5.206 4.550 -0.001 0.000 0.336 352 Y C -1.524 174.266 175.900 -0.184 0.000 1.129 352 Y CA -2.024 55.937 58.100 -0.232 0.000 1.040 352 Y CB 0.663 38.943 38.460 -0.301 0.000 1.310 352 Y HN -0.246 nan 8.280 nan 0.000 0.460 353 L N 3.902 125.085 121.223 -0.066 0.000 2.386 353 L HA 0.641 4.981 4.340 -0.001 0.000 0.271 353 L C -2.555 174.301 176.870 -0.022 0.000 0.993 353 L CA -2.138 52.651 54.840 -0.085 0.000 0.819 353 L CB 2.842 44.843 42.059 -0.097 0.000 1.294 353 L HN 0.484 nan 8.230 nan 0.000 0.414 354 P HA 0.144 nan 4.420 nan 0.000 0.277 354 P C -0.249 177.019 177.300 -0.054 0.000 1.240 354 P CA -0.326 62.755 63.100 -0.033 0.000 0.798 354 P CB 1.052 32.746 31.700 -0.010 0.000 0.979 355 E N 0.479 120.580 120.200 -0.165 0.000 2.274 355 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 355 E C 1.736 178.281 176.600 -0.093 0.000 0.996 355 E CA 1.229 57.455 56.400 -0.289 0.000 0.840 355 E CB -0.136 29.402 29.700 -0.269 0.000 0.772 355 E HN 0.528 nan 8.360 nan 0.000 0.491 356 S N 0.201 115.889 115.700 -0.019 0.000 2.481 356 S HA -0.006 4.464 4.470 -0.001 0.000 0.231 356 S C 1.280 175.927 174.600 0.079 0.000 0.996 356 S CA -0.022 58.191 58.200 0.023 0.000 0.942 356 S CB 0.134 63.341 63.200 0.011 0.000 0.768 356 S HN -0.093 nan 8.310 nan 0.000 0.520 357 S N 1.909 117.694 115.700 0.140 0.000 2.634 357 S HA 0.543 5.012 4.470 -0.001 0.000 0.261 357 S C 0.192 174.933 174.600 0.235 0.000 1.271 357 S CA -0.261 58.039 58.200 0.167 0.000 0.985 357 S CB 0.906 64.196 63.200 0.149 0.000 0.968 357 S HN 0.739 nan 8.310 nan 0.000 0.568 358 S N 0.500 116.251 115.700 0.086 0.000 2.538 358 S HA 0.406 4.876 4.470 -0.001 0.000 0.288 358 S C 0.644 175.145 174.600 -0.164 0.000 1.108 358 S CA -0.963 57.238 58.200 0.002 0.000 0.971 358 S CB 0.911 64.141 63.200 0.050 0.000 1.041 358 S HN 0.703 nan 8.310 nan 0.000 0.483 359 L N 0.913 121.898 121.223 -0.397 0.000 2.240 359 L HA 0.432 4.772 4.340 -0.001 0.000 0.211 359 L C 0.121 176.991 176.870 -0.001 0.000 1.106 359 L CA 0.391 55.058 54.840 -0.288 0.000 0.793 359 L CB -0.449 41.273 42.059 -0.561 0.000 0.927 359 L HN 0.505 nan 8.230 nan 0.000 0.446 360 L N 0.773 121.990 121.223 -0.010 0.000 2.399 360 L HA 0.356 4.695 4.340 -0.001 0.000 0.266 360 L C 0.283 177.246 176.870 0.155 0.000 1.114 360 L CA -0.140 54.759 54.840 0.099 0.000 0.804 360 L CB 1.541 43.663 42.059 0.106 0.000 1.146 360 L HN 0.097 nan 8.230 nan 0.000 0.451 361 S N 1.137 116.993 115.700 0.259 0.000 2.521 361 S HA 0.512 4.982 4.470 -0.001 0.000 0.295 361 S C -1.980 172.684 174.600 0.107 0.000 1.098 361 S CA -1.336 56.962 58.200 0.163 0.000 0.999 361 S CB 1.695 64.993 63.200 0.163 0.000 1.034 361 S HN 0.354 nan 8.310 nan 0.000 0.483 362 P HA 0.099 nan 4.420 nan 0.000 0.220 362 P C -0.296 177.006 177.300 0.002 0.000 1.152 362 P CA 0.702 63.822 63.100 0.033 0.000 0.812 362 P CB 0.104 31.823 31.700 0.032 0.000 0.792 363 N N -0.224 118.479 118.700 0.004 0.000 2.466 363 N HA 0.278 5.017 4.740 -0.001 0.000 0.294 363 N C -2.621 172.867 175.510 -0.036 0.000 1.129 363 N CA -1.880 51.163 53.050 -0.013 0.000 0.931 363 N CB 0.143 38.633 38.487 0.004 0.000 1.193 363 N HN -0.116 nan 8.380 nan 0.000 0.500 364 P HA -0.041 nan 4.420 nan 0.000 0.263 364 P C -0.305 176.973 177.300 -0.038 0.000 1.175 364 P CA 0.676 63.731 63.100 -0.075 0.000 0.761 364 P CB 0.420 32.089 31.700 -0.051 0.000 0.794 365 E N 0.354 120.526 120.200 -0.046 0.000 2.447 365 E HA 0.580 4.929 4.350 -0.001 0.000 0.279 365 E C -1.743 174.877 176.600 0.034 0.000 1.053 365 E CA -1.085 55.327 56.400 0.020 0.000 0.840 365 E CB 0.973 30.712 29.700 0.064 0.000 1.409 365 E HN -0.010 nan 8.360 nan 0.000 0.461 366 V N 1.373 121.332 119.914 0.075 0.000 2.409 366 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 366 V C -0.633 175.514 176.094 0.087 0.000 1.020 366 V CA -0.804 61.549 62.300 0.088 0.000 0.848 366 V CB 1.499 33.391 31.823 0.115 0.000 0.990 366 V HN 0.536 nan 8.190 nan 0.000 0.430 367 V N 6.021 125.947 119.914 0.020 0.000 2.370 367 V HA 0.362 4.482 4.120 -0.001 0.000 0.279 367 V C -0.018 176.012 176.094 -0.105 0.000 1.029 367 V CA -0.475 61.741 62.300 -0.139 0.000 0.870 367 V CB 1.830 33.372 31.823 -0.468 0.000 0.984 367 V HN 0.623 nan 8.190 nan 0.000 0.451 368 V N 5.133 125.039 119.914 -0.013 0.000 2.333 368 V HA 0.585 4.705 4.120 -0.001 0.000 0.274 368 V C 0.663 176.785 176.094 0.046 0.000 1.028 368 V CA -0.563 61.762 62.300 0.042 0.000 0.851 368 V CB 1.243 33.221 31.823 0.257 0.000 1.000 368 V HN 0.946 nan 8.190 nan 0.000 0.456 369 A N 5.237 128.101 122.820 0.074 0.000 2.401 369 A HA 0.703 5.023 4.320 -0.001 0.000 0.259 369 A C -0.361 177.376 177.584 0.255 0.000 1.103 369 A CA -0.257 51.934 52.037 0.256 0.000 0.789 369 A CB 0.710 19.853 19.000 0.239 0.000 1.035 369 A HN 0.712 nan 8.150 nan 0.000 0.491 370 V N 1.824 121.965 119.914 0.378 0.000 2.525 370 V HA 0.802 4.921 4.120 -0.001 0.000 0.299 370 V C 0.382 176.733 176.094 0.428 0.000 1.034 370 V CA 0.428 62.938 62.300 0.349 0.000 0.863 370 V CB 1.435 33.432 31.823 0.290 0.000 0.999 370 V HN 1.605 nan 8.190 nan 0.000 0.423 371 G N 2.861 111.856 108.800 0.325 0.000 2.411 371 G HA2 0.496 4.455 3.960 -0.001 0.000 0.295 371 G HA3 0.496 4.455 3.960 -0.001 0.000 0.295 371 G C -1.267 173.488 174.900 -0.241 0.000 1.542 371 G CA -0.776 44.416 45.100 0.154 0.000 0.814 371 G HN 0.321 nan 8.290 nan 0.000 0.557 372 F N 0.876 120.476 119.950 -0.584 0.000 2.589 372 F HA 0.311 4.838 4.527 -0.001 0.000 0.352 372 F C -1.360 174.183 175.800 -0.428 0.000 1.168 372 F CA -0.469 56.992 58.000 -0.898 0.000 1.353 372 F CB 0.670 39.319 39.000 -0.586 0.000 1.116 372 F HN 0.086 nan 8.300 nan 0.000 0.608 373 P HA 0.151 nan 4.420 nan 0.000 0.266 373 P C 0.343 177.668 