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 3gpl_1_A DATA FIRST_RESID 184 DATA SEQUENCE ALDRLEKDLF TLTEVEGIGF LTADKLWQAR GGALDDPRRL TAAAVYALQL DATA SEQUENCE AGTQAGHSFL PRSRAEKGVV HYTRVTPGQA RLAVETAVEL GRLSEDXXXX DATA SEQUENCE XXXXXXXXXE GRIYLPHVLR AEKKLASLIR TLLATPPADX XGNDDWAVPK DATA SEQUENCE KARKGLSEEQ ASVLDQLAGH RLVVLTGGPG TGKSTTTKAV ADLAESLGLE DATA SEQUENCE VGLCAPTGKA ARRLGEVTGR TASTVHRLLG YGPQGFRHNH LEPAPYDLLI DATA SEQUENCE VDEVSMMGDA LMLSLLAAVP PGARVLLVGD TDQLPPVDAG LPLLALAQAA DATA SEQUENCE PTIKLTQVYR QAAKNPIIQA AHGLLHGEAP AWGDKRLNLT EIEPDGGARR DATA SEQUENCE VALMVRELGG PGAVQVLTPM RKGPLGMDHL NYHLQALFNP GEGGVRIAEG DATA SEQUENCE EARPGDTVVQ TKNDYNNEIF NGTLGMVLKA EGARLTVDFD GNVVELTGAE DATA SEQUENCE LFNLQLGYAL TVHRAQGSEW GTVLGVLHEA HMPMLSRNLV YTALTRARDR DATA SEQUENCE FFSAGSASAW QIAAARQREA RNTALLERIR A 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 184 A HA 0.000 nan 4.320 nan 0.000 0.244 184 A C 0.000 177.588 177.584 0.007 0.000 1.274 184 A CA 0.000 52.040 52.037 0.006 0.000 0.836 184 A CB 0.000 19.002 19.000 0.003 0.000 0.831 185 L N -0.269 120.957 121.223 0.005 0.000 2.740 185 L HA 0.063 4.381 4.340 -0.037 0.000 0.242 185 L C 1.321 178.197 176.870 0.010 0.000 1.175 185 L CA 2.140 56.983 54.840 0.006 0.000 0.859 185 L CB -0.576 41.483 42.059 0.001 0.000 0.992 185 L HN 0.441 nan 8.230 nan 0.000 0.454 186 D N 1.000 121.407 120.400 0.011 0.000 2.149 186 D HA -0.186 4.432 4.640 -0.037 0.000 0.201 186 D C 2.197 178.510 176.300 0.021 0.000 0.972 186 D CA 1.068 55.076 54.000 0.014 0.000 0.835 186 D CB 0.184 40.991 40.800 0.013 0.000 0.966 186 D HN 0.204 nan 8.370 nan 0.000 0.476 187 R N -0.318 120.195 120.500 0.021 0.000 2.092 187 R HA 0.138 4.456 4.340 -0.037 0.000 0.231 187 R C 2.317 178.637 176.300 0.033 0.000 1.119 187 R CA 0.755 56.872 56.100 0.027 0.000 0.970 187 R CB -0.442 29.873 30.300 0.024 0.000 0.864 187 R HN 0.272 nan 8.270 nan 0.000 0.440 188 L N -0.254 120.985 121.223 0.025 0.000 2.313 188 L HA -0.020 4.298 4.340 -0.037 0.000 0.214 188 L C 1.704 178.594 176.870 0.033 0.000 1.119 188 L CA 1.047 55.901 54.840 0.024 0.000 0.809 188 L CB -0.224 41.841 42.059 0.010 0.000 0.933 188 L HN 0.218 nan 8.230 nan 0.000 0.449 189 E N 0.163 120.382 120.200 0.031 0.000 2.230 189 E HA -0.113 4.215 4.350 -0.037 0.000 0.192 189 E C 1.967 178.599 176.600 0.054 0.000 0.987 189 E CA 0.514 56.934 56.400 0.033 0.000 0.841 189 E CB 0.226 29.938 29.700 0.020 0.000 0.783 189 E HN 0.420 nan 8.360 nan 0.000 0.481 190 K N 0.249 120.683 120.400 0.056 0.000 2.076 190 K HA -0.033 4.265 4.320 -0.037 0.000 0.204 190 K C 0.522 177.181 176.600 0.099 0.000 1.051 190 K CA 0.780 57.108 56.287 0.068 0.000 0.949 190 K CB 0.308 32.840 32.500 0.053 0.000 0.726 190 K HN -0.073 nan 8.250 nan 0.000 0.443 191 D N -0.171 120.286 120.400 0.095 0.000 2.736 191 D HA 0.039 4.657 4.640 -0.037 0.000 0.243 191 D C -0.072 176.280 176.300 0.087 0.000 1.304 191 D CA -0.330 53.740 54.000 0.116 0.000 0.934 191 D CB 1.856 42.715 40.800 0.098 0.000 1.382 191 D HN -0.149 nan 8.370 nan 0.000 0.571 192 L N 4.145 125.423 121.223 0.091 0.000 2.109 192 L HA 0.246 4.564 4.340 -0.037 0.000 0.207 192 L C 1.023 177.794 176.870 -0.165 0.000 1.086 192 L CA 1.410 56.231 54.840 -0.031 0.000 0.760 192 L CB -0.457 41.622 42.059 0.033 0.000 0.910 192 L HN 0.365 nan 8.230 nan 0.000 0.437 193 F N -0.130 119.783 119.950 -0.061 0.000 2.730 193 F HA 0.031 4.536 4.527 -0.037 0.000 0.333 193 F C 1.516 177.307 175.800 -0.015 0.000 1.215 193 F CA 0.185 58.136 58.000 -0.082 0.000 1.388 193 F CB -0.762 38.142 39.000 -0.161 0.000 1.418 193 F HN -0.031 nan 8.300 nan 0.000 0.576 194 T N -0.284 114.333 114.554 0.105 0.000 3.044 194 T HA 0.116 4.444 4.350 -0.037 0.000 0.250 194 T C 1.811 176.556 174.700 0.076 0.000 1.081 194 T CA 0.429 62.580 62.100 0.085 0.000 1.040 194 T CB 0.093 68.993 68.868 0.053 0.000 0.962 194 T HN 0.331 nan 8.240 nan 0.000 0.506 195 L N 0.344 121.610 121.223 0.073 0.000 2.529 195 L HA 0.130 4.448 4.340 -0.037 0.000 0.223 195 L C 2.470 179.400 176.870 0.100 0.000 1.113 195 L CA 0.356 55.232 54.840 0.061 0.000 0.861 195 L CB -0.979 41.094 42.059 0.023 0.000 1.012 195 L HN 0.115 nan 8.230 nan 0.000 0.461 196 T N 0.912 115.566 114.554 0.168 0.000 2.802 196 T HA -0.194 4.134 4.350 -0.037 0.000 0.269 196 T C 1.091 175.888 174.700 0.162 0.000 1.062 196 T CA 1.654 63.887 62.100 0.223 0.000 1.133 196 T CB -0.217 68.822 68.868 0.285 0.000 0.852 196 T HN 0.601 nan 8.240 nan 0.000 0.485 197 E N 0.037 120.308 120.200 0.118 0.000 3.575 197 E HA 0.393 4.721 4.350 -0.037 0.000 0.201 197 E C -0.837 175.798 176.600 0.058 0.000 0.999 197 E CA -0.236 56.219 56.400 0.092 0.000 1.315 197 E CB 0.306 30.060 29.700 0.089 0.000 1.146 197 E HN 0.150 nan 8.360 nan 0.000 0.453 198 V N 1.780 121.727 119.914 0.055 0.000 2.815 198 V HA 0.136 4.234 4.120 -0.037 0.000 0.314 198 V C 0.364 176.474 176.094 0.027 0.000 1.064 198 V CA -1.026 61.294 62.300 0.032 0.000 0.952 198 V CB 1.909 33.750 31.823 0.030 0.000 1.020 198 V HN 0.451 nan 8.190 nan 0.000 0.439 199 E N 2.666 122.873 120.200 0.013 0.000 2.565 199 E HA 0.190 4.518 4.350 -0.037 0.000 0.268 199 E C 1.037 177.646 176.600 0.016 0.000 1.000 199 E CA 0.550 56.956 56.400 0.011 0.000 0.964 199 E CB 0.043 29.744 29.700 0.002 0.000 0.955 199 E HN 1.161 nan 8.360 nan 0.000 0.459 200 G N 3.723 112.534 108.800 0.018 0.000 4.610 200 G HA2 -0.394 3.544 3.960 -0.037 0.000 0.323 200 G HA3 -0.394 3.544 3.960 -0.037 0.000 0.323 200 G C 0.523 175.437 174.900 0.023 0.000 1.377 200 G CA 0.644 45.754 45.100 0.018 0.000 1.023 200 G HN 1.028 nan 8.290 nan 0.000 0.755 201 I N 2.545 123.125 120.570 0.017 0.000 2.779 201 I HA 0.656 4.804 4.170 -0.037 0.000 0.285 201 I C 0.842 176.981 176.117 0.035 0.000 1.134 201 I CA 0.652 61.962 61.300 0.016 0.000 1.398 201 I CB 0.259 38.259 38.000 0.000 0.000 1.404 201 I HN 1.140 nan 8.210 nan 0.000 0.587 202 G N 3.217 112.038 108.800 0.036 0.000 3.140 202 G HA2 0.400 4.338 3.960 -0.037 0.000 0.271 202 G HA3 0.400 4.338 3.960 -0.037 0.000 0.271 202 G C -0.154 174.776 174.900 0.051 0.000 1.370 202 G CA -0.528 44.617 45.100 0.075 0.000 1.014 202 G HN 0.703 nan 8.290 nan 0.000 0.541 203 F N -0.014 119.877 119.950 -0.098 0.000 2.065 203 F HA -0.143 4.361 4.527 -0.037 0.000 0.298 203 F C 2.393 178.062 175.800 -0.218 0.000 1.112 203 F CA 2.023 59.911 58.000 -0.187 0.000 1.212 203 F CB -0.200 38.519 39.000 -0.469 0.000 0.975 203 F HN 0.233 nan 8.300 nan 0.000 0.476 204 L N 0.699 121.672 121.223 -0.417 0.000 2.021 204 L HA -0.280 4.038 4.340 -0.037 0.000 0.215 204 L C 2.803 179.511 176.870 -0.271 0.000 1.074 204 L CA 2.780 57.393 54.840 -0.378 0.000 0.760 204 L CB -1.340 40.622 42.059 -0.162 0.000 0.889 204 L HN 0.569 nan 8.230 nan 0.000 0.433 205 T N -3.751 110.702 114.554 -0.168 0.000 2.770 205 T HA -0.088 4.240 4.350 -0.037 0.000 0.263 205 T C 1.854 176.474 174.700 -0.134 0.000 1.039 205 T CA 0.898 62.931 62.100 -0.112 0.000 1.142 205 T CB -0.867 67.963 68.868 -0.062 0.000 0.868 205 T HN 0.309 nan 8.240 nan 0.000 0.435 206 A N 1.409 124.135 122.820 -0.156 0.000 2.125 206 A HA -0.021 4.277 4.320 -0.037 0.000 0.219 206 A C 2.021 179.461 177.584 -0.240 0.000 1.156 206 A CA 1.733 53.652 52.037 -0.196 0.000 0.671 206 A CB -0.938 17.970 19.000 -0.153 0.000 0.794 206 A HN 0.643 nan 8.150 nan 0.000 0.459 207 D N 0.309 120.587 120.400 -0.204 0.000 2.120 207 D HA -0.144 4.474 4.640 -0.037 0.000 0.202 207 D C 2.069 178.391 176.300 0.037 0.000 0.972 207 D CA 1.561 55.515 54.000 -0.077 0.000 0.837 207 D CB -0.124 40.349 40.800 -0.545 0.000 0.989 207 D HN 0.591 nan 8.370 nan 0.000 0.469 208 K N 0.473 120.847 120.400 -0.044 0.000 2.155 208 K HA -0.049 4.249 4.320 -0.037 0.000 0.203 208 K C 2.039 178.640 176.600 0.002 0.000 1.052 208 K CA 0.615 56.901 56.287 -0.003 0.000 0.948 208 K CB -0.339 32.145 32.500 -0.027 0.000 0.728 208 K HN 0.176 nan 8.250 nan 0.000 0.448 209 L N 0.655 121.863 121.223 -0.026 0.000 2.552 209 L HA -0.018 4.300 4.340 -0.037 0.000 0.227 209 L C 1.310 178.168 176.870 -0.019 0.000 1.146 209 L CA 1.118 55.934 54.840 -0.041 0.000 0.858 209 L CB -0.602 41.416 42.059 -0.068 0.000 0.969 209 L HN 0.572 nan 8.230 nan 0.000 0.451 210 W N 0.471 121.646 121.300 -0.208 0.000 2.762 210 W HA -0.021 4.617 4.660 -0.036 0.000 0.265 210 W C 1.699 178.172 176.519 -0.077 0.000 1.263 210 W CA 0.220 57.439 57.345 -0.210 0.000 1.411 210 W CB 0.144 29.389 29.460 -0.358 0.000 1.065 210 W HN 0.253 nan 8.180 nan 0.000 0.609 211 Q N 0.345 120.210 119.800 0.109 0.000 2.250 211 Q HA 0.045 4.363 4.340 -0.037 0.000 0.200 211 Q C 2.400 178.368 176.000 -0.053 0.000 0.941 211 Q CA 1.231 57.054 55.803 0.033 0.000 0.872 211 Q CB -0.189 28.620 28.738 0.118 0.000 0.965 211 Q HN 0.142 nan 8.270 nan 0.000 0.480 212 A N 1.086 123.880 122.820 -0.043 0.000 2.119 212 A HA -0.079 4.219 4.320 -0.037 0.000 0.217 212 A C 1.556 179.085 177.584 -0.091 0.000 1.153 212 A CA 0.685 52.689 52.037 -0.055 0.000 0.692 212 A CB -0.057 18.919 19.000 -0.040 0.000 0.799 212 A HN 0.097 nan 8.150 nan 0.000 0.458 213 R N -0.910 119.504 120.500 -0.144 0.000 2.903 213 R HA 0.421 4.739 4.340 -0.037 0.000 0.363 213 R C 0.808 176.939 176.300 -0.282 0.000 1.161 213 R CA 0.536 56.528 56.100 -0.181 0.000 1.109 213 R CB -0.621 29.576 30.300 -0.171 0.000 1.399 213 R HN 0.594 nan 8.270 nan 0.000 0.587 214 G N 0.234 108.885 108.800 -0.249 0.000 2.554 214 G HA2 -0.075 3.863 3.960 -0.037 0.000 0.253 214 G HA3 -0.075 3.863 3.960 -0.037 0.000 0.253 214 G C 0.173 174.813 174.900 -0.435 0.000 1.172 214 G CA -0.313 44.612 45.100 -0.291 0.000 0.950 214 G HN 1.104 nan 8.290 nan 0.000 0.557 215 G N -0.882 107.497 108.800 -0.701 0.000 3.285 215 G HA2 0.464 4.402 3.960 -0.037 0.000 0.685 215 G HA3 0.464 4.402 3.960 -0.037 0.000 0.685 215 G C 0.121 174.980 174.900 -0.069 0.000 0.938 215 G CA 0.967 45.457 45.100 -1.017 0.000 0.778 215 G HN 2.514 nan 8.290 nan 0.000 0.515 216 A N 3.426 126.411 122.820 0.275 0.000 2.269 216 A HA 0.684 4.982 4.320 -0.037 0.000 0.302 216 A C 1.549 179.391 177.584 0.430 0.000 1.266 216 A CA -0.161 52.055 52.037 0.299 0.000 0.894 216 A CB 0.409 19.540 19.000 0.219 0.000 1.147 216 A HN 1.319 nan 8.150 nan 0.000 0.537 217 L N 1.225 122.630 121.223 0.304 0.000 2.351 217 L HA -0.205 4.113 4.340 -0.037 0.000 0.220 217 L C 0.957 177.923 176.870 0.160 0.000 1.127 217 L CA 1.406 56.388 54.840 0.238 0.000 0.786 217 L CB -0.293 41.864 42.059 0.163 0.000 0.914 217 L HN 0.696 nan 8.230 nan 0.000 0.443 218 D N -1.600 118.893 120.400 0.155 0.000 2.367 218 D HA -0.046 4.572 4.640 -0.037 0.000 0.207 218 D C 0.571 176.936 176.300 0.108 0.000 1.034 218 D CA 0.016 54.078 54.000 0.104 0.000 0.861 218 D CB 0.075 40.927 40.800 0.086 0.000 0.943 218 D HN 0.114 nan 8.370 nan 0.000 0.515 219 D N 1.319 121.829 120.400 0.183 0.000 2.520 219 D HA -0.069 4.549 4.640 -0.037 0.000 0.243 219 D C -1.193 175.155 176.300 0.079 0.000 1.160 219 D CA -1.304 52.815 54.000 0.199 0.000 0.877 219 D CB 1.218 42.282 40.800 0.440 0.000 1.150 219 D HN 0.043 nan 8.370 nan 0.000 0.494 220 P HA -0.193 nan 4.420 nan 0.000 0.218 220 P C 0.966 178.250 177.300 -0.026 0.000 1.146 220 P CA 1.071 64.179 63.100 0.014 0.000 0.813 220 P CB 0.329 32.049 31.700 0.033 0.000 0.778 221 R N -0.356 120.141 120.500 -0.006 0.000 2.115 221 R HA -0.006 4.312 4.340 -0.037 0.000 0.230 221 R C 2.687 178.856 176.300 -0.220 0.000 1.111 221 R CA 1.026 57.106 56.100 -0.034 0.000 0.976 221 R CB -0.874 29.456 30.300 0.051 0.000 0.870 221 R HN 0.172 nan 8.270 nan 0.000 0.445 222 R N -0.104 120.150 120.500 -0.410 0.000 2.093 222 R HA -0.014 4.304 4.340 -0.037 0.000 0.224 222 R C 1.423 177.412 176.300 -0.519 0.000 1.101 222 R CA 0.823 56.353 56.100 -0.949 0.000 0.979 222 R CB -0.048 29.798 30.300 -0.757 0.000 0.877 222 R HN 0.065 nan 8.270 nan 0.000 0.441 223 L N 0.314 121.379 121.223 -0.262 0.000 1.994 223 L HA -0.165 4.153 4.340 -0.037 0.000 0.208 223 L C 2.607 179.367 176.870 -0.182 0.000 1.071 223 L CA 2.257 56.993 54.840 -0.174 0.000 0.745 223 L CB -1.203 40.803 42.059 -0.087 0.000 0.892 223 L HN 0.211 nan 8.230 nan 0.000 0.431 224 T N -1.144 113.325 114.554 -0.142 0.000 2.737 224 T HA -0.230 4.098 4.350 -0.037 0.000 0.269 224 T C 1.866 176.484 174.700 -0.136 0.000 1.040 224 T CA 1.566 63.605 62.100 -0.103 0.000 1.142 224 T CB -0.131 68.704 68.868 -0.054 0.000 0.861 224 T HN 0.367 nan 8.240 nan 0.000 0.456 225 A N 0.811 123.511 122.820 -0.200 0.000 1.898 225 A HA 0.362 4.660 4.320 -0.037 0.000 0.216 225 A C 2.760 180.075 177.584 -0.448 0.000 1.181 225 A CA 1.765 53.687 52.037 -0.191 0.000 0.620 225 A CB -1.272 17.639 19.000 -0.148 0.000 0.819 225 A HN 0.699 nan 8.150 nan 0.000 0.442 226 A N -0.130 122.317 122.820 -0.621 0.000 1.972 226 A HA 0.160 4.458 4.320 -0.037 0.000 0.219 226 A C 2.416 179.770 177.584 -0.382 0.000 1.169 226 A CA 1.972 53.517 52.037 -0.821 0.000 0.635 226 A CB -0.798 17.926 19.000 -0.460 0.000 0.810 226 A HN 0.969 nan 8.150 nan 0.000 0.446 227 A N -0.585 122.097 122.820 -0.229 0.000 1.897 227 A HA 0.061 4.359 4.320 -0.037 0.000 0.215 227 A C 2.195 179.723 177.584 -0.092 0.000 1.181 227 A CA 1.574 53.540 52.037 -0.119 0.000 0.620 227 A CB -0.849 18.105 19.000 -0.077 0.000 0.821 227 A HN 0.364 nan 8.150 nan 0.000 0.443 228 V N -1.201 118.659 119.914 -0.090 0.000 2.343 228 V HA -0.284 3.814 4.120 -0.037 0.000 0.247 228 V C 2.396 178.481 176.094 -0.016 0.000 1.051 228 V CA 2.144 64.428 62.300 -0.026 0.000 1.036 228 V CB -1.066 30.763 31.823 0.009 0.000 0.654 228 V HN 0.712 nan 8.190 nan 0.000 0.451 229 Y N 1.471 121.615 120.300 -0.260 0.000 2.274 229 Y HA -0.187 4.341 4.550 -0.037 0.000 0.290 229 Y C 2.316 178.089 175.900 -0.213 0.000 1.145 229 Y CA 1.044 58.977 58.100 -0.277 0.000 1.203 229 Y CB -0.608 37.490 38.460 -0.603 0.000 0.984 229 Y HN 0.156 nan 8.280 nan 0.000 0.533 230 A N 0.174 122.876 122.820 -0.197 0.000 1.877 230 A HA -0.131 4.167 4.320 -0.037 0.000 0.216 230 A C 2.227 179.743 177.584 -0.114 0.000 1.186 230 A CA 1.672 53.631 52.037 -0.131 0.000 0.620 230 A CB -0.949 18.047 19.000 -0.006 0.000 0.822 230 A HN 0.438 nan 8.150 nan 0.000 0.443 231 L N -0.245 120.933 121.223 -0.076 0.000 2.027 231 L HA -0.191 4.127 4.340 -0.037 0.000 0.206 231 L C 2.746 179.582 176.870 -0.056 0.000 1.074 231 L CA 1.945 56.759 54.840 -0.044 0.000 0.745 231 L CB -1.658 40.397 42.059 -0.007 0.000 0.898 231 L HN 0.558 nan 8.230 nan 0.000 0.433 232 Q N -0.770 118.992 119.800 -0.065 0.000 2.077 232 Q HA -0.258 4.060 4.340 -0.037 0.000 0.206 232 Q C 2.162 178.085 176.000 -0.129 0.000 0.989 232 Q CA 1.239 57.015 55.803 -0.046 0.000 0.853 232 Q CB -0.224 28.518 28.738 0.007 0.000 0.907 232 Q HN 0.256 nan 8.270 nan 0.000 0.418 233 L N 0.394 121.433 121.223 -0.306 0.000 2.131 233 L HA -0.114 4.204 4.340 -0.037 0.000 0.210 233 L C 2.229 179.014 176.870 -0.141 0.000 1.092 233 L CA 1.722 56.338 54.840 -0.375 0.000 0.759 233 L CB -1.089 40.454 42.059 -0.860 0.000 0.903 233 L HN 0.169 nan 8.230 nan 0.000 0.435 234 A N -0.930 121.855 122.820 -0.058 0.000 1.933 234 A HA -0.094 4.204 4.320 -0.037 0.000 0.218 234 A C 2.357 179.959 177.584 0.029 0.000 1.175 234 A CA 1.660 53.730 52.037 0.055 0.000 0.628 234 A CB -1.113 17.916 19.000 0.048 0.000 0.814 234 A HN 0.447 nan 8.150 nan 0.000 0.444 235 G N -2.040 106.752 108.800 -0.013 0.000 2.426 235 G HA2 -0.016 3.922 3.960 -0.037 0.000 0.214 235 G HA3 -0.016 3.922 3.960 -0.037 0.000 0.214 235 G C 1.561 176.440 174.900 -0.036 0.000 1.156 235 G CA 1.381 46.467 45.100 -0.023 0.000 0.802 235 G HN 0.395 nan 8.290 nan 0.000 0.534 236 T N 0.462 114.992 114.554 -0.039 0.000 2.777 236 T HA -0.065 4.263 4.350 -0.037 0.000 0.266 236 T C 2.517 177.192 174.700 -0.041 0.000 1.040 236 T CA 1.311 63.389 62.100 -0.037 0.000 1.141 236 T CB -0.031 68.806 68.868 -0.051 0.000 0.868 236 T HN 0.149 nan 8.240 nan 0.000 0.444 237 Q N -0.195 119.577 119.800 -0.047 0.000 2.259 237 Q HA 0.324 4.642 4.340 -0.037 0.000 0.201 237 Q C 2.041 178.009 176.000 -0.053 0.000 0.938 237 Q CA 0.919 56.706 55.803 -0.026 0.000 0.872 237 Q CB 0.015 28.763 28.738 0.017 0.000 0.971 237 Q HN 0.513 nan 8.270 nan 0.000 0.494 238 A N -0.761 121.997 122.820 -0.104 0.000 2.324 238 A HA 0.481 4.779 4.320 -0.037 0.000 0.220 238 A C 1.291 178.646 177.584 -0.381 0.000 1.209 238 A CA 0.718 52.600 52.037 -0.259 0.000 0.918 238 A CB 0.407 19.193 19.000 -0.357 0.000 0.959 238 A HN 0.325 nan 8.150 nan 0.000 0.507 239 G N -0.071 108.587 108.800 -0.237 0.000 2.143 239 G HA2 -0.227 3.711 3.960 -0.037 0.000 0.248 239 G HA3 -0.227 3.711 3.960 -0.037 0.000 0.248 239 G C -0.045 174.730 174.900 -0.209 0.000 0.991 239 G CA 0.258 45.248 45.100 -0.184 0.000 0.689 239 G HN 0.655 nan 8.290 nan 0.000 0.522 240 H N 0.283 119.267 119.070 -0.144 0.000 2.652 240 H HA 0.405 4.939 4.556 -0.037 0.000 0.349 240 H C 1.347 176.534 175.328 -0.235 0.000 1.099 240 H CA 0.614 56.509 56.048 -0.255 0.000 1.417 240 H CB 1.540 31.120 29.762 -0.304 0.000 1.457 240 H HN 0.140 nan 8.280 nan 0.000 0.568 241 S N 2.833 118.435 115.700 -0.163 0.000 2.501 241 S HA 0.083 4.531 4.470 -0.037 0.000 0.220 241 S C 0.175 174.665 174.600 -0.184 0.000 0.997 241 S CA 0.247 58.411 58.200 -0.060 0.000 0.919 241 S CB 0.120 63.380 63.200 0.101 0.000 0.778 241 S HN 0.581 nan 8.310 nan 0.000 0.523 242 F N -1.201 118.508 119.950 -0.402 0.000 2.741 242 F HA 0.719 5.224 4.527 -0.038 0.000 0.313 242 F C -1.923 173.628 175.800 -0.415 0.000 1.153 242 F CA -1.543 56.047 58.000 -0.684 0.000 0.931 242 F CB 0.982 39.077 39.000 -1.508 0.000 1.335 242 F HN -0.282 nan 8.300 nan 0.000 0.460 243 L N 1.803 123.028 121.223 0.004 0.000 2.408 243 L HA 0.558 4.876 4.340 -0.037 0.000 0.268 243 L C -2.742 174.176 176.870 0.081 0.000 0.986 243 L CA -2.158 52.650 54.840 -0.052 0.000 0.820 243 L CB 2.894 44.887 42.059 -0.111 0.000 1.303 243 L HN 0.371 nan 8.230 nan 0.000 0.411 244 P HA 0.096 nan 4.420 nan 0.000 0.268 244 P C 0.304 177.603 177.300 -0.002 0.000 1.205 244 P CA -0.189 62.934 63.100 0.038 0.000 0.771 244 P CB 0.693 32.406 31.700 0.022 0.000 0.858 245 R N 2.107 122.603 