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 1nbf_1_B DATA FIRST_RESID 208 DATA SEQUENCE KKHTGYVGLK NQGATCYMNS LLQTLFFTNQ LRKAVYMMPT EGDDSSKSVP DATA SEQUENCE LALQRVFYEL QHSDKPVGTK KLTKSFGWET LDSFMQHDVQ ELCRVLLDNV DATA SEQUENCE ENKMKGTCVE GTIPKLFRGK MVSYIQCKEV DYRSDRREDY YDIQLSIKGK DATA SEQUENCE KNIFESFVDY VAVEQLDGDN KYDAGEHGLQ EAEKGVKFLT LPPVLHLQLM DATA SEQUENCE RFMYDPQTDQ NIKINDRFEF PEQLPLDEFL QKTDPKDPAN YILHAVLVHS DATA SEQUENCE GDNHGGHYVV YLNPKGDGKW CKFDDDVVSR CTKEEAIEHN YGGHDDDLSV DATA SEQUENCE RHCTNAYMLV YIRESKLSEV LQAVTDHDIP QQLVERLQEE KRIEAQK 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.620 176.600 0.033 0.000 0.988 208 K CA 0.000 56.301 56.287 0.023 0.000 0.838 208 K CB 0.000 32.510 32.500 0.017 0.000 1.064 209 K N 1.968 122.395 120.400 0.045 0.000 2.615 209 K HA 0.344 4.097 4.320 -0.945 0.000 0.291 209 K C -2.026 174.645 176.600 0.118 0.000 1.017 209 K CA -0.675 55.650 56.287 0.063 0.000 0.882 209 K CB 1.605 34.131 32.500 0.043 0.000 1.522 209 K HN 0.721 nan 8.250 nan 0.000 0.412 210 H N -1.300 117.757 119.070 -0.021 0.000 2.928 210 H HA 0.215 4.204 4.556 -0.946 0.000 0.285 210 H C -0.068 175.228 175.328 -0.054 0.000 1.438 210 H CA 1.183 57.210 56.048 -0.035 0.000 1.176 210 H CB 1.181 30.925 29.762 -0.030 0.000 1.864 210 H HN 0.750 nan 8.280 nan 0.000 0.567 211 T N -2.551 111.344 114.554 -1.098 0.000 9.945 211 T HA -0.295 3.488 4.350 -0.945 0.000 0.410 211 T C 1.951 176.361 174.700 -0.482 0.000 1.507 211 T CA 3.375 65.020 62.100 -0.757 0.000 2.480 211 T CB -2.291 66.295 68.868 -0.470 0.000 2.922 211 T HN 2.017 nan 8.240 nan 0.000 1.162 212 G N 1.087 109.698 108.800 -0.315 0.000 3.329 212 G HA2 -0.327 3.066 3.960 -0.945 0.000 0.220 212 G HA3 -0.327 3.066 3.960 -0.945 0.000 0.220 212 G C 0.185 175.012 174.900 -0.123 0.000 1.358 212 G CA 0.143 45.082 45.100 -0.269 0.000 0.856 212 G HN 1.026 nan 8.290 nan 0.000 0.551 213 Y N 1.949 122.272 120.300 0.037 0.000 2.425 213 Y HA 0.399 4.379 4.550 -0.950 0.000 0.331 213 Y C 1.165 177.120 175.900 0.091 0.000 1.157 213 Y CA -0.416 57.785 58.100 0.169 0.000 1.372 213 Y CB 1.109 39.756 38.460 0.312 0.000 1.253 213 Y HN 0.504 nan 8.280 nan 0.000 0.536 214 V N 0.662 120.743 119.914 0.278 0.000 2.732 214 V HA 0.905 4.458 4.120 -0.945 0.000 0.310 214 V C 0.329 176.528 176.094 0.175 0.000 1.053 214 V CA -0.725 61.664 62.300 0.148 0.000 0.957 214 V CB 1.206 33.072 31.823 0.072 0.000 1.018 214 V HN 0.839 nan 8.190 nan 0.000 0.452 215 G N 1.704 110.579 108.800 0.124 0.000 2.543 215 G HA2 0.650 4.043 3.960 -0.945 0.000 0.290 215 G HA3 0.650 4.043 3.960 -0.945 0.000 0.290 215 G C -0.899 174.045 174.900 0.074 0.000 1.310 215 G CA -0.962 44.223 45.100 0.141 0.000 1.025 215 G HN 0.801 nan 8.290 nan 0.000 0.502 216 L N -0.314 120.949 121.223 0.065 0.000 2.362 216 L HA 0.413 4.186 4.340 -0.945 0.000 0.271 216 L C 0.132 177.018 176.870 0.027 0.000 1.002 216 L CA -0.820 54.033 54.840 0.023 0.000 0.818 216 L CB 2.312 44.370 42.059 -0.001 0.000 1.298 216 L HN 0.375 nan 8.230 nan 0.000 0.420 217 K N 2.029 122.436 120.400 0.011 0.000 2.270 217 K HA 0.121 3.874 4.320 -0.945 0.000 0.276 217 K C -0.215 176.389 176.600 0.007 0.000 1.023 217 K CA -0.212 56.085 56.287 0.016 0.000 0.955 217 K CB 0.667 33.172 32.500 0.009 0.000 0.975 217 K HN 0.532 nan 8.250 nan 0.000 0.471 218 N N 2.258 120.972 118.700 0.023 0.000 2.488 218 N HA -0.032 4.141 4.740 -0.945 0.000 0.274 218 N C 0.268 175.765 175.510 -0.022 0.000 1.111 218 N CA -0.053 53.006 53.050 0.016 0.000 0.974 218 N CB 0.824 39.346 38.487 0.058 0.000 1.089 218 N HN 0.511 nan 8.380 nan 0.000 0.465 219 Q N 2.194 121.956 119.800 -0.063 0.000 2.398 219 Q HA 0.115 3.887 4.340 -0.945 0.000 0.204 219 Q C 0.786 176.585 176.000 -0.335 0.000 0.932 219 Q CA 0.710 56.438 55.803 -0.126 0.000 0.916 219 Q CB 0.581 29.262 28.738 -0.095 0.000 1.024 219 Q HN 0.957 nan 8.270 nan 0.000 0.504 220 G N -0.173 108.440 108.800 -0.310 0.000 4.460 220 G HA2 0.013 3.406 3.960 -0.945 0.000 0.182 220 G HA3 0.013 3.406 3.960 -0.945 0.000 0.182 220 G C -0.185 174.636 174.900 -0.132 0.000 1.512 220 G CA 0.015 44.831 45.100 -0.473 0.000 0.856 220 G HN 0.213 nan 8.290 nan 0.000 0.289 221 A N 1.040 123.809 122.820 -0.085 0.000 2.992 221 A HA 0.619 4.372 4.320 -0.945 0.000 0.263 221 A C 0.905 178.650 177.584 0.268 0.000 0.928 221 A CA 1.293 53.416 52.037 0.144 0.000 1.061 221 A CB -0.297 18.808 19.000 0.175 0.000 1.173 221 A HN 1.146 nan 8.150 nan 0.000 0.482 222 T N -3.381 111.235 114.554 0.103 0.000 3.186 222 T HA 0.037 3.820 4.350 -0.945 0.000 0.257 222 T C 1.583 176.180 174.700 -0.172 0.000 1.029 222 T CA 0.670 62.722 62.100 -0.081 0.000 0.916 222 T CB -1.502 67.316 68.868 -0.083 0.000 1.041 222 T HN 0.867 nan 8.240 nan 0.000 0.562 223 C N 0.994 120.320 119.300 0.042 0.000 2.411 223 C HA -0.071 3.822 4.460 -0.945 0.000 0.279 223 C C 2.385 177.372 174.990 -0.004 0.000 1.288 223 C CA 0.411 59.441 59.018 0.019 0.000 1.764 223 C CB -2.189 25.524 27.740 -0.044 0.000 1.974 223 C HN 0.748 nan 8.230 nan 0.000 0.498 224 Y N 0.968 121.317 120.300 0.083 0.000 2.242 224 Y HA -0.024 3.957 4.550 -0.948 0.000 0.291 224 Y C 2.525 178.362 175.900 -0.106 0.000 1.137 224 Y CA 1.421 59.432 58.100 -0.148 0.000 1.181 224 Y CB -1.007 37.380 38.460 -0.122 0.000 0.989 224 Y HN 0.301 nan 8.280 nan 0.000 0.527 225 M N 0.748 119.829 119.600 -0.864 0.000 2.200 225 M HA -0.143 3.769 4.480 -0.945 0.000 0.265 225 M C 1.312 177.482 176.300 -0.217 0.000 1.066 225 M CA 1.629 56.638 55.300 -0.486 0.000 1.127 225 M CB -0.147 32.129 32.600 -0.540 0.000 1.379 225 M HN 0.277 nan 8.290 nan 0.000 0.420 226 N N 0.276 118.862 118.700 -0.190 0.000 2.120 226 N HA -0.109 4.063 4.740 -0.945 0.000 0.188 226 N C 1.690 177.170 175.510 -0.050 0.000 1.024 226 N CA 1.729 54.728 53.050 -0.084 0.000 0.852 226 N CB -0.527 37.936 38.487 -0.039 0.000 1.003 226 N HN 0.320 nan 8.380 nan 0.000 0.424 227 S N 1.026 116.694 115.700 -0.052 0.000 2.368 227 S HA -0.072 3.831 4.470 -0.945 0.000 0.225 227 S C 1.884 176.457 174.600 -0.045 0.000 1.030 227 S CA 0.538 58.724 58.200 -0.024 0.000 0.999 227 S CB -0.249 62.953 63.200 0.003 0.000 0.844 227 S HN 0.222 nan 8.310 nan 0.000 0.459 228 L N 1.624 122.809 121.223 -0.063 0.000 2.156 228 L HA 0.135 3.907 4.340 -0.945 0.000 0.208 228 L C 1.859 178.734 176.870 0.009 0.000 1.095 228 L CA 1.340 56.156 54.840 -0.039 0.000 0.770 228 L CB -0.543 41.494 42.059 -0.037 0.000 0.914 228 L HN 0.257 nan 8.230 nan 0.000 0.439 229 L N -0.906 120.323 121.223 0.011 0.000 2.017 229 L HA -0.219 3.554 4.340 -0.945 0.000 0.208 229 L C 2.714 179.617 176.870 0.055 0.000 1.073 229 L CA 1.158 56.047 54.840 0.083 0.000 0.745 229 L CB -0.679 41.406 42.059 0.043 0.000 0.894 229 L HN 0.347 nan 8.230 nan 0.000 0.432 230 Q N -0.605 119.164 119.800 -0.053 0.000 2.124 230 Q HA -0.168 3.605 4.340 -0.945 0.000 0.202 230 Q C 2.216 178.182 176.000 -0.056 0.000 0.977 230 Q CA 2.009 57.718 55.803 -0.156 0.000 0.850 230 Q CB -0.649 27.910 28.738 -0.298 0.000 0.901 230 Q HN 0.497 nan 8.270 nan 0.000 0.429 231 T N 1.861 116.400 114.554 -0.024 0.000 2.746 231 T HA -0.081 3.702 4.350 -0.945 0.000 0.267 231 T C 2.055 176.816 174.700 0.100 0.000 1.039 231 T CA 0.900 63.018 62.100 0.030 0.000 1.142 231 T CB -0.152 68.716 68.868 -0.001 0.000 0.866 231 T HN 0.169 nan 8.240 nan 0.000 0.444 232 L N -0.338 120.944 121.223 0.098 0.000 2.131 232 L HA 0.098 3.870 4.340 -0.945 0.000 0.206 232 L C 2.239 179.045 176.870 -0.107 0.000 1.087 232 L CA 0.966 55.890 54.840 0.140 0.000 0.767 232 L CB -0.537 41.681 42.059 0.265 0.000 0.917 232 L HN 0.213 nan 8.230 nan 0.000 0.441 233 F N 0.635 120.287 119.950 -0.498 0.000 2.161 233 F HA -0.235 3.720 4.527 -0.953 0.000 0.300 233 F C 1.796 177.090 175.800 -0.843 0.000 1.089 233 F CA 1.542 58.862 58.000 -1.133 0.000 1.282 233 F CB -0.192 38.139 39.000 -1.116 0.000 1.010 233 F HN -0.099 nan 8.300 nan 0.000 0.485 234 F N -0.131 119.604 119.950 -0.358 0.000 2.773 234 F HA 0.086 4.055 4.527 -0.930 0.000 0.304 234 F C 0.914 176.625 175.800 -0.148 0.000 1.129 234 F CA 0.090 57.899 58.000 -0.318 0.000 1.378 234 F CB -0.325 38.547 39.000 -0.214 0.000 1.095 234 F HN -0.282 nan 8.300 nan 0.000 0.565 235 T N 0.734 115.250 114.554 -0.063 0.000 3.629 235 T HA 0.047 3.830 4.350 -0.945 0.000 0.317 235 T C 0.982 175.573 174.700 -0.183 0.000 1.690 235 T CA -0.231 61.844 62.100 -0.041 0.000 1.276 235 T CB -0.348 68.574 68.868 0.091 0.000 1.205 235 T HN 0.103 nan 8.240 nan 0.000 0.824 236 N N 2.110 120.676 118.700 -0.224 0.000 2.089 236 N HA -0.245 3.928 4.740 -0.945 0.000 0.198 236 N C 1.790 177.183 175.510 -0.195 0.000 1.017 236 N CA 1.494 54.388 53.050 -0.259 0.000 0.880 236 N CB -0.179 38.201 38.487 -0.178 0.000 1.042 236 N HN 0.591 nan 8.380 nan 0.000 0.446 237 Q N -0.485 119.225 119.800 -0.150 0.000 2.181 237 Q HA -0.129 3.643 4.340 -0.945 0.000 0.205 237 Q C 1.885 177.829 176.000 -0.094 0.000 0.980 237 Q CA 1.048 56.781 55.803 -0.116 0.000 0.862 237 Q CB -0.103 28.558 28.738 -0.128 0.000 0.905 237 Q HN 0.364 nan 8.270 nan 0.000 0.429 238 L N 0.351 121.520 121.223 -0.090 0.000 2.095 238 L HA -0.067 3.705 4.340 -0.945 0.000 0.204 238 L C 2.336 179.185 176.870 -0.035 0.000 1.080 238 L CA 1.609 56.446 54.840 -0.006 0.000 0.759 238 L CB -0.510 41.613 42.059 0.108 0.000 0.914 238 L HN 0.090 nan 8.230 nan 0.000 0.439 239 R N -0.172 120.207 120.500 -0.201 0.000 2.105 239 R HA -0.201 3.571 4.340 -0.945 0.000 0.239 239 R C 2.241 