177.300 0.040 0.000 1.215 373 P CA 0.830 63.931 63.100 0.001 0.000 0.763 373 P CB 0.407 32.132 31.700 0.042 0.000 0.806 374 G N 2.961 111.794 108.800 0.054 0.000 2.144 374 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 374 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 374 G C 0.910 175.866 174.900 0.093 0.000 0.988 374 G CA 0.124 45.276 45.100 0.086 0.000 0.659 374 G HN 0.649 nan 8.290 nan 0.000 0.522 375 A N -0.108 122.743 122.820 0.052 0.000 2.123 375 A HA 0.559 4.879 4.320 -0.001 0.000 0.214 375 A C 2.526 180.205 177.584 0.158 0.000 1.152 375 A CA 1.988 54.085 52.037 0.100 0.000 0.728 375 A CB -0.360 18.653 19.000 0.021 0.000 0.814 375 A HN 2.448 nan 8.150 nan 0.000 0.464 376 G N -0.536 108.301 108.800 0.061 0.000 2.132 376 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.228 376 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.228 376 G C 0.797 175.653 174.900 -0.074 0.000 1.000 376 G CA 0.710 45.848 45.100 0.063 0.000 0.693 376 G HN 0.498 nan 8.290 nan 0.000 0.515 377 K N 0.246 120.419 120.400 -0.377 0.000 1.991 377 K HA -0.071 4.249 4.320 -0.001 0.000 0.212 377 K C 2.710 179.243 176.600 -0.111 0.000 1.049 377 K CA 1.707 57.586 56.287 -0.681 0.000 0.932 377 K CB -0.398 31.724 32.500 -0.630 0.000 0.717 377 K HN 0.272 nan 8.250 nan 0.000 0.441 378 S N 0.030 115.722 115.700 -0.013 0.000 2.365 378 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 378 S C 1.990 176.671 174.600 0.134 0.000 1.039 378 S CA 1.891 60.154 58.200 0.106 0.000 1.033 378 S CB -0.340 62.935 63.200 0.125 0.000 0.887 378 S HN 0.338 nan 8.310 nan 0.000 0.447 379 T N 0.928 115.560 114.554 0.130 0.000 2.737 379 T HA -0.055 4.295 4.350 -0.001 0.000 0.265 379 T C 1.374 176.172 174.700 0.163 0.000 1.038 379 T CA 1.421 63.600 62.100 0.132 0.000 1.144 379 T CB -0.474 68.466 68.868 0.120 0.000 0.866 379 T HN 0.495 nan 8.240 nan 0.000 0.434 380 F N 1.302 121.324 119.950 0.119 0.000 2.095 380 F HA -0.074 4.453 4.527 -0.001 0.000 0.298 380 F C 1.966 177.918 175.800 0.253 0.000 1.104 380 F CA 1.201 59.357 58.000 0.260 0.000 1.232 380 F CB -0.315 38.948 39.000 0.438 0.000 0.987 380 F HN 0.097 nan 8.300 nan 0.000 0.475 381 I N 0.012 120.800 120.570 0.363 0.000 2.202 381 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 381 I C 2.397 178.491 176.117 -0.039 0.000 1.091 381 I CA 1.484 62.876 61.300 0.153 0.000 1.368 381 I CB -0.611 37.413 38.000 0.040 0.000 1.058 381 I HN 0.210 nan 8.210 nan 0.000 0.410 382 Q N 0.116 119.908 119.800 -0.014 0.000 2.170 382 Q HA -0.226 4.113 4.340 -0.001 0.000 0.203 382 Q C 2.160 178.116 176.000 -0.074 0.000 0.976 382 Q CA 1.350 57.148 55.803 -0.009 0.000 0.858 382 Q CB -0.020 28.763 28.738 0.074 0.000 0.907 382 Q HN 0.473 nan 8.270 nan 0.000 0.433 383 E N -0.602 119.498 120.200 -0.166 0.000 2.072 383 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 383 E C 1.694 178.027 176.600 -0.444 0.000 0.982 383 E CA 0.796 56.993 56.400 -0.338 0.000 0.803 383 E CB 0.232 29.617 29.700 -0.525 0.000 0.755 383 E HN 0.502 nan 8.360 nan 0.000 0.453 384 H N -1.089 117.830 119.070 -0.253 0.000 2.639 384 H HA 0.162 4.718 4.556 -0.001 0.000 0.267 384 H C 1.908 177.105 175.328 -0.218 0.000 0.958 384 H CA 0.407 56.286 56.048 -0.282 0.000 1.221 384 H CB 0.839 30.287 29.762 -0.523 0.000 1.446 384 H HN 0.112 nan 8.280 nan 0.000 0.512 385 L N -0.734 120.412 121.223 -0.130 0.000 2.541 385 L HA 0.054 4.394 4.340 -0.001 0.000 0.187 385 L C 2.417 179.266 176.870 -0.034 0.000 1.098 385 L CA 0.250 54.931 54.840 -0.264 0.000 0.846 385 L CB -0.133 41.594 42.059 -0.554 0.000 1.151 385 L HN -0.106 nan 8.230 nan 0.000 0.492 386 V N 0.579 120.478 119.914 -0.025 0.000 2.287 386 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 386 V C 2.645 178.778 176.094 0.065 0.000 1.053 386 V CA 2.285 64.618 62.300 0.056 0.000 1.027 386 V CB -0.850 31.003 31.823 0.050 0.000 0.646 386 V HN 0.623 nan 8.190 nan 0.000 0.447 387 S N 0.750 116.464 115.700 0.022 0.000 2.500 387 S HA 0.041 4.511 4.470 -0.001 0.000 0.239 387 S C 1.492 176.113 174.600 0.034 0.000 0.989 387 S CA 1.004 59.213 58.200 0.015 0.000 0.951 387 S CB -0.280 62.906 63.200 -0.023 0.000 0.759 387 S HN 0.645 nan 8.310 nan 0.000 0.523 388 A N -0.138 122.722 122.820 0.067 0.000 2.535 388 A HA 0.699 5.019 4.320 -0.001 0.000 0.273 388 A C 1.348 179.017 177.584 0.142 0.000 1.267 388 A CA 0.083 52.178 52.037 0.096 0.000 0.940 388 A CB -0.437 18.626 19.000 0.104 0.000 1.101 388 A HN 1.367 nan 8.150 nan 0.000 0.521 389 G N -1.766 107.114 108.800 0.133 0.000 2.184 389 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.206 389 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.206 389 G C -0.099 174.857 174.900 0.094 0.000 0.995 389 G CA -0.158 44.998 45.100 0.093 0.000 0.651 389 G HN 0.324 nan 8.290 nan 0.000 0.511 390 Y N 0.687 120.985 120.300 -0.003 0.000 2.425 390 Y HA 0.415 4.964 4.550 -0.001 0.000 0.331 390 Y C 1.255 177.157 175.900 0.002 0.000 1.157 390 Y CA -0.141 57.951 58.100 -0.013 0.000 1.372 390 Y CB 1.193 39.628 38.460 -0.041 0.000 1.253 390 Y HN 0.060 nan 8.280 nan 0.000 0.536 391 V N 4.616 124.594 119.914 0.106 0.000 2.521 391 V HA -0.037 4.083 4.120 -0.001 0.000 0.286 391 V C 0.094 176.280 176.094 0.154 0.000 1.034 391 V CA -0.267 62.097 62.300 0.106 0.000 1.045 391 V CB -0.209 31.649 31.823 0.059 0.000 0.974 391 V HN 0.716 nan 8.190 nan 0.000 0.480 392 H N 3.801 122.912 119.070 0.069 0.000 2.690 392 H HA 0.508 5.064 4.556 -0.000 0.000 0.314 392 H C -0.725 174.627 175.328 0.040 0.000 1.069 392 H CA -0.526 55.555 56.048 0.056 0.000 1.436 392 H CB 1.142 30.933 29.762 0.047 0.000 1.462 392 H HN 0.470 nan 8.280 nan 0.000 0.511 393 V N 6.612 126.722 119.914 0.326 0.000 2.407 393 V HA 