120.500 -0.006 0.000 2.140 245 R HA -0.236 4.082 4.340 -0.037 0.000 0.250 245 R C 1.862 178.153 176.300 -0.016 0.000 1.150 245 R CA 2.460 58.554 56.100 -0.010 0.000 0.966 245 R CB -0.693 29.601 30.300 -0.010 0.000 0.869 245 R HN 0.393 nan 8.270 nan 0.000 0.445 246 S N 0.028 115.717 115.700 -0.019 0.000 2.354 246 S HA -0.123 4.325 4.470 -0.037 0.000 0.219 246 S C 1.773 176.353 174.600 -0.033 0.000 1.035 246 S CA 1.378 59.563 58.200 -0.024 0.000 1.037 246 S CB -0.198 62.987 63.200 -0.025 0.000 0.956 246 S HN 0.369 nan 8.310 nan 0.000 0.428 247 R N 1.492 121.965 120.500 -0.044 0.000 2.170 247 R HA -0.023 4.295 4.340 -0.037 0.000 0.242 247 R C 2.196 178.464 176.300 -0.052 0.000 1.145 247 R CA 1.246 57.309 56.100 -0.062 0.000 0.984 247 R CB -1.330 28.910 30.300 -0.099 0.000 0.869 247 R HN 0.483 nan 8.270 nan 0.000 0.455 248 A N 1.192 123.988 122.820 -0.040 0.000 1.854 248 A HA -0.125 4.173 4.320 -0.037 0.000 0.214 248 A C 2.082 179.653 177.584 -0.021 0.000 1.192 248 A CA 1.097 53.118 52.037 -0.027 0.000 0.611 248 A CB -0.354 18.634 19.000 -0.021 0.000 0.832 248 A HN 0.316 nan 8.150 nan 0.000 0.442 249 E N -0.412 119.775 120.200 -0.022 0.000 2.118 249 E HA -0.223 4.105 4.350 -0.037 0.000 0.195 249 E C 2.067 178.655 176.600 -0.021 0.000 0.992 249 E CA 1.520 57.908 56.400 -0.020 0.000 0.804 249 E CB -0.101 29.589 29.700 -0.018 0.000 0.741 249 E HN 0.580 nan 8.360 nan 0.000 0.458 250 K N -0.222 120.161 120.400 -0.029 0.000 2.057 250 K HA -0.086 4.211 4.320 -0.037 0.000 0.206 250 K C 2.128 178.703 176.600 -0.042 0.000 1.050 250 K CA 1.138 57.402 56.287 -0.038 0.000 0.935 250 K CB -0.154 32.315 32.500 -0.052 0.000 0.715 250 K HN 0.166 nan 8.250 nan 0.000 0.439 251 G N 0.022 108.800 108.800 -0.036 0.000 2.432 251 G HA2 -0.178 3.760 3.960 -0.037 0.000 0.219 251 G HA3 -0.178 3.760 3.960 -0.037 0.000 0.219 251 G C 1.403 176.310 174.900 0.012 0.000 1.135 251 G CA 0.703 45.784 45.100 -0.030 0.000 0.767 251 G HN 0.148 nan 8.290 nan 0.000 0.550 252 V N 0.600 120.523 119.914 0.016 0.000 2.358 252 V HA -0.148 3.950 4.120 -0.037 0.000 0.246 252 V C 2.978 179.087 176.094 0.024 0.000 1.047 252 V CA 1.339 63.652 62.300 0.022 0.000 1.035 252 V CB -0.312 31.502 31.823 -0.015 0.000 0.658 252 V HN 0.245 nan 8.190 nan 0.000 0.452 253 V N -0.038 119.882 119.914 0.009 0.000 2.490 253 V HA -0.281 3.817 4.120 -0.037 0.000 0.250 253 V C 2.323 178.438 176.094 0.035 0.000 1.061 253 V CA 2.374 64.685 62.300 0.019 0.000 1.064 253 V CB -0.915 30.913 31.823 0.008 0.000 0.670 253 V HN 0.727 nan 8.190 nan 0.000 0.461 254 H N -1.489 117.500 119.070 -0.135 0.000 2.448 254 H HA -0.060 4.474 4.556 -0.037 0.000 0.292 254 H C 1.563 176.791 175.328 -0.168 0.000 1.035 254 H CA 1.123 57.037 56.048 -0.223 0.000 1.349 254 H CB 0.296 29.802 29.762 -0.428 0.000 1.425 254 H HN 0.457 nan 8.280 nan 0.000 0.539 255 Y N 0.712 120.948 120.300 -0.107 0.000 2.493 255 Y HA 0.195 4.723 4.550 -0.036 0.000 0.275 255 Y C 0.745 176.681 175.900 0.059 0.000 1.183 255 Y CA 0.032 58.083 58.100 -0.083 0.000 1.258 255 Y CB 0.518 38.958 38.460 -0.034 0.000 1.108 255 Y HN 0.117 nan 8.280 nan 0.000 0.521 256 T N -1.863 112.778 114.554 0.145 0.000 2.420 256 T HA 0.352 4.680 4.350 -0.037 0.000 0.183 256 T C 0.337 175.087 174.700 0.083 0.000 0.729 256 T CA -0.509 61.670 62.100 0.131 0.000 1.365 256 T CB 1.603 70.522 68.868 0.085 0.000 2.215 256 T HN -0.037 nan 8.240 nan 0.000 0.423 257 R N 0.475 121.013 120.500 0.063 0.000 2.374 257 R HA 0.151 4.469 4.340 -0.037 0.000 0.064 257 R C 0.313 176.639 176.300 0.043 0.000 0.519 257 R CA 0.286 56.418 56.100 0.052 0.000 0.886 257 R CB -0.358 29.978 30.300 0.060 0.000 0.970 257 R HN 0.431 nan 8.270 nan 0.000 0.542 258 V N -0.369 119.567 119.914 0.038 0.000 3.930 258 V HA 0.318 4.416 4.120 -0.037 0.000 0.279 258 V C 0.817 176.925 176.094 0.023 0.000 1.009 258 V CA 0.351 62.670 62.300 0.031 0.000 1.018 258 V CB 0.249 32.086 31.823 0.024 0.000 1.220 258 V HN 0.276 nan 8.190 nan 0.000 0.448 259 T N -1.797 112.768 114.554 0.020 0.000 2.780 259 T HA 0.436 4.764 4.350 -0.037 0.000 0.294 259 T C -2.454 172.251 174.700 0.008 0.000 0.949 259 T CA -1.724 60.384 62.100 0.015 0.000 1.074 259 T CB 0.730 69.607 68.868 0.015 0.000 0.910 259 T HN 0.704 nan 8.240 nan 0.000 0.501 260 P HA 0.248 nan 4.420 nan 0.000 0.245 260 P C 0.857 178.157 177.300 -0.000 0.000 1.670 260 P CA 0.425 63.525 63.100 -0.000 0.000 1.146 260 P CB -0.403 31.295 31.700 -0.003 0.000 1.954 261 G N 0.874 109.675 108.800 0.001 0.000 4.242 261 G HA2 -0.102 3.836 3.960 -0.037 0.000 0.159 261 G HA3 -0.102 3.836 3.960 -0.037 0.000 0.159 261 G C 1.012 175.913 174.900 0.002 0.000 0.921 261 G CA -0.010 45.091 45.100 0.001 0.000 0.910 261 G HN 0.269 nan 8.290 nan 0.000 0.419 262 Q N 0.370 120.172 119.800 0.004 0.000 2.212 262 Q HA 0.272 4.590 4.340 -0.037 0.000 0.199 262 Q C 2.858 178.855 176.000 -0.004 0.000 0.950 262 Q CA 1.084 56.889 55.803 0.004 0.000 0.863 262 Q CB 0.060 28.804 28.738 0.009 0.000 0.944 262 Q HN 0.456 nan 8.270 nan 0.000 0.465 263 A N 1.591 124.407 122.820 -0.006 0.000 1.908 263 A HA -0.254 4.044 4.320 -0.037 0.000 0.218 263 A C 2.012 179.588 177.584 -0.015 0.000 1.181 263 A CA 1.699 53.728 52.037 -0.014 0.000 0.627 263 A CB -0.567 18.426 19.000 -0.012 0.000 0.818 263 A HN 0.279 nan 8.150 nan 0.000 0.445 264 R N -0.792 119.703 120.500 -0.010 0.000 2.105 264 R HA -0.152 4.166 4.340 -0.037 0.000 0.239 264 R C 1.959 178.254 176.300 -0.008 0.000 1.135 264 R CA 1.816 57.911 56.100 -0.009 0.000 0.967 264 R CB -0.408 29.889 30.300 -0.006 0.000 0.861 264 R HN 0.425 nan 8.270 nan 0.000 0.442 265 L N 0.538 121.757 121.223 -0.007 0.000 2.156 265 L HA 0.053 4.371 4.340 -0.037 0.000 0.208 265 L C 2.218 179.081 176.870 -0.012 0.000 1.095 265 L CA 1.899 56.736 54.840 -0.005 0.000 0.770 265 L CB -0.526 41.533 42.059 -0.000 0.000 0.914 265 L HN 0.269 nan 8.230 nan 0.000 0.439 266 A N -1.009 121.799 122.820 -0.020 0.000 1.858 266 A HA -0.138 4.160 4.320 -0.037 0.000 0.216 266 A C 2.238 179.802 177.584 -0.033 0.000 1.190 266 A CA 2.080 54.095 52.037 -0.037 0.000 0.617 266 A CB -1.135 17.834 19.000 -0.052 0.000 0.827 266 A HN 0.251 nan 8.150 nan 0.000 0.443 267 V N 0.149 120.047 119.914 -0.026 0.000 2.295 267 V HA -0.285 3.813 4.120 -0.037 0.000 0.246 267 V C 2.468 178.556 176.094 -0.009 0.000 1.049 267 V CA 2.365 64.654 62.300 -0.018 0.000 1.024 267 V CB -0.931 30.884 31.823 -0.014 0.000 0.648 267 V HN 0.627 nan 8.190 nan 0.000 0.447 268 E N -0.163 120.033 120.200 -0.007 0.000 2.058 268 E HA -0.211 4.117 4.350 -0.037 0.000 0.194 268 E C 2.309 178.908 176.600 -0.001 0.000 0.997 268 E CA 1.924 58.322 56.400 -0.002 0.000 0.801 268 E CB -0.288 29.411 29.700 -0.002 0.000 0.746 268 E HN 0.609 nan 8.360 nan 0.000 0.450 269 T N 0.843 115.395 114.554 -0.003 0.000 2.708 269 T HA -0.181 4.147 4.350 -0.037 0.000 0.266 269 T C 1.990 176.690 174.700 0.000 0.000 1.037 269 T CA 1.338 63.437 62.100 -0.001 0.000 1.146 269 T CB -0.277 68.588 68.868 -0.004 0.000 0.865 269 T HN 0.259 nan 8.240 nan 0.000 0.435 270 A N 0.936 123.752 122.820 -0.006 0.000 1.940 270 A HA -0.055 4.243 4.320 -0.037 0.000 0.219 270 A C 2.572 180.162 177.584 0.010 0.000 1.176 270 A CA 1.385 53.422 52.037 -0.001 0.000 0.631 270 A CB -0.995 17.998 19.000 -0.012 0.000 0.814 270 A HN 0.363 nan 8.150 nan 0.000 0.446 271 V N 0.977 120.897 119.914 0.009 0.000 2.237 271 V HA -0.305 3.792 4.120 -0.037 0.000 0.245 271 V C 2.579 178.681 176.094 0.013 0.000 1.046 271 V CA 2.405 64.713 62.300 0.014 0.000 1.007 271 V CB -1.058 30.771 31.823 0.011 0.000 0.638 271 V HN 0.929 nan 8.190 nan 0.000 0.445 272 E N 0.351 120.557 120.200 0.010 0.000 2.268 272 E HA -0.147 4.180 4.350 -0.037 0.000 0.195 272 E C 1.988 178.595 176.600 0.013 0.000 0.995 272 E CA 1.137 57.543 56.400 0.010 0.000 0.836 272 E CB -0.393 29.312 29.700 0.008 0.000 0.763 272 E HN 0.545 nan 8.360 nan 0.000 0.491 273 L N 0.434 121.666 121.223 0.014 0.000 2.551 273 L HA 0.096 4.414 4.340 -0.037 0.000 0.228 273 L C 1.385 178.268 176.870 0.022 0.000 1.153 273 L CA 0.668 55.519 54.840 0.018 0.000 0.851 273 L CB -0.367 41.703 42.059 0.019 0.000 0.959 273 L HN 0.582 nan 8.230 nan 0.000 0.451 274 G N 0.088 108.901 108.800 0.021 0.000 2.143 274 G HA2 -0.295 3.643 3.960 -0.037 0.000 0.248 274 G HA3 -0.295 3.643 3.960 -0.037 0.000 0.248 274 G C 0.987 175.908 174.900 0.035 0.000 0.991 274 G CA 0.124 45.239 45.100 0.025 0.000 0.689 274 G HN 0.352 nan 8.290 nan 0.000 0.522 275 R N -0.931 119.590 120.500 0.035 0.000 2.297 275 R HA 0.391 4.709 4.340 -0.037 0.000 0.197 275 R C 0.688 177.019 176.300 0.052 0.000 0.943 275 R CA 0.533 56.659 56.100 0.044 0.000 1.038 275 R CB 0.294 30.614 30.300 0.033 0.000 0.957 275 R HN 0.459 nan 8.270 nan 0.000 0.484 276 L N 0.001 121.252 121.223 0.046 0.000 2.505 276 L HA 0.288 4.606 4.340 -0.037 0.000 0.259 276 L C -0.776 176.127 176.870 0.055 0.000 0.952 276 L CA -0.568 54.306 54.840 0.058 0.000 0.840 276 L CB 2.630 44.716 42.059 0.045 0.000 1.358 276 L HN -0.117 nan 8.230 nan 0.000 0.409 277 S N 0.746 116.491 115.700 0.075 0.000 2.638 277 S HA 0.489 4.937 4.470 -0.037 0.000 0.298 277 S C -0.827 173.823 174.600 0.083 0.000 1.111 277 S CA -0.669 57.561 58.200 0.050 0.000 1.027 277 S CB 2.258 65.462 63.200 0.006 0.000 1.064 277 S HN 0.556 nan 8.310 nan 0.000 0.525 278 E N 1.338 121.562 120.200 0.040 0.000 2.191 278 E HA 0.389 4.717 4.350 -0.037 0.000 0.263 278 E C -1.271 175.334 176.600 0.008 0.000 0.881 278 E CA -0.383 56.044 56.400 0.046 0.000 0.757 278 E CB 0.518 30.229 29.700 0.018 0.000 1.147 278 E HN 0.576 nan 8.360 nan 0.000 0.414 294 G N 1.682 110.464 108.800 -0.029 0.000 2.670 294 G HA2 -0.036 3.902 3.960 -0.037 0.000 0.233 294 G HA3 -0.036 3.902 3.960 -0.037 0.000 0.233 294 G C -0.035 174.831 174.900 -0.057 0.000 1.251 294 G CA -0.218 44.857 45.100 -0.042 0.000 0.849 294 G HN 0.301 nan 8.290 nan 0.000 0.588 295 R N 0.266 120.703 120.500 -0.105 0.000 2.229 295 R HA 0.344 4.662 4.340 -0.037 0.000 0.328 295 R C 0.232 176.527 176.300 -0.009 0.000 1.009 295 R CA -0.458 55.525 56.100 -0.195 0.000 0.864 295 R CB 1.243 31.144 30.300 -0.665 0.000 1.085 295 R HN 0.619 nan 8.270 nan 0.000 0.453 296 I N -0.135 120.448 120.570 0.022 0.000 2.460 296 I HA 0.523 4.671 4.170 -0.037 0.000 0.298 296 I C -1.181 175.017 176.117 0.136 0.000 0.989 296 I CA -0.822 60.554 61.300 0.127 0.000 1.173 296 I CB 1.017 39.056 38.000 0.065 0.000 1.338 296 I HN 0.375 nan 8.210 nan 0.000 0.456 297 Y N 4.387 124.712 120.300 0.041 0.000 2.634 297 Y HA 0.584 5.112 4.550 -0.036 0.000 0.340 297 Y C -0.343 175.564 175.900 0.011 0.000 1.058 297 Y CA -1.167 56.961 58.100 0.047 0.000 1.081 297 Y CB 1.451 39.930 38.460 0.032 0.000 1.295 297 Y HN 0.469 nan 8.280 nan 0.000 0.487 298 L N 3.666 124.992 121.223 0.172 0.000 2.367 298 L HA 0.173 4.491 4.340 -0.037 0.000 0.275 298 L C -1.589 175.326 176.870 0.075 0.000 1.129 298 L CA -1.410 53.489 54.840 0.098 0.000 0.839 298 L CB 0.779 42.870 42.059 0.053 0.000 1.133 298 L HN 0.450 nan 8.230 nan 0.000 0.453 299 P HA -0.295 nan 4.420 nan 0.000 0.218 299 P C 1.452 178.790 177.300 0.064 0.000 1.165 299 P CA 1.826 64.974 63.100 0.080 0.000 0.922 299 P CB -0.152 31.609 31.700 0.102 0.000 0.794 300 H N -1.386 117.712 119.070 0.046 0.000 2.456 300 H HA -0.028 4.506 4.556 -0.037 0.000 0.296 300 H C 1.628 176.987 175.328 0.053 0.000 1.079 300 H CA 1.249 57.322 56.048 0.041 0.000 1.322 300 H CB -1.298 28.493 29.762 0.048 0.000 1.388 300 H HN 0.000 nan 8.280 nan 0.000 0.538 301 V N 1.673 121.281 119.914 -0.510 0.000 2.515 301 V HA -0.187 3.911 4.120 -0.037 0.000 0.250 301 V C 3.042 179.098 176.094 -0.063 0.000 1.058 301 V CA 1.224 63.368 62.300 -0.261 0.000 1.064 301 V CB -0.653 31.071 31.823 -0.164 0.000 0.675 301 V HN 0.308 nan 8.190 nan 0.000 0.461 302 L N -0.322 120.811 121.223 -0.150 0.000 2.027 302 L HA -0.154 4.164 4.340 -0.037 0.000 0.206 302 L C 2.887 179.629 176.870 -0.213 0.000 1.074 302 L CA 1.710 56.303 54.840 -0.412 0.000 0.745 302 L CB -0.293 41.442 42.059 -0.541 0.000 0.898 302 L HN 0.259 nan 8.230 nan 0.000 0.433 303 R N -0.525 119.909 120.500 -0.111 0.000 2.081 303 R HA -0.174 4.144 4.340 -0.037 0.000 0.235 303 R C 2.291 178.578 176.300 -0.023 0.000 1.131 303 R CA 1.378 57.447 56.100 -0.052 0.000 0.960 303 R CB -0.427 29.873 30.300 -0.000 0.000 0.856 303 R HN 0.436 nan 8.270 nan 0.000 0.436 304 A N 1.154 123.976 122.820 0.002 0.000 1.865 304 A HA -0.249 4.049 4.320 -0.037 0.000 0.217 304 A C 2.051 179.647 177.584 0.021 0.000 1.191 304 A CA 1.681 53.738 52.037 0.033 0.000 0.623 304 A CB -0.550 18.486 19.000 0.060 0.000 0.826 304 A HN 0.440 nan 8.150 nan 0.000 0.444 305 E N -0.237 119.972 120.200 0.015 0.000 2.110 305 E HA -0.226 4.102 4.350 -0.037 0.000 0.193 305 E C 1.936 178.536 176.600 0.001 0.000 0.988 305 E CA 1.484 57.905 56.400 0.034 0.000 0.804 305 E CB -0.085 29.668 29.700 0.089 0.000 0.745 305 E HN 0.626 nan 8.360 nan 0.000 0.458 306 K N 0.420 120.796 120.400 -0.040 0.000 2.062 306 K HA -0.096 4.201 4.320 -0.037 0.000 0.205 306 K C 2.246 178.831 176.600 -0.025 0.000 1.051 306 K CA 1.082 57.343 56.287 -0.044 0.000 0.941 306 K CB -0.015 32.440 32.500 -0.074 0.000 0.719 306 K HN -0.047 nan 8.250 nan 0.000 0.440 307 K N 1.144 121.533 120.400 -0.018 0.000 2.155 307 K HA -0.055 4.243 4.320 -0.037 0.000 0.203 307 K C 2.026 178.623 176.600 -0.004 0.000 1.052 307 K CA 0.605 56.884 56.287 -0.013 0.000 0.948 307 K CB 0.070 32.566 32.500 -0.008 0.000 0.728 307 K HN 0.132 nan 8.250 nan 0.000 0.448 308 L N 0.687 121.914 121.223 0.007 0.000 1.994 308 L HA -0.160 4.158 4.340 -0.037 0.000 0.208 308 L C 2.398 179.271 176.870 0.006 0.000 1.071 308 L CA 1.661 56.508 54.840 0.012 0.000 0.745 308 L CB -0.592 41.481 42.059 0.024 0.000 0.892 308 L HN 0.242 nan 8.230 nan 0.000 0.431 309 A N -1.039 121.785 122.820 0.006 0.000 1.940 309 A HA -0.270 4.028 4.320 -0.037 0.000 0.219 309 A C 2.488 180.069 177.584 -0.004 0.000 1.176 309 A CA 2.103 54.142 52.037 0.003 0.000 0.631 309 A CB -0.816 18.187 19.000 0.004 0.000 0.814 309 A HN 0.553 nan 8.150 nan 0.000 0.446 310 S N -0.479 115.216 115.700 -0.009 0.000 2.356 310 S HA -0.114 4.334 4.470 -0.037 0.000 0.223 310 S C 1.967 176.560 174.600 -0.011 0.000 1.032 310 S CA 1.482 59.675 58.200 -0.013 0.000 1.005 310 S CB -0.495 62.693 63.200 -0.020 0.000 0.867 310 S HN 0.499 nan 8.310 nan 0.000 0.449 311 L N 0.822 122.039 121.223 -0.010 0.000 2.046 311 L HA -0.086 4.232 4.340 -0.037 0.000 0.208 311 L C 2.465 179.331 176.870 -0.006 0.000 1.077 311 L CA 1.400 56.236 54.840 -0.007 0.000 0.747 311 L CB -0.542 41.514 42.059 -0.004 0.000 0.896 311 L HN 0.380 nan 8.230 nan 0.000 0.432 312 I N -0.689 119.877 120.570 -0.006 0.000 2.226 312 I HA -0.296 3.852 4.170 -0.037 0.000 0.245 312 I C 2.785 178.897 176.117 -0.007 0.000 1.100 312 I CA 1.128 62.424 61.300 -0.008 0.000 1.374 312 I CB -0.282 37.714 38.000 -0.007 0.000 1.057 312 I HN 0.210 nan 8.210 nan 0.000 0.413 313 R N 0.379 120.875 120.500 -0.006 0.000 2.080 313 R HA -0.207 4.111 4.340 -0.037 0.000 0.236 313 R C 2.511 178.809 176.300 -0.004 0.000 1.137 313 R CA 2.429 58.525 56.100 -0.006 0.000 0.943 313 R CB -0.739 29.557 30.300 -0.007 0.000 0.846 313 R HN 0.503 nan 8.270 nan 0.000 0.431 314 T N -0.760 113.791 114.554 -0.004 0.000 2.915 314 T HA -0.068 4.259 4.350 -0.037 0.000 0.269 314 T C 1.935 176.635 174.700 0.000 0.000 1.071 314 T CA 0.897 62.995 62.100 -0.002 0.000 1.132 314 T CB -0.191 68.674 68.868 -0.004 0.000 0.878 314 T HN 0.144 nan 8.240 nan 0.000 0.479 315 L N -0.135 121.087 121.223 -0.001 0.000 2.141 315 L HA 0.156 4.474 4.340 -0.037 0.000 0.209 315 L C 2.618 179.492 176.870 0.006 0.000 1.094 315 L CA 0.985 55.825 54.840 -0.001 0.000 0.763 315 L CB -0.306 41.749 42.059 -0.007 0.000 0.908 315 L HN 0.302 nan 8.230 nan 0.000 0.437 316 L N -1.073 120.152 121.223 0.004 0.000 2.341 316 L HA -0.020 4.298 4.340 -0.037 0.000 0.214 316 L C 2.204 179.093 176.870 0.032 0.000 1.115 316 L CA 0.598 55.446 54.840 0.014 0.000 0.820 316 L CB -0.284 41.773 42.059 -0.003 0.000 0.944 316 L HN 0.181 nan 8.230 nan 0.000 0.452 317 A N -0.948 121.883 122.820 0.019 0.000 2.390 317 A HA 0.156 4.454 4.320 -0.037 0.000 0.232 317 A C 0.922 178.513 177.584 0.010 0.000 1.233 317 A CA 0.246 52.293 52.037 0.017 0.000 0.907 317 A CB -0.135 18.870 19.000 0.008 0.000 0.967 317 A HN 0.311 nan 8.150 nan 0.000 0.512 318 T N -0.490 114.069 114.554 0.009 0.000 2.859 318 T HA 0.628 4.956 4.350 -0.037 0.000 0.281 318 T C -3.061 171.635 174.700 -0.007 0.000 1.005 318 T CA -2.285 59.815 62.100 0.000 0.000 1.025 318 T CB 2.080 70.948 68.868 0.001 0.000 0.977 318 T HN 0.061 nan 8.240 nan 0.000 0.458 319 P HA 0.353 nan 4.420 nan 0.000 0.284 319 P C -2.691 174.594 177.300 -0.024 0.000 1.253 319 P CA -1.895 61.184 63.100 -0.035 0.000 0.800 319 P CB 0.243 31.922 31.700 -0.035 0.000 0.961 320 P HA 0.315 nan 4.420 nan 0.000 0.271 320 P C -0.650 176.656 177.300 0.009 0.000 1.216 320 P CA 0.285 63.376 63.100 -0.015 0.000 0.776 320 P CB 0.644 32.321 31.700 -0.039 0.000 0.881 321 A N 1.778 124.611 122.820 0.022 0.000 2.410 321 A HA 0.603 4.901 4.320 -0.037 0.000 0.300 321 A C -1.752 175.850 177.584 0.029 0.000 1.077 321 A CA -0.369 51.685 52.037 0.028 0.000 0.610 321 A CB 0.566 19.576 19.000 0.017 0.000 1.371 321 A HN 0.496 nan 8.150 nan 0.000 0.510 326 N N 0.800 119.512 118.700 0.020 0.000 2.573 326 N HA 0.530 5.248 4.740 -0.037 0.000 0.262 326 N C -1.810 173.725 175.510 0.042 0.000 1.029 326 N CA -0.539 52.527 53.050 0.027 0.000 0.882 326 N CB 1.895 40.397 38.487 0.025 0.000 1.204 326 N HN 0.195 nan 8.380 nan 0.000 0.519 327 D N 1.786 122.215 120.400 0.047 0.000 2.365 327 D HA 0.245 4.863 4.640 -0.037 0.000 0.235 327 D C -1.244 175.108 176.300 0.087 0.000 1.368 327 D CA -0.436 53.611 54.000 0.078 0.000 1.001 327 D CB 0.816 41.657 40.800 0.069 0.000 1.364 327 D HN 0.294 nan 8.370 nan 0.000 0.577 328 D N 2.953 123.409 120.400 0.094 0.000 2.643 328 D HA 0.032 4.650 4.640 -0.037 0.000 0.244 328 D C -0.256 176.093 176.300 0.081 0.000 1.257 328 D CA -0.355 53.683 54.000 