178.332 176.300 -0.348 0.000 1.135 239 R CA 1.843 57.706 56.100 -0.394 0.000 0.967 239 R CB -0.090 29.744 30.300 -0.777 0.000 0.861 239 R HN 0.415 nan 8.270 nan 0.000 0.442 240 K N -0.323 119.981 120.400 -0.159 0.000 2.025 240 K HA -0.082 3.671 4.320 -0.945 0.000 0.207 240 K C 2.125 178.757 176.600 0.054 0.000 1.049 240 K CA 1.352 57.649 56.287 0.017 0.000 0.933 240 K CB -0.169 32.347 32.500 0.026 0.000 0.714 240 K HN 0.181 nan 8.250 nan 0.000 0.438 241 A N 1.130 123.961 122.820 0.018 0.000 1.908 241 A HA -0.144 3.609 4.320 -0.945 0.000 0.218 241 A C 2.377 179.999 177.584 0.063 0.000 1.181 241 A CA 1.539 53.602 52.037 0.043 0.000 0.627 241 A CB -0.750 18.271 19.000 0.035 0.000 0.818 241 A HN 0.082 nan 8.150 nan 0.000 0.445 242 V N -1.393 118.550 119.914 0.049 0.000 2.343 242 V HA -0.307 3.246 4.120 -0.945 0.000 0.247 242 V C 2.297 178.465 176.094 0.123 0.000 1.051 242 V CA 1.902 64.235 62.300 0.055 0.000 1.036 242 V CB -1.081 30.779 31.823 0.062 0.000 0.654 242 V HN 0.723 nan 8.190 nan 0.000 0.451 243 Y N -1.486 118.891 120.300 0.129 0.000 2.333 243 Y HA -0.167 3.816 4.550 -0.945 0.000 0.290 243 Y C 2.400 178.333 175.900 0.055 0.000 1.144 243 Y CA 0.471 58.635 58.100 0.105 0.000 1.228 243 Y CB -0.021 38.508 38.460 0.115 0.000 0.985 243 Y HN 0.227 nan 8.280 nan 0.000 0.542 244 M N -0.502 119.214 119.600 0.192 0.000 2.561 244 M HA 0.051 3.964 4.480 -0.945 0.000 0.238 244 M C 0.167 176.511 176.300 0.073 0.000 1.131 244 M CA 0.574 55.937 55.300 0.105 0.000 1.046 244 M CB -0.748 31.896 32.600 0.074 0.000 1.532 244 M HN 0.155 nan 8.290 nan 0.000 0.497 245 M N 1.874 121.521 119.600 0.078 0.000 2.219 245 M HA 0.126 4.038 4.480 -0.945 0.000 0.353 245 M C -1.874 174.448 176.300 0.037 0.000 1.304 245 M CA -1.279 54.050 55.300 0.048 0.000 1.115 245 M CB 0.134 32.757 32.600 0.039 0.000 1.664 245 M HN -0.201 nan 8.290 nan 0.000 0.459 246 P HA 0.053 nan 4.420 nan 0.000 0.268 246 P C 0.129 177.433 177.300 0.005 0.000 1.282 246 P CA 0.248 63.355 63.100 0.012 0.000 0.880 246 P CB 0.034 31.740 31.700 0.009 0.000 0.971 247 T N -1.432 113.123 114.554 0.002 0.000 3.043 247 T HA 0.078 3.861 4.350 -0.945 0.000 0.272 247 T C 1.399 176.089 174.700 -0.017 0.000 0.990 247 T CA -0.264 61.831 62.100 -0.009 0.000 0.897 247 T CB -0.319 68.543 68.868 -0.010 0.000 1.111 247 T HN 0.223 nan 8.240 nan 0.000 0.529 248 E N 2.166 122.357 120.200 -0.015 0.000 2.108 248 E HA -0.127 3.656 4.350 -0.945 0.000 0.203 248 E C 1.434 178.021 176.600 -0.021 0.000 1.022 248 E CA 1.525 57.913 56.400 -0.020 0.000 0.823 248 E CB -0.602 29.088 29.700 -0.017 0.000 0.744 248 E HN 0.604 nan 8.360 nan 0.000 0.456 249 G N 0.653 109.443 108.800 -0.016 0.000 4.464 249 G HA2 0.203 3.595 3.960 -0.945 0.000 0.297 249 G HA3 0.203 3.595 3.960 -0.945 0.000 0.297 249 G C -1.330 173.560 174.900 -0.016 0.000 1.342 249 G CA -0.443 44.647 45.100 -0.016 0.000 1.335 249 G HN 0.059 nan 8.290 nan 0.000 0.609 250 D N -0.170 120.218 120.400 -0.021 0.000 2.457 250 D HA 0.274 4.347 4.640 -0.945 0.000 0.240 250 D C -0.857 175.426 176.300 -0.028 0.000 1.041 250 D CA -0.483 53.503 54.000 -0.023 0.000 0.861 250 D CB 2.078 42.862 40.800 -0.026 0.000 1.394 250 D HN 0.024 nan 8.370 nan 0.000 0.473 251 D N 0.571 120.954 120.400 -0.027 0.000 2.344 251 D HA 0.026 4.099 4.640 -0.945 0.000 0.253 251 D C 1.148 177.422 176.300 -0.043 0.000 1.255 251 D CA 0.263 54.245 54.000 -0.030 0.000 0.894 251 D CB 0.963 41.749 40.800 -0.023 0.000 1.067 251 D HN 0.173 nan 8.370 nan 0.000 0.492 252 S N 2.869 118.540 115.700 -0.048 0.000 2.381 252 S HA -0.273 3.630 4.470 -0.945 0.000 0.230 252 S C 1.943 176.498 174.600 -0.074 0.000 1.052 252 S CA 2.142 60.304 58.200 -0.063 0.000 1.068 252 S CB -0.260 62.904 63.200 -0.060 0.000 0.918 252 S HN 0.517 nan 8.310 nan 0.000 0.448 253 S N -0.057 115.606 115.700 -0.061 0.000 2.442 253 S HA 0.011 3.913 4.470 -0.945 0.000 0.236 253 S C 1.407 175.965 174.600 -0.070 0.000 1.007 253 S CA 1.195 59.357 58.200 -0.063 0.000 0.965 253 S CB -0.224 62.952 63.200 -0.040 0.000 0.773 253 S HN 0.657 nan 8.310 nan 0.000 0.504 254 K N 0.266 120.631 120.400 -0.058 0.000 2.447 254 K HA 0.254 4.007 4.320 -0.945 0.000 0.205 254 K C -0.276 176.293 176.600 -0.052 0.000 1.059 254 K CA -0.106 56.153 56.287 -0.048 0.000 1.065 254 K CB 0.968 33.456 32.500 -0.021 0.000 0.885 254 K HN 0.086 nan 8.250 nan 0.000 0.545 255 S N 1.037 116.695 115.700 -0.070 0.000 2.420 255 S HA 0.166 4.069 4.470 -0.945 0.000 0.313 255 S C 1.190 175.731 174.600 -0.099 0.000 1.079 255 S CA -0.594 57.567 58.200 -0.065 0.000 1.104 255 S CB 0.944 64.111 63.200 -0.056 0.000 0.969 255 S HN -0.021 nan 8.310 nan 0.000 0.471 256 V N 8.123 127.992 119.914 -0.076 0.000 2.358 256 V HA -0.030 3.523 4.120 -0.945 0.000 0.246 256 V C -0.937 175.094 176.094 -0.106 0.000 1.047 256 V CA 1.400 63.644 62.300 -0.094 0.000 1.035 256 V CB -1.287 30.557 31.823 0.034 0.000 0.658 256 V HN 0.624 nan 8.190 nan 0.000 0.452 257 P HA -0.160 nan 4.420 nan 0.000 0.215 257 P C 2.063 179.311 177.300 -0.087 0.000 1.157 257 P CA 1.298 64.355 63.100 -0.071 0.000 0.868 257 P CB -0.072 31.609 31.700 -0.031 0.000 0.788 258 L N -0.550 120.628 121.223 -0.075 0.000 2.083 258 L HA -0.127 3.646 4.340 -0.945 0.000 0.209 258 L C 2.026 178.834 176.870 -0.105 0.000 1.083 258 L CA 2.281 57.079 54.840 -0.069 0.000 0.752 258 L CB -1.383 40.638 42.059 -0.064 0.000 0.899 258 L HN -0.054 nan 8.230 nan 0.000 0.433 259 A N -0.133 122.595 122.820 -0.154 0.000 1.933 259 A HA -0.185 3.568 4.320 -0.945 0.000 0.218 259 A C 2.250 179.692 177.584 -0.236 0.000 1.175 259 A CA 1.363 53.277 52.037 -0.205 0.000 0.628 259 A CB -0.545 18.278 19.000 -0.294 0.000 0.814 259 A HN 0.494 nan 8.150 nan 0.000 0.444 260 L N -0.957 120.091 121.223 -0.291 0.000 2.093 260 L HA -0.217 3.556 4.340 -0.945 0.000 0.208 260 L C 2.871 179.450 176.870 -0.485 0.000 1.085 260 L CA 1.340 55.869 54.840 -0.517 0.000 0.755 260 L CB -0.552 41.152 42.059 -0.591 0.000 0.904 260 L HN 0.521 nan 8.230 nan 0.000 0.435 261 Q N -0.532 119.165 119.800 -0.172 0.000 2.084 261 Q HA -0.237 3.536 4.340 -0.945 0.000 0.202 261 Q C 2.273 178.413 176.000 0.234 0.000 0.978 261 Q CA 1.347 57.224 55.803 0.123 0.000 0.844 261 Q CB -0.126 28.711 28.738 0.165 0.000 0.898 261 Q HN 0.374 nan 8.270 nan 0.000 0.426 262 R N 0.351 120.892 120.500 0.069 0.000 2.070 262 R HA -0.139 3.634 4.340 -0.945 0.000 0.233 262 R C 2.214 178.605 176.300 0.151 0.000 1.137 262 R CA 1.380 57.532 56.100 0.087 0.000 0.945 262 R CB -0.224 30.063 30.300 -0.022 0.000 0.845 262 R HN 0.096 nan 8.270 nan 0.000 0.430 263 V N 0.944 120.880 119.914 0.037 0.000 2.332 263 V HA -0.259 3.294 4.120 -0.945 0.000 0.248 263 V C 2.235 178.474 176.094 0.242 0.000 1.055 263 V CA 1.656 63.990 62.300 0.057 0.000 1.038 263 V CB -0.618 31.170 31.823 -0.058 0.000 0.651 263 V HN 0.264 nan 8.190 nan 0.000 0.450 264 F N -0.806 119.219 119.950 0.126 0.000 2.186 264 F HA -0.115 3.846 4.527 -0.944 0.000 0.299 264 F C 2.330 178.391 175.800 0.435 0.000 1.090 264 F CA 1.119 59.272 58.000 0.255 0.000 1.307 264 F CB -1.283 37.826 39.000 0.182 0.000 1.019 264 F HN 0.237 nan 8.300 nan 0.000 0.489 265 Y N 1.395 122.046 120.300 0.585 0.000 2.145 265 Y HA -0.210 3.773 4.550 -0.944 0.000 0.286 265 Y C 2.361 178.493 175.900 0.387 0.000 1.145 265 Y CA 1.885 60.277 58.100 0.487 0.000 1.148 265 Y CB -0.240 38.362 38.460 0.237 0.000 0.981 265 Y HN -0.049 nan 8.280 nan 0.000 0.507 266 E N 0.525 120.961 120.200 0.394 0.000 2.038 266 E HA -0.233 3.549 4.350 -0.945 0.000 0.195 266 E C 2.374 179.006 176.600 0.053 0.000 1.000 266 E CA 1.590 58.122 56.400 0.219 0.000 0.803 266 E CB -0.848 28.938 29.700 0.143 0.000 0.750 266 E HN 0.540 nan 8.360 nan 0.000 0.448 267 L N 0.721 121.885 121.223 -0.098 0.000 2.129 267 L HA -0.246 3.527 4.340 -0.945 0.000 0.212 267 L C 2.777 179.470 176.870 -0.295 0.000 1.087 267 L CA 1.431 56.025 54.840 -0.411 0.000 0.757 267 L CB -0.337 41.023 42.059 -1.166 0.000 0.896 267 L HN 0.205 nan 8.230 nan 0.000 0.434 268 Q N -1.324 118.434 119.800 -0.069 0.000 2.331 268 Q HA -0.131 3.641 4.340 -0.945 0.000 0.203 268 Q C 1.544 177.332 176.000 -0.353 0.000 0.944 268 Q CA 1.019 56.821 55.803 -0.002 0.000 0.892 268 Q CB 0.297 29.108 28.738 0.122 0.000 0.983 268 Q HN 0.601 nan 8.270 nan 0.000 0.482 269 H N -1.703 117.289 119.070 -0.131 0.000 2.800 269 H HA 0.257 4.247 4.556 -0.944 0.000 0.257 269 H C 0.410 175.723 175.328 -0.025 0.000 0.967 269 H CA 0.297 56.272 56.048 -0.122 0.000 1.192 269 H CB 0.521 30.120 29.762 -0.271 0.000 1.441 269 H HN -0.008 nan 8.280 nan 0.000 0.461 270 S N 0.895 116.663 115.700 0.113 0.000 2.576 270 S HA -0.034 3.869 4.470 -0.945 0.000 0.272 270 S C 0.824 175.458 174.600 0.056 0.000 1.352 270 S CA 0.234 58.485 58.200 0.086 0.000 1.021 270 S CB 0.408 63.652 63.200 0.073 0.000 0.887 270 S HN 0.586 nan 8.310 nan 0.000 0.542 271 D N 0.570 121.001 120.400 0.051 0.000 2.469 271 D HA 0.140 4.213 4.640 -0.945 0.000 0.213 271 D C 0.068 176.391 176.300 0.039 0.000 1.135 271 D CA -0.070 53.954 54.000 0.041 0.000 0.834 271 D CB -0.048 40.774 40.800 0.038 0.000 1.009 271 D HN 0.615 nan 8.370 nan 0.000 0.507 272 K N 0.040 120.464 120.400 0.041 0.000 2.340 272 K HA 0.633 4.386 4.320 -0.945 0.000 0.244 272 K C -3.078 173.543 176.600 0.036 0.000 0.973 272 K CA -2.178 54.132 56.287 0.037 0.000 0.828 272 K CB 1.474 33.995 32.500 0.034 0.000 1.226 272 K HN -0.369 nan 8.250 nan 0.000 0.437 273 P HA -0.131 nan 4.420 