0.181 4.301 4.120 -0.001 0.000 0.291 393 V C -0.332 175.887 176.094 0.207 0.000 1.018 393 V CA -0.801 61.612 62.300 0.189 0.000 0.842 393 V CB 1.301 33.184 31.823 0.101 0.000 0.996 393 V HN 0.809 nan 8.190 nan 0.000 0.426 394 N N 3.482 122.244 118.700 0.103 0.000 2.352 394 N HA 0.308 5.048 4.740 -0.001 0.000 0.291 394 N C 0.740 176.280 175.510 0.051 0.000 1.040 394 N CA -0.635 52.455 53.050 0.066 0.000 0.864 394 N CB 2.494 40.942 38.487 -0.066 0.000 1.440 394 N HN 0.569 nan 8.380 nan 0.000 0.483 395 R N 3.127 123.676 120.500 0.082 0.000 2.073 395 R HA -0.057 4.283 4.340 -0.001 0.000 0.234 395 R C 0.754 177.091 176.300 0.062 0.000 1.134 395 R CA 1.913 58.071 56.100 0.097 0.000 0.952 395 R CB -0.283 30.097 30.300 0.134 0.000 0.850 395 R HN 0.615 nan 8.270 nan 0.000 0.433 396 D N -0.780 119.647 120.400 0.046 0.000 2.178 396 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 396 D C 1.402 177.704 176.300 0.005 0.000 0.980 396 D CA 1.975 55.990 54.000 0.026 0.000 0.842 396 D CB -0.072 40.739 40.800 0.018 0.000 0.948 396 D HN 0.382 nan 8.370 nan 0.000 0.472 397 T N 0.866 115.413 114.554 -0.012 0.000 2.894 397 T HA 0.065 4.414 4.350 -0.001 0.000 0.258 397 T C 2.296 176.987 174.700 -0.015 0.000 1.043 397 T CA 0.199 62.281 62.100 -0.029 0.000 1.141 397 T CB -0.006 68.819 68.868 -0.072 0.000 0.873 397 T HN 0.072 nan 8.240 nan 0.000 0.449 398 L N 0.325 121.547 121.223 -0.000 0.000 2.240 398 L HA 0.208 4.548 4.340 -0.001 0.000 0.211 398 L C 2.339 179.213 176.870 0.006 0.000 1.106 398 L CA 1.000 55.844 54.840 0.007 0.000 0.793 398 L CB -0.395 41.680 42.059 0.026 0.000 0.927 398 L HN 0.584 nan 8.230 nan 0.000 0.446 399 G N -0.570 108.241 108.800 0.018 0.000 2.284 399 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 399 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 399 G C 0.281 175.193 174.900 0.020 0.000 1.009 399 G CA 0.131 45.239 45.100 0.013 0.000 0.625 399 G HN 0.496 nan 8.290 nan 0.000 0.501 400 S N -0.750 114.960 115.700 0.018 0.000 2.588 400 S HA 0.562 5.031 4.470 -0.001 0.000 0.269 400 S C 0.635 175.264 174.600 0.049 0.000 1.157 400 S CA 0.052 58.255 58.200 0.004 0.000 0.824 400 S CB 0.298 63.424 63.200 -0.125 0.000 1.126 400 S HN 1.228 nan 8.310 nan 0.000 0.464 401 W N 1.519 122.860 121.300 0.067 0.000 2.436 401 W HA -0.052 4.608 4.660 -0.000 0.000 0.284 401 W C 1.370 177.930 176.519 0.070 0.000 1.225 401 W CA 1.480 58.882 57.345 0.094 0.000 1.271 401 W CB -0.996 28.511 29.460 0.078 0.000 1.114 401 W HN 0.885 nan 8.180 nan 0.000 0.559 402 Q N 1.464 120.746 119.800 -0.863 0.000 2.224 402 Q HA -0.147 4.193 4.340 -0.001 0.000 0.203 402 Q C 2.054 177.891 176.000 -0.271 0.000 0.970 402 Q CA 1.327 56.662 55.803 -0.780 0.000 0.865 402 Q CB -0.886 27.223 28.738 -1.048 0.000 0.922 402 Q HN 0.370 nan 8.270 nan 0.000 0.445 403 R N 0.167 120.559 120.500 -0.180 0.000 2.153 403 R HA 0.046 4.386 4.340 -0.001 0.000 0.218 403 R C 2.054 178.375 176.300 0.035 0.000 1.072 403 R CA 0.959 57.022 56.100 -0.062 0.000 0.990 403 R CB -0.130 30.138 30.300 -0.053 0.000 0.889 403 R HN 0.279 nan 8.270 nan 0.000 0.452 404 C N -0.937 118.430 119.300 0.113 0.000 2.457 404 C HA 0.033 4.493 4.460 -0.001 0.000 0.278 404 C C 2.406 177.577 174.990 0.302 0.000 1.309 404 C CA 0.272 59.428 59.018 0.231 0.000 1.735 404 C CB -0.317 27.640 27.740 0.362 0.000 1.992 404 C HN 0.304 nan 8.230 nan 0.000 0.493 405 V N 0.553 120.622 119.914 0.258 0.000 2.379 405 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 405 V C 2.476 178.641 176.094 0.118 0.000 1.044 405 V CA 2.183 64.602 62.300 0.198 0.000 1.036 405 V CB -0.808 31.082 31.823 0.112 0.000 0.664 405 V HN 0.527 nan 8.190 nan 0.000 0.453 406 S N 0.278 116.014 115.700 0.059 0.000 2.359 406 S HA -0.205 4.265 4.470 -0.001 0.000 0.224 406 S C 2.226 176.857 174.600 0.052 0.000 1.035 406 S CA 1.917 60.136 58.200 0.032 0.000 1.018 406 S CB -0.310 62.887 63.200 -0.004 0.000 0.876 406 S HN 0.610 nan 8.310 nan 0.000 0.448 407 S N 0.058 115.800 115.700 0.069 0.000 2.402 407 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 407 S C 2.092 176.743 174.600 0.086 0.000 1.021 407 S CA 0.770 59.012 58.200 0.070 0.000 0.974 407 S CB -0.477 62.767 63.200 0.072 0.000 0.800 407 S HN 0.699 nan 8.310 nan 0.000 0.484 408 C N 1.930 121.307 119.300 0.128 0.000 2.462 408 C HA -0.078 4.382 4.460 -0.001 0.000 0.278 408 C C 2.652 177.700 174.990 0.096 0.000 1.253 408 C CA 0.947 60.047 59.018 0.137 0.000 1.713 408 C CB -1.326 26.560 27.740 0.244 0.000 2.049 408 C HN 0.567 nan 8.230 nan 0.000 0.477 409 Q N 0.405 120.257 119.800 0.087 0.000 2.096 409 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 409 Q C 2.449 178.472 176.000 0.038 0.000 0.982 409 Q CA 2.045 57.881 55.803 0.056 0.000 0.850 409 Q CB -0.339 28.426 28.738 0.044 0.000 0.901 409 Q HN 0.806 nan 8.270 nan 0.000 0.422 410 A N 0.804 123.646 122.820 0.036 0.000 1.930 410 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 410 A C 2.262 179.858 177.584 0.020 0.000 1.175 410 A CA 1.443 53.495 52.037 0.024 0.000 0.627 410 A CB -0.705 18.309 19.000 0.022 0.000 0.815 410 A HN 0.400 nan 8.150 nan 0.000 0.443 411 A N -0.187 122.649 122.820 0.027 0.000 1.902 411 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 411 A C 2.114 179.699 177.584 0.002 0.000 1.181 411 A CA 1.446 53.492 52.037 0.016 0.000 0.623 411 A CB -0.548 18.466 19.000 0.024 0.000 0.818 411 A HN 0.468 nan 8.150 nan 0.000 0.443 412 L N -1.303 119.927 121.223 0.011 0.000 2.156 412 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 412 L C 2.772 179.643 176.870 0.002 0.000 1.095 412 L CA 0.614 55.457 54.840 0.004 0.000 0.770 412 L CB -0.444 41.626 42.059 0.018 0.000 0.914 412 L HN 0.274 nan 8.230 nan 0.000 