0.065 0.000 0.831 328 D CB 0.120 40.929 40.800 0.015 0.000 1.043 328 D HN 0.463 nan 8.370 nan 0.000 0.488 329 W N 2.241 123.536 121.300 -0.008 0.000 2.381 329 W HA 0.340 4.977 4.660 -0.039 0.000 0.321 329 W C -0.694 175.821 176.519 -0.007 0.000 1.407 329 W CA -0.172 57.170 57.345 -0.006 0.000 1.274 329 W CB 0.365 29.821 29.460 -0.006 0.000 1.310 329 W HN -0.056 nan 8.180 nan 0.000 0.551 330 A N 5.599 128.330 122.820 -0.149 0.000 2.488 330 A HA 0.532 4.830 4.320 -0.037 0.000 0.298 330 A C -1.609 175.892 177.584 -0.139 0.000 1.044 330 A CA -0.676 51.339 52.037 -0.038 0.000 0.693 330 A CB 1.403 20.381 19.000 -0.037 0.000 1.272 330 A HN 0.238 nan 8.150 nan 0.000 0.402 331 V N 3.625 123.534 119.914 -0.010 0.000 2.320 331 V HA 0.327 4.425 4.120 -0.037 0.000 0.265 331 V C -2.165 173.915 176.094 -0.024 0.000 1.048 331 V CA -1.146 61.144 62.300 -0.017 0.000 0.865 331 V CB 0.383 32.256 31.823 0.083 0.000 1.043 331 V HN 0.771 nan 8.190 nan 0.000 0.474 332 P HA 0.274 nan 4.420 nan 0.000 0.272 332 P C 0.626 177.912 177.300 -0.023 0.000 1.223 332 P CA -0.516 62.559 63.100 -0.041 0.000 0.784 332 P CB 1.053 32.718 31.700 -0.060 0.000 0.923 333 K N 2.058 122.449 120.400 -0.015 0.000 2.063 333 K HA -0.180 4.118 4.320 -0.037 0.000 0.208 333 K C 1.701 178.295 176.600 -0.011 0.000 1.048 333 K CA 1.706 57.989 56.287 -0.007 0.000 0.928 333 K CB -0.473 32.025 32.500 -0.005 0.000 0.713 333 K HN 0.502 nan 8.250 nan 0.000 0.442 334 K N -0.337 120.052 120.400 -0.018 0.000 2.218 334 K HA -0.101 4.197 4.320 -0.037 0.000 0.205 334 K C 1.969 178.556 176.600 -0.021 0.000 1.046 334 K CA 1.535 57.811 56.287 -0.020 0.000 0.933 334 K CB -0.374 32.111 32.500 -0.025 0.000 0.728 334 K HN 0.065 nan 8.250 nan 0.000 0.454 335 A N 2.677 125.481 122.820 -0.026 0.000 2.019 335 A HA -0.129 4.169 4.320 -0.037 0.000 0.219 335 A C 1.808 179.389 177.584 -0.006 0.000 1.164 335 A CA 1.007 53.029 52.037 -0.025 0.000 0.644 335 A CB -0.424 18.552 19.000 -0.039 0.000 0.805 335 A HN 0.484 nan 8.150 nan 0.000 0.449 336 R N -0.238 120.262 120.500 0.000 0.000 2.515 336 R HA 0.233 4.551 4.340 -0.037 0.000 0.294 336 R C 0.039 176.338 176.300 -0.001 0.000 1.021 336 R CA -0.253 55.852 56.100 0.008 0.000 1.081 336 R CB -0.424 29.887 30.300 0.019 0.000 1.263 336 R HN 0.287 nan 8.270 nan 0.000 0.557 337 K N 1.080 121.475 120.400 -0.009 0.000 2.383 337 K HA 0.146 4.444 4.320 -0.037 0.000 0.286 337 K C 0.561 177.148 176.600 -0.022 0.000 1.051 337 K CA 1.087 57.366 56.287 -0.013 0.000 0.974 337 K CB 0.366 32.857 32.500 -0.015 0.000 0.968 337 K HN 0.411 nan 8.250 nan 0.000 0.475 338 G N 2.965 111.750 108.800 -0.024 0.000 2.268 338 G HA2 -0.239 3.699 3.960 -0.037 0.000 0.240 338 G HA3 -0.239 3.699 3.960 -0.037 0.000 0.240 338 G C -0.271 174.593 174.900 -0.059 0.000 1.010 338 G CA -0.128 44.946 45.100 -0.043 0.000 0.618 338 G HN 0.452 nan 8.290 nan 0.000 0.516 339 L N 2.008 123.209 121.223 -0.037 0.000 2.456 339 L HA 0.675 4.993 4.340 -0.037 0.000 0.257 339 L C 1.470 178.336 176.870 -0.006 0.000 1.162 339 L CA 0.231 55.051 54.840 -0.033 0.000 0.808 339 L CB 1.255 43.310 42.059 -0.008 0.000 1.136 339 L HN 0.601 nan 8.230 nan 0.000 0.466 340 S N -0.023 115.687 115.700 0.018 0.000 2.686 340 S HA 0.269 4.717 4.470 -0.037 0.000 0.270 340 S C 0.959 175.591 174.600 0.054 0.000 1.194 340 S CA -0.256 57.984 58.200 0.067 0.000 0.990 340 S CB 0.881 64.169 63.200 0.147 0.000 1.029 340 S HN 0.567 nan 8.310 nan 0.000 0.560 341 E N 0.650 120.884 120.200 0.056 0.000 2.038 341 E HA -0.165 4.163 4.350 -0.037 0.000 0.195 341 E C 1.883 178.510 176.600 0.045 0.000 1.000 341 E CA 2.098 58.524 56.400 0.044 0.000 0.803 341 E CB -0.393 29.330 29.700 0.039 0.000 0.750 341 E HN 0.789 nan 8.360 nan 0.000 0.448 342 E N 0.057 120.288 120.200 0.051 0.000 2.058 342 E HA -0.262 4.066 4.350 -0.037 0.000 0.194 342 E C 2.333 178.960 176.600 0.046 0.000 0.997 342 E CA 1.392 57.821 56.400 0.047 0.000 0.801 342 E CB -0.224 29.507 29.700 0.052 0.000 0.746 342 E HN 0.399 nan 8.360 nan 0.000 0.450 343 Q N 0.378 120.211 119.800 0.054 0.000 2.061 343 Q HA -0.179 4.139 4.340 -0.037 0.000 0.204 343 Q C 2.298 178.321 176.000 0.038 0.000 0.984 343 Q CA 1.465 57.293 55.803 0.042 0.000 0.846 343 Q CB -0.262 28.494 28.738 0.030 0.000 0.902 343 Q HN 0.267 nan 8.270 nan 0.000 0.421 344 A N 1.220 124.064 122.820 0.039 0.000 1.972 344 A HA -0.201 4.097 4.320 -0.037 0.000 0.219 344 A C 2.271 179.889 177.584 0.057 0.000 1.169 344 A CA 1.647 53.711 52.037 0.046 0.000 0.635 344 A CB -0.697 18.327 19.000 0.039 0.000 0.810 344 A HN 0.481 nan 8.150 nan 0.000 0.446 345 S N -0.133 115.596 115.700 0.048 0.000 2.420 345 S HA -0.156 4.292 4.470 -0.037 0.000 0.237 345 S C 1.698 176.326 174.600 0.047 0.000 1.023 345 S CA 1.474 59.701 58.200 0.046 0.000 0.991 345 S CB -1.017 62.204 63.200 0.034 0.000 0.792 345 S HN 0.270 nan 8.310 nan 0.000 0.488 346 V N 1.550 121.490 119.914 0.043 0.000 2.332 346 V HA -0.144 3.954 4.120 -0.037 0.000 0.248 346 V C 2.546 178.677 176.094 0.062 0.000 1.055 346 V CA 1.654 63.974 62.300 0.033 0.000 1.038 346 V CB -0.911 30.930 31.823 0.030 0.000 0.651 346 V HN 0.384 nan 8.190 nan 0.000 0.450 347 L N 0.147 121.444 121.223 0.123 0.000 2.079 347 L HA -0.193 4.125 4.340 -0.037 0.000 0.210 347 L C 2.174 179.210 176.870 0.278 0.000 1.081 347 L CA 1.924 56.915 54.840 0.253 0.000 0.752 347 L CB -1.105 41.086 42.059 0.220 0.000 0.896 347 L HN 0.398 nan 8.230 nan 0.000 0.433 348 D N -1.559 118.936 120.400 0.157 0.000 2.149 348 D HA -0.175 4.443 4.640 -0.037 0.000 0.201 348 D C 2.140 178.468 176.300 0.046 0.000 0.972 348 D CA 0.659 54.735 54.000 0.127 0.000 0.835 348 D CB 0.054 40.908 40.800 0.091 0.000 0.966 348 D HN 0.275 nan 8.370 nan 0.000 0.476 349 Q N 0.363 120.177 119.800 0.022 0.000 2.170 349 Q HA -0.060 4.258 4.340 -0.037 0.000 0.203 349 Q C 1.867 177.828 176.000 -0.064 0.000 0.976 349 Q CA 0.577 56.392 55.803 0.020 0.000 0.858 349 Q CB -0.182 28.551 28.738 -0.009 0.000 0.907 349 Q HN 0.116 nan 8.270 nan 0.000 0.433 350 L N 0.009 121.073 121.223 -0.266 0.000 2.456 350 L HA 0.100 4.418 4.340 -0.037 0.000 0.224 350 L C 0.325 176.670 176.870 -0.876 0.000 1.148 350 L CA 0.898 55.371 54.840 -0.612 0.000 0.825 350 L CB -1.663 39.817 42.059 -0.965 0.000 0.937 350 L HN 0.145 nan 8.230 nan 0.000 0.450 351 A N -0.974 121.460 122.820 -0.644 0.000 2.302 351 A HA 0.510 4.808 4.320 -0.037 0.000 0.295 351 A C 1.324 178.750 177.584 -0.263 0.000 1.235 351 A CA 0.406 52.205 52.037 -0.397 0.000 0.876 351 A CB 0.168 19.160 19.000 -0.014 0.000 1.133 351 A HN 0.545 nan 8.150 nan 0.000 0.533 352 G N 1.807 110.447 108.800 -0.267 0.000 2.175 352 G HA2 -0.156 3.782 3.960 -0.037 0.000 0.244 352 G HA3 -0.156 3.782 3.960 -0.037 0.000 0.244 352 G C 0.020 174.562 174.900 -0.596 0.000 0.982 352 G CA 0.391 45.265 45.100 -0.377 0.000 0.641 352 G HN 1.059 nan 8.290 nan 0.000 0.527 353 H N -1.129 117.846 119.070 -0.158 0.000 2.759 353 H HA 0.439 4.973 4.556 -0.037 0.000 0.354 353 H C 0.997 176.229 175.328 -0.160 0.000 1.074 353 H CA -0.674 55.292 56.048 -0.137 0.000 1.226 353 H CB 1.406 31.089 29.762 -0.132 0.000 1.648 353 H HN 0.174 nan 8.280 nan 0.000 0.529 354 R N 1.230 121.741 120.500 0.020 0.000 2.173 354 R HA 0.225 4.543 4.340 -0.037 0.000 0.208 354 R C 0.272 176.549 176.300 -0.038 0.000 1.035 354 R CA 0.355 56.436 56.100 -0.030 0.000 1.004 354 R CB 0.855 31.146 30.300 -0.015 0.000 0.917 354 R HN 0.261 nan 8.270 nan 0.000 0.462 355 L N 1.730 122.938 121.223 -0.026 0.000 2.343 355 L HA 0.434 4.752 4.340 -0.037 0.000 0.278 355 L C -1.449 175.374 176.870 -0.079 0.000 0.996 355 L CA -0.680 54.130 54.840 -0.049 0.000 0.831 355 L CB 1.815 43.850 42.059 -0.040 0.000 1.232 355 L HN -0.190 nan 8.230 nan 0.000 0.413 356 V N 5.133 124.997 119.914 -0.084 0.000 2.656 356 V HA 0.489 4.587 4.120 -0.037 0.000 0.307 356 V C -0.295 175.755 176.094 -0.074 0.000 1.051 356 V CA -0.634 61.607 62.300 -0.099 0.000 0.893 356 V CB 2.393 34.154 31.823 -0.104 0.000 0.999 356 V HN 0.410 nan 8.190 nan 0.000 0.426 357 V N 5.344 125.215 119.914 -0.071 0.000 2.483 357 V HA 0.515 4.613 4.120 -0.037 0.000 0.295 357 V C -0.345 175.725 176.094 -0.040 0.000 1.035 357 V CA -0.608 61.662 62.300 -0.050 0.000 0.896 357 V CB 1.921 33.717 31.823 -0.046 0.000 0.986 357 V HN 0.680 nan 8.190 nan 0.000 0.447 358 L N 5.529 126.735 121.223 -0.028 0.000 2.388 358 L HA 0.603 4.921 4.340 -0.037 0.000 0.267 358 L C 0.101 176.966 176.870 -0.009 0.000 0.995 358 L CA -0.003 54.828 54.840 -0.016 0.000 0.864 358 L CB 1.521 43.574 42.059 -0.011 0.000 1.216 358 L HN 0.958 nan 8.230 nan 0.000 0.430 359 T N 0.427 114.978 114.554 -0.005 0.000 2.841 359 T HA 0.978 5.306 4.350 -0.037 0.000 0.276 359 T C 0.033 174.739 174.700 0.011 0.000 1.003 359 T CA -0.495 61.606 62.100 0.001 0.000 0.995 359 T CB 2.310 71.176 68.868 -0.004 0.000 1.260 359 T HN 0.839 nan 8.240 nan 0.000 0.581 360 G N -1.425 107.384 108.800 0.016 0.000 2.312 360 G HA2 0.478 4.416 3.960 -0.037 0.000 0.347 360 G HA3 0.478 4.416 3.960 -0.037 0.000 0.347 360 G C -0.116 174.803 174.900 0.032 0.000 1.564 360 G CA -0.358 44.758 45.100 0.025 0.000 0.981 360 G HN 1.026 nan 8.290 nan 0.000 0.678 361 G N 0.685 109.508 108.800 0.039 0.000 2.744 361 G HA2 0.582 4.520 3.960 -0.037 0.000 0.257 361 G HA3 0.582 4.520 3.960 -0.037 0.000 0.257 361 G C -1.708 173.204 174.900 0.020 0.000 1.244 361 G CA -0.288 44.846 45.100 0.057 0.000 0.916 361 G HN 0.639 nan 8.290 nan 0.000 0.564 362 P HA 0.137 nan 4.420 nan 0.000 0.269 362 P C 0.738 178.009 177.300 -0.047 0.000 1.209 362 P CA 1.210 64.265 63.100 -0.075 0.000 0.776 362 P CB 0.866 32.443 31.700 -0.205 0.000 0.876 363 G N 2.172 110.961 108.800 -0.019 0.000 2.153 363 G HA2 -0.267 3.671 3.960 -0.037 0.000 0.252 363 G HA3 -0.267 3.671 3.960 -0.037 0.000 0.252 363 G C 0.604 175.558 174.900 0.090 0.000 0.994 363 G CA 0.643 45.757 45.100 0.023 0.000 0.698 363 G HN 0.748 nan 8.290 nan 0.000 0.521 364 T N -2.487 112.122 114.554 0.091 0.000 3.122 364 T HA 0.464 4.792 4.350 -0.037 0.000 0.250 364 T C 1.982 176.829 174.700 0.244 0.000 1.067 364 T CA 1.108 63.302 62.100 0.157 0.000 0.966 364 T CB 0.529 69.446 68.868 0.081 0.000 1.002 364 T HN 2.125 nan 8.240 nan 0.000 0.542 365 G N 1.941 110.833 108.800 0.153 0.000 2.182 365 G HA2 -0.284 3.654 3.960 -0.037 0.000 0.248 365 G HA3 -0.284 3.654 3.960 -0.037 0.000 0.248 365 G C 0.682 175.596 174.900 0.024 0.000 1.042 365 G CA 0.418 45.553 45.100 0.058 0.000 0.775 365 G HN 0.554 nan 8.290 nan 0.000 0.501 366 K N 0.187 120.603 120.400 0.026 0.000 1.984 366 K HA -0.015 4.283 4.320 -0.037 0.000 0.209 366 K C 2.661 179.257 176.600 -0.006 0.000 1.046 366 K CA 1.598 57.892 56.287 0.012 0.000 0.934 366 K CB -0.329 32.176 32.500 0.009 0.000 0.717 366 K HN 0.295 nan 8.250 nan 0.000 0.438 367 S N 0.744 116.435 115.700 -0.015 0.000 2.400 367 S HA -0.136 4.312 4.470 -0.037 0.000 0.232 367 S C 2.013 176.594 174.600 -0.031 0.000 1.025 367 S CA 1.659 59.843 58.200 -0.026 0.000 0.993 367 S CB -0.373 62.806 63.200 -0.036 0.000 0.808 367 S HN 0.336 nan 8.310 nan 0.000 0.478 368 T N 1.908 116.440 114.554 -0.037 0.000 2.821 368 T HA -0.068 4.260 4.350 -0.037 0.000 0.267 368 T C 2.002 176.677 174.700 -0.040 0.000 1.046 368 T CA 1.545 63.615 62.100 -0.050 0.000 1.139 368 T CB -0.583 68.239 68.868 -0.078 0.000 0.871 368 T HN 0.444 nan 8.240 nan 0.000 0.454 369 T N 1.470 116.007 114.554 -0.029 0.000 2.849 369 T HA -0.112 4.216 4.350 -0.037 0.000 0.270 369 T C 2.161 176.861 174.700 0.000 0.000 1.066 369 T CA 1.299 63.391 62.100 -0.012 0.000 1.130 369 T CB -0.551 68.318 68.868 0.003 0.000 0.864 369 T HN 0.342 nan 8.240 nan 0.000 0.481 370 T N 1.176 115.726 114.554 -0.005 0.000 2.833 370 T HA -0.081 4.247 4.350 -0.037 0.000 0.269 370 T C 1.952 176.652 174.700 0.001 0.000 1.054 370 T CA 1.140 63.240 62.100 -0.000 0.000 1.135 370 T CB -0.155 68.705 68.868 -0.014 0.000 0.869 370 T HN 0.453 nan 8.240 nan 0.000 0.466 371 K N 0.641 121.034 120.400 -0.011 0.000 2.057 371 K HA -0.030 4.268 4.320 -0.037 0.000 0.207 371 K C 2.434 179.032 176.600 -0.004 0.000 1.049 371 K CA 1.236 57.515 56.287 -0.012 0.000 0.931 371 K CB -0.277 32.209 32.500 -0.023 0.000 0.714 371 K HN 0.276 nan 8.250 nan 0.000 0.440 372 A N 0.780 123.600 122.820 -0.000 0.000 1.877 372 A HA -0.107 4.191 4.320 -0.037 0.000 0.216 372 A C 2.248 179.852 177.584 0.034 0.000 1.186 372 A CA 1.649 53.691 52.037 0.008 0.000 0.620 372 A CB -0.753 18.253 19.000 0.009 0.000 0.822 372 A HN 0.169 nan 8.150 nan 0.000 0.443 373 V N -0.062 119.891 119.914 0.065 0.000 2.324 373 V HA -0.300 3.798 4.120 -0.037 0.000 0.250 373 V C 3.014 179.180 176.094 0.119 0.000 1.060 373 V CA 2.132 64.513 62.300 0.135 0.000 1.042 373 V CB -1.215 30.686 31.823 0.130 0.000 0.650 373 V HN 0.632 nan 8.190 nan 0.000 0.450 374 A N -0.482 122.374 122.820 0.060 0.000 1.929 374 A HA -0.188 4.110 4.320 -0.037 0.000 0.216 374 A C 2.005 179.594 177.584 0.008 0.000 1.176 374 A CA 1.658 53.719 52.037 0.039 0.000 0.628 374 A CB -0.508 18.499 19.000 0.012 0.000 0.816 374 A HN 0.529 nan 8.150 nan 0.000 0.444 375 D N 0.014 120.410 120.400 -0.006 0.000 2.097 375 D HA -0.143 4.475 4.640 -0.037 0.000 0.195 375 D C 1.950 178.210 176.300 -0.067 0.000 0.989 375 D CA 0.961 54.942 54.000 -0.030 0.000 0.827 375 D CB -0.420 40.362 40.800 -0.029 0.000 0.966 375 D HN 0.404 nan 8.370 nan 0.000 0.456 376 L N 0.704 121.878 121.223 -0.083 0.000 1.989 376 L HA -0.237 4.081 4.340 -0.037 0.000 0.211 376 L C 2.374 179.063 176.870 -0.302 0.000 1.071 376 L CA 1.620 56.338 54.840 -0.204 0.000 0.749 376 L CB -0.333 41.593 42.059 -0.221 0.000 0.890 376 L HN -0.021 nan 8.230 nan 0.000 0.431 377 A N -0.321 122.372 122.820 -0.211 0.000 1.892 377 A HA -0.298 4.000 4.320 -0.037 0.000 0.218 377 A C 2.015 179.540 177.584 -0.098 0.000 1.188 377 A CA 2.179 54.128 52.037 -0.146 0.000 0.631 377 A CB -0.673 18.392 19.000 0.110 0.000 0.822 377 A HN 0.617 nan 8.150 nan 0.000 0.447 378 E N -0.019 120.145 120.200 -0.059 0.000 2.110 378 E HA -0.154 4.174 4.350 -0.037 0.000 0.193 378 E C 2.353 178.912 176.600 -0.067 0.000 0.988 378 E CA 1.397 57.773 56.400 -0.040 0.000 0.804 378 E CB -0.234 29.452 29.700 -0.023 0.000 0.745 378 E HN 0.824 nan 8.360 nan 0.000 0.458 379 S N 0.902 116.541 115.700 -0.102 0.000 2.419 379 S HA -0.090 4.358 4.470 -0.037 0.000 0.233 379 S C 1.838 176.365 174.600 -0.122 0.000 1.016 379 S CA 0.692 58.829 58.200 -0.105 0.000 0.974 379 S CB -0.296 62.833 63.200 -0.120 0.000 0.786 379 S HN 0.184 nan 8.310 nan 0.000 0.492 380 L N 1.110 122.234 121.223 -0.166 0.000 2.612 380 L HA 0.334 4.652 4.340 -0.037 0.000 0.230 380 L C 1.754 178.577 176.870 -0.078 0.000 1.140 380 L CA 0.249 54.996 54.840 -0.156 0.000 0.896 380 L CB -0.754 41.149 42.059 -0.259 0.000 1.065 380 L HN 0.578 nan 8.230 nan 0.000 0.447 381 G N 0.651 109.417 108.800 -0.057 0.000 2.153 381 G HA2 -0.280 3.658 3.960 -0.037 0.000 0.252 381 G HA3 -0.280 3.658 3.960 -0.037 0.000 0.252 381 G C 0.151 175.052 174.900 0.001 0.000 0.994 381 G CA -0.058 45.029 45.100 -0.023 0.000 0.698 381 G HN 0.271 nan 8.290 nan 0.000 0.521 382 L N 0.432 121.661 121.223 0.009 0.000 2.350 382 L HA 0.481 4.799 4.340 -0.037 0.000 0.275 382 L C 0.431 177.341 176.870 0.067 0.000 1.099 382 L CA -0.999 53.874 54.840 0.054 0.000 0.808 382 L CB 0.862 42.980 42.059 0.099 0.000 1.149 382 L HN -0.008 nan 8.230 nan 0.000 0.442 383 E N 2.430 122.682 120.200 0.088 0.000 2.290 383 E HA 0.254 4.582 4.350 -0.037 0.000 0.277 383 E C -0.779 175.932 176.600 0.184 0.000 1.035 383 E CA -0.193 56.284 56.400 0.128 0.000 0.873 383 E CB 1.901 31.671 29.700 0.117 0.000 1.029 383 E HN 0.183 nan 8.360 nan 0.000 0.419 384 V N 2.139 122.144 119.914 0.152 0.000 2.417 384 V HA 0.535 4.632 4.120 -0.037 0.000 0.291 384 V C 0.475 176.500 176.094 -0.115 0.000 1.024 384 V CA -0.787 61.547 62.300 0.058 0.000 0.861 384 V CB 1.998 33.836 31.823 0.026 0.000 0.985 384 V HN 0.700 nan 8.190 nan 0.000 0.436 385 G N 4.693 113.223 108.800 -0.450 0.000 2.417 385 G HA2 0.685 4.623 3.960 -0.037 0.000 0.320 385 G HA3 0.685 4.623 3.960 -0.037 0.000 0.320 385 G C -1.310 173.297 174.900 -0.487 0.000 1.204 385 G CA -0.430 44.056 45.100 -1.024 0.000 0.923 385 G HN 0.499 nan 8.290 nan 0.000 0.466 386 L N 2.167 123.183 121.223 -0.345 0.000 2.333 386 L HA 0.692 5.010 4.340 -0.037 0.000 0.280 386 L C 0.313 177.085 176.870 -0.163 0.000 1.004 386 L CA -0.590 54.132 54.840 -0.197 0.000 0.820 386 L CB 1.621 43.606 42.059 -0.124 0.000 1.247 386 L HN 0.815 nan 8.230 nan 0.000 0.416 387 C N 0.942 120.166 119.300 -0.126 0.000 3.318 387 C HA 1.050 5.488 4.460 -0.037 0.000 0.322 387 C C -0.571 174.384 174.990 -0.058 0.000 1.398 387 C CA -0.654 58.311 59.018 -0.089 0.000 1.339 387 C CB 1.292 28.974 27.740 -0.097 0.000 1.668 387 C HN 1.159 nan 8.230 nan 0.000 0.462 388 A N 0.727 123.529 122.820 -0.030 0.000 2.609 388 A HA 0.921 5.219 4.320 -0.037 0.000 0.291 388 A C -2.717 174.880 177.584 0.020 0.000 1.096 388 A CA -1.090 50.941 52.037 -0.010 0.000 0.684 388 A CB 0.661 19.656 19.000 -0.008 0.000 1.282 388 A HN 0.501 nan 8.150 nan 0.000 0.412 389 P HA -0.041 nan 4.420 nan 0.000 0.215 389 P C 0.855 178.214 177.300 0.098 0.000 1.157 389 P CA 2.109 65.256 63.100 0.079 0.000 0.863 389 P CB -0.018 31.726 31.700 0.073 0.000 0.787 390 T N -4.483 110.114 114.554 0.072 0.000 2.934 390 T HA 0.516 4.844 4.350 -0.037 0.000 0.283 390 T C 1.559 176.291 174.700 0.053 0.000 1.005 390 T CA -0.277 61.865 62.100 0.069 0.000 1.041 390 T CB 1.341 70.254 68.868 0.076 0.000 1.042 390 T HN 0.024 nan 8.240 nan 0.000 0.505 391 G N 0.949 109.779 108.800 0.049 0.000 2.459 391 G HA2 -0.169 3.769 3.960 -0.037 0.000 0.217 391 G HA3 -0.169 3.769 3.960 -0.037 0.000 0.217 391 G C 1.440 176.364 174.900 0.041 0.000 1.183 391 G CA 0.439 45.564 45.100 0.042 0.000 0.776 391 G HN 0.758 nan 8.290 nan 0.000 0.552 392 K N 0.580 121.011 120.400 0.052 0.000 2.097 392 K HA 0.008 4.306 4.320 -0.037 0.000 0.206 392 K C 2.946 179.564 176.600 0.030 0.000 1.049 392 K CA 0.982 57.301 56.287 0.053 0.000 0.933 392 K CB -0.237 32.314 32.500 0.085 