nan 0.000 0.261 273 P C -0.663 176.651 177.300 0.022 0.000 1.165 273 P CA 0.002 63.121 63.100 0.032 0.000 0.759 273 P CB 0.363 32.082 31.700 0.033 0.000 0.772 274 V N 3.928 123.849 119.914 0.011 0.000 2.607 274 V HA 0.475 4.028 4.120 -0.945 0.000 0.289 274 V C 1.155 177.243 176.094 -0.010 0.000 1.053 274 V CA 0.028 62.328 62.300 0.001 0.000 0.996 274 V CB 1.217 33.029 31.823 -0.018 0.000 0.995 274 V HN 0.710 nan 8.190 nan 0.000 0.476 275 G N 1.530 110.321 108.800 -0.014 0.000 2.451 275 G HA2 0.512 3.905 3.960 -0.945 0.000 0.303 275 G HA3 0.512 3.905 3.960 -0.945 0.000 0.303 275 G C 0.481 175.345 174.900 -0.060 0.000 1.166 275 G CA 0.317 45.399 45.100 -0.030 0.000 0.884 275 G HN 0.861 nan 8.290 nan 0.000 0.514 276 T N -2.309 112.196 114.554 -0.083 0.000 3.170 276 T HA 0.225 4.008 4.350 -0.945 0.000 0.288 276 T C 1.455 176.050 174.700 -0.175 0.000 0.992 276 T CA -0.258 61.759 62.100 -0.139 0.000 0.909 276 T CB 0.233 69.012 68.868 -0.148 0.000 1.133 276 T HN 0.428 nan 8.240 nan 0.000 0.530 277 K N 1.765 122.093 120.400 -0.121 0.000 2.063 277 K HA -0.061 3.692 4.320 -0.945 0.000 0.208 277 K C 2.094 178.593 176.600 -0.169 0.000 1.048 277 K CA 1.396 57.615 56.287 -0.114 0.000 0.928 277 K CB -0.079 32.387 32.500 -0.057 0.000 0.713 277 K HN 0.345 nan 8.250 nan 0.000 0.442 278 K N 0.589 120.888 120.400 -0.168 0.000 2.097 278 K HA -0.146 3.607 4.320 -0.945 0.000 0.206 278 K C 2.102 178.512 176.600 -0.316 0.000 1.049 278 K CA 0.860 57.031 56.287 -0.193 0.000 0.933 278 K CB -0.133 32.278 32.500 -0.149 0.000 0.717 278 K HN 0.029 nan 8.250 nan 0.000 0.442 279 L N 0.987 121.968 121.223 -0.402 0.000 2.005 279 L HA -0.128 3.644 4.340 -0.945 0.000 0.207 279 L C 2.146 178.377 176.870 -1.064 0.000 1.072 279 L CA 1.947 56.388 54.840 -0.665 0.000 0.744 279 L CB -0.959 40.741 42.059 -0.598 0.000 0.895 279 L HN 0.018 nan 8.230 nan 0.000 0.433 280 T N -0.509 113.530 114.554 -0.859 0.000 2.737 280 T HA -0.273 3.510 4.350 -0.945 0.000 0.269 280 T C 1.933 176.195 174.700 -0.731 0.000 1.040 280 T CA 1.895 63.407 62.100 -0.981 0.000 1.142 280 T CB -0.180 68.415 68.868 -0.455 0.000 0.861 280 T HN 0.362 nan 8.240 nan 0.000 0.456 281 K N 0.183 120.333 120.400 -0.417 0.000 2.155 281 K HA 0.017 3.770 4.320 -0.945 0.000 0.203 281 K C 2.424 178.888 176.600 -0.226 0.000 1.052 281 K CA 1.060 57.224 56.287 -0.204 0.000 0.948 281 K CB -0.039 32.386 32.500 -0.125 0.000 0.728 281 K HN 0.160 nan 8.250 nan 0.000 0.448 282 S N 0.548 116.018 115.700 -0.383 0.000 2.402 282 S HA -0.069 3.834 4.470 -0.945 0.000 0.229 282 S C 1.297 175.811 174.600 -0.144 0.000 1.021 282 S CA 0.844 58.875 58.200 -0.282 0.000 0.974 282 S CB -0.246 62.732 63.200 -0.370 0.000 0.800 282 S HN 0.255 nan 8.310 nan 0.000 0.484 283 F N 1.235 121.000 119.950 -0.308 0.000 2.546 283 F HA 0.190 4.149 4.527 -0.948 0.000 0.298 283 F C 1.982 177.790 175.800 0.013 0.000 1.120 283 F CA 0.087 57.937 58.000 -0.251 0.000 1.456 283 F CB -1.204 37.394 39.000 -0.671 0.000 1.088 283 F HN 0.320 nan 8.300 nan 0.000 0.572 284 G N -1.054 107.854 108.800 0.180 0.000 2.203 284 G HA2 -0.247 3.146 3.960 -0.945 0.000 0.231 284 G HA3 -0.247 3.146 3.960 -0.945 0.000 0.231 284 G C -0.349 174.813 174.900 0.437 0.000 1.058 284 G CA -0.594 44.653 45.100 0.245 0.000 0.781 284 G HN 0.107 nan 8.290 nan 0.000 0.496 285 W N 0.695 122.062 121.300 0.111 0.000 2.449 285 W HA 0.657 4.748 4.660 -0.948 0.000 0.331 285 W C 0.737 177.308 176.519 0.087 0.000 1.119 285 W CA -1.377 56.036 57.345 0.114 0.000 1.240 285 W CB 0.586 30.135 29.460 0.149 0.000 1.251 285 W HN 0.273 nan 8.180 nan 0.000 0.576 286 E N -0.064 120.315 120.200 0.299 0.000 2.280 286 E HA 0.148 3.931 4.350 -0.945 0.000 0.264 286 E C 1.044 177.787 176.600 0.238 0.000 1.064 286 E CA -0.178 56.341 56.400 0.199 0.000 0.900 286 E CB 0.967 30.742 29.700 0.126 0.000 1.123 286 E HN 0.391 nan 8.360 nan 0.000 0.418 287 T N -1.325 113.351 114.554 0.204 0.000 3.098 287 T HA -0.113 3.670 4.350 -0.945 0.000 0.266 287 T C 1.642 176.533 174.700 0.319 0.000 1.145 287 T CA 0.589 62.839 62.100 0.249 0.000 1.092 287 T CB -0.259 68.733 68.868 0.206 0.000 0.908 287 T HN 0.490 nan 8.240 nan 0.000 0.526 288 L N -0.677 120.685 121.223 0.232 0.000 2.341 288 L HA 0.167 3.940 4.340 -0.945 0.000 0.214 288 L C 1.574 178.586 176.870 0.236 0.000 1.115 288 L CA 1.132 56.108 54.840 0.226 0.000 0.820 288 L CB -0.365 41.752 42.059 0.096 0.000 0.944 288 L HN -0.049 nan 8.230 nan 0.000 0.452 289 D N 1.097 121.576 120.400 0.132 0.000 2.264 289 D HA -0.119 3.953 4.640 -0.945 0.000 0.208 289 D C 2.153 178.461 176.300 0.013 0.000 0.966 289 D CA 1.510 55.463 54.000 -0.078 0.000 0.864 289 D CB 0.226 40.748 40.800 -0.465 0.000 0.933 289 D HN 0.589 nan 8.370 nan 0.000 0.499 290 S N -0.696 115.138 115.700 0.224 0.000 2.720 290 S HA 0.019 3.922 4.470 -0.945 0.000 0.222 290 S C 1.024 175.513 174.600 -0.185 0.000 0.958 290 S CA -0.099 58.191 58.200 0.151 0.000 0.943 290 S CB -0.477 62.775 63.200 0.086 0.000 0.779 290 S HN 0.105 nan 8.310 nan 0.000 0.526 291 F N 0.480 120.504 119.950 0.123 0.000 2.706 291 F HA 0.533 4.494 4.527 -0.943 0.000 0.313 291 F C 0.635 176.459 175.800 0.041 0.000 1.096 291 F CA -0.592 57.462 58.000 0.090 0.000 1.219 291 F CB 0.244 39.281 39.000 0.062 0.000 1.051 291 F HN 0.133 nan 8.300 nan 0.000 0.568 292 M N 0.798 120.463 119.600 0.109 0.000 2.318 292 M HA 0.297 4.210 4.480 -0.945 0.000 0.347 292 M C -0.414 175.780 176.300 -0.178 0.000 1.175 292 M CA -0.194 55.059 55.300 -0.078 0.000 1.075 292 M CB 1.371 33.850 32.600 -0.201 0.000 1.614 292 M HN -0.020 nan 8.290 nan 0.000 0.456 293 Q N 2.765 122.428 119.800 -0.229 0.000 2.261 293 Q HA 0.370 4.143 4.340 -0.945 0.000 0.252 293 Q C -0.920 174.744 176.000 -0.560 0.000 0.915 293 Q CA -0.286 55.406 55.803 -0.185 0.000 0.915 293 Q CB 1.264 30.003 28.738 0.001 0.000 1.204 293 Q HN 0.541 nan 8.270 nan 0.000 0.421 294 H N 0.174 118.957 119.070 -0.479 0.000 2.908 294 H HA 0.243 4.231 4.556 -0.947 0.000 0.350 294 H C -1.134 174.019 175.328 -0.292 0.000 1.217 294 H CA -0.765 54.930 56.048 -0.589 0.000 1.168 294 H CB 1.840 30.969 29.762 -1.055 0.000 1.891 294 H HN 0.640 nan 8.280 nan 0.000 0.566 295 D N 1.162 121.574 120.400 0.020 0.000 2.249 295 D HA 0.024 4.097 4.640 -0.945 0.000 0.246 295 D C 0.959 177.309 176.300 0.084 0.000 1.114 295 D CA -0.143 53.960 54.000 0.172 0.000 0.854 295 D CB 2.064 42.966 40.800 0.171 0.000 1.132 295 D HN 0.198 nan 8.370 nan 0.000 0.461 296 V N 4.469 124.385 119.914 0.003 0.000 2.594 296 V HA -0.174 3.379 4.120 -0.945 0.000 0.253 296 V C 2.115 178.200 176.094 -0.015 0.000 1.069 296 V CA 1.681 63.917 62.300 -0.107 0.000 1.082 296 V CB -0.128 31.428 31.823 -0.446 0.000 0.680 296 V HN 0.637 nan 8.190 nan 0.000 0.469 297 Q N -0.127 119.702 119.800 0.048 0.000 2.187 297 Q HA -0.211 3.561 4.340 -0.945 0.000 0.199 297 Q C 2.172 178.175 176.000 0.004 0.000 0.957 297 Q CA 2.008 57.798 55.803 -0.022 0.000 0.857 297 Q CB -0.011 28.684 28.738 -0.071 0.000 0.929 297 Q HN 0.859 nan 8.270 nan 0.000 0.453 298 E N 0.234 120.454 120.200 0.033 0.000 2.072 298 E HA -0.142 3.641 4.350 -0.945 0.000 0.191 298 E C 2.203 178.778 176.600 -0.043 0.000 0.985 298 E CA 0.527 56.922 56.400 -0.009 0.000 0.801 298 E CB -0.112 29.580 29.700 -0.015 0.000 0.750 298 E HN 0.344 nan 8.360 nan 0.000 0.452 299 L N 0.728 121.939 121.223 -0.020 0.000 2.012 299 L HA -0.211 3.561 4.340 -0.945 0.000 0.210 299 L C 2.668 179.510 176.870 -0.047 0.000 1.073 299 L CA 1.759 56.591 54.840 -0.014 0.000 0.748 299 L CB -0.576 41.554 42.059 0.119 0.000 0.891 299 L HN 0.469 nan 8.230 nan 0.000 0.431 300 C N 0.017 119.294 119.300 -0.038 0.000 2.413 300 C HA -0.203 3.690 4.460 -0.945 0.000 0.276 300 C C 2.878 177.823 174.990 -0.075 0.000 1.248 300 C CA 1.029 60.014 59.018 -0.055 0.000 1.742 300 C CB -0.703 27.007 27.740 -0.050 0.000 2.017 300 C HN 0.510 nan 8.230 nan 0.000 0.481 301 R N 0.465 120.924 120.500 -0.067 0.000 2.080 301 R HA -0.079 3.694 4.340 -0.945 0.000 0.236 301 R C 2.127 178.356 176.300 -0.118 0.000 1.137 301 R CA 2.231 58.278 56.100 -0.089 0.000 0.943 301 R CB -0.975 29.286 30.300 -0.066 0.000 0.846 301 R HN 0.477 nan 8.270 nan 0.000 0.431 302 V N 0.705 120.552 119.914 -0.113 0.000 2.358 302 V HA -0.191 3.362 4.120 -0.945 0.000 0.246 302 V C 2.372 178.383 176.094 -0.138 0.000 1.047 302 V CA 1.649 63.871 62.300 -0.130 0.000 1.035 302 V CB -0.563 31.172 31.823 -0.147 0.000 0.658 302 V HN 0.316 nan 8.190 nan 0.000 0.452 303 L N -0.540 120.599 121.223 -0.139 0.000 2.017 303 L HA -0.164 3.609 4.340 -0.945 0.000 0.208 303 L C 2.402 179.226 176.870 -0.076 0.000 1.073 303 L CA 1.916 56.686 54.840 -0.116 0.000 0.745 303 L CB -0.276 41.734 42.059 -0.082 0.000 0.894 303 L HN 0.313 nan 8.230 nan 0.000 0.432 304 L N -0.331 120.837 121.223 -0.091 0.000 2.083 304 L HA -0.274 3.498 4.340 -0.945 0.000 0.209 304 L C 2.176 179.005 176.870 -0.068 0.000 1.083 304 L CA 1.823 56.613 54.840 -0.084 0.000 0.752 304 L CB -0.586 41.383 42.059 -0.150 0.000 0.899 304 L HN 0.386 nan 8.230 nan 0.000 0.433 305 D N -0.160 120.171 120.400 -0.114 0.000 2.178 305 D HA -0.213 3.860 4.640 -0.945 0.000 0.202 305 D C 1.921 178.184 176.300 -0.062 0.000 0.974 305 D CA 1.231 55.162 54.000 -0.114 0.000 0.841 305 D CB 0.059 40.772 40.800 -0.145 0.000 0.953 305 D HN 0.235 nan 8.370 nan 0.000 0.478 306 N N -0.817 117.849 118.700 -0.057 0.000 2.080 306 N HA -0.147 4.025 4.740 -0.945 0.000 0.189 306 N C 1.749 177.255 