0.439 413 R N 0.179 120.683 120.500 0.007 0.000 2.096 413 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 413 R C 1.823 178.122 176.300 -0.001 0.000 1.127 413 R CA 0.948 57.051 56.100 0.004 0.000 0.968 413 R CB -0.191 30.113 30.300 0.007 0.000 0.861 413 R HN 0.411 nan 8.270 nan 0.000 0.440 414 Q N -0.496 119.302 119.800 -0.003 0.000 2.415 414 Q HA 0.083 4.423 4.340 -0.001 0.000 0.206 414 Q C 0.757 176.748 176.000 -0.015 0.000 0.946 414 Q CA 0.612 56.410 55.803 -0.007 0.000 0.951 414 Q CB 0.386 29.121 28.738 -0.005 0.000 1.026 414 Q HN 0.534 nan 8.270 nan 0.000 0.510 415 G N 1.387 110.177 108.800 -0.017 0.000 2.179 415 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 415 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 415 G C 0.023 174.896 174.900 -0.047 0.000 1.010 415 G CA 0.541 45.625 45.100 -0.026 0.000 0.736 415 G HN 0.292 nan 8.290 nan 0.000 0.513 416 K N -0.087 120.281 120.400 -0.055 0.000 2.106 416 K HA 0.602 4.921 4.320 -0.001 0.000 0.246 416 K C 0.885 177.401 176.600 -0.140 0.000 0.987 416 K CA -0.928 55.302 56.287 -0.095 0.000 0.904 416 K CB 0.893 33.350 32.500 -0.073 0.000 1.071 416 K HN 0.395 nan 8.250 nan 0.000 0.453 417 R N 0.290 120.625 120.500 -0.275 0.000 2.428 417 R HA 0.510 4.850 4.340 -0.001 0.000 0.294 417 R C -0.821 175.294 176.300 -0.308 0.000 1.000 417 R CA -0.752 55.112 56.100 -0.393 0.000 0.960 417 R CB 1.184 31.007 30.300 -0.795 0.000 1.076 417 R HN 0.335 nan 8.270 nan 0.000 0.475 418 V N 2.331 122.196 119.914 -0.082 0.000 2.789 418 V HA 0.481 4.601 4.120 -0.001 0.000 0.311 418 V C -0.902 175.277 176.094 0.142 0.000 1.073 418 V CA -0.781 61.555 62.300 0.060 0.000 0.921 418 V CB 2.325 34.174 31.823 0.044 0.000 1.009 418 V HN 0.640 nan 8.190 nan 0.000 0.426 419 V N 6.855 126.842 119.914 0.122 0.000 2.483 419 V HA 0.556 4.676 4.120 -0.001 0.000 0.295 419 V C -0.140 175.928 176.094 -0.042 0.000 1.035 419 V CA -0.698 61.597 62.300 -0.008 0.000 0.896 419 V CB 1.564 33.320 31.823 -0.112 0.000 0.986 419 V HN 0.683 nan 8.190 nan 0.000 0.447 420 I N 3.023 123.528 120.570 -0.109 0.000 2.316 420 I HA 0.227 4.397 4.170 -0.001 0.000 0.286 420 I C 0.280 176.339 176.117 -0.096 0.000 1.107 420 I CA -0.032 61.153 61.300 -0.191 0.000 1.219 420 I CB 0.389 38.077 38.000 -0.519 0.000 1.455 420 I HN 0.681 nan 8.210 nan 0.000 0.498 421 D N 5.336 125.738 120.400 0.003 0.000 2.688 421 D HA 0.126 4.765 4.640 -0.001 0.000 0.228 421 D C -0.130 176.212 176.300 0.070 0.000 1.116 421 D CA 0.215 54.252 54.000 0.060 0.000 1.023 421 D CB 0.115 41.021 40.800 0.177 0.000 1.100 421 D HN 0.290 nan 8.370 nan 0.000 0.487 422 N N -0.867 117.856 118.700 0.038 0.000 2.545 422 N HA 0.201 4.941 4.740 -0.001 0.000 0.289 422 N C 1.323 176.896 175.510 0.105 0.000 1.279 422 N CA -0.431 52.664 53.050 0.076 0.000 0.824 422 N CB 1.121 39.659 38.487 0.086 0.000 1.395 422 N HN 0.093 nan 8.380 nan 0.000 0.526 423 T N -1.948 112.694 114.554 0.148 0.000 2.788 423 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 423 T C 0.219 175.095 174.700 0.294 0.000 1.044 423 T CA 0.603 62.844 62.100 0.235 0.000 1.139 423 T CB -0.396 68.662 68.868 0.316 0.000 0.867 423 T HN 0.578 nan 8.240 nan 0.000 0.454 424 N N 2.034 120.858 118.700 0.207 0.000 2.686 424 N HA -0.111 4.629 4.740 -0.001 0.000 0.261 424 N C -1.958 173.617 175.510 0.108 0.000 1.001 424 N CA 0.963 54.113 53.050 0.166 0.000 0.764 424 N CB -0.657 37.938 38.487 0.181 0.000 0.898 424 N HN 0.464 nan 8.380 nan 0.000 0.544 425 P HA -0.088 nan 4.420 nan 0.000 0.222 425 P C 0.239 177.384 177.300 -0.260 0.000 1.153 425 P CA 1.345 64.282 63.100 -0.272 0.000 0.798 425 P CB 0.307 31.607 31.700 -0.667 0.000 0.796 426 D N -1.364 118.940 120.400 -0.161 0.000 2.350 426 D HA 0.110 4.749 4.640 -0.001 0.000 0.238 426 D C 1.204 177.444 176.300 -0.101 0.000 0.989 426 D CA -0.981 52.920 54.000 -0.165 0.000 0.921 426 D CB 1.995 42.709 40.800 -0.142 0.000 1.297 426 D HN -0.266 nan 8.370 nan 0.000 0.490 427 V N 0.915 120.763 119.914 -0.110 0.000 2.287 427 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 427 V C -0.827 175.222 176.094 -0.075 0.000 1.053 427 V CA 1.891 64.146 62.300 -0.075 0.000 1.027 427 V CB -1.534 30.239 31.823 -0.084 0.000 0.646 427 V HN 0.580 nan 8.190 nan 0.000 0.447 428 P HA -0.100 nan 4.420 nan 0.000 0.217 428 P C 2.048 179.267 177.300 -0.135 0.000 1.150 428 P CA 1.661 64.690 63.100 -0.118 0.000 0.832 428 P CB -0.056 31.566 31.700 -0.131 0.000 0.787 429 S N -0.158 115.477 115.700 -0.109 0.000 2.383 429 S HA -0.140 4.329 4.470 -0.001 0.000 0.227 429 S C 1.885 176.507 174.600 0.036 0.000 1.026 429 S CA 1.021 59.168 58.200 -0.088 0.000 0.981 429 S CB -0.483 62.694 63.200 -0.040 0.000 0.818 429 S HN 0.155 nan 8.310 nan 0.000 0.472 430 R N 0.355 120.913 120.500 0.095 0.000 2.297 430 R HA 0.376 4.715 4.340 -0.001 0.000 0.197 430 R C 1.963 178.334 176.300 0.117 0.000 0.943 430 R CA 0.863 57.108 56.100 0.242 0.000 1.038 430 R CB -0.337 30.124 30.300 0.268 0.000 0.957 430 R HN 0.289 nan 8.270 nan 0.000 0.484 431 A N 2.107 124.909 122.820 -0.030 0.000 1.968 431 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 431 A C 1.971 179.483 177.584 -0.121 0.000 1.169 431 A CA 0.696 52.673 52.037 -0.099 0.000 0.638 431 A CB -0.287 18.644 19.000 -0.115 0.000 0.812 431 A HN 0.368 nan 8.150 nan 0.000 0.446 432 R N -1.579 118.797 120.500 -0.206 0.000 2.152 432 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 432 R C 1.633 177.739 176.300 -0.324 0.000 1.117 432 R CA 1.713 57.626 56.100 -0.312 0.000 0.981 432 R CB -0.466 29.554 30.300 -0.467 0.000 0.870 432 R HN 0.730 nan 8.270 nan 0.000 0.451 433 Y N 0.255 120.573 120.300 0.030 0.000 2.397 433 Y HA 0.087 4.636 4.550 -0.001 0.000 0.292 433 Y C 2.150 