0.000 0.717 392 K HN 0.286 nan 8.250 nan 0.000 0.442 393 A N 1.530 124.367 122.820 0.029 0.000 1.898 393 A HA -0.093 4.205 4.320 -0.037 0.000 0.216 393 A C 2.386 179.967 177.584 -0.004 0.000 1.181 393 A CA 1.792 53.833 52.037 0.007 0.000 0.620 393 A CB -0.563 18.446 19.000 0.014 0.000 0.819 393 A HN 0.319 nan 8.150 nan 0.000 0.442 394 A N -0.330 122.493 122.820 0.003 0.000 1.940 394 A HA -0.176 4.122 4.320 -0.037 0.000 0.219 394 A C 2.176 179.754 177.584 -0.010 0.000 1.176 394 A CA 2.152 54.183 52.037 -0.009 0.000 0.631 394 A CB -0.436 18.560 19.000 -0.006 0.000 0.814 394 A HN 0.450 nan 8.150 nan 0.000 0.446 395 R N -0.403 120.099 120.500 0.004 0.000 2.073 395 R HA -0.068 4.250 4.340 -0.037 0.000 0.234 395 R C 2.155 178.449 176.300 -0.010 0.000 1.134 395 R CA 1.824 57.929 56.100 0.008 0.000 0.952 395 R CB -0.409 29.905 30.300 0.025 0.000 0.850 395 R HN 0.413 nan 8.270 nan 0.000 0.433 396 R N -0.046 120.439 120.500 -0.025 0.000 2.090 396 R HA 0.029 4.347 4.340 -0.037 0.000 0.228 396 R C 2.031 178.303 176.300 -0.046 0.000 1.110 396 R CA 0.835 56.905 56.100 -0.050 0.000 0.973 396 R CB -0.659 29.591 30.300 -0.083 0.000 0.869 396 R HN 0.204 nan 8.270 nan 0.000 0.440 397 L N 0.008 121.208 121.223 -0.039 0.000 2.042 397 L HA -0.085 4.233 4.340 -0.037 0.000 0.210 397 L C 1.763 178.612 176.870 -0.036 0.000 1.076 397 L CA 2.370 57.186 54.840 -0.039 0.000 0.749 397 L CB -1.342 40.693 42.059 -0.039 0.000 0.893 397 L HN 0.362 nan 8.230 nan 0.000 0.432 398 G N -0.558 108.225 108.800 -0.029 0.000 2.421 398 G HA2 -0.268 3.670 3.960 -0.037 0.000 0.216 398 G HA3 -0.268 3.670 3.960 -0.037 0.000 0.216 398 G C 1.381 176.269 174.900 -0.019 0.000 1.171 398 G CA 0.688 45.775 45.100 -0.021 0.000 0.775 398 G HN 0.510 nan 8.290 nan 0.000 0.543 399 E N 0.018 120.206 120.200 -0.021 0.000 2.023 399 E HA -0.149 4.179 4.350 -0.037 0.000 0.196 399 E C 2.814 179.396 176.600 -0.030 0.000 1.003 399 E CA 1.752 58.138 56.400 -0.023 0.000 0.809 399 E CB -0.345 29.336 29.700 -0.032 0.000 0.755 399 E HN 0.419 nan 8.360 nan 0.000 0.449 400 V N -1.153 118.737 119.914 -0.040 0.000 2.913 400 V HA -0.135 3.963 4.120 -0.037 0.000 0.260 400 V C 1.974 178.047 176.094 -0.034 0.000 1.098 400 V CA 2.121 64.395 62.300 -0.042 0.000 1.121 400 V CB -0.289 31.504 31.823 -0.050 0.000 0.714 400 V HN 0.167 nan 8.190 nan 0.000 0.487 401 T N -0.519 114.017 114.554 -0.030 0.000 3.037 401 T HA 0.347 4.675 4.350 -0.037 0.000 0.252 401 T C 1.467 176.155 174.700 -0.019 0.000 1.073 401 T CA 1.148 63.233 62.100 -0.025 0.000 1.091 401 T CB -0.382 68.470 68.868 -0.027 0.000 0.935 401 T HN 1.358 nan 8.240 nan 0.000 0.488 402 G N 1.882 110.672 108.800 -0.016 0.000 2.153 402 G HA2 -0.233 3.705 3.960 -0.037 0.000 0.252 402 G HA3 -0.233 3.705 3.960 -0.037 0.000 0.252 402 G C 0.135 175.032 174.900 -0.005 0.000 0.994 402 G CA 0.357 45.452 45.100 -0.009 0.000 0.698 402 G HN 0.567 nan 8.290 nan 0.000 0.521 403 R N -1.130 119.365 120.500 -0.009 0.000 2.905 403 R HA 0.626 4.944 4.340 -0.037 0.000 0.260 403 R C -0.452 175.843 176.300 -0.008 0.000 1.086 403 R CA -0.672 55.425 56.100 -0.007 0.000 0.978 403 R CB 0.818 31.110 30.300 -0.014 0.000 1.215 403 R HN 0.091 nan 8.270 nan 0.000 0.480 404 T N 1.165 115.716 114.554 -0.004 0.000 2.814 404 T HA 0.451 4.779 4.350 -0.037 0.000 0.297 404 T C -0.489 174.187 174.700 -0.040 0.000 0.956 404 T CA -0.021 62.074 62.100 -0.008 0.000 1.123 404 T CB 0.950 69.822 68.868 0.007 0.000 0.902 404 T HN 0.593 nan 8.240 nan 0.000 0.528 405 A N 2.908 125.699 122.820 -0.048 0.000 2.515 405 A HA 0.901 5.199 4.320 -0.037 0.000 0.296 405 A C -0.159 177.376 177.584 -0.083 0.000 1.094 405 A CA -0.771 51.223 52.037 -0.072 0.000 0.718 405 A CB 1.691 20.656 19.000 -0.058 0.000 1.307 405 A HN 0.902 nan 8.150 nan 0.000 0.408 406 S N -0.628 115.017 115.700 -0.092 0.000 2.776 406 S HA 0.817 5.265 4.470 -0.037 0.000 0.292 406 S C 0.026 174.599 174.600 -0.044 0.000 1.187 406 S CA 0.066 58.209 58.200 -0.096 0.000 0.834 406 S CB 0.726 63.833 63.200 -0.155 0.000 1.199 406 S HN 1.878 nan 8.310 nan 0.000 0.514 407 T N -0.900 113.650 114.554 -0.007 0.000 2.860 407 T HA 0.360 4.688 4.350 -0.037 0.000 0.299 407 T C 1.394 176.126 174.700 0.053 0.000 1.045 407 T CA -0.299 61.833 62.100 0.053 0.000 1.071 407 T CB 0.370 69.308 68.868 0.116 0.000 0.985 407 T HN 0.638 nan 8.240 nan 0.000 0.537 408 V N 1.526 121.465 119.914 0.041 0.000 2.594 408 V HA -0.172 3.926 4.120 -0.037 0.000 0.253 408 V C 2.625 178.683 176.094 -0.061 0.000 1.069 408 V CA 1.654 63.920 62.300 -0.058 0.000 1.082 408 V CB -1.243 30.501 31.823 -0.132 0.000 0.680 408 V HN 0.907 nan 8.190 nan 0.000 0.469 409 H N -0.004 119.120 119.070 0.091 0.000 2.389 409 H HA -0.005 4.529 4.556 -0.036 0.000 0.299 409 H C 2.542 178.041 175.328 0.284 0.000 1.081 409 H CA 1.354 57.565 56.048 0.272 0.000 1.345 409 H CB 0.131 30.043 29.762 0.249 0.000 1.393 409 H HN 0.349 nan 8.280 nan 0.000 0.520 410 R N 0.416 121.085 120.500 0.283 0.000 2.153 410 R HA -0.040 4.278 4.340 -0.037 0.000 0.218 410 R C 2.414 178.823 176.300 0.181 0.000 1.072 410 R CA 0.261 56.494 56.100 0.221 0.000 0.990 410 R CB -0.135 30.214 30.300 0.081 0.000 0.889 410 R HN 0.195 nan 8.270 nan 0.000 0.452 411 L N 0.885 122.182 121.223 0.123 0.000 2.056 411 L HA -0.106 4.212 4.340 -0.037 0.000 0.207 411 L C 1.848 178.862 176.870 0.240 0.000 1.078 411 L CA 1.341 56.259 54.840 0.130 0.000 0.749 411 L CB -0.021 42.047 42.059 0.015 0.000 0.901 411 L HN 0.136 nan 8.230 nan 0.000 0.433 412 L N -0.004 121.324 121.223 0.175 0.000 2.552 412 L HA 0.152 4.470 4.340 -0.037 0.000 0.227 412 L C 0.874 177.952 176.870 0.346 0.000 1.146 412 L CA 0.410 55.388 54.840 0.230 0.000 0.858 412 L CB -1.002 40.935 42.059 -0.203 0.000 0.969 412 L HN 0.506 nan 8.230 nan 0.000 0.451 413 G N 0.426 109.424 108.800 0.330 0.000 2.540 413 G HA2 -0.333 3.605 3.960 -0.037 0.000 0.260 413 G HA3 -0.333 3.605 3.960 -0.037 0.000 0.260 413 G C -0.435 174.647 174.900 0.303 0.000 0.993 413 G CA -0.429 44.811 45.100 0.234 0.000 1.327 413 G HN 0.289 nan 8.290 nan 0.000 0.485 414 Y N 1.758 122.227 120.300 0.281 0.000 2.442 414 Y HA 0.491 5.022 4.550 -0.032 0.000 0.330 414 Y C 0.970 176.900 175.900 0.050 0.000 1.129 414 Y CA 1.179 59.404 58.100 0.208 0.000 1.365 414 Y CB 0.835 39.452 38.460 0.260 0.000 1.233 414 Y HN 0.702 nan 8.280 nan 0.000 0.529 415 G N 5.484 113.980 108.800 -0.507 0.000 2.866 415 G HA2 0.332 4.270 3.960 -0.037 0.000 0.289 415 G HA3 0.332 4.270 3.960 -0.037 0.000 0.289 415 G C -2.410 172.198 174.900 -0.488 0.000 1.396 415 G CA -1.171 43.730 45.100 -0.331 0.000 0.848 415 G HN 0.376 nan 8.290 nan 0.000 0.515 416 P HA -0.043 nan 4.420 nan 0.000 0.221 416 P C 0.720 177.892 177.300 -0.213 0.000 1.150 416 P CA 0.967 63.950 63.100 -0.194 0.000 0.800 416 P CB 0.402 32.043 31.700 -0.099 0.000 0.787 417 Q N -0.125 119.551 119.800 -0.207 0.000 2.403 417 Q HA 0.321 4.639 4.340 -0.037 0.000 0.203 417 Q C 1.347 177.216 176.000 -0.218 0.000 0.932 417 Q CA 0.637 56.339 55.803 -0.168 0.000 0.945 417 Q CB 0.060 28.727 28.738 -0.118 0.000 1.045 417 Q HN 0.317 nan 8.270 nan 0.000 0.511 418 G N 0.654 109.230 108.800 -0.373 0.000 2.396 418 G HA2 -0.153 3.785 3.960 -0.037 0.000 0.254 418 G HA3 -0.153 3.785 3.960 -0.037 0.000 0.254 418 G C -1.122 173.507 174.900 -0.452 0.000 1.248 418 G CA -1.073 43.735 45.100 -0.487 0.000 1.033 418 G HN 0.117 nan 8.290 nan 0.000 0.502 419 F N 1.801 121.673 119.950 -0.129 0.000 2.543 419 F HA 0.363 4.864 4.527 -0.044 0.000 0.375 419 F C 2.109 177.856 175.800 -0.088 0.000 1.075 419 F CA 0.408 58.370 58.000 -0.062 0.000 1.225 419 F CB 1.143 40.159 39.000 0.026 0.000 1.099 419 F HN 0.661 nan 8.300 nan 0.000 0.561 420 R N 2.263 122.799 120.500 0.061 0.000 2.080 420 R HA -0.132 4.186 4.340 -0.037 0.000 0.236 420 R C 0.379 176.582 176.300 -0.162 0.000 1.137 420 R CA 1.143 57.160 56.100 -0.139 0.000 0.943 420 R CB -0.174 29.938 30.300 -0.312 0.000 0.846 420 R HN 0.528 nan 8.270 nan 0.000 0.431 421 H N 0.811 119.936 119.070 0.092 0.000 2.610 421 H HA 0.157 4.686 4.556 -0.046 0.000 0.336 421 H C -0.148 175.214 175.328 0.058 0.000 1.087 421 H CA 0.253 56.330 56.048 0.048 0.000 1.405 421 H CB 1.223 31.005 29.762 0.034 0.000 1.460 421 H HN 0.493 nan 8.280 nan 0.000 0.538 422 N N -0.376 118.420 118.700 0.159 0.000 3.547 422 N HA -0.062 4.656 4.740 -0.037 0.000 0.347 422 N C 0.593 176.169 175.510 0.111 0.000 1.533 422 N CA -0.531 52.599 53.050 0.133 0.000 0.848 422 N CB 0.211 38.774 38.487 0.126 0.000 2.112 422 N HN 0.570 nan 8.380 nan 0.000 0.527 423 H N -1.031 118.069 119.070 0.051 0.000 2.462 423 H HA 0.289 4.848 4.556 0.003 0.000 0.292 423 H C 1.100 176.449 175.328 0.034 0.000 1.049 423 H CA 1.185 57.255 56.048 0.036 0.000 1.334 423 H CB -0.093 29.685 29.762 0.027 0.000 1.404 423 H HN 0.322 nan 8.280 nan 0.000 0.544 424 L N -0.253 120.636 121.223 -0.558 0.000 2.240 424 L HA 0.069 4.386 4.340 -0.037 0.000 0.211 424 L C 0.912 177.702 176.870 -0.132 0.000 1.106 424 L CA 0.940 55.556 54.840 -0.375 0.000 0.793 424 L CB 0.167 41.985 42.059 -0.401 0.000 0.927 424 L HN 0.443 nan 8.230 nan 0.000 0.446 425 E N 0.291 120.456 120.200 -0.060 0.000 3.352 425 E HA 0.238 4.566 4.350 -0.037 0.000 0.254 425 E C -2.465 174.218 176.600 0.140 0.000 1.229 425 E CA -2.020 54.400 56.400 0.033 0.000 0.949 425 E CB 1.132 30.848 29.700 0.026 0.000 1.373 425 E HN -0.064 nan 8.360 nan 0.000 0.392 426 P HA -0.070 nan 4.420 nan 0.000 0.269 426 P C -0.719 176.531 177.300 -0.084 0.000 1.205 426 P CA 0.191 63.311 63.100 0.033 0.000 0.780 426 P CB 0.606 32.308 31.700 0.002 0.000 0.858 427 A N 4.320 126.997 122.820 -0.239 0.000 2.450 427 A HA 0.271 4.569 4.320 -0.037 0.000 0.255 427 A C -1.752 175.530 177.584 -0.503 0.000 1.096 427 A CA -1.144 50.493 52.037 -0.665 0.000 0.778 427 A CB -0.833 18.024 19.000 -0.238 0.000 1.031 427 A HN 0.421 nan 8.150 nan 0.000 0.494 428 P HA 0.138 nan 4.420 nan 0.000 0.238 428 P C -1.398 175.370 177.300 -0.886 0.000 1.729 428 P CA 0.753 63.455 63.100 -0.662 0.000 1.055 428 P CB -0.727 30.651 31.700 -0.536 0.000 1.980 429 Y N -0.561 119.690 120.300 -0.081 0.000 2.504 429 Y HA 0.241 4.774 4.550 -0.029 0.000 0.344 429 Y C 1.097 176.984 175.900 -0.022 0.000 1.023 429 Y CA -0.899 57.173 58.100 -0.046 0.000 1.020 429 Y CB 1.347 39.773 38.460 -0.056 0.000 1.282 429 Y HN -0.093 nan 8.280 nan 0.000 0.454 430 D N 1.079 121.576 120.400 0.162 0.000 2.301 430 D HA 0.049 4.667 4.640 -0.037 0.000 0.206 430 D C -0.316 176.055 176.300 0.118 0.000 0.979 430 D CA 0.977 55.046 54.000 0.114 0.000 0.874 430 D CB 0.896 41.762 40.800 0.110 0.000 0.968 430 D HN 0.241 nan 8.370 nan 0.000 0.510 431 L N 1.388 122.690 121.223 0.132 0.000 2.409 431 L HA 0.371 4.689 4.340 -0.037 0.000 0.272 431 L C -1.668 175.220 176.870 0.030 0.000 0.980 431 L CA -0.639 54.255 54.840 0.089 0.000 0.826 431 L CB 2.307 44.448 42.059 0.137 0.000 1.268 431 L HN -0.265 nan 8.230 nan 0.000 0.407 432 L N 6.677 127.893 121.223 -0.011 0.000 2.298 432 L HA 0.540 4.858 4.340 -0.037 0.000 0.284 432 L C -0.776 176.048 176.870 -0.078 0.000 1.013 432 L CA -0.228 54.565 54.840 -0.079 0.000 0.824 432 L CB 1.400 43.426 42.059 -0.054 0.000 1.221 432 L HN 0.629 nan 8.230 nan 0.000 0.418 433 I N 5.380 125.887 120.570 -0.105 0.000 2.339 433 I HA 0.421 4.569 4.170 -0.037 0.000 0.290 433 I C -0.460 175.606 176.117 -0.085 0.000 0.994 433 I CA -0.732 60.523 61.300 -0.075 0.000 1.191 433 I CB 1.951 39.915 38.000 -0.059 0.000 1.343 433 I HN 0.183 nan 8.210 nan 0.000 0.458 434 V N 4.746 124.622 119.914 -0.064 0.000 2.531 434 V HA 0.410 4.508 4.120 -0.037 0.000 0.301 434 V C -0.511 175.557 176.094 -0.042 0.000 1.034 434 V CA -0.613 61.651 62.300 -0.059 0.000 0.865 434 V CB 2.029 33.818 31.823 -0.057 0.000 0.995 434 V HN 0.612 nan 8.190 nan 0.000 0.424 435 D N 2.386 122.763 120.400 -0.037 0.000 2.340 435 D HA 0.473 5.091 4.640 -0.037 0.000 0.243 435 D C 0.405 176.694 176.300 -0.018 0.000 0.988 435 D CA -0.358 53.625 54.000 -0.027 0.000 0.959 435 D CB 1.878 42.660 40.800 -0.030 0.000 1.226 435 D HN 0.621 nan 8.370 nan 0.000 0.509 436 E N 0.287 120.479 120.200 -0.013 0.000 2.637 436 E HA -0.144 4.184 4.350 -0.037 0.000 0.265 436 E C 1.028 177.628 176.600 -0.000 0.000 1.073 436 E CA 0.439 56.836 56.400 -0.005 0.000 0.778 436 E CB -1.508 28.193 29.700 0.001 0.000 1.362 436 E HN 0.263 nan 8.360 nan 0.000 0.413 437 V N -0.370 119.540 119.914 -0.007 0.000 2.828 437 V HA -0.294 3.804 4.120 -0.037 0.000 0.260 437 V C 2.176 178.270 176.094 0.000 0.000 1.101 437 V CA 2.001 64.297 62.300 -0.006 0.000 1.123 437 V CB -0.638 31.176 31.823 -0.015 0.000 0.704 437 V HN 0.605 nan 8.190 nan 0.000 0.493 438 S N -0.700 115.001 115.700 0.002 0.000 2.515 438 S HA -0.024 4.424 4.470 -0.037 0.000 0.231 438 S C 1.586 176.194 174.600 0.014 0.000 0.987 438 S CA 0.858 59.060 58.200 0.004 0.000 0.936 438 S CB -0.386 62.815 63.200 0.001 0.000 0.766 438 S HN 0.598 nan 8.310 nan 0.000 0.528 439 M N 0.597 120.210 119.600 0.023 0.000 2.495 439 M HA 0.349 4.806 4.480 -0.037 0.000 0.237 439 M C 0.138 176.470 176.300 0.053 0.000 1.131 439 M CA 0.244 55.571 55.300 0.046 0.000 1.032 439 M CB -0.111 32.525 32.600 0.059 0.000 1.513 439 M HN 0.289 nan 8.290 nan 0.000 0.488 440 M N 0.566 120.186 119.600 0.034 0.000 2.157 440 M HA 0.348 4.806 4.480 -0.037 0.000 0.354 440 M C 0.550 176.869 176.300 0.033 0.000 1.170 440 M CA -0.409 54.911 55.300 0.033 0.000 1.060 440 M CB 1.279 33.885 32.600 0.011 0.000 1.615 440 M HN 0.117 nan 8.290 nan 0.000 0.460 441 G N 1.516 110.345 108.800 0.048 0.000 2.522 441 G HA2 0.188 4.126 3.960 -0.037 0.000 0.304 441 G HA3 0.188 4.126 3.960 -0.037 0.000 0.304 441 G C 0.113 175.041 174.900 0.047 0.000 1.210 441 G CA -0.517 44.611 45.100 0.046 0.000 0.960 441 G HN 0.693 nan 8.290 nan 0.000 0.497 442 D N 0.241 120.671 120.400 0.049 0.000 2.126 442 D HA -0.196 4.422 4.640 -0.037 0.000 0.190 442 D C 2.732 179.071 176.300 0.066 0.000 1.001 442 D CA 2.081 56.114 54.000 0.054 0.000 0.841 442 D CB -0.442 40.396 40.800 0.064 0.000 0.949 442 D HN 0.405 nan 8.370 nan 0.000 0.446 443 A N 0.668 123.542 122.820 0.091 0.000 1.873 443 A HA -0.193 4.105 4.320 -0.037 0.000 0.218 443 A C 2.353 180.005 177.584 0.113 0.000 1.193 443 A CA 1.294 53.404 52.037 0.123 0.000 0.629 443 A CB -0.968 18.129 19.000 0.162 0.000 0.826 443 A HN 0.287 nan 8.150 nan 0.000 0.447 444 L N -1.868 119.408 121.223 0.089 0.000 2.017 444 L HA -0.197 4.121 4.340 -0.037 0.000 0.208 444 L C 2.750 179.596 176.870 -0.040 0.000 1.073 444 L CA 2.162 57.011 54.840 0.014 0.000 0.745 444 L CB -0.350 41.706 42.059 -0.005 0.000 0.894 444 L HN 0.535 nan 8.230 nan 0.000 0.432 445 M N -0.217 119.378 119.600 -0.009 0.000 2.082 445 M HA -0.267 4.191 4.480 -0.037 0.000 0.258 445 M C 1.998 178.289 176.300 -0.016 0.000 1.069 445 M CA 1.863 57.151 55.300 -0.020 0.000 1.102 445 M CB -0.643 31.956 32.600 -0.001 0.000 1.336 445 M HN 0.205 nan 8.290 nan 0.000 0.404 446 L N -0.576 120.655 121.223 0.014 0.000 2.012 446 L HA -0.156 4.162 4.340 -0.037 0.000 0.210 446 L C 2.191 179.071 176.870 0.016 0.000 1.073 446 L CA 2.242 57.097 54.840 0.025 0.000 0.748 446 L CB -1.329 40.763 42.059 0.056 0.000 0.891 446 L HN 0.385 nan 8.230 nan 0.000 0.431 447 S N -0.431 115.272 115.700 0.006 0.000 2.368 447 S HA -0.169 4.279 4.470 -0.037 0.000 0.225 447 S C 1.940 176.455 174.600 -0.141 0.000 1.030 447 S CA 1.624 59.796 58.200 -0.047 0.000 0.999 447 S CB -0.504 62.619 63.200 -0.128 0.000 0.844 447 S HN 0.535 nan 8.310 nan 0.000 0.459 448 L N 1.193 122.316 121.223 -0.166 0.000 2.005 448 L HA -0.056 4.262 4.340 -0.037 0.000 0.207 448 L C 2.098 178.929 176.870 -0.064 0.000 1.072 448 L CA 1.266 56.019 54.840 -0.144 0.000 0.744 448 L CB -0.322 41.656 42.059 -0.135 0.000 0.895 448 L HN 0.320 nan 8.230 nan 0.000 0.433 449 L N -0.310 120.889 121.223 -0.040 0.000 2.042 449 L HA -0.214 4.104 4.340 -0.037 0.000 0.210 449 L C 2.775 179.648 176.870 0.005 0.000 1.076 449 L CA 1.235 56.066 54.840 -0.016 0.000 0.749 449 L CB -0.867 41.185 42.059 -0.011 0.000 0.893 449 L HN 0.325 nan 8.230 nan 0.000 0.432 450 A N -0.105 122.725 122.820 0.017 0.000 2.070 450 A HA -0.062 4.236 4.320 -0.037 0.000 0.220 450 A C 2.196 179.825 177.584 0.075 0.000 1.159 450 A CA 1.568 53.636 52.037 0.051 0.000 0.656 450 A CB -0.461 18.583 19.000 0.072 0.000 0.800 450 A HN 0.421 nan 8.150 nan 0.000 0.453 451 A N -0.754 122.094 122.820 0.046 0.000 2.345 451 A HA 0.478 4.776 4.320 -0.037 0.000 0.225 451 A C 0.478 178.080 177.584 0.030 0.000 1.243 451 A CA -0.072 51.999 52.037 0.055 0.000 0.875 451 A CB -0.138 18.895 19.000 0.054 0.000 0.929 451 A HN 0.186 nan 8.150 nan 0.000 0.502 452 V N 2.314 122.243 119.914 0.025 0.000 2.455 452 V HA 0.174 4.272 4.120 -0.037 0.000 0.273 452 V C -2.310 173.799 176.094 0.025 0.000 1.045 452 V CA -1.471 60.842 62.300 0.021 0.000 0.976 452 V CB 0.697 32.527 31.823 0.012 0.000 0.993 452 V HN 0.251 nan 8.190 nan 0.000 0.475 453 P HA 0.100 nan 4.420 nan 0.000 0.265 453 P C -2.384 174.928 177.300 0.020 0.000 1.193 453 P CA -0.797 62.312 63.100 0.015 0.000 0.765 453 P CB -0.165 31.537 31.700 0.003 0.000 0.823 454 P HA -0.059 nan 4.420 nan 0.000 0.265 454 P C 0.941 178.251 177.300 0.016 0.000 1.193 454 P CA 0.998 64.109 63.100 0.019 0.000 0.765 454 P CB 0.315 32.027 31.700 0.021 0.000 0.823 455 G N 1.454 110.262 108.800 0.013 0.000 2.234 455 G HA2 -0.226 3.712 3.960 -0.037 0.000 0.260 455 G HA3 -0.226 3.712 3.960 -0.037 0.000 0.260 455 G C 0.438 175.348 174.900 0.016 0.000 0.987 455 G CA 0.239 45.346 45.100 0.012 0.000 0.625 455 G HN 0.908 nan 8.290 nan 0.000 0.532 456 A N -0.045 122.787 122.820 0.019 0.000 2.332 456 A HA 0.776 5.074 4.320 -0.037 0.000 0.258 456 A C 0.680 178.270 177.584 0.010 0.000 1.087 456 A CA 0.147 52.200 52.037 0.028 0.000 0.802 456 A CB 0.418 19.440 19.000 0.037 0.000 1.042 456 A HN 0.510 nan 8.150 nan 0.000 0.489 457 R N -0.434 120.071 120.500 0.008 0.000 2.486 457 R HA 0.603 4.921 4.340 -0.037 0.000 0.286 457 R C -1.452 174.834 176.300 -0.024 0.000 0.999 457 R CA -0.436 55.645 56.100 -0.032 0.000 0.993 