175.510 -0.007 0.000 1.036 306 N CA 1.205 54.236 53.050 -0.031 0.000 0.846 306 N CB 0.133 38.599 38.487 -0.035 0.000 1.015 306 N HN 0.029 nan 8.380 nan 0.000 0.423 307 V N 1.366 121.279 119.914 -0.002 0.000 2.407 307 V HA -0.194 3.359 4.120 -0.945 0.000 0.248 307 V C 2.277 178.389 176.094 0.031 0.000 1.055 307 V CA 1.813 64.122 62.300 0.016 0.000 1.049 307 V CB -0.672 31.165 31.823 0.023 0.000 0.662 307 V HN 0.442 nan 8.190 nan 0.000 0.455 308 E N 0.701 120.924 120.200 0.037 0.000 2.106 308 E HA -0.289 3.493 4.350 -0.945 0.000 0.192 308 E C 2.050 178.672 176.600 0.037 0.000 0.984 308 E CA 1.646 58.082 56.400 0.059 0.000 0.806 308 E CB -0.168 29.584 29.700 0.085 0.000 0.750 308 E HN 0.681 nan 8.360 nan 0.000 0.458 309 N N 0.504 119.213 118.700 0.016 0.000 2.043 309 N HA -0.181 3.991 4.740 -0.945 0.000 0.193 309 N C 1.693 177.211 175.510 0.014 0.000 1.037 309 N CA 1.645 54.701 53.050 0.010 0.000 0.851 309 N CB 0.038 38.523 38.487 -0.002 0.000 1.027 309 N HN -0.051 nan 8.380 nan 0.000 0.422 310 K N 0.042 120.450 120.400 0.013 0.000 2.209 310 K HA -0.055 3.697 4.320 -0.945 0.000 0.204 310 K C 1.773 178.383 176.600 0.018 0.000 1.048 310 K CA 0.932 57.227 56.287 0.013 0.000 0.940 310 K CB -0.235 32.271 32.500 0.010 0.000 0.729 310 K HN 0.489 nan 8.250 nan 0.000 0.451 311 M N 0.356 119.971 119.600 0.025 0.000 2.447 311 M HA -0.028 3.885 4.480 -0.945 0.000 0.264 311 M C 0.347 176.663 176.300 0.027 0.000 1.095 311 M CA 0.553 55.870 55.300 0.029 0.000 1.125 311 M CB 0.050 32.674 32.600 0.041 0.000 1.389 311 M HN -0.134 nan 8.290 nan 0.000 0.459 312 K N 1.007 121.423 120.400 0.026 0.000 2.489 312 K HA 0.125 3.877 4.320 -0.945 0.000 0.278 312 K C 1.042 177.652 176.600 0.018 0.000 1.000 312 K CA 0.740 57.041 56.287 0.023 0.000 1.012 312 K CB 0.205 32.717 32.500 0.021 0.000 0.903 312 K HN 0.434 nan 8.250 nan 0.000 0.485 313 G N 1.548 110.358 108.800 0.016 0.000 2.225 313 G HA2 -0.297 3.096 3.960 -0.945 0.000 0.254 313 G HA3 -0.297 3.096 3.960 -0.945 0.000 0.254 313 G C 0.326 175.234 174.900 0.013 0.000 0.988 313 G CA 0.576 45.684 45.100 0.013 0.000 0.625 313 G HN 0.739 nan 8.290 nan 0.000 0.527 314 T N -2.288 112.276 114.554 0.016 0.000 2.923 314 T HA 0.485 4.268 4.350 -0.945 0.000 0.281 314 T C 1.956 176.666 174.700 0.016 0.000 0.995 314 T CA 0.537 62.647 62.100 0.016 0.000 0.985 314 T CB 1.245 70.125 68.868 0.019 0.000 1.114 314 T HN 1.259 nan 8.240 nan 0.000 0.548 315 C N -0.063 119.247 119.300 0.016 0.000 2.449 315 C HA 0.203 4.095 4.460 -0.945 0.000 0.283 315 C C 1.908 176.908 174.990 0.017 0.000 1.453 315 C CA -0.030 58.997 59.018 0.015 0.000 1.779 315 C CB -1.714 26.035 27.740 0.014 0.000 1.779 315 C HN 0.664 nan 8.230 nan 0.000 0.546 316 V N 1.006 120.933 119.914 0.022 0.000 3.376 316 V HA 0.186 3.739 4.120 -0.945 0.000 0.313 316 V C 0.940 177.050 176.094 0.027 0.000 1.393 316 V CA -0.004 62.311 62.300 0.025 0.000 1.125 316 V CB -0.547 31.296 31.823 0.033 0.000 1.037 316 V HN 0.671 nan 8.190 nan 0.000 0.440 317 E N 0.192 120.407 120.200 0.024 0.000 2.452 317 E HA 0.276 4.059 4.350 -0.945 0.000 0.261 317 E C 1.288 177.904 176.600 0.027 0.000 0.987 317 E CA 0.990 57.407 56.400 0.028 0.000 0.926 317 E CB 0.425 30.139 29.700 0.023 0.000 0.934 317 E HN 0.493 nan 8.360 nan 0.000 0.452 318 G N 3.045 111.867 108.800 0.037 0.000 2.199 318 G HA2 -0.326 3.067 3.960 -0.945 0.000 0.254 318 G HA3 -0.326 3.067 3.960 -0.945 0.000 0.254 318 G C 1.016 175.931 174.900 0.024 0.000 0.982 318 G CA 0.554 45.673 45.100 0.031 0.000 0.632 318 G HN 0.626 nan 8.290 nan 0.000 0.529 319 T N 1.074 115.647 114.554 0.032 0.000 2.652 319 T HA -0.058 3.724 4.350 -0.945 0.000 0.267 319 T C 2.438 177.162 174.700 0.040 0.000 1.039 319 T CA 1.537 63.649 62.100 0.020 0.000 1.153 319 T CB -0.184 68.705 68.868 0.035 0.000 0.863 319 T HN 0.454 nan 8.240 nan 0.000 0.428 320 I N 1.276 121.926 120.570 0.134 0.000 2.163 320 I HA -0.129 3.474 4.170 -0.945 0.000 0.243 320 I C -0.725 175.507 176.117 0.192 0.000 1.085 320 I CA 1.351 62.826 61.300 0.291 0.000 1.347 320 I CB -1.274 36.922 38.000 0.326 0.000 1.044 320 I HN 0.212 nan 8.210 nan 0.000 0.408 321 P HA -0.186 nan 4.420 nan 0.000 0.217 321 P C 1.502 178.686 177.300 -0.193 0.000 1.150 321 P CA 1.357 64.371 63.100 -0.143 0.000 0.832 321 P CB -0.080 31.609 31.700 -0.020 0.000 0.787 322 K N -0.225 120.104 120.400 -0.118 0.000 2.103 322 K HA -0.134 3.619 4.320 -0.945 0.000 0.207 322 K C 1.770 178.233 176.600 -0.228 0.000 1.048 322 K CA 1.280 57.481 56.287 -0.143 0.000 0.930 322 K CB -0.428 32.013 32.500 -0.099 0.000 0.716 322 K HN 0.139 nan 8.250 nan 0.000 0.444 323 L N -1.088 119.940 121.223 -0.324 0.000 2.253 323 L HA 0.047 3.820 4.340 -0.945 0.000 0.205 323 L C 1.415 177.812 176.870 -0.789 0.000 1.078 323 L CA 0.473 54.945 54.840 -0.613 0.000 0.805 323 L CB 0.087 41.602 42.059 -0.906 0.000 0.963 323 L HN 0.094 nan 8.230 nan 0.000 0.459 324 F N -1.490 118.284 119.950 -0.293 0.000 2.724 324 F HA 0.238 4.195 4.527 -0.950 0.000 0.306 324 F C 1.293 176.737 175.800 -0.593 0.000 1.100 324 F CA -0.409 57.357 58.000 -0.390 0.000 1.255 324 F CB 0.219 39.017 39.000 -0.337 0.000 1.072 324 F HN -0.187 nan 8.300 nan 0.000 0.589 325 R N 1.517 121.649 120.500 -0.615 0.000 2.357 325 R HA 0.577 4.350 4.340 -0.945 0.000 0.296 325 R C -0.226 175.724 176.300 -0.582 0.000 1.052 325 R CA 0.042 55.665 56.100 -0.794 0.000 0.988 325 R CB 0.817 30.615 30.300 -0.837 0.000 1.025 325 R HN 0.293 nan 8.270 nan 0.000 0.469 326 G N 2.289 110.548 108.800 -0.901 0.000 2.818 326 G HA2 0.406 3.799 3.960 -0.945 0.000 0.286 326 G HA3 0.406 3.799 3.960 -0.945 0.000 0.286 326 G C -1.574 173.017 174.900 -0.515 0.000 1.364 326 G CA -0.560 44.105 45.100 -0.725 0.000 0.938 326 G HN 0.485 nan 8.290 nan 0.000 0.490 327 K N -0.408 120.035 120.400 0.072 0.000 2.427 327 K HA 0.619 4.372 4.320 -0.945 0.000 0.252 327 K C -0.371 176.488 176.600 0.432 0.000 0.931 327 K CA -0.696 55.737 56.287 0.244 0.000 0.793 327 K CB 1.820 34.393 32.500 0.121 0.000 1.211 327 K HN 0.680 nan 8.250 nan 0.000 0.426 328 M N 1.513 121.319 119.600 0.344 0.000 2.690 328 M HA 0.581 4.494 4.480 -0.945 0.000 0.302 328 M C -1.464 174.882 176.300 0.076 0.000 1.234 328 M CA -1.097 54.285 55.300 0.137 0.000 0.853 328 M CB 2.042 34.566 32.600 -0.125 0.000 1.748 328 M HN 0.278 nan 8.290 nan 0.000 0.469 329 V N 1.085 121.018 119.914 0.031 0.000 2.588 329 V HA 0.611 4.164 4.120 -0.945 0.000 0.304 329 V C -1.092 175.032 176.094 0.049 0.000 1.042 329 V CA -0.146 62.189 62.300 0.058 0.000 0.877 329 V CB 2.081 33.956 31.823 0.087 0.000 0.996 329 V HN 1.006 nan 8.190 nan 0.000 0.425 330 S N 6.560 122.271 115.700 0.019 0.000 2.437 330 S HA 0.714 4.617 4.470 -0.945 0.000 0.305 330 S C -1.024 173.568 174.600 -0.012 0.000 1.109 330 S CA -0.495 57.667 58.200 -0.063 0.000 1.099 330 S CB 0.676 63.813 63.200 -0.105 0.000 1.004 330 S HN 0.872 nan 8.310 nan 0.000 0.475 331 Y N 3.001 123.243 120.300 -0.097 0.000 2.393 331 Y HA 0.814 4.796 4.550 -0.946 0.000 0.341 331 Y C -0.758 175.041 175.900 -0.168 0.000 0.988 331 Y CA -1.459 56.570 58.100 -0.119 0.000 1.078 331 Y CB 0.599 39.002 38.460 -0.095 0.000 1.203 331 Y HN 0.418 nan 8.280 nan 0.000 0.453 332 I N 3.617 124.100 120.570 -0.146 0.000 2.436 332 I HA 0.339 3.942 4.170 -0.945 0.000 0.289 332 I C -0.913 175.060 176.117 -0.239 0.000 1.010 332 I CA -0.812 60.296 61.300 -0.319 0.000 1.098 332 I CB 2.071 39.715 38.000 -0.593 0.000 1.266 332 I HN 0.637 nan 8.210 nan 0.000 0.434 333 Q N 4.745 124.449 119.800 -0.160 0.000 2.331 333 Q HA 0.450 4.223 4.340 -0.945 0.000 0.267 333 Q C -1.287 174.676 176.000 -0.061 0.000 1.006 333 Q CA -0.285 55.471 55.803 -0.078 0.000 0.818 333 Q CB 1.835 30.580 28.738 0.011 0.000 1.276 333 Q HN 0.722 nan 8.270 nan 0.000 0.450 334 C N 3.780 123.082 119.300 0.003 0.000 2.539 334 C HA 0.281 4.174 4.460 -0.945 0.000 0.392 334 C C 1.304 176.314 174.990 0.034 0.000 1.269 334 C CA -0.301 58.756 59.018 0.066 0.000 2.250 334 C CB 0.461 28.289 27.740 0.146 0.000 2.584 334 C HN 0.949 nan 8.230 nan 0.000 0.589 335 K N 1.116 121.536 120.400 0.033 0.000 2.029 335 K HA -0.013 3.739 4.320 -0.945 0.000 0.205 335 K C 0.932 177.541 176.600 0.014 0.000 1.042 335 K CA 0.993 57.292 56.287 0.020 0.000 0.949 335 K CB 0.071 32.583 32.500 0.020 0.000 0.740 335 K HN 0.650 nan 8.250 nan 0.000 0.442 336 E N 1.597 121.804 120.200 0.011 0.000 2.349 336 E HA 0.078 3.860 4.350 -0.945 0.000 0.201 336 E C -0.134 176.450 176.600 -0.025 0.000 1.087 336 E CA -0.040 56.359 56.400 -0.000 0.000 1.128 336 E CB 0.314 30.017 29.700 0.005 0.000 1.188 336 E HN 0.072 nan 8.360 nan 0.000 0.445 337 V N -1.308 118.585 119.914 -0.036 0.000 3.167 337 V HA 0.335 3.888 4.120 -0.945 0.000 0.293 337 V C -2.089 173.985 176.094 -0.034 0.000 1.379 337 V CA -1.104 61.136 62.300 -0.099 0.000 1.019 337 V CB 2.715 34.367 31.823 -0.286 0.000 1.115 337 V HN -0.083 nan 8.190 nan 0.000 0.442 338 D N 3.056 123.445 120.400 -0.018 0.000 2.479 338 D HA 0.498 4.570 4.640 -0.945 0.000 0.218 338 D C -1.273 175.120 176.300 0.155 0.000 1.131 338 D CA 0.331 54.363 54.000 0.052 0.000 0.916 338 D CB 0.328 41.157 40.800 0.049 0.000 1.022 338 D HN 0.727 nan 8.370 nan 0.000 0.515 339 Y N 2.874 123.168 120.300 -0.011 0.000 2.287 339 Y HA 0.277 4.260 4.550 -0.945 0.000 0.321 339 Y C -1.482 174.449 175.900 0.051 0.000 1.173 339 Y CA -1.029 57.096 58.100 0.041 0.000 1.124 339 Y CB 0.800 39.298 38.460 0.062 0.000 1.201 339 Y HN 0.192 nan 