178.059 175.900 0.015 0.000 1.115 433 Y CA 0.217 58.346 58.100 0.048 0.000 1.208 433 Y CB -0.077 38.434 38.460 0.085 0.000 1.046 433 Y HN -0.101 nan 8.280 nan 0.000 0.552 434 I N -0.007 120.610 120.570 0.079 0.000 2.286 434 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 434 I C 2.399 178.495 176.117 -0.035 0.000 1.115 434 I CA 1.318 62.591 61.300 -0.046 0.000 1.392 434 I CB -0.194 37.669 38.000 -0.229 0.000 1.065 434 I HN 0.198 nan 8.210 nan 0.000 0.418 435 Q N 0.416 120.192 119.800 -0.040 0.000 2.119 435 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 435 Q C 2.324 178.323 176.000 -0.003 0.000 0.972 435 Q CA 1.813 57.596 55.803 -0.034 0.000 0.847 435 Q CB -0.449 28.259 28.738 -0.050 0.000 0.903 435 Q HN 0.514 nan 8.270 nan 0.000 0.433 436 C N -0.285 119.029 119.300 0.023 0.000 2.413 436 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 436 C C 2.675 177.694 174.990 0.048 0.000 1.265 436 C CA 0.772 59.820 59.018 0.051 0.000 1.752 436 C CB -1.453 26.351 27.740 0.107 0.000 1.998 436 C HN 0.668 nan 8.230 nan 0.000 0.489 437 A N 0.311 123.163 122.820 0.053 0.000 1.873 437 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 437 A C 2.206 179.803 177.584 0.022 0.000 1.186 437 A CA 1.501 53.564 52.037 0.044 0.000 0.616 437 A CB -0.467 18.565 19.000 0.054 0.000 0.823 437 A HN 0.657 nan 8.150 nan 0.000 0.442 438 K N -0.455 119.950 120.400 0.008 0.000 2.097 438 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 438 K C 1.393 177.995 176.600 0.002 0.000 1.049 438 K CA 1.541 57.827 56.287 -0.001 0.000 0.933 438 K CB -0.256 32.235 32.500 -0.015 0.000 0.717 438 K HN 0.397 nan 8.250 nan 0.000 0.442 439 D N 0.289 120.692 120.400 0.005 0.000 2.178 439 D HA -0.094 4.545 4.640 -0.001 0.000 0.202 439 D C 1.413 177.718 176.300 0.009 0.000 0.974 439 D CA 0.934 54.938 54.000 0.006 0.000 0.841 439 D CB 0.032 40.836 40.800 0.007 0.000 0.953 439 D HN 0.194 nan 8.370 nan 0.000 0.478 440 A N -0.436 122.391 122.820 0.013 0.000 2.275 440 A HA 0.459 4.779 4.320 -0.001 0.000 0.212 440 A C 1.663 179.253 177.584 0.010 0.000 1.201 440 A CA 0.774 52.818 52.037 0.012 0.000 0.843 440 A CB -0.155 18.855 19.000 0.016 0.000 0.873 440 A HN 0.194 nan 8.150 nan 0.000 0.492 441 G N -0.507 108.299 108.800 0.010 0.000 2.176 441 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.252 441 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.252 441 G C 0.283 175.191 174.900 0.013 0.000 1.024 441 G CA 0.676 45.782 45.100 0.009 0.000 0.755 441 G HN 1.778 nan 8.290 nan 0.000 0.507 442 V N -3.240 116.684 119.914 0.017 0.000 2.769 442 V HA 0.948 5.068 4.120 -0.001 0.000 0.312 442 V C -1.815 174.299 176.094 0.035 0.000 1.058 442 V CA -2.732 59.581 62.300 0.022 0.000 0.952 442 V CB 1.955 33.788 31.823 0.017 0.000 1.019 442 V HN 0.051 nan 8.190 nan 0.000 0.445 443 P HA 0.386 nan 4.420 nan 0.000 0.272 443 P C -0.915 176.440 177.300 0.091 0.000 1.240 443 P CA -0.326 62.813 63.100 0.064 0.000 0.791 443 P CB 0.638 32.380 31.700 0.070 0.000 0.978 444 C N 1.901 121.279 119.300 0.130 0.000 2.482 444 C HA 0.585 5.044 4.460 -0.001 0.000 0.317 444 C C -0.504 174.695 174.990 0.349 0.000 1.197 444 C CA -0.385 58.758 59.018 0.207 0.000 1.432 444 C CB 0.282 28.122 27.740 0.168 0.000 2.062 444 C HN 0.526 nan 8.230 nan 0.000 0.471 445 R N 2.936 123.612 120.500 0.292 0.000 2.854 445 R HA 0.700 5.040 4.340 -0.001 0.000 0.271 445 R C -1.227 175.053 176.300 -0.033 0.000 0.996 445 R CA -0.476 55.736 56.100 0.185 0.000 0.961 445 R CB 1.809 32.190 30.300 0.135 0.000 1.182 445 R HN 0.743 nan 8.270 nan 0.000 0.479 446 C N 2.280 121.360 119.300 -0.366 0.000 2.379 446 C HA 0.607 5.067 4.460 -0.001 0.000 0.323 446 C C -1.132 173.882 174.990 0.038 0.000 1.262 446 C CA -0.619 58.104 59.018 -0.492 0.000 1.581 446 C CB 0.068 27.048 27.740 -1.266 0.000 2.221 446 C HN 0.633 nan 8.230 nan 0.000 0.497 447 F N 5.391 125.211 119.950 -0.216 0.000 2.308 447 F HA 0.351 4.878 4.527 -0.001 0.000 0.370 447 F C 0.465 176.115 175.800 -0.251 0.000 1.100 447 F CA -0.605 57.228 58.000 -0.278 0.000 1.108 447 F CB 0.404 39.283 39.000 -0.202 0.000 1.293 447 F HN 0.612 nan 8.300 nan 0.000 0.478 448 N N 3.981 122.581 118.700 -0.166 0.000 2.469 448 N HA 0.202 4.941 4.740 -0.001 0.000 0.239 448 N C -1.090 174.336 175.510 -0.141 0.000 1.053 448 N CA -0.224 52.801 53.050 -0.042 0.000 0.937 448 N CB 0.043 38.520 38.487 -0.018 0.000 1.163 448 N HN 0.118 nan 8.380 nan 0.000 0.509 449 F N 2.157 122.117 119.950 0.017 0.000 2.445 449 F HA 0.175 4.702 4.527 -0.000 0.000 0.359 449 F C 1.533 177.344 175.800 0.019 0.000 1.101 449 F CA -0.656 57.333 58.000 -0.019 0.000 1.177 449 F CB 0.566 39.567 39.000 0.001 0.000 1.110 449 F HN 0.471 nan 8.300 nan 0.000 0.522 450 C N 2.982 122.354 119.300 0.120 0.000 2.539 450 C HA 0.259 4.718 4.460 -0.001 0.000 0.271 450 C C 1.507 176.509 174.990 0.020 0.000 1.412 450 C CA -0.354 58.701 59.018 0.062 0.000 1.729 450 C CB -1.997 25.756 27.740 0.021 0.000 1.739 450 C HN 0.820 nan 8.230 nan 0.000 0.570 451 A N 2.111 124.950 122.820 0.032 0.000 2.548 451 A HA 0.382 4.701 4.320 -0.001 0.000 0.247 451 A C 0.940 178.349 177.584 -0.292 0.000 1.067 451 A CA 0.712 52.579 52.037 -0.282 0.000 0.757 451 A CB 0.065 18.889 19.000 -0.294 0.000 0.996 451 A HN 0.653 nan 8.150 nan 0.000 0.504 452 T N 0.762 115.018 114.554 -0.495 0.000 2.788 452 T HA 0.332 4.682 4.350 -0.001 0.000 0.280 452 T C 1.365 175.540 174.700 -0.874 0.000 0.984 452 T CA 0.107 61.912 62.100 -0.491 0.000 0.972 452 T CB 0.467 69.099 68.868 -0.393 0.000 1.039 452 T HN 0.601 nan 8.240 nan 0.000 0.530 453 I N 0.289 120.276 120.570 -0.971 0.000 2.226 453 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 453 I C 2.282 178.027 176.117 -0.620 