457 R CB 1.696 31.946 30.300 -0.083 0.000 1.084 457 R HN 0.451 nan 8.270 nan 0.000 0.487 458 V N 4.171 124.059 119.914 -0.044 0.000 2.525 458 V HA 0.303 4.401 4.120 -0.037 0.000 0.299 458 V C -0.802 175.259 176.094 -0.055 0.000 1.034 458 V CA -0.764 61.511 62.300 -0.042 0.000 0.863 458 V CB 1.911 33.713 31.823 -0.035 0.000 0.999 458 V HN 0.544 nan 8.190 nan 0.000 0.423 459 L N 6.494 127.686 121.223 -0.052 0.000 2.294 459 L HA 0.603 4.920 4.340 -0.037 0.000 0.283 459 L C -1.116 175.727 176.870 -0.045 0.000 1.015 459 L CA -0.392 54.417 54.840 -0.051 0.000 0.831 459 L CB 1.362 43.396 42.059 -0.041 0.000 1.217 459 L HN 0.577 nan 8.230 nan 0.000 0.420 460 L N 6.039 127.236 121.223 -0.043 0.000 2.282 460 L HA 0.534 4.852 4.340 -0.037 0.000 0.288 460 L C -0.196 176.655 176.870 -0.031 0.000 1.033 460 L CA -0.614 54.204 54.840 -0.037 0.000 0.807 460 L CB 1.857 43.894 42.059 -0.035 0.000 1.209 460 L HN 0.403 nan 8.230 nan 0.000 0.423 461 V N 2.227 122.125 119.914 -0.026 0.000 2.656 461 V HA 1.052 5.150 4.120 -0.037 0.000 0.307 461 V C -0.296 175.789 176.094 -0.015 0.000 1.051 461 V CA 0.227 62.515 62.300 -0.020 0.000 0.893 461 V CB 1.605 33.417 31.823 -0.018 0.000 0.999 461 V HN 0.888 nan 8.190 nan 0.000 0.426 462 G N 3.810 112.604 108.800 -0.010 0.000 2.316 462 G HA2 0.443 4.381 3.960 -0.037 0.000 0.296 462 G HA3 0.443 4.381 3.960 -0.037 0.000 0.296 462 G C -2.272 172.628 174.900 0.001 0.000 1.399 462 G CA -0.113 44.984 45.100 -0.005 0.000 0.833 462 G HN 1.112 nan 8.290 nan 0.000 0.565 463 D N -0.670 119.735 120.400 0.008 0.000 2.620 463 D HA 0.492 5.110 4.640 -0.037 0.000 0.252 463 D C 1.518 177.827 176.300 0.016 0.000 1.207 463 D CA 0.253 54.265 54.000 0.019 0.000 0.884 463 D CB 1.570 42.397 40.800 0.045 0.000 1.262 463 D HN 0.533 nan 8.370 nan 0.000 0.552 464 T N 0.201 114.754 114.554 -0.003 0.000 3.098 464 T HA -0.094 4.234 4.350 -0.037 0.000 0.266 464 T C 0.878 175.560 174.700 -0.029 0.000 1.145 464 T CA 0.600 62.690 62.100 -0.017 0.000 1.092 464 T CB 0.032 68.883 68.868 -0.028 0.000 0.908 464 T HN 0.232 nan 8.240 nan 0.000 0.526 465 D N 1.002 121.389 120.400 -0.022 0.000 2.347 465 D HA 0.114 4.732 4.640 -0.037 0.000 0.213 465 D C 1.427 177.751 176.300 0.039 0.000 0.985 465 D CA 0.394 54.344 54.000 -0.083 0.000 0.879 465 D CB 0.145 40.823 40.800 -0.203 0.000 0.919 465 D HN 0.627 nan 8.370 nan 0.000 0.526 466 Q N -0.260 119.600 119.800 0.099 0.000 2.500 466 Q HA 0.353 4.671 4.340 -0.037 0.000 0.173 466 Q C 0.225 176.233 176.000 0.015 0.000 1.079 466 Q CA -0.706 55.160 55.803 0.105 0.000 0.960 466 Q CB 0.698 29.474 28.738 0.063 0.000 2.832 466 Q HN 0.042 nan 8.270 nan 0.000 0.476 467 L N 3.408 124.608 121.223 -0.039 0.000 2.410 467 L HA 0.188 4.506 4.340 -0.037 0.000 0.273 467 L C -1.944 174.910 176.870 -0.027 0.000 1.144 467 L CA -1.598 53.190 54.840 -0.086 0.000 0.863 467 L CB 0.033 41.933 42.059 -0.265 0.000 1.140 467 L HN 0.325 nan 8.230 nan 0.000 0.463 468 P HA 0.249 nan 4.420 nan 0.000 0.274 468 P C -2.645 174.687 177.300 0.054 0.000 1.246 468 P CA -1.637 61.472 63.100 0.015 0.000 0.795 468 P CB 0.023 31.722 31.700 -0.001 0.000 1.006 469 P HA 0.045 nan 4.420 nan 0.000 0.272 469 P C 1.049 178.390 177.300 0.069 0.000 1.230 469 P CA -0.112 63.028 63.100 0.066 0.000 0.788 469 P CB 0.307 32.036 31.700 0.048 0.000 0.949 470 V N -0.400 119.558 119.914 0.074 0.000 2.488 470 V HA -0.082 4.016 4.120 -0.037 0.000 0.246 470 V C 0.744 176.857 176.094 0.031 0.000 1.046 470 V CA 1.677 64.001 62.300 0.041 0.000 1.053 470 V CB -0.837 30.998 31.823 0.019 0.000 0.679 470 V HN 0.536 nan 8.190 nan 0.000 0.458 471 D N -0.037 120.392 120.400 0.049 0.000 2.414 471 D HA 0.478 5.096 4.640 -0.037 0.000 0.251 471 D C 0.313 176.630 176.300 0.028 0.000 1.252 471 D CA 0.345 54.376 54.000 0.051 0.000 0.999 471 D CB 0.667 41.516 40.800 0.082 0.000 1.093 471 D HN 0.298 nan 8.370 nan 0.000 0.515 472 A N -0.589 122.247 122.820 0.027 0.000 2.351 472 A HA 0.605 4.903 4.320 -0.037 0.000 0.257 472 A C 0.758 178.348 177.584 0.010 0.000 1.087 472 A CA 0.573 52.611 52.037 0.002 0.000 0.798 472 A CB -0.080 18.923 19.000 0.005 0.000 1.033 472 A HN 0.779 nan 8.150 nan 0.000 0.488 473 G N -1.339 107.453 108.800 -0.014 0.000 2.655 473 G HA2 0.366 4.304 3.960 -0.037 0.000 0.680 473 G HA3 0.366 4.304 3.960 -0.037 0.000 0.680 473 G C -0.845 174.051 174.900 -0.006 0.000 1.302 473 G CA -0.029 45.071 45.100 0.000 0.000 0.872 473 G HN 2.295 nan 8.290 nan 0.000 0.540 474 L N 0.763 121.987 121.223 0.002 0.000 2.318 474 L HA 0.430 4.748 4.340 -0.037 0.000 0.263 474 L C -1.267 175.605 176.870 0.004 0.000 1.461 474 L CA -0.030 54.808 54.840 -0.002 0.000 0.749 474 L CB 0.986 43.035 42.059 -0.017 0.000 0.917 474 L HN 0.379 nan 8.230 nan 0.000 0.531 475 P HA -0.216 nan 4.420 nan 0.000 0.217 475 P C 1.545 178.846 177.300 0.002 0.000 1.148 475 P CA 1.048 64.155 63.100 0.011 0.000 0.828 475 P CB 0.397 32.104 31.700 0.013 0.000 0.783 476 L N -0.941 120.280 121.223 -0.003 0.000 2.187 476 L HA -0.120 4.198 4.340 -0.037 0.000 0.213 476 L C 2.345 179.208 176.870 -0.011 0.000 1.100 476 L CA 1.457 56.292 54.840 -0.009 0.000 0.765 476 L CB -1.626 40.427 42.059 -0.009 0.000 0.904 476 L HN -0.146 nan 8.230 nan 0.000 0.437 477 L N -0.528 120.690 121.223 -0.009 0.000 2.027 477 L HA -0.060 4.258 4.340 -0.037 0.000 0.206 477 L C 2.541 179.406 176.870 -0.007 0.000 1.074 477 L CA 2.001 56.835 54.840 -0.011 0.000 0.745 477 L CB -1.117 40.935 42.059 -0.011 0.000 0.898 477 L HN 0.313 nan 8.230 nan 0.000 0.433 478 A N -0.820 122.000 122.820 0.000 0.000 1.841 478 A HA -0.165 4.133 4.320 -0.037 0.000 0.214 478 A C 2.257 179.837 177.584 -0.007 0.000 1.195 478 A CA 1.789 53.828 52.037 0.003 0.000 0.611 478 A CB -0.944 18.064 19.000 0.014 0.000 0.835 478 A HN 0.394 nan 8.150 nan 0.000 0.443 479 L N -0.380 120.837 121.223 -0.010 0.000 2.043 479 L HA -0.261 4.057 4.340 -0.037 0.000 0.212 479 L C 2.893 179.746 176.870 -0.028 0.000 1.075 479 L CA 1.335 56.163 54.840 -0.020 0.000 0.752 479 L CB -0.457 41.589 42.059 -0.021 0.000 0.891 479 L HN 0.426 nan 8.230 nan 0.000 0.432 480 A N -1.378 121.427 122.820 -0.025 0.000 2.259 480 A HA -0.170 4.128 4.320 -0.037 0.000 0.212 480 A C 2.049 179.616 177.584 -0.028 0.000 1.178 480 A CA 1.314 53.335 52.037 -0.028 0.000 0.734 480 A CB -0.248 18.738 19.000 -0.023 0.000 0.774 480 A HN 0.600 nan 8.150 nan 0.000 0.481 481 Q N -2.450 117.335 119.800 -0.025 0.000 2.322 481 Q HA 0.283 4.601 4.340 -0.037 0.000 0.250 481 Q C 1.895 177.879 176.000 -0.027 0.000 0.853 481 Q CA 0.654 56.443 55.803 -0.023 0.000 0.951 481 Q CB 0.446 29.176 28.738 -0.015 0.000 1.114 481 Q HN 0.586 nan 8.270 nan 0.000 0.523 482 A N 0.886 123.689 122.820 -0.028 0.000 2.014 482 A HA 0.486 4.784 4.320 -0.037 0.000 0.210 482 A C 1.062 178.617 177.584 -0.049 0.000 1.188 482 A CA 0.575 52.594 52.037 -0.030 0.000 0.731 482 A CB 0.199 19.187 19.000 -0.020 0.000 0.858 482 A HN 0.225 nan 8.150 nan 0.000 0.464 483 A N 0.222 123.007 122.820 -0.060 0.000 2.269 483 A HA 0.653 4.951 4.320 -0.037 0.000 0.319 483 A C -2.787 174.721 177.584 -0.126 0.000 1.110 483 A CA -1.816 50.166 52.037 -0.093 0.000 0.847 483 A CB -0.128 18.823 19.000 -0.083 0.000 1.161 483 A HN 0.123 nan 8.150 nan 0.000 0.497 484 P HA 0.199 nan 4.420 nan 0.000 0.267 484 P C -0.318 176.891 177.300 -0.152 0.000 1.209 484 P CA 0.593 63.549 63.100 -0.240 0.000 0.763 484 P CB 0.570 31.978 31.700 -0.486 0.000 0.816 485 T N 0.939 115.432 114.554 -0.102 0.000 2.900 485 T HA 0.731 5.059 4.350 -0.037 0.000 0.295 485 T C -0.587 174.085 174.700 -0.048 0.000 1.044 485 T CA -0.923 61.137 62.100 -0.067 0.000 0.995 485 T CB 1.137 69.975 68.868 -0.050 0.000 1.072 485 T HN 0.212 nan 8.240 nan 0.000 0.473 486 I N -0.399 120.152 120.570 -0.032 0.000 2.509 486 I HA 0.783 4.931 4.170 -0.037 0.000 0.293 486 I C -0.764 175.350 176.117 -0.005 0.000 1.020 486 I CA -1.182 60.110 61.300 -0.015 0.000 1.088 486 I CB 1.976 39.972 38.000 -0.006 0.000 1.267 486 I HN 0.858 nan 8.210 nan 0.000 0.430 487 K N 7.106 127.508 120.400 0.002 0.000 2.394 487 K HA 0.585 4.883 4.320 -0.037 0.000 0.260 487 K C -1.383 175.230 176.600 0.021 0.000 0.967 487 K CA -0.587 55.705 56.287 0.009 0.000 0.855 487 K CB 0.941 33.444 32.500 0.005 0.000 1.101 487 K HN 0.803 nan 8.250 nan 0.000 0.433 488 L N 3.644 124.885 121.223 0.030 0.000 2.397 488 L HA 0.238 4.556 4.340 -0.037 0.000 0.271 488 L C 1.224 178.117 176.870 0.038 0.000 1.148 488 L CA -0.171 54.698 54.840 0.047 0.000 0.825 488 L CB 1.233 43.333 42.059 0.069 0.000 1.117 488 L HN 0.886 nan 8.230 nan 0.000 0.456 489 T N -2.555 112.017 114.554 0.030 0.000 2.986 489 T HA 0.050 4.378 4.350 -0.037 0.000 0.264 489 T C 0.352 175.036 174.700 -0.027 0.000 0.964 489 T CA -0.364 61.744 62.100 0.013 0.000 0.895 489 T CB 0.294 69.170 68.868 0.013 0.000 1.163 489 T HN 0.374 nan 8.240 nan 0.000 0.517 490 Q N 2.405 122.162 119.800 -0.073 0.000 2.296 490 Q HA 0.515 4.833 4.340 -0.037 0.000 0.257 490 Q C -0.892 174.869 176.000 -0.398 0.000 0.942 490 Q CA -0.456 55.200 55.803 -0.244 0.000 0.939 490 Q CB 1.088 29.630 28.738 -0.326 0.000 1.198 490 Q HN 0.268 nan 8.270 nan 0.000 0.429 491 V N 6.861 126.587 119.914 -0.315 0.000 2.488 491 V HA 0.073 4.171 4.120 -0.037 0.000 0.277 491 V C -0.131 175.741 176.094 -0.370 0.000 1.046 491 V CA 0.211 62.372 62.300 -0.231 0.000 0.986 491 V CB 0.275 32.046 31.823 -0.087 0.000 0.989 491 V HN 0.911 nan 8.190 nan 0.000 0.475 492 Y N 2.683 122.983 120.300 0.000 0.000 2.535 492 Y HA 0.166 4.694 4.550 -0.037 0.000 0.264 492 Y C 2.153 178.050 175.900 -0.005 0.000 1.087 492 Y CA -0.051 58.048 58.100 -0.002 0.000 1.285 492 Y CB -0.014 38.443 38.460 -0.005 0.000 1.200 492 Y HN 0.473 nan 8.280 nan 0.000 0.514 493 R N 1.230 121.809 120.500 0.131 0.000 2.132 493 R HA -0.176 4.142 4.340 -0.037 0.000 0.233 493 R C -0.024 176.307 176.300 0.053 0.000 1.125 493 R CA 1.681 57.823 56.100 0.070 0.000 0.914 493 R CB -0.294 30.024 30.300 0.030 0.000 0.845 493 R HN 0.182 nan 8.270 nan 0.000 0.431 494 Q N -0.257 119.561 119.800 0.029 0.000 2.230 494 Q HA 0.490 4.808 4.340 -0.037 0.000 0.248 494 Q C -0.804 175.206 176.000 0.016 0.000 0.915 494 Q CA 0.009 55.825 55.803 0.023 0.000 0.900 494 Q CB 1.788 30.530 28.738 0.007 0.000 1.229 494 Q HN 0.476 nan 8.270 nan 0.000 0.439 495 A N 1.592 124.424 122.820 0.019 0.000 2.520 495 A HA 0.446 4.744 4.320 -0.037 0.000 0.235 495 A C 0.069 177.650 177.584 -0.005 0.000 1.065 495 A CA 0.078 52.123 52.037 0.013 0.000 0.764 495 A CB -0.195 18.814 19.000 0.016 0.000 1.002 495 A HN 0.841 nan 8.150 nan 0.000 0.502 496 A N 2.396 125.207 122.820 -0.014 0.000 2.584 496 A HA 0.388 4.686 4.320 -0.037 0.000 0.239 496 A C 0.937 178.508 177.584 -0.023 0.000 1.043 496 A CA 0.576 52.596 52.037 -0.027 0.000 0.756 496 A CB -0.187 18.794 19.000 -0.032 0.000 0.963 496 A HN 1.185 nan 8.150 nan 0.000 0.511 497 K N 0.281 120.664 120.400 -0.028 0.000 3.192 497 K HA -0.164 4.134 4.320 -0.037 0.000 0.278 497 K C -0.141 176.444 176.600 -0.026 0.000 1.164 497 K CA 1.115 57.384 56.287 -0.029 0.000 0.816 497 K CB -1.924 30.557 32.500 -0.031 0.000 1.256 497 K HN 0.947 nan 8.250 nan 0.000 0.497 498 N N 1.118 119.805 118.700 -0.021 0.000 2.514 498 N HA 0.147 4.865 4.740 -0.037 0.000 0.277 498 N C -1.630 173.859 175.510 -0.036 0.000 1.126 498 N CA -1.716 51.321 53.050 -0.022 0.000 0.978 498 N CB 1.249 39.729 38.487 -0.013 0.000 1.106 498 N HN -0.200 nan 8.380 nan 0.000 0.461 499 P HA -0.113 nan 4.420 nan 0.000 0.217 499 P C 1.472 178.716 177.300 -0.093 0.000 1.151 499 P CA 1.185 64.239 63.100 -0.076 0.000 0.849 499 P CB 0.257 31.904 31.700 -0.089 0.000 0.787 500 I N -1.194 119.327 120.570 -0.082 0.000 2.145 500 I HA -0.286 3.862 4.170 -0.037 0.000 0.244 500 I C 2.260 178.329 176.117 -0.079 0.000 1.075 500 I CA 1.655 62.895 61.300 -0.099 0.000 1.332 500 I CB -0.607 37.358 38.000 -0.059 0.000 1.033 500 I HN -0.076 nan 8.210 nan 0.000 0.410 501 I N 0.244 120.797 120.570 -0.030 0.000 2.226 501 I HA -0.329 3.819 4.170 -0.037 0.000 0.245 501 I C 2.624 178.814 176.117 0.123 0.000 1.100 501 I CA 1.563 62.885 61.300 0.037 0.000 1.374 501 I CB -0.388 37.641 38.000 0.049 0.000 1.057 501 I HN 0.353 nan 8.210 nan 0.000 0.413 502 Q N 0.659 120.487 119.800 0.047 0.000 2.046 502 Q HA -0.122 4.196 4.340 -0.037 0.000 0.200 502 Q C 2.490 178.510 176.000 0.034 0.000 0.975 502 Q CA 1.542 57.373 55.803 0.047 0.000 0.836 502 Q CB -0.361 28.357 28.738 -0.033 0.000 0.896 502 Q HN 0.541 nan 8.270 nan 0.000 0.428 503 A N 1.574 124.354 122.820 -0.066 0.000 1.908 503 A HA -0.179 4.119 4.320 -0.037 0.000 0.218 503 A C 2.369 179.930 177.584 -0.038 0.000 1.181 503 A CA 1.734 53.690 52.037 -0.135 0.000 0.627 503 A CB -0.927 17.891 19.000 -0.303 0.000 0.818 503 A HN 0.405 nan 8.150 nan 0.000 0.445 504 A N -1.372 121.441 122.820 -0.011 0.000 1.902 504 A HA -0.220 4.078 4.320 -0.037 0.000 0.217 504 A C 2.060 179.732 177.584 0.147 0.000 1.181 504 A CA 1.607 53.687 52.037 0.072 0.000 0.623 504 A CB -0.947 18.021 19.000 -0.053 0.000 0.818 504 A HN 0.684 nan 8.150 nan 0.000 0.443 505 H N -0.869 118.273 119.070 0.121 0.000 2.457 505 H HA -0.084 4.450 4.556 -0.037 0.000 0.294 505 H C 2.394 177.833 175.328 0.184 0.000 1.064 505 H CA 1.240 57.372 56.048 0.141 0.000 1.330 505 H CB -0.266 29.548 29.762 0.088 0.000 1.395 505 H HN 0.537 nan 8.280 nan 0.000 0.541 506 G N 0.615 109.536 108.800 0.202 0.000 2.394 506 G HA2 -0.142 3.796 3.960 -0.037 0.000 0.215 506 G HA3 -0.142 3.796 3.960 -0.037 0.000 0.215 506 G C 1.904 176.886 174.900 0.136 0.000 1.165 506 G CA 0.120 45.308 45.100 0.146 0.000 0.784 506 G HN 0.245 nan 8.290 nan 0.000 0.535 507 L N 0.153 121.438 121.223 0.105 0.000 2.079 507 L HA -0.020 4.298 4.340 -0.037 0.000 0.210 507 L C 2.713 179.566 176.870 -0.029 0.000 1.081 507 L CA 0.529 55.421 54.840 0.086 0.000 0.752 507 L CB -0.360 41.801 42.059 0.170 0.000 0.896 507 L HN 0.184 nan 8.230 nan 0.000 0.433 508 L N -1.074 120.076 121.223 -0.122 0.000 2.456 508 L HA -0.183 4.135 4.340 -0.037 0.000 0.224 508 L C 1.002 177.611 176.870 -0.436 0.000 1.148 508 L CA 0.822 55.447 54.840 -0.359 0.000 0.825 508 L CB -0.495 41.284 42.059 -0.467 0.000 0.937 508 L HN 0.376 nan 8.230 nan 0.000 0.450 509 H N -1.154 117.892 119.070 -0.040 0.000 2.475 509 H HA 0.295 4.829 4.556 -0.036 0.000 0.276 509 H C 1.313 176.635 175.328 -0.010 0.000 1.126 509 H CA 0.270 56.305 56.048 -0.022 0.000 1.023 509 H CB 0.513 30.270 29.762 -0.007 0.000 1.669 509 H HN 0.170 nan 8.280 nan 0.000 0.573 510 G N 0.953 109.785 108.800 0.052 0.000 2.168 510 G HA2 -0.353 3.585 3.960 -0.037 0.000 0.257 510 G HA3 -0.353 3.585 3.960 -0.037 0.000 0.257 510 G C 0.149 175.093 174.900 0.073 0.000 0.997 510 G CA 0.555 45.687 45.100 0.052 0.000 0.708 510 G HN 0.540 nan 8.290 nan 0.000 0.520 511 E N 0.263 120.514 120.200 0.084 0.000 2.151 511 E HA 0.700 5.028 4.350 -0.037 0.000 0.275 511 E C 0.746 177.385 176.600 0.066 0.000 0.936 511 E CA -0.231 56.209 56.400 0.067 0.000 0.777 511 E CB 0.937 30.665 29.700 0.046 0.000 1.108 511 E HN 0.682 nan 8.360 nan 0.000 0.401 512 A N 4.953 127.821 122.820 0.080 0.000 2.386 512 A HA 0.386 4.684 4.320 -0.037 0.000 0.246 512 A C -2.235 175.273 177.584 -0.126 0.000 1.089 512 A CA -1.051 51.041 52.037 0.092 0.000 0.790 512 A CB -0.194 18.930 19.000 0.207 0.000 1.042 512 A HN 0.564 nan 8.150 nan 0.000 0.497 513 P HA 0.356 nan 4.420 nan 0.000 0.275 513 P C -0.736 176.043 177.300 -0.867 0.000 1.228 513 P CA 0.043 62.650 63.100 -0.822 0.000 0.786 513 P CB 0.851 31.597 31.700 -1.590 0.000 0.927 514 A N 3.344 125.820 122.820 -0.572 0.000 2.798 514 A HA 0.289 4.587 4.320 -0.037 0.000 0.316 514 A C -0.535 176.855 177.584 -0.323 0.000 1.506 514 A CA -0.647 51.192 52.037 -0.329 0.000 1.162 514 A CB -0.963 17.934 19.000 -0.172 0.000 1.138 514 A HN 0.478 nan 8.150 nan 0.000 0.532 515 W N 0.983 122.233 121.300 -0.082 0.000 2.079 515 W HA 0.444 5.082 4.660 -0.037 0.000 0.354 515 W C 1.272 177.764 176.519 -0.046 0.000 1.302 515 W CA 1.335 58.631 57.345 -0.082 0.000 1.281 515 W CB 0.562 29.970 29.460 -0.086 0.000 1.165 515 W HN 0.941 nan 8.180 nan 0.000 0.603 516 G N -0.649 108.283 108.800 0.221 0.000 3.345 516 G HA2 -0.224 3.714 3.960 -0.037 0.000 0.199 516 G HA3 -0.224 3.714 3.960 -0.037 0.000 0.199 516 G C -0.055 174.893 174.900 0.080 0.000 1.057 516 G CA -0.275 44.899 45.100 0.123 0.000 0.865 516 G HN 0.511 nan 8.290 nan 0.000 0.449 517 D N 1.049 121.479 120.400 0.050 0.000 2.400 517 D HA 0.212 4.830 4.640 -0.037 0.000 0.238 517 D C 1.300 177.609 176.300 0.015 0.000 1.157 517 D CA 0.112 54.123 54.000 0.017 0.000 0.889 517 D CB 0.855 41.644 40.800 -0.020 0.000 1.199 517 D HN 0.307 nan 8.370 nan 0.000 0.436 518 K N 1.475 121.886 120.400 0.018 0.000 2.362 518 K HA -0.077 4.221 4.320 -0.037 0.000 0.200 518 K C 1.591 178.148 176.600 -0.072 0.000 1.046 518 K CA 0.828 57.140 56.287 0.042 0.000 0.952 518 K CB 0.339 32.878 32.500 0.066 0.000 0.753 518 K HN 0.265 nan 8.250 nan 0.000 0.466 519 R N -0.323 120.104 120.500 -0.122 0.000 2.335 519 R HA 0.245 4.563 4.340 -0.037 0.000 0.210 519 R C 0.227 176.376 176.300 -0.251 0.000 0.892 519 R CA 0.068 56.043 56.100 -0.208 0.000 1.048 519 R CB 0.731 30.981 30.300 -0.084 0.000 1.067 519 R HN -0.008 nan 8.270 nan 0.000 0.524 520 L N 1.557 122.688 121.223 -0.153 0.000 2.489 520 L HA 0.386 4.704 4.340 -0.037 0.000 0.257 520 L C -1.632 175.345 176.870 0.179 0.000 1.215 520 L CA -0.189 54.642 54.840 -0.015 0.000 0.915 520 L CB 0.998 43.008 42.059 -0.081 0.000 1.146 520 L HN 0.134 nan 8.230 nan 0.000 0.494 521 N N 2.607 121.419 118.700 0.187 0.000 2.405 521 N HA 0.700 5.418 4.740 -0.037 0.000 0.285 521 N C -1.818 173.733 175.510 0.068 0.000 1.262 521 N CA -0.695 52.518 53.050 0.270 0.000 0.773 521 N CB 2.795 41.392 38.487 0.183 0.000 1.490 521 N HN 0.367 nan 8.380 nan 0.000 0.486 522 L N 1.080 122.168 121.223 -0.226 0.000 2.431 522 L HA 0.602 4.920 4.340 -0.037 0.000 0.266 522 L C -1.153 175.555 176.870 -0.269 0.000 0.978 522 L CA -0.328 54.159 54.840 -0.588 0.000 0.822 522 L CB 2.023 43.147 42.059 -1.557 0.000 1.310 