8.280 nan 0.000 0.421 340 R N 3.878 124.151 120.500 -0.378 0.000 2.637 340 R HA 0.753 4.526 4.340 -0.945 0.000 0.291 340 R C -1.501 174.491 176.300 -0.513 0.000 0.963 340 R CA -0.611 55.276 56.100 -0.356 0.000 0.901 340 R CB 2.004 32.216 30.300 -0.146 0.000 1.160 340 R HN 0.567 nan 8.270 nan 0.000 0.457 341 S N 2.251 117.718 115.700 -0.388 0.000 2.614 341 S HA 0.364 4.267 4.470 -0.945 0.000 0.288 341 S C -1.427 173.114 174.600 -0.098 0.000 1.137 341 S CA -0.857 57.190 58.200 -0.254 0.000 0.992 341 S CB 1.183 64.255 63.200 -0.214 0.000 1.026 341 S HN 0.620 nan 8.310 nan 0.000 0.486 342 D N 2.403 122.782 120.400 -0.035 0.000 2.385 342 D HA 0.574 4.647 4.640 -0.945 0.000 0.254 342 D C -0.242 176.070 176.300 0.021 0.000 1.053 342 D CA -0.506 53.502 54.000 0.012 0.000 0.992 342 D CB 0.756 41.570 40.800 0.024 0.000 1.145 342 D HN 0.292 nan 8.370 nan 0.000 0.523 343 R N 0.943 121.461 120.500 0.030 0.000 2.879 343 R HA 0.155 3.928 4.340 -0.945 0.000 0.291 343 R C -1.177 175.148 176.300 0.042 0.000 1.246 343 R CA -0.432 55.688 56.100 0.034 0.000 1.083 343 R CB 0.842 31.158 30.300 0.025 0.000 1.274 343 R HN 0.464 nan 8.270 nan 0.000 0.393 344 R N 2.124 122.655 120.500 0.052 0.000 2.357 344 R HA 0.417 4.189 4.340 -0.945 0.000 0.296 344 R C -0.331 176.015 176.300 0.076 0.000 1.052 344 R CA -0.361 55.778 56.100 0.066 0.000 0.988 344 R CB 1.394 31.733 30.300 0.066 0.000 1.025 344 R HN 0.434 nan 8.270 nan 0.000 0.469 345 E N 1.244 121.505 120.200 0.102 0.000 2.331 345 E HA 0.199 3.981 4.350 -0.945 0.000 0.275 345 E C -1.278 175.434 176.600 0.188 0.000 0.895 345 E CA -0.874 55.600 56.400 0.123 0.000 0.753 345 E CB 2.124 31.890 29.700 0.110 0.000 1.216 345 E HN 0.392 nan 8.360 nan 0.000 0.434 346 D N 0.987 121.490 120.400 0.172 0.000 2.354 346 D HA 0.325 4.398 4.640 -0.945 0.000 0.247 346 D C -0.730 175.753 176.300 0.305 0.000 1.138 346 D CA 0.222 54.327 54.000 0.174 0.000 0.958 346 D CB 0.709 41.588 40.800 0.132 0.000 1.144 346 D HN 0.370 nan 8.370 nan 0.000 0.458 347 Y N -2.211 118.219 120.300 0.217 0.000 2.592 347 Y HA 0.403 4.384 4.550 -0.947 0.000 0.334 347 Y C -1.116 174.972 175.900 0.314 0.000 1.136 347 Y CA -0.951 57.305 58.100 0.261 0.000 1.042 347 Y CB 0.536 39.117 38.460 0.202 0.000 1.325 347 Y HN 0.217 nan 8.280 nan 0.000 0.457 348 Y N 0.713 121.110 120.300 0.162 0.000 2.453 348 Y HA 0.270 4.252 4.550 -0.947 0.000 0.247 348 Y C -0.442 175.566 175.900 0.181 0.000 1.124 348 Y CA -0.139 58.009 58.100 0.081 0.000 1.243 348 Y CB 0.763 39.240 38.460 0.028 0.000 1.213 348 Y HN 0.812 nan 8.280 nan 0.000 0.523 349 D N -1.151 119.520 120.400 0.452 0.000 2.671 349 D HA 0.341 4.414 4.640 -0.945 0.000 0.273 349 D C -1.100 175.328 176.300 0.213 0.000 1.264 349 D CA -0.486 53.703 54.000 0.316 0.000 0.788 349 D CB 1.065 41.999 40.800 0.224 0.000 1.324 349 D HN -0.065 nan 8.370 nan 0.000 0.424 350 I N -0.051 120.535 120.570 0.027 0.000 2.498 350 I HA 0.255 3.858 4.170 -0.945 0.000 0.290 350 I C -0.726 175.305 176.117 -0.143 0.000 1.032 350 I CA -0.957 60.248 61.300 -0.159 0.000 1.073 350 I CB 1.973 39.725 38.000 -0.414 0.000 1.251 350 I HN 0.111 nan 8.210 nan 0.000 0.426 351 Q N 5.972 125.733 119.800 -0.064 0.000 2.337 351 Q HA 0.502 4.275 4.340 -0.945 0.000 0.255 351 Q C -1.039 174.921 176.000 -0.066 0.000 0.997 351 Q CA 0.165 55.947 55.803 -0.034 0.000 0.925 351 Q CB 1.089 29.860 28.738 0.055 0.000 1.212 351 Q HN 0.477 nan 8.270 nan 0.000 0.436 352 L N 1.503 122.616 121.223 -0.184 0.000 2.272 352 L HA 0.417 4.190 4.340 -0.945 0.000 0.289 352 L C 0.096 176.830 176.870 -0.226 0.000 1.032 352 L CA -0.694 54.007 54.840 -0.232 0.000 0.810 352 L CB 1.680 43.547 42.059 -0.320 0.000 1.205 352 L HN 0.491 nan 8.230 nan 0.000 0.422 353 S N 2.690 118.303 115.700 -0.144 0.000 2.549 353 S HA 0.214 4.117 4.470 -0.945 0.000 0.283 353 S C 1.062 175.535 174.600 -0.212 0.000 1.320 353 S CA -0.405 57.710 58.200 -0.142 0.000 1.058 353 S CB 0.645 63.802 63.200 -0.071 0.000 0.882 353 S HN 0.379 nan 8.310 nan 0.000 0.498 354 I N 1.825 122.238 120.570 -0.261 0.000 3.136 354 I HA 0.197 3.800 4.170 -0.945 0.000 0.262 354 I C 0.912 176.976 176.117 -0.088 0.000 1.132 354 I CA 0.389 61.491 61.300 -0.330 0.000 1.450 354 I CB -1.038 36.682 38.000 -0.466 0.000 1.315 354 I HN 0.416 nan 8.210 nan 0.000 0.460 355 K N 2.208 122.566 120.400 -0.071 0.000 2.473 355 K HA 0.180 3.933 4.320 -0.945 0.000 0.277 355 K C 1.057 177.669 176.600 0.019 0.000 1.052 355 K CA 1.123 57.402 56.287 -0.014 0.000 1.114 355 K CB -0.478 32.015 32.500 -0.012 0.000 0.869 355 K HN 0.527 nan 8.250 nan 0.000 0.481 356 G N 3.144 111.968 108.800 0.040 0.000 2.179 356 G HA2 -0.238 3.154 3.960 -0.945 0.000 0.260 356 G HA3 -0.238 3.154 3.960 -0.945 0.000 0.260 356 G C -0.384 174.562 174.900 0.076 0.000 0.977 356 G CA 0.308 45.438 45.100 0.049 0.000 0.641 356 G HN 0.493 nan 8.290 nan 0.000 0.533 357 K N 0.304 120.777 120.400 0.122 0.000 2.206 357 K HA 0.509 4.262 4.320 -0.945 0.000 0.264 357 K C 0.928 177.661 176.600 0.223 0.000 0.967 357 K CA -0.681 55.718 56.287 0.186 0.000 0.844 357 K CB 1.673 34.338 32.500 0.274 0.000 1.099 357 K HN 0.248 nan 8.250 nan 0.000 0.441 358 K N 1.039 121.499 120.400 0.100 0.000 2.314 358 K HA 0.014 3.767 4.320 -0.945 0.000 0.198 358 K C 0.615 177.085 176.600 -0.217 0.000 1.045 358 K CA 0.623 56.910 56.287 0.000 0.000 0.988 358 K CB 0.246 32.739 32.500 -0.012 0.000 0.783 358 K HN 0.736 nan 8.250 nan 0.000 0.484 359 N N -1.419 117.097 118.700 -0.307 0.000 3.106 359 N HA 0.096 4.268 4.740 -0.945 0.000 0.253 359 N C 0.352 175.501 175.510 -0.601 0.000 1.506 359 N CA -0.694 51.937 53.050 -0.699 0.000 0.876 359 N CB 0.701 39.042 38.487 -0.242 0.000 1.452 359 N HN -0.344 nan 8.380 nan 0.000 0.542 360 I N 0.077 120.289 120.570 -0.598 0.000 2.194 360 I HA -0.209 3.394 4.170 -0.945 0.000 0.246 360 I C 1.868 177.919 176.117 -0.110 0.000 1.093 360 I CA 1.582 62.753 61.300 -0.217 0.000 1.355 360 I CB -1.023 36.771 38.000 -0.343 0.000 1.046 360 I HN 0.462 nan 8.210 nan 0.000 0.413 361 F N 1.151 121.138 119.950 0.061 0.000 2.146 361 F HA -0.157 3.802 4.527 -0.947 0.000 0.298 361 F C 2.568 178.462 175.800 0.156 0.000 1.096 361 F CA 1.081 59.166 58.000 0.142 0.000 1.275 361 F CB -0.669 38.401 39.000 0.117 0.000 1.008 361 F HN 0.120 nan 8.300 nan 0.000 0.480 362 E N -0.589 119.772 120.200 0.268 0.000 2.204 362 E HA -0.161 3.622 4.350 -0.945 0.000 0.194 362 E C 2.324 179.025 176.600 0.169 0.000 0.989 362 E CA 1.035 57.557 56.400 0.202 0.000 0.824 362 E CB -0.181 29.610 29.700 0.151 0.000 0.756 362 E HN 0.226 nan 8.360 nan 0.000 0.477 363 S N -0.281 115.525 115.700 0.176 0.000 2.371 363 S HA -0.092 3.810 4.470 -0.945 0.000 0.224 363 S C 1.609 176.185 174.600 -0.041 0.000 1.029 363 S CA 0.764 59.029 58.200 0.109 0.000 0.978 363 S CB -0.131 63.194 63.200 0.208 0.000 0.833 363 S HN 0.199 nan 8.310 nan 0.000 0.466 364 F N 1.118 120.944 119.950 -0.207 0.000 2.206 364 F HA 0.017 3.974 4.527 -0.950 0.000 0.298 364 F C 2.296 177.908 175.800 -0.312 0.000 1.090 364 F CA 0.803 58.490 58.000 -0.521 0.000 1.323 364 F CB -0.308 37.841 39.000 -1.418 0.000 1.028 364 F HN 0.049 nan 8.300 nan 0.000 0.492 365 V N -0.125 119.866 119.914 0.128 0.000 2.343 365 V HA -0.334 3.218 4.120 -0.945 0.000 0.247 365 V C 1.925 178.133 176.094 0.190 0.000 1.051 365 V CA 2.336 64.821 62.300 0.308 0.000 1.036 365 V CB -0.558 31.448 31.823 0.306 0.000 0.654 365 V HN 0.295 nan 8.190 nan 0.000 0.451 366 D N -1.400 119.071 120.400 0.118 0.000 2.144 366 D HA -0.235 3.838 4.640 -0.945 0.000 0.200 366 D C 2.018 178.329 176.300 0.018 0.000 0.978 366 D CA 1.082 55.117 54.000 0.058 0.000 0.833 366 D CB -0.195 40.625 40.800 0.034 0.000 0.961 366 D HN 0.516 nan 8.370 nan 0.000 0.470 367 Y N 0.290 120.544 120.300 -0.078 0.000 2.165 367 Y HA -0.173 3.810 4.550 -0.944 0.000 0.286 367 Y C 1.969 177.835 175.900 -0.057 0.000 1.155 367 Y CA 1.791 59.823 58.100 -0.113 0.000 1.164 367 Y CB -0.034 38.303 38.460 -0.206 0.000 0.978 367 Y HN 0.072 nan 8.280 nan 0.000 0.513 368 V N -1.834 118.205 119.914 0.209 0.000 3.649 368 V HA 0.470 4.023 4.120 -0.945 0.000 0.275 368 V C 0.951 177.107 176.094 0.103 0.000 1.281 368 V CA -0.011 62.402 62.300 0.189 0.000 1.143 368 V CB -1.450 30.602 31.823 0.381 0.000 0.892 368 V HN 0.328 nan 8.190 nan 0.000 0.441 369 A N 0.858 123.712 122.820 0.057 0.000 2.498 369 A HA 0.505 4.257 4.320 -0.945 0.000 0.239 369 A C 0.292 177.856 177.584 -0.033 0.000 1.068 369 A CA 0.063 52.121 52.037 0.036 0.000 0.766 369 A CB 0.214 19.229 19.000 0.025 0.000 1.003 369 A HN 0.431 nan 8.150 nan 0.000 0.497 370 V N 2.961 122.870 119.914 -0.009 0.000 2.637 370 V HA 0.121 3.674 4.120 -0.945 0.000 0.296 370 V C 0.616 176.664 176.094 -0.076 0.000 1.046 370 V CA 0.301 62.564 62.300 -0.060 0.000 1.066 370 V CB 0.648 32.474 31.823 0.003 0.000 0.968 370 V HN 0.957 nan 8.190 nan 0.000 0.483 371 E N 2.532 122.659 120.200 -0.121 0.000 2.227 371 E HA 0.423 4.206 4.350 -0.945 0.000 0.268 371 E C -1.026 175.522 176.600 -0.087 0.000 0.907 371 E CA -0.904 55.435 56.400 -0.102 0.000 0.786 371 E CB 1.685 31.308 29.700 -0.129 0.000 1.191 371 E HN 0.546 nan 8.360 nan 0.000 0.411 372 Q N 1.765 121.531 119.800 -0.057 0.000 2.241 372 Q HA 0.352 4.125 4.340 -0.945 0.000 0.254 372 Q C -0.491 175.489 176.000 -0.034 0.000 0.917 372 Q CA -0.241 55.539 55.803 -0.039 0.000 0.919 372 Q CB 1.217 29.942 28.738 -0.020 0.000 1.237 372 Q HN 0.470 nan 8.270 nan 0.000 0.434 373 L N 