0.000 1.100 453 I CA 1.544 62.167 61.300 -1.127 0.000 1.374 453 I CB -0.118 37.483 38.000 -0.665 0.000 1.057 453 I HN 0.624 nan 8.210 nan 0.000 0.413 454 E N 0.479 120.411 120.200 -0.448 0.000 2.106 454 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 454 E C 2.141 178.480 176.600 -0.435 0.000 0.984 454 E CA 1.121 57.351 56.400 -0.283 0.000 0.806 454 E CB -0.326 29.305 29.700 -0.115 0.000 0.750 454 E HN 0.656 nan 8.360 nan 0.000 0.458 455 Q N 0.143 119.418 119.800 -0.875 0.000 2.084 455 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 455 Q C 2.089 177.641 176.000 -0.747 0.000 0.978 455 Q CA 1.509 56.545 55.803 -1.278 0.000 0.844 455 Q CB -0.128 27.533 28.738 -1.795 0.000 0.898 455 Q HN 0.225 nan 8.270 nan 0.000 0.426 456 A N 0.867 123.308 122.820 -0.632 0.000 1.968 456 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 456 A C 1.922 179.420 177.584 -0.144 0.000 1.169 456 A CA 0.809 52.650 52.037 -0.326 0.000 0.638 456 A CB -0.179 18.607 19.000 -0.357 0.000 0.812 456 A HN 0.171 nan 8.150 nan 0.000 0.446 457 R N -1.665 118.737 120.500 -0.164 0.000 2.115 457 R HA -0.093 4.247 4.340 -0.001 0.000 0.226 457 R C 2.143 178.461 176.300 0.031 0.000 1.100 457 R CA 1.379 57.454 56.100 -0.041 0.000 0.980 457 R CB -0.423 29.858 30.300 -0.030 0.000 0.875 457 R HN 0.802 nan 8.270 nan 0.000 0.445 458 H N 0.803 119.848 119.070 -0.043 0.000 2.353 458 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 458 H C 1.887 177.229 175.328 0.024 0.000 1.090 458 H CA 1.902 57.956 56.048 0.009 0.000 1.327 458 H CB -0.080 29.746 29.762 0.107 0.000 1.383 458 H HN 0.038 nan 8.280 nan 0.000 0.508 459 N N -0.167 118.596 118.700 0.104 0.000 2.166 459 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 459 N C 1.441 177.019 175.510 0.113 0.000 1.019 459 N CA 1.556 54.725 53.050 0.199 0.000 0.856 459 N CB -0.184 38.510 38.487 0.345 0.000 0.993 459 N HN 0.509 nan 8.380 nan 0.000 0.426 460 N N -0.413 118.318 118.700 0.051 0.000 2.080 460 N HA -0.017 4.722 4.740 -0.001 0.000 0.189 460 N C 1.655 177.133 175.510 -0.053 0.000 1.036 460 N CA 0.731 53.795 53.050 0.023 0.000 0.846 460 N CB 0.004 38.556 38.487 0.107 0.000 1.015 460 N HN 0.146 nan 8.380 nan 0.000 0.423 461 R N -0.090 120.393 120.500 -0.030 0.000 2.105 461 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 461 R C 1.926 178.174 176.300 -0.088 0.000 1.135 461 R CA 1.190 57.260 56.100 -0.049 0.000 0.967 461 R CB -0.367 29.908 30.300 -0.042 0.000 0.861 461 R HN 0.277 nan 8.270 nan 0.000 0.442 462 F N 1.364 121.148 119.950 -0.276 0.000 2.134 462 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 462 F C 2.076 177.780 175.800 -0.160 0.000 1.097 462 F CA 1.472 59.331 58.000 -0.235 0.000 1.264 462 F CB -0.011 38.827 39.000 -0.270 0.000 1.001 462 F HN -0.199 nan 8.300 nan 0.000 0.479 463 R N 0.249 120.566 120.500 -0.306 0.000 2.148 463 R HA -0.062 4.278 4.340 -0.001 0.000 0.227 463 R C 1.144 177.140 176.300 -0.506 0.000 1.103 463 R CA 0.683 56.467 56.100 -0.526 0.000 0.983 463 R CB -0.347 29.505 30.300 -0.746 0.000 0.874 463 R HN 0.380 nan 8.270 nan 0.000 0.451 467 D N 2.879 123.170 120.400 -0.181 0.000 2.381 467 D HA 0.577 5.217 4.640 -0.001 0.000 0.235 467 D C -1.832 174.463 176.300 -0.009 0.000 1.068 467 D CA -2.177 51.780 54.000 -0.072 0.000 0.832 467 D CB 2.257 43.032 40.800 -0.042 0.000 1.101 467 D HN -0.040 nan 8.370 nan 0.000 0.515 468 P HA -0.066 nan 4.420 nan 0.000 0.219 468 P C 0.726 178.040 177.300 0.022 0.000 1.150 468 P CA 0.598 63.699 63.100 0.002 0.000 0.814 468 P CB 0.187 31.882 31.700 -0.008 0.000 0.787 469 S N -2.300 113.419 115.700 0.033 0.000 2.634 469 S HA 0.026 4.496 4.470 -0.001 0.000 0.221 469 S C 0.522 175.155 174.600 0.054 0.000 0.952 469 S CA -0.416 57.803 58.200 0.030 0.000 0.930 469 S CB -1.365 61.847 63.200 0.021 0.000 0.780 469 S HN 0.202 nan 8.310 nan 0.000 0.498 470 H N 2.166 121.226 119.070 -0.017 0.000 2.767 470 H HA 0.573 5.129 4.556 -0.000 0.000 0.316 470 H C 0.121 175.445 175.328 -0.007 0.000 1.059 470 H CA 0.036 56.079 56.048 -0.009 0.000 1.461 470 H CB 0.568 30.320 29.762 -0.017 0.000 1.475 470 H HN 0.321 nan 8.280 nan 0.000 0.531 471 A N 6.710 129.214 122.820 -0.528 0.000 2.354 471 A HA 0.337 4.656 4.320 -0.001 0.000 0.281 471 A C -2.363 174.817 177.584 -0.673 0.000 1.174 471 A CA -1.571 50.207 52.037 -0.431 0.000 0.828 471 A CB -0.218 18.645 19.000 -0.230 0.000 1.099 471 A HN 0.713 nan 8.150 nan 0.000 0.516 472 P HA 0.253 nan 4.420 nan 0.000 0.276 472 P C -0.573 176.679 177.300 -0.080 0.000 1.243 472 P CA -0.090 62.925 63.100 -0.142 0.000 0.768 472 P CB 0.877 32.560 31.700 -0.028 0.000 0.856 473 V N 3.610 123.523 119.914 -0.002 0.000 2.461 473 V HA 0.193 4.312 4.120 -0.001 0.000 0.275 473 V C 1.015 177.120 176.094 0.019 0.000 1.047 473 V CA -0.224 62.087 62.300 0.019 0.000 0.955 473 V CB 0.707 32.567 31.823 0.063 0.000 0.988 473 V HN 0.683 nan 8.190 nan 0.000 0.471 474 S N 3.884 119.584 115.700 0.000 0.000 2.614 474 S HA 0.309 4.779 4.470 -0.001 0.000 0.265 474 S C -0.112 174.457 174.600 -0.052 0.000 1.303 474 S CA -0.819 57.366 58.200 -0.026 0.000 1.000 474 S CB 0.959 64.140 63.200 -0.031 0.000 0.935 474 S HN 0.691 nan 8.310 nan 0.000 0.551 480 S N 0.426 116.334 115.700 0.347 0.000 2.383 480 S HA -0.228 4.242 4.470 -0.001 0.000 0.227 480 S C 1.667 176.386 174.600 0.197 0.000 1.026 480 S CA 1.765 60.098 58.200 0.222 0.000 0.981 480 S CB -0.413 62.890 63.200 0.172 0.000 0.818 480 S HN 0.471 nan 8.310 nan 0.000 0.472 481 Y N 1.936 122.300 120.300 0.108 0.000 2.145 481 Y HA -0.051 4.499 4.550 -0.001 0.000 0.286 481 Y C 2.569 178.458 175.900 -0.018 0.000 1.145 481 Y CA 2.064 60.166 58.100 0.003 0.000 1.148 481 Y CB -0.370 38.027 38.460 -0.106 0.000 0.981 