522 L HN 0.655 nan 8.230 nan 0.000 0.409 523 T N -0.190 114.259 114.554 -0.175 0.000 2.809 523 T HA 0.472 4.800 4.350 -0.037 0.000 0.284 523 T C -0.387 174.268 174.700 -0.075 0.000 0.992 523 T CA -0.843 61.202 62.100 -0.092 0.000 0.957 523 T CB 1.398 70.235 68.868 -0.053 0.000 0.942 523 T HN 0.574 nan 8.240 nan 0.000 0.439 524 E N 2.783 122.952 120.200 -0.052 0.000 2.414 524 E HA 0.347 4.675 4.350 -0.037 0.000 0.263 524 E C 0.249 176.849 176.600 0.000 0.000 1.000 524 E CA 0.137 56.531 56.400 -0.010 0.000 0.914 524 E CB 0.777 30.478 29.700 0.003 0.000 0.948 524 E HN 0.847 nan 8.360 nan 0.000 0.444 525 I N -1.471 119.115 120.570 0.027 0.000 2.918 525 I HA 0.419 4.567 4.170 -0.037 0.000 0.301 525 I C -0.626 175.472 176.117 -0.031 0.000 1.312 525 I CA -1.004 60.288 61.300 -0.012 0.000 1.007 525 I CB 2.333 40.309 38.000 -0.041 0.000 1.281 525 I HN 0.043 nan 8.210 nan 0.000 0.440 526 E N 3.728 123.874 120.200 -0.091 0.000 2.222 526 E HA 0.419 4.747 4.350 -0.037 0.000 0.267 526 E C -2.085 174.358 176.600 -0.262 0.000 0.963 526 E CA -2.002 54.296 56.400 -0.171 0.000 0.837 526 E CB 1.824 31.485 29.700 -0.066 0.000 1.183 526 E HN 0.471 nan 8.360 nan 0.000 0.403 527 P HA -0.113 nan 4.420 nan 0.000 0.219 527 P C -0.258 176.964 177.300 -0.131 0.000 1.146 527 P CA 1.029 63.972 63.100 -0.261 0.000 0.808 527 P CB 0.314 31.862 31.700 -0.255 0.000 0.779 528 D N 0.663 121.002 120.400 -0.102 0.000 2.338 528 D HA 0.228 4.846 4.640 -0.037 0.000 0.255 528 D C 1.408 177.675 176.300 -0.055 0.000 1.237 528 D CA 0.670 54.636 54.000 -0.057 0.000 0.883 528 D CB 0.034 40.809 40.800 -0.042 0.000 1.087 528 D HN 0.138 nan 8.370 nan 0.000 0.485 529 G N 2.756 111.531 108.800 -0.041 0.000 2.153 529 G HA2 -0.301 3.637 3.960 -0.037 0.000 0.252 529 G HA3 -0.301 3.637 3.960 -0.037 0.000 0.252 529 G C 1.174 175.998 174.900 -0.126 0.000 0.994 529 G CA 0.325 45.384 45.100 -0.069 0.000 0.698 529 G HN 0.640 nan 8.290 nan 0.000 0.521 530 G N 0.326 109.051 108.800 -0.126 0.000 2.404 530 G HA2 0.261 4.199 3.960 -0.037 0.000 0.214 530 G HA3 0.261 4.199 3.960 -0.037 0.000 0.214 530 G C 2.018 176.812 174.900 -0.178 0.000 1.189 530 G CA 2.314 47.333 45.100 -0.136 0.000 0.789 530 G HN 1.504 nan 8.290 nan 0.000 0.533 531 A N 1.011 123.686 122.820 -0.242 0.000 1.908 531 A HA -0.114 4.184 4.320 -0.037 0.000 0.218 531 A C 2.325 179.635 177.584 -0.457 0.000 1.181 531 A CA 2.379 54.212 52.037 -0.340 0.000 0.627 531 A CB -0.485 18.240 19.000 -0.459 0.000 0.818 531 A HN 0.340 nan 8.150 nan 0.000 0.445 532 R N -0.180 119.895 120.500 -0.708 0.000 2.096 532 R HA -0.163 4.154 4.340 -0.037 0.000 0.240 532 R C 2.204 178.399 176.300 -0.175 0.000 1.139 532 R CA 2.240 58.124 56.100 -0.361 0.000 0.952 532 R CB -0.588 29.585 30.300 -0.212 0.000 0.854 532 R HN 0.479 nan 8.270 nan 0.000 0.436 533 R N -0.609 119.795 120.500 -0.160 0.000 2.080 533 R HA -0.074 4.244 4.340 -0.037 0.000 0.236 533 R C 2.203 178.449 176.300 -0.091 0.000 1.137 533 R CA 1.864 57.901 56.100 -0.106 0.000 0.943 533 R CB -0.609 29.636 30.300 -0.093 0.000 0.846 533 R HN 0.144 nan 8.270 nan 0.000 0.431 534 V N 0.703 120.563 119.914 -0.091 0.000 2.324 534 V HA -0.321 3.777 4.120 -0.037 0.000 0.250 534 V C 2.316 178.390 176.094 -0.035 0.000 1.060 534 V CA 2.100 64.364 62.300 -0.060 0.000 1.042 534 V CB -0.906 30.891 31.823 -0.044 0.000 0.650 534 V HN 0.562 nan 8.190 nan 0.000 0.450 535 A N -0.547 122.256 122.820 -0.028 0.000 1.933 535 A HA -0.147 4.151 4.320 -0.037 0.000 0.218 535 A C 2.203 179.798 177.584 0.019 0.000 1.175 535 A CA 1.798 53.858 52.037 0.039 0.000 0.628 535 A CB -0.488 18.503 19.000 -0.015 0.000 0.814 535 A HN 0.530 nan 8.150 nan 0.000 0.444 536 L N -1.338 119.849 121.223 -0.059 0.000 2.156 536 L HA -0.132 4.186 4.340 -0.037 0.000 0.208 536 L C 2.794 179.638 176.870 -0.043 0.000 1.095 536 L CA 1.069 55.866 54.840 -0.072 0.000 0.770 536 L CB -0.413 41.594 42.059 -0.087 0.000 0.914 536 L HN 0.407 nan 8.230 nan 0.000 0.439 537 M N -1.041 118.524 119.600 -0.059 0.000 2.117 537 M HA -0.188 4.270 4.480 -0.037 0.000 0.262 537 M C 2.302 178.542 176.300 -0.101 0.000 1.065 537 M CA 1.376 56.614 55.300 -0.104 0.000 1.114 537 M CB -0.326 32.198 32.600 -0.127 0.000 1.361 537 M HN 0.075 nan 8.290 nan 0.000 0.408 538 V N 0.203 120.104 119.914 -0.022 0.000 2.261 538 V HA -0.301 3.797 4.120 -0.037 0.000 0.246 538 V C 2.374 178.512 176.094 0.074 0.000 1.047 538 V CA 2.166 64.462 62.300 -0.005 0.000 1.015 538 V CB -0.820 31.028 31.823 0.040 0.000 0.642 538 V HN 0.476 nan 8.190 nan 0.000 0.446 539 R N 0.362 121.049 120.500 0.312 0.000 2.096 539 R HA -0.258 4.060 4.340 -0.037 0.000 0.240 539 R C 2.339 178.683 176.300 0.074 0.000 1.139 539 R CA 2.256 58.539 56.100 0.305 0.000 0.952 539 R CB -0.443 29.952 30.300 0.158 0.000 0.854 539 R HN 0.658 nan 8.270 nan 0.000 0.436 540 E N 0.213 120.411 120.200 -0.003 0.000 2.401 540 E HA -0.161 4.167 4.350 -0.037 0.000 0.199 540 E C 0.854 177.398 176.600 -0.093 0.000 1.023 540 E CA 0.759 57.125 56.400 -0.056 0.000 0.859 540 E CB 0.086 29.732 29.700 -0.090 0.000 0.780 540 E HN 0.480 nan 8.360 nan 0.000 0.523 541 L N -0.953 120.207 121.223 -0.106 0.000 2.857 541 L HA 0.337 4.655 4.340 -0.037 0.000 0.249 541 L C 1.098 177.923 176.870 -0.075 0.000 1.172 541 L CA 0.301 55.060 54.840 -0.135 0.000 0.980 541 L CB 0.917 42.837 42.059 -0.232 0.000 1.299 541 L HN 0.292 nan 8.230 nan 0.000 0.535 542 G N -0.591 108.181 108.800 -0.046 0.000 2.184 542 G HA2 -0.030 3.908 3.960 -0.037 0.000 0.206 542 G HA3 -0.030 3.908 3.960 -0.037 0.000 0.206 542 G C 0.576 175.428 174.900 -0.079 0.000 0.995 542 G CA -0.190 44.887 45.100 -0.038 0.000 0.651 542 G HN 0.820 nan 8.290 nan 0.000 0.511 543 G N -0.897 107.818 108.800 -0.142 0.000 2.712 543 G HA2 0.223 4.161 3.960 -0.037 0.000 0.683 543 G HA3 0.223 4.161 3.960 -0.037 0.000 0.683 543 G C -1.032 173.564 174.900 -0.505 0.000 1.320 543 G CA 0.152 44.988 45.100 -0.439 0.000 0.847 543 G HN 0.560 nan 8.290 nan 0.000 0.553 544 P HA -0.061 nan 4.420 nan 0.000 0.218 544 P C 1.843 179.033 177.300 -0.182 0.000 1.146 544 P CA 2.296 65.147 63.100 -0.414 0.000 0.820 544 P CB -0.058 31.438 31.700 -0.340 0.000 0.778 545 G N -1.170 107.539 108.800 -0.152 0.000 2.813 545 G HA2 0.084 4.021 3.960 -0.037 0.000 0.209 545 G HA3 0.084 4.021 3.960 -0.037 0.000 0.209 545 G C 1.211 176.096 174.900 -0.025 0.000 1.150 545 G CA 0.604 45.673 45.100 -0.052 0.000 0.785 545 G HN 0.347 nan 8.290 nan 0.000 0.535 546 A N -0.566 122.218 122.820 -0.060 0.000 2.431 546 A HA 0.633 4.931 4.320 -0.037 0.000 0.239 546 A C 0.019 177.596 177.584 -0.011 0.000 1.230 546 A CA 0.117 52.145 52.037 -0.016 0.000 0.928 546 A CB 0.602 19.587 19.000 -0.024 0.000 1.006 546 A HN 0.737 nan 8.150 nan 0.000 0.520 547 V N -0.070 119.804 119.914 -0.067 0.000 2.852 547 V HA 0.517 4.615 4.120 -0.037 0.000 0.300 547 V C -2.051 173.924 176.094 -0.199 0.000 1.205 547 V CA -0.570 61.678 62.300 -0.086 0.000 0.940 547 V CB 2.078 33.844 31.823 -0.095 0.000 1.047 547 V HN 0.369 nan 8.190 nan 0.000 0.429 548 Q N 4.177 123.781 119.800 -0.326 0.000 2.257 548 Q HA 0.674 4.992 4.340 -0.037 0.000 0.255 548 Q C -1.333 174.431 176.000 -0.393 0.000 0.920 548 Q CA -0.188 55.246 55.803 -0.615 0.000 0.927 548 Q CB 1.909 29.686 28.738 -1.602 0.000 1.229 548 Q HN 0.718 nan 8.270 nan 0.000 0.433 549 V N 6.066 125.805 119.914 -0.291 0.000 2.439 549 V HA 0.450 4.548 4.120 -0.037 0.000 0.282 549 V C -0.263 175.747 176.094 -0.140 0.000 1.039 549 V CA -0.534 61.672 62.300 -0.157 0.000 0.913 549 V CB 1.046 32.826 31.823 -0.073 0.000 0.983 549 V HN 0.750 nan 8.190 nan 0.000 0.460 550 L N 4.125 125.309 121.223 -0.065 0.000 2.362 550 L HA 0.759 5.077 4.340 -0.037 0.000 0.271 550 L C -0.192 176.690 176.870 0.020 0.000 1.002 550 L CA -0.254 54.580 54.840 -0.011 0.000 0.818 550 L CB 2.385 44.474 42.059 0.051 0.000 1.298 550 L HN 0.666 nan 8.230 nan 0.000 0.420 551 T N 1.025 115.581 114.554 0.002 0.000 2.903 551 T HA 0.476 4.804 4.350 -0.037 0.000 0.299 551 T C -2.402 172.230 174.700 -0.112 0.000 1.093 551 T CA -1.592 60.470 62.100 -0.063 0.000 1.002 551 T CB 2.238 71.109 68.868 0.005 0.000 1.127 551 T HN 0.232 nan 8.240 nan 0.000 0.488 552 P HA 0.204 nan 4.420 nan 0.000 0.224 552 P C 0.063 177.321 177.300 -0.070 0.000 1.157 552 P CA 0.866 63.854 63.100 -0.185 0.000 0.799 552 P CB 0.195 31.706 31.700 -0.316 0.000 0.809 553 M N -2.440 117.120 119.600 -0.067 0.000 2.761 553 M HA 0.406 4.864 4.480 -0.037 0.000 0.305 553 M C 1.023 177.363 176.300 0.068 0.000 1.235 553 M CA -0.755 54.570 55.300 0.040 0.000 0.850 553 M CB 2.425 35.093 32.600 0.114 0.000 1.744 553 M HN -0.383 nan 8.290 nan 0.000 0.480 554 R N 0.078 120.617 120.500 0.066 0.000 2.090 554 R HA 0.161 4.479 4.340 -0.037 0.000 0.219 554 R C 0.173 176.526 176.300 0.088 0.000 1.100 554 R CA 0.544 56.688 56.100 0.074 0.000 0.991 554 R CB 0.069 30.402 30.300 0.056 0.000 0.893 554 R HN 0.400 nan 8.270 nan 0.000 0.443 555 K N 0.612 121.058 120.400 0.077 0.000 2.177 555 K HA 0.511 4.809 4.320 -0.037 0.000 0.238 555 K C 0.456 177.098 176.600 0.070 0.000 1.015 555 K CA 0.024 56.350 56.287 0.065 0.000 0.922 555 K CB 0.876 33.401 32.500 0.041 0.000 1.127 555 K HN 0.282 nan 8.250 nan 0.000 0.469 556 G N 0.345 109.161 108.800 0.028 0.000 2.662 556 G HA2 -0.132 3.806 3.960 -0.037 0.000 0.686 556 G HA3 -0.132 3.806 3.960 -0.037 0.000 0.686 556 G C -2.234 172.657 174.900 -0.014 0.000 1.271 556 G CA -0.781 44.319 45.100 0.000 0.000 0.816 556 G HN 0.321 nan 8.290 nan 0.000 0.608 557 P HA 0.027 nan 4.420 nan 0.000 0.218 557 P C 1.428 178.792 177.300 0.107 0.000 1.148 557 P CA 1.092 64.163 63.100 -0.049 0.000 0.822 557 P CB 0.078 31.723 31.700 -0.091 0.000 0.784 558 L N -1.984 119.269 121.223 0.050 0.000 3.017 558 L HA 0.368 4.686 4.340 -0.037 0.000 0.255 558 L C 1.050 178.085 176.870 0.275 0.000 1.247 558 L CA -0.683 54.227 54.840 0.117 0.000 1.038 558 L CB 0.108 42.144 42.059 -0.038 0.000 1.380 558 L HN -0.071 nan 8.230 nan 0.000 0.548 559 G N -0.725 108.206 108.800 0.218 0.000 2.502 559 G HA2 0.271 4.209 3.960 -0.037 0.000 0.305 559 G HA3 0.271 4.209 3.960 -0.037 0.000 0.305 559 G C 0.653 175.657 174.900 0.173 0.000 1.190 559 G CA -0.529 44.690 45.100 0.199 0.000 0.933 559 G HN 0.054 nan 8.290 nan 0.000 0.503 560 M N -0.255 119.424 119.600 0.132 0.000 2.149 560 M HA -0.117 4.341 4.480 -0.037 0.000 0.261 560 M C 1.596 177.982 176.300 0.144 0.000 1.064 560 M CA 1.834 57.205 55.300 0.119 0.000 1.102 560 M CB -0.156 32.498 32.600 0.090 0.000 1.369 560 M HN 0.511 nan 8.290 nan 0.000 0.408 561 D N -0.920 119.570 120.400 0.150 0.000 2.117 561 D HA -0.201 4.417 4.640 -0.037 0.000 0.197 561 D C 1.915 178.360 176.300 0.242 0.000 0.987 561 D CA 1.278 55.378 54.000 0.167 0.000 0.829 561 D CB -0.585 40.295 40.800 0.133 0.000 0.961 561 D HN 0.588 nan 8.370 nan 0.000 0.460 562 H N -0.071 119.079 119.070 0.133 0.000 2.436 562 H HA 0.086 4.620 4.556 -0.037 0.000 0.294 562 H C 2.210 177.703 175.328 0.275 0.000 1.048 562 H CA 0.294 56.450 56.048 0.181 0.000 1.353 562 H CB 0.234 30.071 29.762 0.124 0.000 1.414 562 H HN 0.067 nan 8.280 nan 0.000 0.536 563 L N 0.316 121.656 121.223 0.195 0.000 2.093 563 L HA -0.184 4.134 4.340 -0.037 0.000 0.208 563 L C 2.176 179.138 176.870 0.152 0.000 1.085 563 L CA 1.215 56.130 54.840 0.126 0.000 0.755 563 L CB -0.391 41.736 42.059 0.113 0.000 0.904 563 L HN 0.332 nan 8.230 nan 0.000 0.435 564 N N -1.169 117.645 118.700 0.189 0.000 2.084 564 N HA -0.270 4.448 4.740 -0.037 0.000 0.190 564 N C 1.864 177.493 175.510 0.199 0.000 1.030 564 N CA 1.318 54.508 53.050 0.234 0.000 0.849 564 N CB -0.197 38.422 38.487 0.219 0.000 1.012 564 N HN 0.228 nan 8.380 nan 0.000 0.423 565 Y N 1.601 121.932 120.300 0.052 0.000 2.053 565 Y HA -0.328 4.200 4.550 -0.037 0.000 0.277 565 Y C 2.462 178.274 175.900 -0.147 0.000 1.159 565 Y CA 1.830 59.902 58.100 -0.047 0.000 1.125 565 Y CB -0.507 37.904 38.460 -0.082 0.000 0.969 565 Y HN 0.252 nan 8.280 nan 0.000 0.492 566 H N -0.985 118.080 119.070 -0.009 0.000 2.421 566 H HA -0.141 4.393 4.556 -0.037 0.000 0.298 566 H C 2.157 177.372 175.328 -0.189 0.000 1.087 566 H CA 1.640 57.609 56.048 -0.131 0.000 1.330 566 H CB -0.073 29.617 29.762 -0.119 0.000 1.388 566 H HN 0.332 nan 8.280 nan 0.000 0.526 567 L N 0.998 122.212 121.223 -0.016 0.000 2.056 567 L HA -0.142 4.176 4.340 -0.037 0.000 0.207 567 L C 2.726 179.407 176.870 -0.315 0.000 1.078 567 L CA 1.388 56.178 54.840 -0.082 0.000 0.749 567 L CB -0.934 41.066 42.059 -0.098 0.000 0.901 567 L HN 0.267 nan 8.230 nan 0.000 0.433 568 Q N -0.844 118.765 119.800 -0.317 0.000 2.046 568 Q HA -0.190 4.128 4.340 -0.037 0.000 0.200 568 Q C 2.167 177.999 176.000 -0.279 0.000 0.975 568 Q CA 1.746 57.395 55.803 -0.258 0.000 0.836 568 Q CB -0.037 28.685 28.738 -0.026 0.000 0.896 568 Q HN 0.483 nan 8.270 nan 0.000 0.428 569 A N 1.114 123.689 122.820 -0.408 0.000 1.978 569 A HA -0.161 4.137 4.320 -0.037 0.000 0.220 569 A C 1.957 179.344 177.584 -0.330 0.000 1.170 569 A CA 1.110 52.896 52.037 -0.418 0.000 0.636 569 A CB -0.579 18.061 19.000 -0.599 0.000 0.810 569 A HN 0.520 nan 8.150 nan 0.000 0.448 570 L N -1.965 119.030 121.223 -0.380 0.000 2.162 570 L HA 0.122 4.440 4.340 -0.037 0.000 0.205 570 L C 1.698 178.156 176.870 -0.685 0.000 1.086 570 L CA 1.801 56.308 54.840 -0.555 0.000 0.778 570 L CB -0.646 40.972 42.059 -0.736 0.000 0.928 570 L HN 0.444 nan 8.230 nan 0.000 0.446 571 F N -0.770 119.032 119.950 -0.247 0.000 2.731 571 F HA 0.180 4.685 4.527 -0.037 0.000 0.298 571 F C 1.329 177.037 175.800 -0.153 0.000 1.106 571 F CA 0.023 57.900 58.000 -0.206 0.000 1.329 571 F CB 0.186 39.029 39.000 -0.263 0.000 1.100 571 F HN 0.155 nan 8.300 nan 0.000 0.592 572 N N 0.978 119.658 118.700 -0.034 0.000 2.664 572 N HA 0.143 4.861 4.740 -0.037 0.000 0.287 572 N C -2.833 172.637 175.510 -0.066 0.000 1.869 572 N CA -1.436 51.607 53.050 -0.011 0.000 0.832 572 N CB 0.905 39.428 38.487 0.060 0.000 1.293 572 N HN -0.196 nan 8.380 nan 0.000 0.498 573 P HA 0.216 nan 4.420 nan 0.000 0.267 573 P C 0.456 177.709 177.300 -0.078 0.000 1.200 573 P CA 0.930 63.961 63.100 -0.116 0.000 0.772 573 P CB 1.613 33.242 31.700 -0.119 0.000 0.855 574 G N 2.901 111.655 108.800 -0.077 0.000 2.295 574 G HA2 -0.069 3.869 3.960 -0.037 0.000 0.155 574 G HA3 -0.069 3.869 3.960 -0.037 0.000 0.155 574 G C -1.048 173.828 174.900 -0.040 0.000 1.307 574 G CA -0.549 44.521 45.100 -0.052 0.000 1.140 574 G HN 0.445 nan 8.290 nan 0.000 0.470 575 E N 1.563 121.745 120.200 -0.029 0.000 3.125 575 E HA 0.420 4.748 4.350 -0.037 0.000 0.304 575 E C 1.060 177.650 176.600 -0.016 0.000 1.207 575 E CA 0.393 56.781 56.400 -0.020 0.000 1.303 575 E CB -0.951 28.738 29.700 -0.018 0.000 1.075 575 E HN 1.808 nan 8.360 nan 0.000 0.473 576 G N 1.441 110.232 108.800 -0.014 0.000 2.629 576 G HA2 -0.111 3.827 3.960 -0.037 0.000 0.334 576 G HA3 -0.111 3.827 3.960 -0.037 0.000 0.334 576 G C 0.661 175.555 174.900 -0.009 0.000 0.169 576 G CA 0.246 45.341 45.100 -0.008 0.000 1.174 576 G HN 0.576 nan 8.290 nan 0.000 0.506 577 G N 0.180 108.972 108.800 -0.013 0.000 2.666 577 G HA2 0.548 4.486 3.960 -0.037 0.000 0.207 577 G HA3 0.548 4.486 3.960 -0.037 0.000 0.207 577 G C 0.237 175.125 174.900 -0.020 0.000 1.481 577 G CA -0.145 44.944 45.100 -0.017 0.000 1.071 577 G HN 0.976 nan 8.290 nan 0.000 0.572 578 V N 1.227 121.122 119.914 -0.031 0.000 2.488 578 V HA 0.250 4.348 4.120 -0.037 0.000 0.277 578 V C 0.699 176.755 176.094 -0.064 0.000 1.046 578 V CA -0.397 61.878 62.300 -0.041 0.000 0.986 578 V CB 0.886 32.681 31.823 -0.047 0.000 0.989 578 V HN 0.443 nan 8.190 nan 0.000 0.475 579 R N 4.421 124.879 120.500 -0.071 0.000 2.537 579 R HA 0.442 4.760 4.340 -0.037 0.000 0.280 579 R C 0.019 176.169 176.300 -0.249 0.000 1.058 579 R CA 0.051 56.087 56.100 -0.107 0.000 1.057 579 R CB 0.582 30.844 30.300 -0.063 0.000 0.973 579 R HN 0.827 nan 8.270 nan 0.000 0.438 580 I N -1.298 119.109 120.570 -0.271 0.000 3.971 580 I HA 0.481 4.629 4.170 -0.037 0.000 0.253 580 I C 1.196 177.062 176.117 -0.418 0.000 1.103 580 I CA -0.852 60.192 61.300 -0.427 0.000 1.343 580 I CB 0.306 38.175 38.000 -0.218 0.000 1.364 580 I HN 0.463 nan 8.210 nan 0.000 0.444 581 A N 0.214 122.886 122.820 -0.247 0.000 1.863 581 A HA -0.093 4.205 4.320 -0.037 0.000 0.218 581 A C 0.799 178.401 177.584 0.031 0.000 1.233 581 A CA 1.740 53.762 52.037 -0.025 0.000 0.655 581 A CB -0.788 18.233 19.000 0.035 0.000 0.839 581 A HN 0.769 nan 8.150 nan 0.000 0.454 582 E N -1.508 118.706 120.200 0.024 0.000 2.234 582 E HA 0.485 4.813 4.350 -0.037 0.000 0.266 582 E C 0.361 176.994 176.600 0.054 0.000 0.877 582 E CA 0.293 56.727 56.400 0.057 0.000 0.758 582 E CB 1.075 30.822 29.700 0.078 0.000 1.170 582 E HN 1.098 nan 8.360 nan 0.000 0.415 583 G N 3.158 111.999 108.800 0.068 0.000 2.645 583 G HA2 -0.244 3.694 3.960 -0.037 0.000 0.239 583 G HA3 -0.244 3.694 3.960 -0.037 0.000 0.239 583 G C -0.327 174.590 174.900 0.027 0.000 1.331 583 G CA 0.284 45.435 45.100 0.085 0.000 0.890 583 G HN 0.692 nan 8.290 nan 0.000 0.572 584 E N -0.919 119.297 120.200 0.026 0.000 2.393 584 E HA 0.777 5.105 4.350 -0.037 0.000 0.265 584 E C -0.247 176.345 176.600 -0.014 0.000 0.941 584 E CA -0.734 55.659 56.400 -0.011 0.000 0.801 584 E CB 1.953 31.651 29.700 -0.004 0.000 1.313 584 E HN 1.817 nan 8.360 nan 0.000 0.435 585 A N 1.136 123.936 122.820 -0.033 0.000 2.350 585 A HA 0.700 4.998 4.320 -0.037 0.000 0.324 585 A C -0.722 176.844 177.584 -0.029 0.000 1.118 585 A CA -0.799 51.218 52.037 -0.034 0.000 0.783 585 A CB 1.114 20.080 19.000 -0.057 0.000 1.236 585 A HN 0.571 nan 8.150 nan 0.000 0.457 586 R N 1.929 122.418 120.500 -0.019 0.000 2.795 586 R HA 0.528 4.846 4.340 -0.037 0.000 0.275 586 R C -2.886 173.403 176.300 -0.020 0.000 0.981 586 R CA -2.163 53.926 56.100 -0.018 0.000 0.917 586 R CB 2.200 32.494 30.300 -0.010 0.000 1.202 586 R HN 0.530 nan 8.270 nan 0.000 0.469 587 P HA -0.132 nan 4.420 nan 0.000 0.264 587 P C 0.519 177.812 177.300 -0.012 0.000 1.183 587 P CA 1.183 64.266 63.100 -0.029 0.000 0.763 587 P CB 0.660 32.344 