3.488 124.699 121.223 -0.021 0.000 2.417 373 L HA 0.302 4.075 4.340 -0.945 0.000 0.258 373 L C -0.198 176.688 176.870 0.026 0.000 1.088 373 L CA -0.391 54.452 54.840 0.005 0.000 0.975 373 L CB 0.376 42.450 42.059 0.026 0.000 1.341 373 L HN 0.350 nan 8.230 nan 0.000 0.431 374 D N 0.608 121.017 120.400 0.015 0.000 2.487 374 D HA 0.400 4.473 4.640 -0.945 0.000 0.262 374 D C 1.063 177.374 176.300 0.018 0.000 1.130 374 D CA 0.247 54.257 54.000 0.017 0.000 1.038 374 D CB 1.275 42.081 40.800 0.009 0.000 1.142 374 D HN 0.362 nan 8.370 nan 0.000 0.575 375 G N 1.022 109.832 108.800 0.016 0.000 2.787 375 G HA2 -0.400 2.993 3.960 -0.945 0.000 0.374 375 G HA3 -0.400 2.993 3.960 -0.945 0.000 0.374 375 G C 0.757 175.664 174.900 0.013 0.000 1.003 375 G CA 1.325 46.433 45.100 0.013 0.000 0.833 375 G HN 0.577 nan 8.290 nan 0.000 0.824 376 D N 1.569 121.975 120.400 0.009 0.000 2.378 376 D HA -0.005 4.068 4.640 -0.945 0.000 0.222 376 D C 1.322 177.628 176.300 0.010 0.000 0.980 376 D CA 0.803 54.807 54.000 0.008 0.000 0.907 376 D CB -0.105 40.698 40.800 0.005 0.000 0.899 376 D HN 0.393 nan 8.370 nan 0.000 0.527 377 N N 0.597 119.306 118.700 0.015 0.000 2.433 377 N HA 0.053 4.226 4.740 -0.945 0.000 0.270 377 N C -0.201 175.336 175.510 0.044 0.000 1.354 377 N CA -0.159 52.904 53.050 0.022 0.000 0.889 377 N CB 1.201 39.695 38.487 0.011 0.000 1.285 377 N HN 0.105 nan 8.380 nan 0.000 0.503 378 K N 0.590 121.018 120.400 0.047 0.000 2.380 378 K HA 0.010 3.763 4.320 -0.945 0.000 0.267 378 K C -0.162 176.511 176.600 0.123 0.000 0.990 378 K CA -0.035 56.298 56.287 0.077 0.000 0.946 378 K CB 0.963 33.496 32.500 0.055 0.000 0.937 378 K HN 0.175 nan 8.250 nan 0.000 0.491 379 Y N 1.374 121.685 120.300 0.019 0.000 2.319 379 Y HA -0.012 3.971 4.550 -0.945 0.000 0.328 379 Y C -0.064 175.866 175.900 0.051 0.000 1.133 379 Y CA -0.462 57.659 58.100 0.034 0.000 1.265 379 Y CB 0.881 39.368 38.460 0.044 0.000 1.218 379 Y HN 0.566 nan 8.280 nan 0.000 0.508 380 D N 4.982 125.067 120.400 -0.526 0.000 2.393 380 D HA 0.295 4.368 4.640 -0.945 0.000 0.232 380 D C 0.319 176.077 176.300 -0.904 0.000 1.192 380 D CA 0.283 53.984 54.000 -0.497 0.000 0.882 380 D CB 1.079 41.721 40.800 -0.264 0.000 1.038 380 D HN 0.692 nan 8.370 nan 0.000 0.499 381 A N 3.167 125.626 122.820 -0.601 0.000 2.123 381 A HA 0.550 4.302 4.320 -0.945 0.000 0.214 381 A C 1.351 178.778 177.584 -0.261 0.000 1.152 381 A CA 0.886 52.713 52.037 -0.351 0.000 0.728 381 A CB -0.315 18.689 19.000 0.006 0.000 0.814 381 A HN 0.859 nan 8.150 nan 0.000 0.464 382 G N -0.777 107.892 108.800 -0.219 0.000 2.255 382 G HA2 0.057 3.450 3.960 -0.945 0.000 0.216 382 G HA3 0.057 3.450 3.960 -0.945 0.000 0.216 382 G C -0.822 173.965 174.900 -0.188 0.000 1.307 382 G CA -0.102 44.879 45.100 -0.198 0.000 1.162 382 G HN 0.148 nan 8.290 nan 0.000 0.494 383 E N 0.803 120.860 120.200 -0.239 0.000 1.979 383 E HA 0.491 4.274 4.350 -0.945 0.000 0.285 383 E C 0.512 176.943 176.600 -0.281 0.000 1.188 383 E CA -0.075 56.201 56.400 -0.206 0.000 1.214 383 E CB -0.510 29.086 29.700 -0.173 0.000 1.210 383 E HN 0.544 nan 8.360 nan 0.000 0.477 384 H N 0.425 119.424 119.070 -0.119 0.000 3.771 384 H HA 0.256 4.245 4.556 -0.945 0.000 0.260 384 H C 0.985 176.269 175.328 -0.072 0.000 1.158 384 H CA 0.456 56.450 56.048 -0.091 0.000 1.170 384 H CB 0.769 30.463 29.762 -0.114 0.000 1.539 384 H HN 0.480 nan 8.280 nan 0.000 0.634 385 G N 1.631 110.436 108.800 0.009 0.000 2.601 385 G HA2 -0.315 3.078 3.960 -0.945 0.000 0.261 385 G HA3 -0.315 3.078 3.960 -0.945 0.000 0.261 385 G C -0.042 174.840 174.900 -0.030 0.000 1.289 385 G CA -0.084 45.000 45.100 -0.027 0.000 0.920 385 G HN 0.237 nan 8.290 nan 0.000 0.571 386 L N 1.299 122.507 121.223 -0.024 0.000 2.530 386 L HA 0.224 3.997 4.340 -0.945 0.000 0.273 386 L C 0.816 177.702 176.870 0.027 0.000 1.141 386 L CA 0.131 54.964 54.840 -0.011 0.000 0.905 386 L CB 0.277 42.333 42.059 -0.004 0.000 1.202 386 L HN 0.445 nan 8.230 nan 0.000 0.473 387 Q N 2.859 122.696 119.800 0.062 0.000 2.359 387 Q HA 0.422 4.194 4.340 -0.945 0.000 0.275 387 Q C -0.713 175.363 176.000 0.127 0.000 1.082 387 Q CA -0.734 55.127 55.803 0.098 0.000 0.849 387 Q CB 2.591 31.409 28.738 0.133 0.000 1.377 387 Q HN 0.495 nan 8.270 nan 0.000 0.452 388 E N 0.287 120.541 120.200 0.091 0.000 2.259 388 E HA 0.583 4.366 4.350 -0.945 0.000 0.281 388 E C -1.002 175.646 176.600 0.079 0.000 1.027 388 E CA -0.273 56.171 56.400 0.074 0.000 0.838 388 E CB 1.311 31.036 29.700 0.042 0.000 1.066 388 E HN 0.576 nan 8.360 nan 0.000 0.401 389 A N 3.171 126.024 122.820 0.056 0.000 2.588 389 A HA 0.498 4.251 4.320 -0.945 0.000 0.290 389 A C -1.513 176.039 177.584 -0.054 0.000 1.136 389 A CA -0.914 51.122 52.037 -0.001 0.000 0.681 389 A CB 1.498 20.473 19.000 -0.042 0.000 1.282 389 A HN 0.656 nan 8.150 nan 0.000 0.421 390 E N 0.675 120.818 120.200 -0.095 0.000 2.248 390 E HA 0.593 4.376 4.350 -0.945 0.000 0.267 390 E C -1.132 175.345 176.600 -0.205 0.000 0.877 390 E CA -0.857 55.476 56.400 -0.113 0.000 0.759 390 E CB 2.240 31.905 29.700 -0.059 0.000 1.182 390 E HN 0.526 nan 8.360 nan 0.000 0.418 391 K N 1.985 122.232 120.400 -0.255 0.000 2.182 391 K HA 0.589 4.342 4.320 -0.945 0.000 0.262 391 K C -0.915 175.384 176.600 -0.501 0.000 0.957 391 K CA -0.618 55.438 56.287 -0.386 0.000 0.842 391 K CB 1.680 34.003 32.500 -0.295 0.000 1.099 391 K HN 0.729 nan 8.250 nan 0.000 0.438 392 G N 1.828 110.067 108.800 -0.935 0.000 2.682 392 G HA2 0.516 3.909 3.960 -0.945 0.000 0.300 392 G HA3 0.516 3.909 3.960 -0.945 0.000 0.300 392 G C -1.589 172.819 174.900 -0.820 0.000 1.391 392 G CA -0.481 44.063 45.100 -0.927 0.000 0.990 392 G HN 0.418 nan 8.290 nan 0.000 0.501 393 V N 2.094 121.818 119.914 -0.317 0.000 2.581 393 V HA 0.696 4.249 4.120 -0.945 0.000 0.303 393 V C -0.457 175.644 176.094 0.011 0.000 1.041 393 V CA -0.911 61.293 62.300 -0.160 0.000 0.907 393 V CB 1.931 33.619 31.823 -0.225 0.000 0.994 393 V HN 0.626 nan 8.190 nan 0.000 0.442 394 K N 2.150 122.554 120.400 0.008 0.000 2.482 394 K HA 0.592 4.345 4.320 -0.945 0.000 0.257 394 K C -1.422 175.095 176.600 -0.138 0.000 0.969 394 K CA -0.551 55.762 56.287 0.043 0.000 0.842 394 K CB 2.522 35.127 32.500 0.175 0.000 1.359 394 K HN 0.443 nan 8.250 nan 0.000 0.441 395 F N 2.105 122.175 119.950 0.201 0.000 2.404 395 F HA 0.259 4.220 4.527 -0.942 0.000 0.345 395 F C 1.775 177.671 175.800 0.160 0.000 1.110 395 F CA -0.386 57.720 58.000 0.177 0.000 1.130 395 F CB 0.767 39.866 39.000 0.165 0.000 1.129 395 F HN 0.282 nan 8.300 nan 0.000 0.500 396 L N 1.120 122.528 121.223 0.308 0.000 2.168 396 L HA 0.097 3.870 4.340 -0.945 0.000 0.203 396 L C 0.803 177.801 176.870 0.213 0.000 1.078 396 L CA 0.678 55.643 54.840 0.209 0.000 0.780 396 L CB -0.101 42.050 42.059 0.154 0.000 0.939 396 L HN 0.723 nan 8.230 nan 0.000 0.451 397 T N -2.337 112.381 114.554 0.273 0.000 2.883 397 T HA 0.624 4.407 4.350 -0.945 0.000 0.301 397 T C -0.919 173.940 174.700 0.265 0.000 1.158 397 T CA -0.636 61.587 62.100 0.204 0.000 1.007 397 T CB 2.252 71.183 68.868 0.105 0.000 1.186 397 T HN -0.100 nan 8.240 nan 0.000 0.499 398 L N 2.512 123.843 121.223 0.179 0.000 2.362 398 L HA 0.612 4.385 4.340 -0.945 0.000 0.275 398 L C -2.162 174.794 176.870 0.143 0.000 0.998 398 L CA -2.311 52.622 54.840 0.155 0.000 0.820 398 L CB 2.624 44.737 42.059 0.090 0.000 1.270 398 L HN 0.583 nan 8.230 nan 0.000 0.415 399 P HA 0.248 nan 4.420 nan 0.000 0.274 399 P C -2.490 174.866 177.300 0.094 0.000 1.246 399 P CA -1.488 61.609 63.100 -0.006 0.000 0.795 399 P CB 0.751 32.371 31.700 -0.133 0.000 1.006 400 P HA -0.090 nan 4.420 nan 0.000 0.215 400 P C 0.089 177.388 177.300 -0.001 0.000 1.157 400 P CA 1.271 64.332 63.100 -0.065 0.000 0.868 400 P CB 0.065 31.662 31.700 -0.171 0.000 0.788 401 V N 1.005 120.847 119.914 -0.121 0.000 2.328 401 V HA 0.219 3.771 4.120 -0.945 0.000 0.278 401 V C 0.018 176.146 176.094 0.058 0.000 1.021 401 V CA -0.524 61.740 62.300 -0.059 0.000 0.838 401 V CB 1.231 32.858 31.823 -0.327 0.000 0.999 401 V HN 0.000 nan 8.190 nan 0.000 0.447 402 L N 5.643 126.997 121.223 0.218 0.000 2.265 402 L HA 0.518 4.290 4.340 -0.945 0.000 0.289 402 L C -0.217 176.867 176.870 0.358 0.000 1.033 402 L CA -0.343 54.600 54.840 0.172 0.000 0.814 402 L CB 0.668 42.685 42.059 -0.070 0.000 1.203 402 L HN 0.670 nan 8.230 nan 0.000 0.423 403 H N 5.771 124.952 119.070 0.185 0.000 2.519 403 H HA 0.411 4.402 4.556 -0.941 0.000 0.316 403 H C -0.750 174.611 175.328 0.054 0.000 1.065 403 H CA -0.836 55.293 56.048 0.136 0.000 1.264 403 H CB 1.441 31.280 29.762 0.129 0.000 1.413 403 H HN 0.396 nan 8.280 nan 0.000 0.465 404 L N 3.514 124.806 121.223 0.116 0.000 2.313 404 L HA 0.280 4.053 4.340 -0.945 0.000 0.283 404 L C -0.186 176.611 176.870 -0.121 0.000 1.013 404 L CA -0.502 54.329 54.840 -0.015 0.000 0.816 404 L CB 1.989 44.051 42.059 0.005 0.000 1.236 404 L HN 0.534 nan 8.230 nan 0.000 0.419 405 Q N 4.584 124.282 119.800 -0.169 0.000 2.372 405 Q HA 0.457 4.230 4.340 -0.945 0.000 0.259 405 Q C -1.290 174.545 176.000 -0.275 0.000 0.993 405 Q CA -0.658 54.973 55.803 -0.287 0.000 0.854 405 Q CB 1.199 29.805 28.738 -0.220 0.000 1.231 405 Q HN 0.615 nan 8.270 nan 0.000 0.462 406 L N 4.280 125.314 121.223 -0.314 0.000 2.313 406 L HA 0.225 3.998 4.340 -0.945 0.000 0.282 406 L C 0.476 177.135 176.870 -0.352 0.000 1.092 406 L CA -0.466 54.175 54.840 -0.333 0.000 0.831 406 L CB 0.589 42.457 42.059 -0.318 