481 Y HN 0.169 nan 8.280 nan 0.000 0.507 482 R N 0.734 121.402 120.500 0.281 0.000 2.091 482 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 482 R C 2.465 178.828 176.300 0.105 0.000 1.136 482 R CA 1.912 58.136 56.100 0.207 0.000 0.959 482 R CB -0.276 30.193 30.300 0.282 0.000 0.856 482 R HN 0.325 nan 8.270 nan 0.000 0.437 483 K N 0.247 120.702 120.400 0.092 0.000 2.097 483 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 483 K C 1.892 178.500 176.600 0.013 0.000 1.049 483 K CA 1.582 57.902 56.287 0.054 0.000 0.933 483 K CB 0.090 32.631 32.500 0.067 0.000 0.717 483 K HN 0.304 nan 8.250 nan 0.000 0.442 484 Q N -0.524 119.259 119.800 -0.028 0.000 2.331 484 Q HA -0.032 4.308 4.340 -0.001 0.000 0.203 484 Q C 0.027 175.938 176.000 -0.148 0.000 0.944 484 Q CA -0.085 55.664 55.803 -0.091 0.000 0.892 484 Q CB 0.071 28.739 28.738 -0.116 0.000 0.983 484 Q HN 0.173 nan 8.270 nan 0.000 0.482 485 F N 2.521 122.271 119.950 -0.333 0.000 2.602 485 F HA -0.046 4.481 4.527 -0.001 0.000 0.385 485 F C -0.078 175.607 175.800 -0.191 0.000 1.063 485 F CA 0.480 58.249 58.000 -0.385 0.000 1.233 485 F CB 0.382 39.138 39.000 -0.407 0.000 1.067 485 F HN -0.140 nan 8.300 nan 0.000 0.564 486 E N 7.542 127.158 120.200 -0.972 0.000 2.210 486 E HA 0.307 4.657 4.350 -0.001 0.000 0.266 486 E C -2.506 173.442 176.600 -1.087 0.000 0.883 486 E CA -2.343 53.592 56.400 -0.776 0.000 0.761 486 E CB 1.587 31.058 29.700 -0.382 0.000 1.156 486 E HN 0.349 nan 8.360 nan 0.000 0.412 487 P HA 0.087 nan 4.420 nan 0.000 0.267 487 P C -2.522 174.664 177.300 -0.189 0.000 1.209 487 P CA -1.095 61.777 63.100 -0.380 0.000 0.763 487 P CB -0.134 31.506 31.700 -0.098 0.000 0.816 488 P HA 0.097 nan 4.420 nan 0.000 0.267 488 P C -0.259 177.081 177.300 0.066 0.000 1.209 488 P CA 0.267 63.389 63.100 0.036 0.000 0.763 488 P CB 0.258 31.963 31.700 0.009 0.000 0.816 489 T N -0.331 114.303 114.554 0.133 0.000 2.930 489 T HA 0.424 4.774 4.350 -0.001 0.000 0.290 489 T C 1.038 175.864 174.700 0.211 0.000 1.052 489 T CA -0.900 61.270 62.100 0.118 0.000 1.017 489 T CB 0.931 69.832 68.868 0.055 0.000 1.137 489 T HN 0.071 nan 8.240 nan 0.000 0.511 490 L N 0.585 121.898 121.223 0.150 0.000 2.376 490 L HA 0.130 4.469 4.340 -0.001 0.000 0.219 490 L C 2.906 179.830 176.870 0.090 0.000 1.133 490 L CA 0.885 55.822 54.840 0.162 0.000 0.816 490 L CB -0.669 41.455 42.059 0.107 0.000 0.933 490 L HN 0.945 nan 8.230 nan 0.000 0.449 491 A N 0.054 122.906 122.820 0.053 0.000 2.067 491 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 491 A C 2.086 179.654 177.584 -0.027 0.000 1.158 491 A CA 1.139 53.182 52.037 0.010 0.000 0.661 491 A CB -0.286 18.716 19.000 0.004 0.000 0.801 491 A HN 0.462 nan 8.150 nan 0.000 0.452 492 E N -1.430 118.747 120.200 -0.037 0.000 2.274 492 E HA 0.142 4.492 4.350 -0.001 0.000 0.194 492 E C 1.074 177.520 176.600 -0.257 0.000 0.996 492 E CA 0.453 56.766 56.400 -0.145 0.000 0.840 492 E CB -0.109 29.490 29.700 -0.168 0.000 0.772 492 E HN 0.744 nan 8.360 nan 0.000 0.491 493 G N 0.587 109.260 108.800 -0.212 0.000 2.157 493 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.118 493 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.118 493 G C -0.268 174.507 174.900 -0.209 0.000 1.032 493 G CA -0.744 44.242 45.100 -0.191 0.000 0.697 493 G HN 0.102 nan 8.290 nan 0.000 0.495 494 F N -0.513 119.453 119.950 0.027 0.000 2.375 494 F HA 0.584 5.111 4.527 -0.001 0.000 0.333 494 F C 1.514 177.335 175.800 0.035 0.000 1.104 494 F CA -0.845 57.177 58.000 0.037 0.000 1.149 494 F CB 1.339 40.365 39.000 0.044 0.000 1.190 494 F HN 0.058 nan 8.300 nan 0.000 0.533 495 L N 1.519 122.899 121.223 0.262 0.000 2.007 495 L HA -0.005 4.334 4.340 -0.001 0.000 0.205 495 L C 0.571 177.524 176.870 0.139 0.000 1.073 495 L CA 1.647 56.581 54.840 0.157 0.000 0.744 495 L CB -0.274 41.861 42.059 0.127 0.000 0.898 495 L HN 0.735 nan 8.230 nan 0.000 0.435 496 E N -1.195 119.085 120.200 0.134 0.000 2.393 496 E HA 0.453 4.803 4.350 -0.001 0.000 0.273 496 E C -1.219 175.392 176.600 0.018 0.000 0.918 496 E CA -0.789 55.657 56.400 0.077 0.000 0.773 496 E CB 1.573 31.309 29.700 0.060 0.000 1.275 496 E HN 0.132 nan 8.360 nan 0.000 0.451 497 I N 2.406 122.960 120.570 -0.028 0.000 2.389 497 I HA 0.291 4.461 4.170 -0.001 0.000 0.288 497 I C -0.533 175.527 176.117 -0.095 0.000 0.999 497 I CA -0.828 60.405 61.300 -0.111 0.000 1.129 497 I CB 1.316 39.240 38.000 -0.126 0.000 1.288 497 I HN 0.375 nan 8.210 nan 0.000 0.444 498 L N 6.118 127.256 121.223 -0.140 0.000 2.309 498 L HA 0.477 4.816 4.340 -0.001 0.000 0.282 498 L C -0.071 176.621 176.870 -0.297 0.000 1.036 498 L CA -0.648 54.050 54.840 -0.236 0.000 0.806 498 L CB 1.321 43.102 42.059 -0.463 0.000 1.220 498 L HN 0.566 nan 8.230 nan 0.000 0.429 499 E N 3.050 123.105 120.200 -0.242 0.000 2.156 499 E HA 0.405 4.755 4.350 -0.001 0.000 0.279 499 E C -1.100 175.293 176.600 -0.344 0.000 0.965 499 E CA -0.625 55.624 56.400 -0.252 0.000 0.789 499 E CB 2.018 31.636 29.700 -0.135 0.000 1.098 499 E HN 0.324 nan 8.360 nan 0.000 0.397 500 I N 5.910 126.176 120.570 -0.508 0.000 2.330 500 I HA 0.218 4.388 4.170 -0.001 0.000 0.286 500 I C -2.313 173.643 176.117 -0.268 0.000 1.025 500 I CA -2.234 58.721 61.300 -0.575 0.000 1.197 500 I CB 0.901 38.151 38.000 -1.250 0.000 1.358 500 I HN 0.248 nan 8.210 nan 0.000 0.467 501 P HA -0.016 nan 4.420 nan 0.000 0.269 501 P C -0.395 176.936 177.300 0.052 0.000 1.209 501 P CA -0.269 62.814 63.100 -0.028 0.000 0.776 501 P CB 0.334 32.011 31.700 -0.039 0.000 0.876 502 F N 4.032 123.957 119.950 -0.042 0.000 2.556 502 F HA 0.131 4.657 4.527 -0.001 0.000 0.344 502 F C 0.835 176.632 175.800 -0.005 0.000 1.255 502 F CA 0.240 58.230 58.000 -0.016 0.000 