31.700 -0.027 0.000 0.807 588 G N 2.100 110.889 108.800 -0.018 0.000 2.254 588 G HA2 -0.178 3.760 3.960 -0.037 0.000 0.225 588 G HA3 -0.178 3.760 3.960 -0.037 0.000 0.225 588 G C -0.003 174.917 174.900 0.033 0.000 1.003 588 G CA -0.152 44.953 45.100 0.009 0.000 0.622 588 G HN 0.529 nan 8.290 nan 0.000 0.507 589 D N 1.713 122.127 120.400 0.023 0.000 2.423 589 D HA 0.466 5.084 4.640 -0.037 0.000 0.238 589 D C 0.583 176.794 176.300 -0.148 0.000 1.142 589 D CA 0.816 54.821 54.000 0.008 0.000 0.884 589 D CB 0.892 41.681 40.800 -0.018 0.000 1.199 589 D HN 0.150 nan 8.370 nan 0.000 0.438 590 T N 1.237 115.574 114.554 -0.362 0.000 2.806 590 T HA 0.434 4.762 4.350 -0.037 0.000 0.290 590 T C 0.100 174.599 174.700 -0.335 0.000 0.966 590 T CA -0.578 61.323 62.100 -0.332 0.000 1.060 590 T CB 1.135 69.781 68.868 -0.368 0.000 0.927 590 T HN -0.028 nan 8.240 nan 0.000 0.485 591 V N 3.430 123.233 119.914 -0.185 0.000 2.864 591 V HA 0.607 4.705 4.120 -0.037 0.000 0.314 591 V C -0.461 175.658 176.094 0.042 0.000 1.073 591 V CA -0.762 61.483 62.300 -0.092 0.000 0.956 591 V CB 2.321 34.095 31.823 -0.083 0.000 1.023 591 V HN 0.684 nan 8.190 nan 0.000 0.435 592 V N 2.638 122.594 119.914 0.070 0.000 2.487 592 V HA 0.408 4.506 4.120 -0.037 0.000 0.298 592 V C -0.306 175.850 176.094 0.104 0.000 1.028 592 V CA -0.777 61.586 62.300 0.105 0.000 0.860 592 V CB 1.633 33.489 31.823 0.056 0.000 0.991 592 V HN 0.916 nan 8.190 nan 0.000 0.427 593 Q N 2.783 122.623 119.800 0.067 0.000 2.297 593 Q HA 0.277 4.595 4.340 -0.037 0.000 0.267 593 Q C 0.932 176.914 176.000 -0.031 0.000 1.006 593 Q CA 0.819 56.583 55.803 -0.065 0.000 0.896 593 Q CB 1.385 29.931 28.738 -0.320 0.000 1.186 593 Q HN 0.995 nan 8.270 nan 0.000 0.392 594 T N 0.015 114.560 114.554 -0.016 0.000 2.975 594 T HA 0.394 4.722 4.350 -0.037 0.000 0.257 594 T C 0.102 174.798 174.700 -0.007 0.000 1.003 594 T CA -0.245 61.857 62.100 0.002 0.000 0.932 594 T CB 0.377 69.260 68.868 0.024 0.000 1.087 594 T HN 0.329 nan 8.240 nan 0.000 0.512 595 K N 1.424 121.809 120.400 -0.025 0.000 2.426 595 K HA 0.522 4.820 4.320 -0.037 0.000 0.251 595 K C -1.215 175.345 176.600 -0.066 0.000 0.941 595 K CA -0.735 55.539 56.287 -0.021 0.000 0.808 595 K CB 1.373 33.879 32.500 0.010 0.000 1.265 595 K HN -0.046 nan 8.250 nan 0.000 0.432 596 N N 1.989 120.658 118.700 -0.050 0.000 2.497 596 N HA 0.011 4.729 4.740 -0.037 0.000 0.268 596 N C -1.129 174.243 175.510 -0.231 0.000 1.171 596 N CA 0.240 53.200 53.050 -0.149 0.000 0.948 596 N CB 0.802 39.216 38.487 -0.121 0.000 1.069 596 N HN 0.476 nan 8.380 nan 0.000 0.460 597 D N 2.177 122.322 120.400 -0.425 0.000 2.446 597 D HA 0.143 4.761 4.640 -0.037 0.000 0.251 597 D C 0.078 176.126 176.300 -0.421 0.000 1.137 597 D CA -0.488 53.329 54.000 -0.305 0.000 0.890 597 D CB 0.170 40.809 40.800 -0.267 0.000 1.071 597 D HN 0.331 nan 8.370 nan 0.000 0.528 598 Y N 2.322 122.598 120.300 -0.041 0.000 2.373 598 Y HA -0.071 4.458 4.550 -0.034 0.000 0.293 598 Y C 1.926 177.816 175.900 -0.017 0.000 1.129 598 Y CA 0.574 58.687 58.100 0.023 0.000 1.226 598 Y CB -0.163 38.367 38.460 0.116 0.000 1.000 598 Y HN 0.341 nan 8.280 nan 0.000 0.549 599 N N 0.643 119.406 118.700 0.104 0.000 2.007 599 N HA -0.200 4.518 4.740 -0.037 0.000 0.197 599 N C 1.107 176.618 175.510 0.002 0.000 1.050 599 N CA 2.061 55.145 53.050 0.057 0.000 0.856 599 N CB -0.550 37.962 38.487 0.042 0.000 1.050 599 N HN 0.364 nan 8.380 nan 0.000 0.423 600 N N 0.377 119.040 118.700 -0.063 0.000 2.422 600 N HA 0.080 4.798 4.740 -0.037 0.000 0.181 600 N C -0.754 174.648 175.510 -0.181 0.000 1.080 600 N CA 0.185 53.184 53.050 -0.086 0.000 0.893 600 N CB 0.252 38.697 38.487 -0.070 0.000 0.973 600 N HN 0.218 nan 8.380 nan 0.000 0.456 601 E N -0.180 119.824 120.200 -0.327 0.000 2.358 601 E HA -0.182 4.146 4.350 -0.037 0.000 0.246 601 E C -1.023 174.994 176.600 -0.972 0.000 1.127 601 E CA 0.231 56.259 56.400 -0.620 0.000 0.726 601 E CB -1.611 27.993 29.700 -0.160 0.000 1.272 601 E HN 0.448 nan 8.360 nan 0.000 0.390 602 I N 1.111 121.052 120.570 -1.047 0.000 2.355 602 I HA 0.385 4.533 4.170 -0.037 0.000 0.288 602 I C 0.179 175.695 176.117 -1.002 0.000 0.999 602 I CA -0.586 60.172 61.300 -0.905 0.000 1.163 602 I CB 0.580 38.065 38.000 -0.859 0.000 1.316 602 I HN -0.066 nan 8.210 nan 0.000 0.454 603 F N 3.202 122.978 119.950 -0.290 0.000 2.470 603 F HA 0.356 4.862 4.527 -0.035 0.000 0.329 603 F C 0.922 176.605 175.800 -0.195 0.000 1.072 603 F CA -1.045 56.806 58.000 -0.247 0.000 0.989 603 F CB 0.584 39.471 39.000 -0.188 0.000 1.193 603 F HN 0.421 nan 8.300 nan 0.000 0.481 604 N N 1.392 120.117 118.700 0.041 0.000 2.132 604 N HA 0.069 4.787 4.740 -0.037 0.000 0.280 604 N C 0.779 176.303 175.510 0.024 0.000 1.318 604 N CA 1.482 54.537 53.050 0.007 0.000 0.822 604 N CB 0.367 38.866 38.487 0.020 0.000 1.058 604 N HN 0.874 nan 8.380 nan 0.000 0.489 605 G N 1.571 110.378 108.800 0.012 0.000 2.179 605 G HA2 -0.214 3.724 3.960 -0.037 0.000 0.220 605 G HA3 -0.214 3.724 3.960 -0.037 0.000 0.220 605 G C 0.014 174.938 174.900 0.039 0.000 0.990 605 G CA 0.267 45.389 45.100 0.037 0.000 0.646 605 G HN 0.731 nan 8.290 nan 0.000 0.517 606 T N 2.156 116.711 114.554 0.002 0.000 2.780 606 T HA 0.589 4.917 4.350 -0.037 0.000 0.294 606 T C 0.699 175.481 174.700 0.137 0.000 0.949 606 T CA -0.201 61.914 62.100 0.026 0.000 1.074 606 T CB 1.473 70.284 68.868 -0.095 0.000 0.910 606 T HN 0.302 nan 8.240 nan 0.000 0.501 607 L N 2.808 124.134 121.223 0.172 0.000 2.371 607 L HA 0.651 4.969 4.340 -0.037 0.000 0.272 607 L C 0.974 178.003 176.870 0.266 0.000 1.124 607 L CA -0.312 54.639 54.840 0.186 0.000 0.816 607 L CB 0.806 42.931 42.059 0.111 0.000 1.129 607 L HN 0.755 nan 8.230 nan 0.000 0.448 608 G N 2.966 111.844 108.800 0.129 0.000 2.680 608 G HA2 0.646 4.584 3.960 -0.037 0.000 0.290 608 G HA3 0.646 4.584 3.960 -0.037 0.000 0.290 608 G C -1.480 173.273 174.900 -0.246 0.000 1.355 608 G CA -0.515 44.459 45.100 -0.211 0.000 0.903 608 G HN 0.308 nan 8.290 nan 0.000 0.474 609 M N 1.565 120.982 119.600 -0.305 0.000 2.197 609 M HA 0.345 4.803 4.480 -0.037 0.000 0.301 609 M C -0.534 175.626 176.300 -0.234 0.000 0.987 609 M CA -0.705 54.472 55.300 -0.204 0.000 0.921 609 M CB 1.517 34.042 32.600 -0.125 0.000 1.569 609 M HN 0.216 nan 8.290 nan 0.000 0.431 610 V N 6.428 126.230 119.914 -0.187 0.000 2.450 610 V HA 0.012 4.110 4.120 -0.037 0.000 0.281 610 V C 1.489 177.516 176.094 -0.112 0.000 1.019 610 V CA 0.276 62.480 62.300 -0.160 0.000 1.062 610 V CB 0.140 31.894 31.823 -0.115 0.000 0.979 610 V HN 0.860 nan 8.190 nan 0.000 0.477 611 L N 4.390 125.546 121.223 -0.112 0.000 2.068 611 L HA 0.124 4.442 4.340 -0.037 0.000 0.204 611 L C 1.053 177.890 176.870 -0.055 0.000 1.076 611 L CA 1.131 55.925 54.840 -0.076 0.000 0.753 611 L CB -0.083 41.932 42.059 -0.073 0.000 0.910 611 L HN 0.775 nan 8.230 nan 0.000 0.439 612 K N -0.737 119.630 120.400 -0.056 0.000 2.578 612 K HA 0.642 4.940 4.320 -0.037 0.000 0.269 612 K C -1.684 174.891 176.600 -0.041 0.000 0.941 612 K CA -0.745 55.518 56.287 -0.041 0.000 0.847 612 K CB 2.075 34.556 32.500 -0.031 0.000 1.397 612 K HN -0.180 nan 8.250 nan 0.000 0.422 613 A N 2.609 125.410 122.820 -0.032 0.000 2.363 613 A HA 0.432 4.730 4.320 -0.037 0.000 0.296 613 A C -1.269 176.303 177.584 -0.020 0.000 1.237 613 A CA -0.660 51.360 52.037 -0.029 0.000 0.773 613 A CB 0.554 19.535 19.000 -0.031 0.000 1.153 613 A HN 0.720 nan 8.150 nan 0.000 0.473 614 E N 2.222 122.413 120.200 -0.017 0.000 2.186 614 E HA 0.517 4.845 4.350 -0.037 0.000 0.255 614 E C 0.901 177.497 176.600 -0.007 0.000 0.881 614 E CA -0.199 56.195 56.400 -0.011 0.000 0.752 614 E CB 1.519 31.213 29.700 -0.009 0.000 1.176 614 E HN 1.229 nan 8.360 nan 0.000 0.421 615 G N 3.606 112.403 108.800 -0.005 0.000 2.889 615 G HA2 -0.413 3.525 3.960 -0.037 0.000 0.308 615 G HA3 -0.413 3.525 3.960 -0.037 0.000 0.308 615 G C 0.626 175.526 174.900 0.000 0.000 1.248 615 G CA 0.255 45.355 45.100 -0.000 0.000 0.982 615 G HN 0.820 nan 8.290 nan 0.000 0.571 616 A N -0.265 122.557 122.820 0.004 0.000 2.594 616 A HA 0.713 5.011 4.320 -0.037 0.000 0.292 616 A C 0.541 178.129 177.584 0.005 0.000 1.026 616 A CA 1.162 53.203 52.037 0.006 0.000 0.983 616 A CB 0.408 19.419 19.000 0.019 0.000 1.233 616 A HN 1.084 nan 8.150 nan 0.000 0.519 617 R N 0.460 120.959 120.500 -0.001 0.000 2.352 617 R HA 0.557 4.875 4.340 -0.037 0.000 0.304 617 R C -1.517 174.775 176.300 -0.013 0.000 1.104 617 R CA -0.408 55.690 56.100 -0.002 0.000 0.991 617 R CB 0.373 30.673 30.300 -0.000 0.000 1.140 617 R HN 0.186 nan 8.270 nan 0.000 0.540 618 L N 4.183 125.395 121.223 -0.018 0.000 2.259 618 L HA 0.440 4.758 4.340 -0.037 0.000 0.288 618 L C -0.521 176.326 176.870 -0.037 0.000 1.051 618 L CA 0.159 54.978 54.840 -0.034 0.000 0.824 618 L CB 1.430 43.463 42.059 -0.043 0.000 1.206 618 L HN 0.725 nan 8.230 nan 0.000 0.429 619 T N 4.427 118.952 114.554 -0.048 0.000 2.744 619 T HA 0.668 4.996 4.350 -0.037 0.000 0.291 619 T C -0.367 174.266 174.700 -0.111 0.000 0.957 619 T CA -0.440 61.627 62.100 -0.056 0.000 1.002 619 T CB 0.498 69.342 68.868 -0.040 0.000 0.919 619 T HN 0.331 nan 8.240 nan 0.000 0.468 620 V N 4.001 123.815 119.914 -0.167 0.000 2.864 620 V HA 0.533 4.631 4.120 -0.037 0.000 0.314 620 V C -0.323 175.547 176.094 -0.373 0.000 1.073 620 V CA -1.036 61.053 62.300 -0.351 0.000 0.956 620 V CB 2.019 33.450 31.823 -0.653 0.000 1.023 620 V HN 0.937 nan 8.190 nan 0.000 0.435 621 D N 1.746 121.905 120.400 -0.402 0.000 2.454 621 D HA 0.356 4.974 4.640 -0.037 0.000 0.225 621 D C -1.132 174.985 176.300 -0.305 0.000 1.081 621 D CA -0.361 53.489 54.000 -0.250 0.000 0.864 621 D CB 0.545 41.261 40.800 -0.140 0.000 1.040 621 D HN 0.244 nan 8.370 nan 0.000 0.517 622 F N 2.501 122.434 119.950 -0.030 0.000 2.384 622 F HA 0.209 4.715 4.527 -0.035 0.000 0.359 622 F C 0.606 176.396 175.800 -0.018 0.000 1.143 622 F CA -0.874 57.108 58.000 -0.030 0.000 1.216 622 F CB 0.178 39.150 39.000 -0.046 0.000 1.512 622 F HN 0.290 nan 8.300 nan 0.000 0.573 623 D N 2.450 122.929 120.400 0.131 0.000 2.735 623 D HA -0.117 4.501 4.640 -0.037 0.000 0.235 623 D C 1.191 177.531 176.300 0.067 0.000 1.175 623 D CA 1.666 55.717 54.000 0.085 0.000 0.683 623 D CB -0.745 40.110 40.800 0.093 0.000 1.008 623 D HN 0.949 nan 8.370 nan 0.000 0.416 624 G N 1.028 109.854 108.800 0.044 0.000 2.320 624 G HA2 -0.421 3.517 3.960 -0.037 0.000 0.242 624 G HA3 -0.421 3.517 3.960 -0.037 0.000 0.242 624 G C 0.399 175.323 174.900 0.041 0.000 1.033 624 G CA 0.213 45.333 45.100 0.033 0.000 0.620 624 G HN 0.675 nan 8.290 nan 0.000 0.517 625 N N 0.966 119.708 118.700 0.071 0.000 2.807 625 N HA 0.391 5.109 4.740 -0.037 0.000 0.259 625 N C 0.463 176.023 175.510 0.084 0.000 1.149 625 N CA -0.339 52.758 53.050 0.078 0.000 1.042 625 N CB 0.219 38.762 38.487 0.094 0.000 1.367 625 N HN 0.173 nan 8.380 nan 0.000 0.516 626 V N 2.809 122.744 119.914 0.036 0.000 2.655 626 V HA 0.139 4.237 4.120 -0.037 0.000 0.300 626 V C 0.430 176.542 176.094 0.030 0.000 1.044 626 V CA 0.099 62.403 62.300 0.007 0.000 1.095 626 V CB 1.075 32.893 31.823 -0.008 0.000 0.952 626 V HN 0.312 nan 8.190 nan 0.000 0.485 627 V N 4.200 124.128 119.914 0.024 0.000 3.178 627 V HA 0.494 4.592 4.120 -0.037 0.000 0.302 627 V C -0.981 175.128 176.094 0.026 0.000 1.262 627 V CA -0.609 61.720 62.300 0.048 0.000 1.030 627 V CB 2.668 34.560 31.823 0.114 0.000 1.074 627 V HN 0.989 nan 8.190 nan 0.000 0.438 628 E N 3.742 123.958 120.200 0.027 0.000 2.166 628 E HA 0.591 4.919 4.350 -0.037 0.000 0.275 628 E C -1.686 174.933 176.600 0.032 0.000 0.941 628 E CA -0.674 55.736 56.400 0.018 0.000 0.784 628 E CB 1.982 31.689 29.700 0.011 0.000 1.115 628 E HN 0.338 nan 8.360 nan 0.000 0.399 629 L N 2.326 123.566 121.223 0.029 0.000 2.346 629 L HA 0.520 4.838 4.340 -0.037 0.000 0.276 629 L C -0.077 176.810 176.870 0.028 0.000 1.006 629 L CA -0.467 54.396 54.840 0.039 0.000 0.817 629 L CB 1.849 43.939 42.059 0.053 0.000 1.272 629 L HN 0.613 nan 8.230 nan 0.000 0.421 630 T N -1.032 113.546 114.554 0.040 0.000 2.923 630 T HA 0.764 5.092 4.350 -0.037 0.000 0.311 630 T C 0.167 174.910 174.700 0.071 0.000 1.183 630 T CA -0.272 61.854 62.100 0.044 0.000 1.020 630 T CB 1.662 70.551 68.868 0.036 0.000 1.165 630 T HN 1.165 nan 8.240 nan 0.000 0.482 631 G N 1.812 110.667 108.800 0.092 0.000 2.556 631 G HA2 -0.022 3.916 3.960 -0.037 0.000 0.283 631 G HA3 -0.022 3.916 3.960 -0.037 0.000 0.283 631 G C 1.299 176.342 174.900 0.238 0.000 1.177 631 G CA 1.130 46.315 45.100 0.142 0.000 0.978 631 G HN 1.895 nan 8.290 nan 0.000 0.554 632 A N 0.420 123.353 122.820 0.188 0.000 1.917 632 A HA -0.030 4.268 4.320 -0.037 0.000 0.219 632 A C 2.225 179.971 177.584 0.270 0.000 1.182 632 A CA 2.770 54.936 52.037 0.216 0.000 0.633 632 A CB -0.826 18.225 19.000 0.085 0.000 0.819 632 A HN 1.400 nan 8.150 nan 0.000 0.448 633 E N 0.127 120.424 120.200 0.162 0.000 2.401 633 E HA -0.110 4.218 4.350 -0.037 0.000 0.199 633 E C 1.550 178.217 176.600 0.112 0.000 1.023 633 E CA 0.840 57.311 56.400 0.119 0.000 0.859 633 E CB -0.472 29.270 29.700 0.069 0.000 0.780 633 E HN 0.639 nan 8.360 nan 0.000 0.523 634 L N -0.190 121.104 121.223 0.118 0.000 2.376 634 L HA -0.018 4.300 4.340 -0.037 0.000 0.219 634 L C 1.071 177.809 176.870 -0.220 0.000 1.133 634 L CA 0.540 55.342 54.840 -0.063 0.000 0.816 634 L CB -0.088 41.876 42.059 -0.159 0.000 0.933 634 L HN 0.108 nan 8.230 nan 0.000 0.449 635 F N -0.987 118.978 119.950 0.025 0.000 2.664 635 F HA 0.091 4.596 4.527 -0.037 0.000 0.301 635 F C 1.416 177.226 175.800 0.017 0.000 1.126 635 F CA 0.131 58.144 58.000 0.022 0.000 1.373 635 F CB -0.630 38.381 39.000 0.019 0.000 1.042 635 F HN 0.084 nan 8.300 nan 0.000 0.535 636 N N 0.427 119.193 118.700 0.111 0.000 2.280 636 N HA 0.176 4.894 4.740 -0.037 0.000 0.192 636 N C -0.858 174.670 175.510 0.031 0.000 1.109 636 N CA 0.031 53.117 53.050 0.059 0.000 0.855 636 N CB 0.518 39.017 38.487 0.020 0.000 0.974 636 N HN 0.052 nan 8.380 nan 0.000 0.482 637 L N -2.028 119.214 121.223 0.031 0.000 2.465 637 L HA 0.561 4.879 4.340 -0.037 0.000 0.257 637 L C -1.040 175.837 176.870 0.012 0.000 0.988 637 L CA -1.096 53.767 54.840 0.039 0.000 0.827 637 L CB 1.429 43.549 42.059 0.101 0.000 1.397 637 L HN -0.196 nan 8.230 nan 0.000 0.410 638 Q N 0.703 120.514 119.800 0.019 0.000 2.528 638 Q HA 0.665 4.983 4.340 -0.037 0.000 0.289 638 Q C -1.258 174.732 176.000 -0.017 0.000 1.091 638 Q CA -1.257 54.551 55.803 0.007 0.000 0.797 638 Q CB 2.491 31.245 28.738 0.028 0.000 1.466 638 Q HN 0.428 nan 8.270 nan 0.000 0.436 639 L N 0.637 121.846 121.223 -0.023 0.000 2.483 639 L HA 0.175 4.493 4.340 -0.037 0.000 0.276 639 L C 1.178 177.970 176.870 -0.130 0.000 1.213 639 L CA 1.087 55.868 54.840 -0.099 0.000 0.843 639 L CB 0.063 42.120 42.059 -0.003 0.000 1.107 639 L HN 0.980 nan 8.230 nan 0.000 0.487 640 G N 1.225 109.843 108.800 -0.304 0.000 4.044 640 G HA2 0.122 4.060 3.960 -0.037 0.000 0.297 640 G HA3 0.122 4.060 3.960 -0.037 0.000 0.297 640 G C 0.723 175.494 174.900 -0.215 0.000 1.101 640 G CA -0.114 44.865 45.100 -0.200 0.000 0.884 640 G HN 0.649 nan 8.290 nan 0.000 0.538 641 Y N 0.586 120.879 120.300 -0.013 0.000 2.314 641 Y HA 0.357 4.886 4.550 -0.036 0.000 0.294 641 Y C 1.860 177.721 175.900 -0.066 0.000 1.119 641 Y CA 0.625 58.696 58.100 -0.048 0.000 1.179 641 Y CB 0.418 38.863 38.460 -0.025 0.000 1.025 641 Y HN 0.297 nan 8.280 nan 0.000 0.541 642 A N 0.408 123.298 122.820 0.116 0.000 2.356 642 A HA 0.723 5.021 4.320 -0.037 0.000 0.323 642 A C -1.324 176.276 177.584 0.026 0.000 1.119 642 A CA -0.552 51.515 52.037 0.050 0.000 0.790 642 A CB 1.289 20.341 19.000 0.086 0.000 1.273 642 A HN 0.228 nan 8.150 nan 0.000 0.452 643 L N 0.637 121.861 121.223 0.002 0.000 2.424 643 L HA 0.585 4.903 4.340 -0.037 0.000 0.258 643 L C 0.269 177.166 176.870 0.045 0.000 0.995 643 L CA -0.674 54.185 54.840 0.031 0.000 0.821 643 L CB 2.691 44.769 42.059 0.032 0.000 1.383 643 L HN 0.979 nan 8.230 nan 0.000 0.410 644 T N -0.732 113.867 114.554 0.075 0.000 2.904 644 T HA 0.230 4.558 4.350 -0.037 0.000 0.290 644 T C 1.195 175.963 174.700 0.113 0.000 1.018 644 T CA -0.746 61.405 62.100 0.085 0.000 1.075 644 T CB 1.530 70.458 68.868 0.100 0.000 0.986 644 T HN 0.312 nan 8.240 nan 0.000 0.523 645 V N 1.606 121.582 119.914 0.104 0.000 2.392 645 V HA -0.180 3.918 4.120 -0.037 0.000 0.249 645 V C 2.508 178.647 176.094 0.075 0.000 1.059 645 V CA 1.980 64.333 62.300 0.088 0.000 1.051 645 V CB -1.289 30.553 31.823 0.033 0.000 0.658 645 V HN 0.968 nan 8.190 nan 0.000 0.455 646 H N 0.071 119.172 119.070 0.051 0.000 2.352 646 H HA -0.081 4.452 4.556 -0.037 0.000 0.299 646 H C 2.395 177.763 175.328 0.066 0.000 1.097 646 H CA 1.671 57.749 56.048 0.050 0.000 1.311 646 H CB -0.073 29.711 29.762 0.036 0.000 1.377 646 H HN 0.256 nan 8.280 nan 0.000 0.504 647 R N -0.265 120.348 120.500 0.189 0.000 2.310 647 R HA 0.224 4.542 4.340 -0.037 0.000 0.202 647 R C 1.694 178.096 176.300 0.169 0.000 0.933 647 R CA 0.488 56.678 56.100 0.151 0.000 1.054 647 R CB 0.491 30.871 30.300 0.134 0.000 0.985 647 R HN 0.252 nan 8.270 nan 0.000 0.489 648 A N 0.633 123.570 122.820 0.194 0.000 2.081 648 A HA -0.048 4.250 4.320 -0.037 0.000 0.214 648 A C 1.079 178.772 177.584 0.181 0.000 1.158 648 A CA -0.038 52.182 52.037 0.305 0.000 0.724 648 A CB 0.033 19.247 19.000 0.356 0.000 0.826 648 A HN 0.253 nan 8.150 nan 0.000 0.463 649 Q N -0.420 119.436 119.800 0.093 0.000 2.247 649 Q HA 0.320 4.638 4.340 -0.037 0.000 0.288 649 Q C 1.031 177.036 176.000 0.009 0.000 1.079 649 Q CA 1.034 56.855 55.803 0.031 0.000 0.932 649 Q CB -0.022 28.713 28.738 -0.005 0.000 1.133 649 Q HN 0.847 nan 8.270 nan 0.000 0.377 650 G N 2.392 111.175 108.800 -0.029 0.000 2.238 650 G HA2 -0.199 3.739 3.960 -0.037 0.000 0.217 650 G HA3 -0.199 3.739 3.960 -0.037 0.000 0.217 650 G C -0.071 174.751 174.900 -0.130 0.000 0.996 650 G CA 0.032 45.097 45.100 -0.059 0.000 0.632 650 G HN 0.624 nan 8.290 nan 0.000 0.503 651 S N 0.383 115.964 115.700 -0.198 0.000 2.681 651 S HA 0.737 