0.000 1.159 406 L HN 0.599 nan 8.230 nan 0.000 0.442 407 M N 4.112 123.463 119.600 -0.415 0.000 3.698 407 M HA 0.037 3.950 4.480 -0.945 0.000 0.183 407 M C 0.670 176.527 176.300 -0.738 0.000 1.633 407 M CA 0.737 55.684 55.300 -0.587 0.000 1.740 407 M CB -1.216 31.247 32.600 -0.229 0.000 1.191 407 M HN 0.468 nan 8.290 nan 0.000 0.535 408 R N 1.819 121.805 120.500 -0.857 0.000 4.464 408 R HA 0.193 3.966 4.340 -0.945 0.000 0.229 408 R C -0.973 175.050 176.300 -0.461 0.000 1.916 408 R CA 0.171 55.946 56.100 -0.543 0.000 1.601 408 R CB -0.515 29.581 30.300 -0.341 0.000 1.315 408 R HN 0.280 nan 8.270 nan 0.000 0.725 409 F N -1.441 118.470 119.950 -0.066 0.000 2.741 409 F HA 0.572 4.533 4.527 -0.942 0.000 0.313 409 F C -0.715 175.070 175.800 -0.024 0.000 1.153 409 F CA -2.432 55.532 58.000 -0.060 0.000 0.931 409 F CB 0.831 39.781 39.000 -0.083 0.000 1.335 409 F HN -0.116 nan 8.300 nan 0.000 0.460 410 M N 1.045 120.811 119.600 0.277 0.000 2.682 410 M HA 0.713 4.626 4.480 -0.945 0.000 0.272 410 M C -2.468 173.928 176.300 0.160 0.000 1.232 410 M CA -0.793 54.617 55.300 0.183 0.000 0.849 410 M CB 3.190 35.855 32.600 0.107 0.000 1.695 410 M HN 0.793 nan 8.290 nan 0.000 0.481 411 Y N 0.539 120.842 120.300 0.005 0.000 2.425 411 Y HA 0.615 4.597 4.550 -0.947 0.000 0.344 411 Y C -1.745 174.151 175.900 -0.006 0.000 0.969 411 Y CA -0.354 57.735 58.100 -0.017 0.000 1.052 411 Y CB 1.829 40.261 38.460 -0.047 0.000 1.215 411 Y HN 0.899 nan 8.280 nan 0.000 0.451 412 D N 7.266 127.302 120.400 -0.606 0.000 2.392 412 D HA 0.394 4.467 4.640 -0.945 0.000 0.228 412 D C -2.227 173.761 176.300 -0.521 0.000 1.074 412 D CA -2.359 51.414 54.000 -0.378 0.000 0.838 412 D CB 2.125 42.771 40.800 -0.257 0.000 1.067 412 D HN 0.274 nan 8.370 nan 0.000 0.511 413 P HA -0.185 nan 4.420 nan 0.000 0.215 413 P C 1.086 178.373 177.300 -0.022 0.000 1.157 413 P CA 1.350 64.481 63.100 0.050 0.000 0.868 413 P CB 0.079 31.852 31.700 0.122 0.000 0.788 414 Q N -0.863 118.912 119.800 -0.043 0.000 2.291 414 Q HA -0.080 3.693 4.340 -0.945 0.000 0.205 414 Q C 1.228 177.196 176.000 -0.053 0.000 0.970 414 Q CA 1.903 57.686 55.803 -0.033 0.000 0.876 414 Q CB -1.207 27.516 28.738 -0.024 0.000 0.935 414 Q HN 0.281 nan 8.270 nan 0.000 0.455 415 T N -3.012 111.480 114.554 -0.104 0.000 3.044 415 T HA 0.095 3.877 4.350 -0.945 0.000 0.260 415 T C 0.043 174.665 174.700 -0.129 0.000 1.019 415 T CA 0.129 62.171 62.100 -0.097 0.000 0.921 415 T CB 0.044 68.857 68.868 -0.092 0.000 1.053 415 T HN 0.314 nan 8.240 nan 0.000 0.533 416 D N 1.252 121.529 120.400 -0.205 0.000 2.890 416 D HA -0.205 3.868 4.640 -0.945 0.000 0.226 416 D C -0.407 175.755 176.300 -0.229 0.000 1.207 416 D CA 0.826 54.705 54.000 -0.202 0.000 0.764 416 D CB -1.205 39.620 40.800 0.041 0.000 0.948 416 D HN 0.740 nan 8.370 nan 0.000 0.404 417 Q N 1.083 120.589 119.800 -0.490 0.000 2.323 417 Q HA 0.350 4.123 4.340 -0.945 0.000 0.271 417 Q C -0.834 175.028 176.000 -0.231 0.000 1.048 417 Q CA -0.967 54.698 55.803 -0.230 0.000 0.792 417 Q CB 0.959 29.604 28.738 -0.155 0.000 1.280 417 Q HN 0.302 nan 8.270 nan 0.000 0.441 418 N N 3.536 122.243 118.700 0.010 0.000 2.518 418 N HA 0.482 4.655 4.740 -0.945 0.000 0.283 418 N C -0.753 174.781 175.510 0.041 0.000 1.119 418 N CA 0.181 53.267 53.050 0.060 0.000 0.983 418 N CB 1.068 39.548 38.487 -0.012 0.000 1.139 418 N HN 0.494 nan 8.380 nan 0.000 0.465 419 I N 0.909 121.511 120.570 0.052 0.000 2.571 419 I HA 0.189 3.792 4.170 -0.945 0.000 0.289 419 I C -0.008 176.153 176.117 0.074 0.000 1.115 419 I CA -0.741 60.591 61.300 0.053 0.000 1.045 419 I CB 2.465 40.482 38.000 0.028 0.000 1.238 419 I HN 0.210 nan 8.210 nan 0.000 0.424 420 K N 6.701 127.132 120.400 0.051 0.000 2.276 420 K HA 0.489 4.242 4.320 -0.945 0.000 0.283 420 K C -0.755 175.838 176.600 -0.012 0.000 1.044 420 K CA -0.346 55.953 56.287 0.021 0.000 0.944 420 K CB 0.846 33.343 32.500 -0.005 0.000 1.012 420 K HN 0.555 nan 8.250 nan 0.000 0.472 421 I N 5.000 125.543 120.570 -0.044 0.000 2.301 421 I HA 0.038 3.641 4.170 -0.945 0.000 0.292 421 I C 0.557 176.630 176.117 -0.073 0.000 1.046 421 I CA -0.343 60.923 61.300 -0.057 0.000 1.282 421 I CB 0.876 38.831 38.000 -0.076 0.000 1.409 421 I HN 0.650 nan 8.210 nan 0.000 0.484 422 N N 4.193 122.849 118.700 -0.074 0.000 2.230 422 N HA 0.062 4.234 4.740 -0.945 0.000 0.202 422 N C -0.233 175.247 175.510 -0.049 0.000 1.119 422 N CA -0.064 52.936 53.050 -0.084 0.000 0.851 422 N CB 0.141 38.511 38.487 -0.195 0.000 0.990 422 N HN 0.539 nan 8.380 nan 0.000 0.497 423 D N 1.228 121.613 120.400 -0.024 0.000 2.406 423 D HA -0.081 3.992 4.640 -0.945 0.000 0.234 423 D C 0.971 177.297 176.300 0.044 0.000 1.196 423 D CA 0.299 54.303 54.000 0.006 0.000 0.881 423 D CB 1.086 41.900 40.800 0.023 0.000 1.205 423 D HN 0.097 nan 8.370 nan 0.000 0.453 424 R N 0.691 121.212 120.500 0.035 0.000 2.590 424 R HA 0.273 4.045 4.340 -0.945 0.000 0.274 424 R C -1.198 175.189 176.300 0.146 0.000 1.061 424 R CA -0.102 56.033 56.100 0.058 0.000 1.081 424 R CB 0.207 30.507 30.300 0.001 0.000 0.984 424 R HN 0.450 nan 8.270 nan 0.000 0.448 425 F N 3.452 123.375 119.950 -0.046 0.000 2.787 425 F HA 0.260 4.215 4.527 -0.954 0.000 0.340 425 F C -1.290 174.363 175.800 -0.245 0.000 1.232 425 F CA -0.609 57.346 58.000 -0.074 0.000 1.051 425 F CB 1.516 40.519 39.000 0.005 0.000 1.330 425 F HN 0.613 nan 8.300 nan 0.000 0.522 426 E N 5.959 125.609 120.200 -0.916 0.000 2.301 426 E HA 0.474 4.257 4.350 -0.945 0.000 0.275 426 E C -1.299 174.809 176.600 -0.820 0.000 1.030 426 E CA -0.710 54.858 56.400 -1.387 0.000 0.852 426 E CB 1.649 30.719 29.700 -1.050 0.000 1.060 426 E HN 0.437 nan 8.360 nan 0.000 0.401 427 F N 0.208 119.831 119.950 -0.545 0.000 2.569 427 F HA 0.632 4.562 4.527 -0.995 0.000 0.312 427 F C -2.877 173.033 175.800 0.183 0.000 1.109 427 F CA -3.021 54.935 58.000 -0.074 0.000 0.919 427 F CB 1.128 40.215 39.000 0.145 0.000 1.211 427 F HN 0.208 nan 8.300 nan 0.000 0.446 428 P HA 0.250 nan 4.420 nan 0.000 0.283 428 P C -0.220 177.361 177.300 0.468 0.000 1.278 428 P CA -0.281 63.033 63.100 0.357 0.000 0.834 428 P CB 2.230 34.166 31.700 0.393 0.000 1.150 429 E N -0.175 120.231 120.200 0.343 0.000 2.107 429 E HA -0.098 3.685 4.350 -0.945 0.000 0.191 429 E C 0.213 177.054 176.600 0.401 0.000 0.982 429 E CA 0.822 57.431 56.400 0.349 0.000 0.809 429 E CB 0.243 30.099 29.700 0.260 0.000 0.756 429 E HN 0.440 nan 8.360 nan 0.000 0.459 430 Q N 0.690 120.702 119.800 0.352 0.000 2.322 430 Q HA 0.387 4.160 4.340 -0.945 0.000 0.265 430 Q C -1.440 174.760 176.000 0.334 0.000 0.985 430 Q CA -0.609 55.387 55.803 0.322 0.000 0.849 430 Q CB 2.170 31.037 28.738 0.215 0.000 1.274 430 Q HN 0.095 nan 8.270 nan 0.000 0.449 431 L N 5.374 126.765 121.223 0.281 0.000 2.353 431 L HA 0.504 4.277 4.340 -0.945 0.000 0.270 431 L C -2.739 174.192 176.870 0.102 0.000 1.003 431 L CA -1.858 53.044 54.840 0.104 0.000 0.862 431 L CB 1.365 43.216 42.059 -0.347 0.000 1.221 431 L HN 0.333 nan 8.230 nan 0.000 0.430 432 P HA 0.326 nan 4.420 nan 0.000 0.286 432 P C -0.116 177.229 177.300 0.075 0.000 1.269 432 P CA -0.031 63.148 63.100 0.132 0.000 0.787 432 P CB 1.026 32.807 31.700 0.135 0.000 0.920 433 L N 1.392 122.627 121.223 0.021 0.000 3.135 433 L HA 0.194 3.966 4.340 -0.945 0.000 0.279 433 L C 1.069 177.921 176.870 -0.031 0.000 1.200 433 L CA 0.055 54.875 54.840 -0.032 0.000 1.016 433 L CB 0.106 42.016 42.059 -0.248 0.000 1.391 433 L HN 0.201 nan 8.230 nan 0.000 0.588 434 D N 1.147 121.522 120.400 -0.042 0.000 2.228 434 D HA -0.236 3.837 4.640 -0.945 0.000 0.203 434 D C 1.955 178.168 176.300 -0.145 0.000 0.988 434 D CA 1.195 55.164 54.000 -0.052 0.000 0.864 434 D CB 0.334 41.109 40.800 -0.041 0.000 0.928 434 D HN 0.237 nan 8.370 nan 0.000 0.469 435 E N -0.495 119.493 120.200 -0.354 0.000 2.153 435 E HA -0.138 3.645 4.350 -0.945 0.000 0.194 435 E C 1.087 177.329 176.600 -0.597 0.000 0.988 435 E CA 0.986 57.031 56.400 -0.592 0.000 0.811 435 E CB -0.372 28.744 29.700 -0.973 0.000 0.746 435 E HN 0.393 nan 8.360 nan 0.000 0.466 436 F N -0.203 119.796 119.950 0.081 0.000 2.693 436 F HA 0.287 4.247 4.527 -0.946 0.000 0.303 436 F C 0.411 176.383 175.800 0.287 0.000 1.097 436 F CA -0.336 57.791 58.000 0.212 0.000 1.330 436 F CB 0.185 39.346 39.000 0.268 0.000 1.067 436 F HN -0.147 nan 8.300 nan 0.000 0.565 437 L N 0.541 121.911 121.223 0.245 0.000 2.343 437 L HA 0.235 4.008 4.340 -0.945 0.000 0.275 437 L C 1.623 178.585 176.870 0.153 0.000 1.056 437 L CA -0.245 54.734 54.840 0.232 0.000 0.804 437 L CB 1.563 43.710 42.059 0.147 0.000 1.203 437 L HN 0.068 nan 8.230 nan 0.000 0.440 438 Q N 1.886 121.774 119.800 0.146 0.000 2.167 438 Q HA -0.053 3.720 4.340 -0.945 0.000 0.202 438 Q C 0.175 176.205 176.000 0.049 0.000 0.970 438 Q CA 1.427 57.280 55.803 0.083 0.000 0.855 438 Q CB 0.449 29.230 28.738 0.071 0.000 0.911 438 Q HN 0.467 nan 8.270 nan 0.000 0.438 439 K N 0.648 121.083 120.400 0.057 0.000 2.535 439 K HA 0.204 3.957 4.320 -0.945 0.000 0.250 439 K C -1.373 175.250 176.600 0.038 0.000 0.948 439 K CA -0.400 55.907 56.287 0.034 0.000 0.796 439 K CB 1.725 34.241 32.500 0.027 0.000 1.216 439 K HN 0.103 nan 8.250 nan 0.000 0.432 440 T N -0.427 114.139 114.554 0.020 0.000 2.918 440 T HA 0.308 4.091 4.350 -0.945 0.000 0.283 440 T C -0.358 174.347 174.700 0.009 0.000 1.001 440 T CA -0.745 61.364 62.100 0.016 0.000 1.041 440 T CB 1.394 70.262 68.868 0.001 0.000 1.028 440 T HN 0.423 nan 