1.091 502 F CB -0.337 38.630 39.000 -0.054 0.000 1.325 502 F HN 0.134 nan 8.300 nan 0.000 0.627 503 R N 3.487 123.820 120.500 -0.278 0.000 2.596 503 R HA 0.436 4.776 4.340 -0.001 0.000 0.267 503 R C -0.975 175.050 176.300 -0.458 0.000 1.026 503 R CA -1.415 54.527 56.100 -0.264 0.000 1.087 503 R CB 1.152 31.379 30.300 -0.122 0.000 1.132 503 R HN 0.460 nan 8.270 nan 0.000 0.531 504 L N 2.255 123.260 121.223 -0.364 0.000 2.490 504 L HA -0.005 4.335 4.340 -0.001 0.000 0.274 504 L C -0.090 176.530 176.870 -0.417 0.000 1.201 504 L CA 0.353 54.907 54.840 -0.475 0.000 0.869 504 L CB 0.418 42.259 42.059 -0.363 0.000 1.123 504 L HN 0.477 nan 8.230 nan 0.000 0.484 505 Q N 2.997 122.493 119.800 -0.506 0.000 2.269 505 Q HA 0.005 4.344 4.340 -0.001 0.000 0.300 505 Q C -0.398 175.427 176.000 -0.290 0.000 1.070 505 Q CA 0.524 56.135 55.803 -0.320 0.000 0.957 505 Q CB 0.360 28.938 28.738 -0.267 0.000 1.131 505 Q HN 0.650 nan 8.270 nan 0.000 0.377 506 E N 3.063 123.073 120.200 -0.315 0.000 2.408 506 E HA -0.000 4.349 4.350 -0.001 0.000 0.259 506 E C -0.521 175.754 176.600 -0.541 0.000 1.110 506 E CA 0.633 56.694 56.400 -0.565 0.000 0.929 506 E CB 0.344 29.485 29.700 -0.932 0.000 0.971 506 E HN 0.753 nan 8.360 nan 0.000 0.438 507 H N -0.554 118.492 119.070 -0.041 0.000 2.839 507 H HA -0.214 4.342 4.556 -0.001 0.000 0.298 507 H C -0.653 174.666 175.328 -0.015 0.000 1.224 507 H CA 0.277 56.310 56.048 -0.026 0.000 1.144 507 H CB -2.415 27.334 29.762 -0.022 0.000 1.372 507 H HN 0.313 nan 8.280 nan 0.000 0.408 508 L N 2.143 123.375 121.223 0.015 0.000 2.292 508 L HA 0.154 4.493 4.340 -0.001 0.000 0.284 508 L C 1.260 178.151 176.870 0.035 0.000 1.065 508 L CA -0.219 54.637 54.840 0.027 0.000 0.806 508 L CB 1.182 43.223 42.059 -0.029 0.000 1.175 508 L HN 0.243 nan 8.230 nan 0.000 0.431 509 D N 5.289 125.723 120.400 0.056 0.000 2.414 509 D HA 0.009 4.649 4.640 -0.001 0.000 0.242 509 D C -1.868 174.458 176.300 0.044 0.000 1.129 509 D CA -1.176 52.851 54.000 0.046 0.000 0.885 509 D CB 1.752 42.581 40.800 0.048 0.000 1.198 509 D HN 0.240 nan 8.370 nan 0.000 0.437 510 P HA -0.232 nan 4.420 nan 0.000 0.220 510 P C 1.103 178.428 177.300 0.042 0.000 1.155 510 P CA 2.517 65.633 63.100 0.027 0.000 0.880 510 P CB -0.013 31.699 31.700 0.021 0.000 0.790 511 A N -1.282 121.569 122.820 0.051 0.000 1.930 511 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 511 A C 2.217 179.862 177.584 0.102 0.000 1.175 511 A CA 1.302 53.378 52.037 0.065 0.000 0.627 511 A CB -1.454 17.580 19.000 0.056 0.000 0.815 511 A HN 0.144 nan 8.150 nan 0.000 0.443 512 L N -1.047 120.251 121.223 0.125 0.000 2.156 512 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 512 L C 2.781 179.786 176.870 0.224 0.000 1.095 512 L CA 0.940 55.916 54.840 0.227 0.000 0.770 512 L CB -0.477 41.733 42.059 0.252 0.000 0.914 512 L HN 0.478 nan 8.230 nan 0.000 0.439 513 Q N -0.116 119.746 119.800 0.104 0.000 2.119 513 Q HA -0.167 4.172 4.340 -0.001 0.000 0.201 513 Q C 2.312 178.358 176.000 0.077 0.000 0.972 513 Q CA 1.222 57.051 55.803 0.043 0.000 0.847 513 Q CB 0.014 28.747 28.738 -0.008 0.000 0.903 513 Q HN 0.449 nan 8.270 nan 0.000 0.433 514 R N 0.091 120.636 120.500 0.076 0.000 2.148 514 R HA -0.106 4.234 4.340 -0.001 0.000 0.227 514 R C 2.174 178.528 176.300 0.089 0.000 1.103 514 R CA 0.629 56.767 56.100 0.063 0.000 0.983 514 R CB -0.152 30.177 30.300 0.048 0.000 0.874 514 R HN 0.149 nan 8.270 nan 0.000 0.451 515 L N -0.444 120.870 121.223 0.151 0.000 2.156 515 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 515 L C 1.837 178.826 176.870 0.198 0.000 1.095 515 L CA 1.572 56.528 54.840 0.193 0.000 0.770 515 L CB -0.494 41.729 42.059 0.273 0.000 0.914 515 L HN 0.069 nan 8.230 nan 0.000 0.439 516 Y N 0.206 120.520 120.300 0.024 0.000 2.293 516 Y HA -0.144 4.405 4.550 -0.001 0.000 0.291 516 Y C 2.430 178.325 175.900 -0.008 0.000 1.137 516 Y CA 1.447 59.455 58.100 -0.154 0.000 1.202 516 Y CB 0.036 38.227 38.460 -0.449 0.000 0.990 516 Y HN 0.126 nan 8.280 nan 0.000 0.537 517 R N 0.253 120.794 120.500 0.068 0.000 2.307 517 R HA -0.022 4.317 4.340 -0.001 0.000 0.199 517 R C 0.145 176.342 176.300 -0.173 0.000 1.000 517 R CA 0.266 56.323 56.100 -0.072 0.000 1.023 517 R CB -0.069 30.203 30.300 -0.046 0.000 0.908 517 R HN 0.417 nan 8.270 nan 0.000 0.473 518 Q N 0.524 120.283 119.800 -0.067 0.000 2.288 518 Q HA 0.124 4.463 4.340 -0.001 0.000 0.254 518 Q C -0.822 175.152 176.000 -0.044 0.000 0.932 518 Q CA -0.453 55.333 55.803 -0.029 0.000 0.902 518 Q CB 0.783 29.547 28.738 0.042 0.000 1.203 518 Q HN -0.002 nan 8.270 nan 0.000 0.415 519 F N 1.124 121.032 119.950 -0.070 0.000 2.578 519 F HA -0.073 4.453 4.527 -0.001 0.000 0.381 519 F C 1.353 177.169 175.800 0.028 0.000 1.069 519 F CA 0.424 58.394 58.000 -0.050 0.000 1.231 519 F CB 0.533 39.477 39.000 -0.093 0.000 1.086 519 F HN 0.534 nan 8.300 nan 0.000 0.564 520 S N 0.448 116.287 115.700 0.231 0.000 2.578 520 S HA 0.215 4.685 4.470 -0.001 0.000 0.231 520 S C -0.001 174.677 174.600 0.130 0.000 0.994 520 S CA -0.505 57.783 58.200 0.147 0.000 0.956 520 S CB 0.008 63.245 63.200 0.063 0.000 0.870 520 S HN 0.718 nan 8.310 nan 0.000 0.494 521 E N 0.324 120.618 120.200 0.156 0.000 2.304 521 E HA 0.530 4.880 4.350 -0.001 0.000 0.277 521 E C -0.120 176.530 176.600 0.082 0.000 0.898 521 E CA -0.691 55.773 56.400 0.107 0.000 0.764 521 E CB 1.715 31.476 29.700 0.101 0.000 1.216 521 E HN 0.314 nan 8.360 nan 0.000 0.419 522 G N 0.000 108.824 108.800 0.039 0.000 5.446 522 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 522 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 522 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 522 G HN 0.000 nan 8.290 nan 0.000 0.925