5.185 4.470 -0.037 0.000 0.299 651 S C -0.273 173.961 174.600 -0.610 0.000 1.113 651 S CA -0.041 57.863 58.200 -0.492 0.000 1.013 651 S CB 1.881 64.644 63.200 -0.728 0.000 1.076 651 S HN 0.819 nan 8.310 nan 0.000 0.534 652 E N 0.132 119.810 120.200 -0.870 0.000 2.413 652 E HA 0.567 4.895 4.350 -0.037 0.000 0.277 652 E C -1.751 174.456 176.600 -0.655 0.000 0.958 652 E CA -0.968 55.130 56.400 -0.503 0.000 0.779 652 E CB 1.550 31.127 29.700 -0.206 0.000 1.278 652 E HN 0.567 nan 8.360 nan 0.000 0.456 653 W N 0.076 121.412 121.300 0.060 0.000 3.118 653 W HA 0.379 5.017 4.660 -0.037 0.000 0.328 653 W C 0.809 177.371 176.519 0.071 0.000 1.239 653 W CA -0.661 56.721 57.345 0.062 0.000 1.176 653 W CB 1.858 31.360 29.460 0.070 0.000 1.433 653 W HN 0.896 nan 8.180 nan 0.000 0.562 654 G N 0.614 109.590 108.800 0.294 0.000 2.433 654 G HA2 -0.104 3.834 3.960 -0.037 0.000 0.216 654 G HA3 -0.104 3.834 3.960 -0.037 0.000 0.216 654 G C 0.516 175.546 174.900 0.217 0.000 1.186 654 G CA 1.791 47.011 45.100 0.199 0.000 0.779 654 G HN 0.326 nan 8.290 nan 0.000 0.543 655 T N -1.649 113.045 114.554 0.232 0.000 2.848 655 T HA 0.608 4.936 4.350 -0.037 0.000 0.285 655 T C -1.150 173.669 174.700 0.199 0.000 0.995 655 T CA -0.777 61.464 62.100 0.235 0.000 0.970 655 T CB 2.193 71.222 68.868 0.268 0.000 0.976 655 T HN 0.079 nan 8.240 nan 0.000 0.441 656 V N 4.592 124.628 119.914 0.203 0.000 2.628 656 V HA 0.703 4.801 4.120 -0.037 0.000 0.306 656 V C -0.796 175.241 176.094 -0.095 0.000 1.045 656 V CA -0.977 61.380 62.300 0.096 0.000 0.905 656 V CB 1.721 33.739 31.823 0.325 0.000 0.997 656 V HN 0.911 nan 8.190 nan 0.000 0.436 657 L N 4.147 125.284 121.223 -0.144 0.000 2.353 657 L HA 0.817 5.135 4.340 -0.037 0.000 0.270 657 L C 0.231 177.015 176.870 -0.144 0.000 1.003 657 L CA -0.030 54.694 54.840 -0.193 0.000 0.862 657 L CB 0.909 42.900 42.059 -0.113 0.000 1.221 657 L HN 0.694 nan 8.230 nan 0.000 0.430 658 G N 4.419 113.105 108.800 -0.189 0.000 2.319 658 G HA2 0.521 4.459 3.960 -0.037 0.000 0.308 658 G HA3 0.521 4.459 3.960 -0.037 0.000 0.308 658 G C -0.940 174.072 174.900 0.187 0.000 1.117 658 G CA -0.434 44.755 45.100 0.149 0.000 0.903 658 G HN 0.401 nan 8.290 nan 0.000 0.436 659 V N 3.782 123.780 119.914 0.140 0.000 2.389 659 V HA 0.343 4.441 4.120 -0.037 0.000 0.264 659 V C -0.112 176.120 176.094 0.230 0.000 1.049 659 V CA -0.432 61.977 62.300 0.181 0.000 0.932 659 V CB 0.791 32.715 31.823 0.169 0.000 1.011 659 V HN 0.567 nan 8.190 nan 0.000 0.475 660 L N 5.742 127.138 121.223 0.288 0.000 2.409 660 L HA 0.709 5.027 4.340 -0.037 0.000 0.272 660 L C -0.703 176.370 176.870 0.339 0.000 0.980 660 L CA 0.117 55.103 54.840 0.244 0.000 0.826 660 L CB 1.546 43.507 42.059 -0.163 0.000 1.268 660 L HN 0.782 nan 8.230 nan 0.000 0.407 661 H N 1.998 121.232 119.070 0.274 0.000 2.981 661 H HA 0.248 4.782 4.556 -0.037 0.000 0.327 661 H C -0.169 175.141 175.328 -0.029 0.000 1.342 661 H CA -0.432 55.639 56.048 0.038 0.000 1.123 661 H CB 1.863 31.585 29.762 -0.066 0.000 1.851 661 H HN 0.620 nan 8.280 nan 0.000 0.531 662 E N 1.737 121.639 120.200 -0.496 0.000 2.331 662 E HA -0.068 4.260 4.350 -0.037 0.000 0.199 662 E C 1.667 178.285 176.600 0.029 0.000 1.008 662 E CA 1.341 57.622 56.400 -0.199 0.000 0.843 662 E CB -0.087 29.442 29.700 -0.285 0.000 0.761 662 E HN 0.527 nan 8.360 nan 0.000 0.507 663 A N 0.132 123.076 122.820 0.207 0.000 2.209 663 A HA -0.127 4.171 4.320 -0.037 0.000 0.212 663 A C 0.943 178.473 177.584 -0.091 0.000 1.158 663 A CA 0.864 52.896 52.037 -0.009 0.000 0.742 663 A CB -0.303 18.608 19.000 -0.147 0.000 0.790 663 A HN 0.245 nan 8.150 nan 0.000 0.472 664 H N -1.602 117.526 119.070 0.097 0.000 2.549 664 H HA 0.172 4.706 4.556 -0.037 0.000 0.279 664 H C 1.584 176.925 175.328 0.022 0.000 1.018 664 H CA -0.042 56.035 56.048 0.048 0.000 1.175 664 H CB -0.036 29.746 29.762 0.034 0.000 1.485 664 H HN 0.258 nan 8.280 nan 0.000 0.543 665 M N 1.436 121.098 119.600 0.104 0.000 2.422 665 M HA -0.204 4.254 4.480 -0.037 0.000 0.252 665 M C -0.635 175.697 176.300 0.053 0.000 1.058 665 M CA 2.104 57.438 55.300 0.058 0.000 1.060 665 M CB -1.828 30.794 32.600 0.037 0.000 1.305 665 M HN 0.266 nan 8.290 nan 0.000 0.435 666 P HA -0.125 nan 4.420 nan 0.000 0.222 666 P C 1.151 178.478 177.300 0.044 0.000 1.147 666 P CA 1.273 64.402 63.100 0.048 0.000 0.790 666 P CB -0.206 31.523 31.700 0.049 0.000 0.780 667 M N -1.021 118.612 119.600 0.055 0.000 2.419 667 M HA 0.184 4.642 4.480 -0.037 0.000 0.252 667 M C 0.704 177.011 176.300 0.011 0.000 1.143 667 M CA -0.119 55.205 55.300 0.040 0.000 0.985 667 M CB -0.213 32.409 32.600 0.037 0.000 1.489 667 M HN -0.074 nan 8.290 nan 0.000 0.484 668 L N 2.185 123.414 121.223 0.009 0.000 2.384 668 L HA 0.151 4.469 4.340 -0.037 0.000 0.258 668 L C 0.561 177.415 176.870 -0.026 0.000 1.266 668 L CA -0.326 54.498 54.840 -0.027 0.000 1.162 668 L CB -0.740 41.308 42.059 -0.018 0.000 1.375 668 L HN 0.200 nan 8.230 nan 0.000 0.420 669 S N 0.441 116.123 115.700 -0.030 0.000 2.607 669 S HA 0.427 4.875 4.470 -0.037 0.000 0.303 669 S C 0.861 175.444 174.600 -0.028 0.000 1.086 669 S CA -0.938 57.248 58.200 -0.022 0.000 0.995 669 S CB 2.531 65.724 63.200 -0.012 0.000 1.084 669 S HN 0.550 nan 8.310 nan 0.000 0.507 670 R N 1.452 121.938 120.500 -0.023 0.000 2.083 670 R HA -0.138 4.180 4.340 -0.037 0.000 0.237 670 R C 1.712 178.012 176.300 0.000 0.000 1.137 670 R CA 2.129 58.218 56.100 -0.017 0.000 0.951 670 R CB -0.722 29.548 30.300 -0.050 0.000 0.851 670 R HN 0.848 nan 8.270 nan 0.000 0.434 671 N N 0.858 119.547 118.700 -0.019 0.000 2.166 671 N HA -0.185 4.533 4.740 -0.037 0.000 0.186 671 N C 1.804 177.340 175.510 0.044 0.000 1.019 671 N CA 0.962 54.024 53.050 0.019 0.000 0.856 671 N CB -0.170 38.307 38.487 -0.016 0.000 0.993 671 N HN 0.204 nan 8.380 nan 0.000 0.426 672 L N 2.354 123.571 121.223 -0.011 0.000 1.970 672 L HA -0.129 4.189 4.340 -0.037 0.000 0.212 672 L C 2.440 179.292 176.870 -0.030 0.000 1.071 672 L CA 1.860 56.675 54.840 -0.043 0.000 0.751 672 L CB -1.230 40.802 42.059 -0.045 0.000 0.889 672 L HN 0.065 nan 8.230 nan 0.000 0.432 673 V N -2.314 117.571 119.914 -0.048 0.000 2.515 673 V HA -0.277 3.821 4.120 -0.037 0.000 0.250 673 V C 2.503 178.663 176.094 0.111 0.000 1.058 673 V CA 1.577 63.836 62.300 -0.068 0.000 1.064 673 V CB -1.748 29.936 31.823 -0.231 0.000 0.675 673 V HN 0.511 nan 8.190 nan 0.000 0.461 674 Y N 2.363 122.655 120.300 -0.013 0.000 2.181 674 Y HA -0.147 4.381 4.550 -0.037 0.000 0.288 674 Y C 2.589 178.466 175.900 -0.038 0.000 1.146 674 Y CA 2.315 60.400 58.100 -0.025 0.000 1.164 674 Y CB -0.716 37.713 38.460 -0.052 0.000 0.982 674 Y HN 0.260 nan 8.280 nan 0.000 0.515 675 T N 0.581 115.142 114.554 0.012 0.000 2.777 675 T HA -0.125 4.203 4.350 -0.037 0.000 0.266 675 T C 2.122 176.797 174.700 -0.042 0.000 1.040 675 T CA 1.374 63.432 62.100 -0.070 0.000 1.141 675 T CB -0.719 68.134 68.868 -0.025 0.000 0.868 675 T HN 0.475 nan 8.240 nan 0.000 0.444 676 A N 1.623 124.454 122.820 0.018 0.000 1.858 676 A HA -0.021 4.277 4.320 -0.037 0.000 0.216 676 A C 2.241 179.860 177.584 0.058 0.000 1.190 676 A CA 1.428 53.539 52.037 0.123 0.000 0.617 676 A CB -0.940 18.172 19.000 0.186 0.000 0.827 676 A HN 0.412 nan 8.150 nan 0.000 0.443 677 L N 0.817 121.928 121.223 -0.186 0.000 2.042 677 L HA -0.142 4.176 4.340 -0.037 0.000 0.210 677 L C 2.385 179.041 176.870 -0.357 0.000 1.076 677 L CA 3.022 57.463 54.840 -0.664 0.000 0.749 677 L CB -1.152 40.625 42.059 -0.469 0.000 0.893 677 L HN 0.535 nan 8.230 nan 0.000 0.432 678 T N -3.900 110.491 114.554 -0.272 0.000 3.194 678 T HA 0.027 4.355 4.350 -0.037 0.000 0.251 678 T C 1.647 176.308 174.700 -0.065 0.000 1.132 678 T CA -0.071 61.893 62.100 -0.227 0.000 1.028 678 T CB -0.432 68.183 68.868 -0.423 0.000 0.976 678 T HN 0.232 nan 8.240 nan 0.000 0.535 679 R N 1.325 121.865 120.500 0.067 0.000 2.275 679 R HA 0.412 4.730 4.340 -0.037 0.000 0.199 679 R C 1.067 177.528 176.300 0.268 0.000 0.989 679 R CA 0.238 56.460 56.100 0.204 0.000 1.016 679 R CB -0.777 29.786 30.300 0.438 0.000 0.918 679 R HN 0.582 nan 8.270 nan 0.000 0.473 680 A N 0.909 123.875 122.820 0.244 0.000 2.328 680 A HA 0.330 4.628 4.320 -0.037 0.000 0.284 680 A C 0.972 178.644 177.584 0.147 0.000 1.160 680 A CA -0.378 51.815 52.037 0.260 0.000 0.818 680 A CB 0.877 20.083 19.000 0.343 0.000 1.087 680 A HN 0.086 nan 8.150 nan 0.000 0.504 681 R N 0.471 121.059 120.500 0.146 0.000 2.075 681 R HA -0.003 4.315 4.340 -0.037 0.000 0.220 681 R C 0.271 176.621 176.300 0.083 0.000 1.118 681 R CA 1.428 57.583 56.100 0.093 0.000 0.986 681 R CB 0.210 30.561 30.300 0.086 0.000 0.884 681 R HN 0.844 nan 8.270 nan 0.000 0.439 682 D N -0.711 119.750 120.400 0.102 0.000 2.856 682 D HA 0.109 4.727 4.640 -0.037 0.000 0.283 682 D C 0.270 176.606 176.300 0.059 0.000 1.051 682 D CA 0.498 54.544 54.000 0.077 0.000 0.965 682 D CB 0.719 41.571 40.800 0.086 0.000 1.201 682 D HN -0.026 nan 8.370 nan 0.000 0.474 683 R N -0.215 120.334 120.500 0.081 0.000 2.686 683 R HA 0.494 4.812 4.340 -0.037 0.000 0.283 683 R C -1.498 174.821 176.300 0.033 0.000 0.978 683 R CA -0.683 55.398 56.100 -0.031 0.000 0.897 683 R CB 2.383 32.641 30.300 -0.070 0.000 1.192 683 R HN -0.060 nan 8.270 nan 0.000 0.457 684 F N 3.600 123.413 119.950 -0.230 0.000 2.500 684 F HA 0.481 4.986 4.527 -0.037 0.000 0.349 684 F C -1.575 174.148 175.800 -0.129 0.000 1.127 684 F CA -0.846 57.122 58.000 -0.053 0.000 0.998 684 F CB 0.694 39.716 39.000 0.036 0.000 1.237 684 F HN 0.354 nan 8.300 nan 0.000 0.439 685 F N 3.371 123.038 119.950 -0.472 0.000 2.422 685 F HA 0.567 5.072 4.527 -0.037 0.000 0.333 685 F C 0.461 175.902 175.800 -0.598 0.000 1.095 685 F CA -0.714 57.081 58.000 -0.342 0.000 1.038 685 F CB 1.880 40.758 39.000 -0.203 0.000 1.156 685 F HN 0.377 nan 8.300 nan 0.000 0.483 686 S N 1.497 117.071 115.700 -0.210 0.000 2.532 686 S HA 0.887 5.335 4.470 -0.037 0.000 0.301 686 S C -1.052 173.488 174.600 -0.100 0.000 1.083 686 S CA -0.514 57.596 58.200 -0.150 0.000 1.025 686 S CB 1.268 64.374 63.200 -0.157 0.000 1.056 686 S HN 0.834 nan 8.310 nan 0.000 0.494 687 A N 2.499 125.331 122.820 0.020 0.000 2.357 687 A HA 0.862 5.160 4.320 -0.037 0.000 0.295 687 A C 0.494 178.140 177.584 0.102 0.000 1.121 687 A CA 0.075 52.122 52.037 0.016 0.000 0.742 687 A CB 0.601 19.600 19.000 -0.002 0.000 1.181 687 A HN 1.612 nan 8.150 nan 0.000 0.454 688 G N 0.772 109.632 108.800 0.100 0.000 2.198 688 G HA2 0.514 4.452 3.960 -0.037 0.000 0.057 688 G HA3 0.514 4.452 3.960 -0.037 0.000 0.057 688 G C -0.160 174.867 174.900 0.212 0.000 0.803 688 G CA 0.609 45.837 45.100 0.212 0.000 1.140 688 G HN 2.129 nan 8.290 nan 0.000 0.405 689 S N -0.442 115.383 115.700 0.208 0.000 2.549 689 S HA 0.759 5.207 4.470 -0.037 0.000 0.280 689 S C 0.877 175.594 174.600 0.196 0.000 1.109 689 S CA 0.658 58.932 58.200 0.123 0.000 0.905 689 S CB 1.764 64.972 63.200 0.012 0.000 1.081 689 S HN 2.050 nan 8.310 nan 0.000 0.477 690 A N 2.039 124.938 122.820 0.133 0.000 2.014 690 A HA 0.060 4.358 4.320 -0.037 0.000 0.218 690 A C 2.243 180.017 177.584 0.318 0.000 1.163 690 A CA 1.640 53.824 52.037 0.244 0.000 0.652 690 A CB -1.333 17.771 19.000 0.173 0.000 0.808 690 A HN 1.476 nan 8.150 nan 0.000 0.449 691 S N 0.413 116.221 115.700 0.180 0.000 2.383 691 S HA 0.003 4.451 4.470 -0.037 0.000 0.227 691 S C 2.096 176.777 174.600 0.134 0.000 1.026 691 S CA 1.230 59.509 58.200 0.133 0.000 0.981 691 S CB -0.709 62.522 63.200 0.050 0.000 0.818 691 S HN 0.860 nan 8.310 nan 0.000 0.472 692 A N 1.075 123.960 122.820 0.108 0.000 1.908 692 A HA -0.066 4.231 4.320 -0.037 0.000 0.218 692 A C 1.897 179.524 177.584 0.071 0.000 1.181 692 A CA 1.526 53.585 52.037 0.037 0.000 0.627 692 A CB -1.387 17.608 19.000 -0.008 0.000 0.818 692 A HN 0.747 nan 8.150 nan 0.000 0.445 693 W N -0.230 121.169 121.300 0.164 0.000 2.381 693 W HA -0.109 4.529 4.660 -0.037 0.000 0.301 693 W C 2.682 179.291 176.519 0.149 0.000 1.205 693 W CA 1.479 58.952 57.345 0.213 0.000 1.285 693 W CB -0.540 29.151 29.460 0.384 0.000 1.133 693 W HN 0.423 nan 8.180 nan 0.000 0.521 694 Q N 0.083 120.093 119.800 0.351 0.000 2.061 694 Q HA -0.222 4.096 4.340 -0.037 0.000 0.204 694 Q C 2.101 178.182 176.000 0.136 0.000 0.984 694 Q CA 2.151 58.081 55.803 0.213 0.000 0.846 694 Q CB -0.638 28.199 28.738 0.164 0.000 0.902 694 Q HN 0.344 nan 8.270 nan 0.000 0.421 695 I N 0.420 121.052 120.570 0.103 0.000 2.163 695 I HA -0.320 3.828 4.170 -0.037 0.000 0.243 695 I C 2.436 178.576 176.117 0.038 0.000 1.085 695 I CA 1.063 62.395 61.300 0.053 0.000 1.347 695 I CB -0.534 37.481 38.000 0.026 0.000 1.044 695 I HN 0.214 nan 8.210 nan 0.000 0.408 696 A N 0.812 123.648 122.820 0.026 0.000 1.883 696 A HA -0.193 4.105 4.320 -0.037 0.000 0.217 696 A C 2.555 180.156 177.584 0.029 0.000 1.186 696 A CA 2.031 54.063 52.037 -0.008 0.000 0.624 696 A CB -0.926 18.012 19.000 -0.103 0.000 0.822 696 A HN 0.452 nan 8.150 nan 0.000 0.444 697 A N -0.317 122.556 122.820 0.089 0.000 1.933 697 A HA 0.155 4.453 4.320 -0.037 0.000 0.218 697 A C 2.431 180.043 177.584 0.046 0.000 1.175 697 A CA 2.099 54.190 52.037 0.089 0.000 0.628 697 A CB -0.896 18.189 19.000 0.142 0.000 0.814 697 A HN 1.117 nan 8.150 nan 0.000 0.444 698 A N -1.139 121.709 122.820 0.048 0.000 2.066 698 A HA 0.054 4.352 4.320 -0.037 0.000 0.218 698 A C 1.606 179.196 177.584 0.010 0.000 1.157 698 A CA 0.550 52.604 52.037 0.029 0.000 0.670 698 A CB -0.187 18.834 19.000 0.035 0.000 0.804 698 A HN 0.407 nan 8.150 nan 0.000 0.453 699 R N 1.191 121.695 120.500 0.006 0.000 2.230 699 R HA 0.206 4.524 4.340 -0.037 0.000 0.337 699 R C -0.590 175.699 176.300 -0.019 0.000 1.063 699 R CA -0.190 55.907 56.100 -0.006 0.000 0.935 699 R CB 0.138 30.435 30.300 -0.004 0.000 1.121 699 R HN 0.464 nan 8.270 nan 0.000 0.486 700 Q N 5.197 124.981 119.800 -0.027 0.000 2.340 700 Q HA 0.185 4.503 4.340 -0.037 0.000 0.259 700 Q C -0.612 175.365 176.000 -0.039 0.000 0.964 700 Q CA -0.659 55.119 55.803 -0.042 0.000 0.900 700 Q CB 0.917 29.623 28.738 -0.054 0.000 1.228 700 Q HN 0.521 nan 8.270 nan 0.000 0.449 701 R N 2.440 122.916 120.500 -0.040 0.000 2.638 701 R HA -0.072 4.246 4.340 -0.037 0.000 0.268 701 R C 0.164 176.432 176.300 -0.053 0.000 1.006 701 R CA 0.443 56.517 56.100 -0.044 0.000 1.088 701 R CB 0.206 30.478 30.300 -0.047 0.000 0.950 701 R HN 0.646 nan 8.270 nan 0.000 0.419 702 E N 1.975 122.143 120.200 -0.053 0.000 2.415 702 E HA 0.171 4.499 4.350 -0.037 0.000 0.262 702 E C -0.379 176.182 176.600 -0.065 0.000 1.038 702 E CA -0.502 55.873 56.400 -0.043 0.000 0.921 702 E CB 0.512 30.205 29.700 -0.011 0.000 0.950 702 E HN 0.565 nan 8.360 nan 0.000 0.438 703 A N 3.582 126.380 122.820 -0.035 0.000 2.520 703 A HA 0.028 4.326 4.320 -0.037 0.000 0.235 703 A C 0.080 177.636 177.584 -0.046 0.000 1.065 703 A CA -0.056 51.957 52.037 -0.039 0.000 0.764 703 A CB 0.155 19.145 19.000 -0.018 0.000 1.002 703 A HN 0.641 nan 8.150 nan 0.000 0.502 704 R N 1.999 122.449 120.500 -0.083 0.000 2.254 704 R HA 0.138 4.456 4.340 -0.037 0.000 0.318 704 R C -0.639 175.631 176.300 -0.049 0.000 1.031 704 R CA -0.231 55.798 56.100 -0.118 0.000 0.905 704 R CB 0.592 30.804 30.300 -0.146 0.000 1.050 704 R HN 0.828 nan 8.270 nan 0.000 0.456 705 N N 1.690 120.400 118.700 0.018 0.000 2.434 705 N HA 0.011 4.729 4.740 -0.037 0.000 0.268 705 N C -0.864 174.367 175.510 -0.466 0.000 1.256 705 N CA 0.687 53.417 53.050 -0.534 0.000 0.914 705 N CB 0.610 38.254 38.487 -1.405 0.000 1.088 705 N HN 0.427 nan 8.380 nan 0.000 0.478 706 T N 0.613 115.115 114.554 -0.086 0.000 3.041 706 T HA 0.438 4.766 4.350 -0.037 0.000 0.321 706 T C 0.065 174.965 174.700 0.334 0.000 1.184 706 T CA -0.655 61.542 62.100 0.162 0.000 1.050 706 T CB 1.810 70.725 68.868 0.078 0.000 1.159 706 T HN 0.471 nan 8.240 nan 0.000 0.469 707 A N 1.874 124.923 122.820 0.381 0.000 2.564 707 A HA 0.387 4.685 4.320 -0.037 0.000 0.279 707 A C 1.615 179.287 177.584 0.148 0.000 1.232 707 A CA -0.159 52.029 52.037 0.252 0.000 0.950 707 A CB -0.292 18.843 19.000 0.226 0.000 1.138 707 A HN 0.654 nan 8.150 nan 0.000 0.526 708 L N -0.113 121.191 121.223 0.135 0.000 1.989 708 L HA -0.142 4.176 4.340 -0.037 0.000 0.211 708 L C 2.108 179.009 176.870 0.053 0.000 1.071 708 L CA 1.907 56.796 54.840 0.081 0.000 0.749 708 L CB -0.360 41.741 42.059 0.070 0.000 0.890 708 L HN 0.424 nan 8.230 nan 0.000 0.431 709 L N -0.383 120.871 121.223 0.051 0.000 2.012 709 L HA -0.243 4.075 4.340 -0.037 0.000 0.210 709 L C 2.400 179.287 176.870 0.028 0.000 1.073 709 L CA 2.124 56.983 54.840 0.032 0.000 0.748 709 L CB -0.867 41.209 42.059 0.029 0.000 0.891 709 L HN 0.501 nan 8.230 nan 0.000 0.431 710 E N -0.419 119.804 120.200 0.039 0.000 2.085 710 E HA -0.252 4.076 4.350 -0.037 0.000 0.194 710 E C 2.190 178.800 176.600 0.016 0.000 0.994 710 E CA 1.325 57.741 56.400 0.027 0.000 0.801 710 E CB -0.082 29.637 29.700 0.033 0.000 0.743 710 E HN 0.523 nan 8.360 nan 0.000 0.453 711 R N 0.349 120.862 120.500 0.020 0.000 2.092 711 R HA -0.066 4.252 4.340 -0.037 0.000 0.231 711 R C 2.432 178.734 176.300 0.003 0.000 1.119 711 R CA 0.936 57.040 56.100 0.007 0.000 0.970 711 R CB -0.236 30.069 30.300 0.007 0.000 0.864 711 R HN 0.202 nan 8.270 nan 0.000 0.440 712 I N 0.317 120.892 120.570 0.007 0.000 2.179 712 I HA -0.287 3.861 4.170 -0.037 0.000 0.242 712 I C 2.440 178.556 176.117 -0.001 0.000 1.088 712 I CA 1.479 62.780 61.300 0.002 0.000 1.357 712 I CB -0.198 37.803 38.000 0.002 0.000 1.051 712 I HN 0.138 nan 8.210 nan 0.000 0.409 713 R N 0.730 121.230 120.500 0.001 0.000 2.062 713 R HA 0.087 4.405 4.340 -0.037 0.000 0.226 713 R C 1.354 177.653 176.300 -0.003 0.000 1.125 713 R CA 0.750 56.849 56.100 -0.001 0.000 0.966 713 R CB -0.273 30.027 30.300 0.000 0.000 0.861 713 R HN 0.294 nan 8.270 nan 0.000 0.433 714 A N 0.000 122.818 122.820 -0.003 0.000 2.254 714 A HA 0.000 4.298 4.320 -0.037 0.000 0.244 714 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 714 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 714 A HN 0.000 nan 8.150 nan 0.000 0.486