8.240 nan 0.000 0.511 441 D N 1.628 122.032 120.400 0.008 0.000 2.381 441 D HA 0.377 4.449 4.640 -0.945 0.000 0.235 441 D C -1.783 174.512 176.300 -0.007 0.000 1.068 441 D CA -2.467 51.534 54.000 0.000 0.000 0.832 441 D CB 1.992 42.792 40.800 0.001 0.000 1.101 441 D HN 0.161 nan 8.370 nan 0.000 0.515 442 P HA -0.097 nan 4.420 nan 0.000 0.216 442 P C 0.696 177.986 177.300 -0.016 0.000 1.150 442 P CA 1.336 64.428 63.100 -0.012 0.000 0.837 442 P CB 0.377 32.070 31.700 -0.011 0.000 0.786 443 K N -1.664 118.727 120.400 -0.016 0.000 2.418 443 K HA 0.001 3.754 4.320 -0.945 0.000 0.195 443 K C 0.256 176.839 176.600 -0.028 0.000 1.035 443 K CA 0.635 56.910 56.287 -0.021 0.000 1.003 443 K CB -0.005 32.483 32.500 -0.019 0.000 0.793 443 K HN 0.061 nan 8.250 nan 0.000 0.494 444 D N 0.724 121.108 120.400 -0.027 0.000 2.517 444 D HA 0.189 4.261 4.640 -0.945 0.000 0.263 444 D C -2.871 173.409 176.300 -0.034 0.000 1.233 444 D CA -2.292 51.685 54.000 -0.038 0.000 0.849 444 D CB 0.953 41.730 40.800 -0.038 0.000 1.261 444 D HN -0.194 nan 8.370 nan 0.000 0.516 445 P HA 0.245 nan 4.420 nan 0.000 0.269 445 P C -0.365 176.913 177.300 -0.036 0.000 1.209 445 P CA -0.395 62.690 63.100 -0.026 0.000 0.776 445 P CB 0.921 32.606 31.700 -0.025 0.000 0.876 446 A N 3.004 125.832 122.820 0.013 0.000 3.077 446 A HA 0.102 3.855 4.320 -0.945 0.000 0.255 446 A C 0.046 177.691 177.584 0.102 0.000 1.728 446 A CA -0.141 51.946 52.037 0.083 0.000 1.383 446 A CB -1.529 17.582 19.000 0.185 0.000 1.097 446 A HN 0.559 nan 8.150 nan 0.000 0.634 447 N N 0.480 119.140 118.700 -0.066 0.000 2.426 447 N HA 0.456 4.629 4.740 -0.945 0.000 0.257 447 N C -1.488 173.932 175.510 -0.150 0.000 1.002 447 N CA -0.152 52.890 53.050 -0.013 0.000 0.942 447 N CB 0.859 39.334 38.487 -0.020 0.000 1.112 447 N HN 0.499 nan 8.380 nan 0.000 0.499 448 Y N 1.840 122.160 120.300 0.032 0.000 2.420 448 Y HA 0.439 4.420 4.550 -0.950 0.000 0.334 448 Y C 0.101 176.167 175.900 0.276 0.000 1.094 448 Y CA -0.877 57.294 58.100 0.117 0.000 1.126 448 Y CB 1.114 39.606 38.460 0.053 0.000 1.217 448 Y HN 0.265 nan 8.280 nan 0.000 0.462 449 I N 4.070 124.874 120.570 0.391 0.000 2.378 449 I HA 0.161 3.764 4.170 -0.945 0.000 0.291 449 I C -0.440 175.854 176.117 0.294 0.000 0.992 449 I CA -1.052 60.440 61.300 0.321 0.000 1.154 449 I CB 1.228 39.314 38.000 0.143 0.000 1.315 449 I HN 0.438 nan 8.210 nan 0.000 0.448 450 L N 6.858 128.186 121.223 0.177 0.000 2.513 450 L HA 0.048 3.821 4.340 -0.945 0.000 0.272 450 L C 1.178 178.094 176.870 0.076 0.000 1.187 450 L CA 1.043 55.778 54.840 -0.174 0.000 0.895 450 L CB -0.155 41.926 42.059 0.038 0.000 1.147 450 L HN 0.603 nan 8.230 nan 0.000 0.483 451 H N 4.210 123.216 119.070 -0.105 0.000 2.426 451 H HA 0.487 4.488 4.556 -0.925 0.000 0.286 451 H C -0.186 175.075 175.328 -0.111 0.000 0.990 451 H CA 0.377 56.343 56.048 -0.137 0.000 1.237 451 H CB 0.968 30.693 29.762 -0.061 0.000 1.466 451 H HN 0.673 nan 8.280 nan 0.000 0.525 452 A N 0.876 123.697 122.820 0.003 0.000 2.539 452 A HA 0.543 4.295 4.320 -0.945 0.000 0.296 452 A C -1.557 176.137 177.584 0.183 0.000 1.073 452 A CA -0.493 51.594 52.037 0.083 0.000 0.700 452 A CB 2.153 21.118 19.000 -0.057 0.000 1.296 452 A HN 0.051 nan 8.150 nan 0.000 0.405 453 V N 3.058 123.148 119.914 0.293 0.000 2.398 453 V HA 0.276 3.828 4.120 -0.945 0.000 0.282 453 V C -0.690 175.569 176.094 0.274 0.000 1.014 453 V CA -0.419 62.011 62.300 0.216 0.000 0.838 453 V CB 1.174 33.150 31.823 0.255 0.000 1.018 453 V HN 0.722 nan 8.190 nan 0.000 0.432 454 L N 5.327 126.658 121.223 0.179 0.000 2.325 454 L HA 0.421 4.194 4.340 -0.945 0.000 0.284 454 L C -0.048 177.026 176.870 0.340 0.000 1.089 454 L CA 0.150 55.133 54.840 0.239 0.000 0.836 454 L CB 1.120 43.273 42.059 0.156 0.000 1.184 454 L HN 0.334 nan 8.230 nan 0.000 0.444 455 V N 3.572 123.720 119.914 0.390 0.000 2.472 455 V HA 0.323 3.876 4.120 -0.945 0.000 0.290 455 V C 0.187 176.453 176.094 0.287 0.000 1.037 455 V CA -0.705 61.809 62.300 0.357 0.000 0.908 455 V CB 1.879 33.932 31.823 0.383 0.000 0.985 455 V HN 0.641 nan 8.190 nan 0.000 0.454 456 H N 2.931 122.041 119.070 0.067 0.000 2.457 456 H HA 0.552 4.539 4.556 -0.948 0.000 0.335 456 H C -1.057 174.183 175.328 -0.148 0.000 1.115 456 H CA -0.358 55.527 56.048 -0.272 0.000 1.219 456 H CB 1.952 31.462 29.762 -0.420 0.000 1.471 456 H HN 0.602 nan 8.280 nan 0.000 0.491 457 S N 2.691 117.876 115.700 -0.858 0.000 2.519 457 S HA 0.620 4.523 4.470 -0.945 0.000 0.309 457 S C 0.169 174.411 174.600 -0.597 0.000 1.100 457 S CA 0.203 58.126 58.200 -0.461 0.000 1.059 457 S CB 1.524 64.630 63.200 -0.156 0.000 1.008 457 S HN 1.130 nan 8.310 nan 0.000 0.478 458 G N 3.739 112.404 108.800 -0.224 0.000 2.348 458 G HA2 0.059 3.452 3.960 -0.945 0.000 0.199 458 G HA3 0.059 3.452 3.960 -0.945 0.000 0.199 458 G C -1.486 173.513 174.900 0.166 0.000 1.235 458 G CA 0.169 45.248 45.100 -0.035 0.000 1.264 458 G HN 0.816 nan 8.290 nan 0.000 0.543 459 D N -1.319 119.233 120.400 0.254 0.000 2.895 459 D HA 0.469 4.541 4.640 -0.945 0.000 0.320 459 D C 0.810 177.178 176.300 0.112 0.000 1.249 459 D CA -0.099 54.015 54.000 0.191 0.000 0.997 459 D CB -0.367 40.521 40.800 0.148 0.000 1.430 459 D HN 0.244 nan 8.370 nan 0.000 0.558 460 N N -1.296 117.410 118.700 0.010 0.000 2.205 460 N HA -0.097 4.075 4.740 -0.945 0.000 0.186 460 N C 1.082 176.490 175.510 -0.169 0.000 1.015 460 N CA 1.381 54.350 53.050 -0.134 0.000 0.862 460 N CB -0.441 37.917 38.487 -0.216 0.000 0.986 460 N HN 0.433 nan 8.380 nan 0.000 0.429 461 H N -1.615 117.464 119.070 0.015 0.000 2.535 461 H HA 0.404 4.392 4.556 -0.946 0.000 0.273 461 H C 1.022 176.365 175.328 0.024 0.000 0.983 461 H CA 0.704 56.758 56.048 0.010 0.000 1.238 461 H CB 0.377 30.145 29.762 0.010 0.000 1.412 461 H HN 0.209 nan 8.280 nan 0.000 0.562 462 G N -2.236 106.664 108.800 0.166 0.000 2.328 462 G HA2 0.479 3.872 3.960 -0.945 0.000 0.295 462 G HA3 0.479 3.872 3.960 -0.945 0.000 0.295 462 G C -0.541 174.428 174.900 0.115 0.000 1.413 462 G CA -0.186 44.994 45.100 0.133 0.000 0.817 462 G HN 0.533 nan 8.290 nan 0.000 0.546 463 G N -1.206 107.634 108.800 0.067 0.000 2.441 463 G HA2 0.545 3.937 3.960 -0.945 0.000 0.222 463 G HA3 0.545 3.937 3.960 -0.945 0.000 0.222 463 G C -1.614 173.294 174.900 0.013 0.000 1.254 463 G CA 0.295 45.369 45.100 -0.044 0.000 0.959 463 G HN 1.722 nan 8.290 nan 0.000 0.474 464 H N -1.197 117.719 119.070 -0.257 0.000 2.806 464 H HA 0.756 4.741 4.556 -0.951 0.000 0.367 464 H C -1.809 173.414 175.328 -0.175 0.000 1.136 464 H CA -0.614 55.372 56.048 -0.103 0.000 1.178 464 H CB 1.699 31.440 29.762 -0.035 0.000 1.718 464 H HN 0.528 nan 8.280 nan 0.000 0.540 465 Y N 3.487 123.507 120.300 -0.466 0.000 2.429 465 Y HA 0.517 4.493 4.550 -0.956 0.000 0.342 465 Y C -0.330 175.387 175.900 -0.306 0.000 1.004 465 Y CA -0.449 57.525 58.100 -0.209 0.000 1.075 465 Y CB 1.905 40.369 38.460 0.006 0.000 1.214 465 Y HN 0.562 nan 8.280 nan 0.000 0.455 466 V N 0.842 120.842 119.914 0.142 0.000 3.182 466 V HA 0.870 4.422 4.120 -0.945 0.000 0.308 466 V C -1.819 174.365 176.094 0.149 0.000 1.240 466 V CA -0.956 61.402 62.300 0.096 0.000 1.063 466 V CB 1.683 33.548 31.823 0.071 0.000 1.076 466 V HN 0.518 nan 8.190 nan 0.000 0.446 467 V N 1.105 121.069 119.914 0.082 0.000 2.808 467 V HA 0.711 4.264 4.120 -0.945 0.000 0.308 467 V C -1.910 174.255 176.094 0.119 0.000 1.099 467 V CA -0.357 62.026 62.300 0.139 0.000 0.920 467 V CB 2.136 34.015 31.823 0.093 0.000 1.014 467 V HN 0.910 nan 8.190 nan 0.000 0.425 468 Y N 6.110 126.594 120.300 0.307 0.000 2.342 468 Y HA 0.818 5.365 4.550 -0.005 0.000 0.334 468 Y C 0.007 176.187 175.900 0.467 0.000 1.067 468 Y CA -0.542 57.821 58.100 0.438 0.000 1.128 468 Y CB 1.878 40.566 38.460 0.380 0.000 1.200 468 Y HN 0.544 nan 8.280 nan 0.000 0.464 469 L N 2.379 123.912 121.223 0.518 0.000 2.465 469 L HA 0.429 4.202 4.340 -0.945 0.000 0.257 469 L C -1.055 175.519 176.870 -0.492 0.000 0.988 469 L CA -0.863 53.895 54.840 -0.136 0.000 0.827 469 L CB 2.434 44.238 42.059 -0.425 0.000 1.397 469 L HN 0.732 nan 8.230 nan 0.000 0.410 470 N N -0.110 117.945 118.700 -1.075 0.000 2.841 470 N HA 0.371 4.544 4.740 -0.945 0.000 0.257 470 N C -2.573 172.592 175.510 -0.574 0.000 1.396 470 N CA -1.482 51.008 53.050 -0.934 0.000 0.823 470 N CB 1.416 39.015 38.487 -1.479 0.000 1.162 470 N HN 0.144 nan 8.380 nan 0.000 0.503 471 P HA -0.286 nan 4.420 nan 0.000 0.222 471 P C 0.431 177.712 177.300 -0.031 0.000 1.157 471 P CA 1.788 64.631 63.100 -0.428 0.000 0.905 471 P CB 0.181 31.358 31.700 -0.872 0.000 0.792 472 K N -2.207 118.149 120.400 -0.074 0.000 2.444 472 K HA 0.245 3.998 4.320 -0.945 0.000 0.193 472 K C 1.129 177.701 176.600 -0.047 0.000 1.024 472 K CA 0.602 56.871 56.287 -0.030 0.000 1.077 472 K CB -0.353 32.140 32.500 -0.012 0.000 0.833 472 K HN 0.161 nan 8.250 nan 0.000 0.517 473 G N 3.434 112.200 108.800 -0.056 0.000 2.225 473 G HA2 -0.255 3.138 3.960 -0.945 0.000 0.267 473 G HA3 -0.255 3.138 3.960 -0.945 0.000 0.267 473 G C 0.107 174.975 174.900 -0.054 0.000 1.024 473 G CA 0.789 45.858 45.100 -0.051 0.000 0.784 473 G HN 0.570 nan 8.290 nan 0.000 0.507 474 D N -1.466 118.888 120.400 -0.077 0.000 2.395 474 D HA 0.397 4.469 4.640 -0.945 0.000 0.213 474 D C 1.721 178.012 176.300 -0.014 0.000 1.110 474 D CA 0.346 54.327 54.000 -0.033 0.000 0.835 474 D CB -0.333 40.453 40.800 -0.024 0.000 0.965 474 D HN 1.445 nan 8.370 nan 0.000 0.505 475 G N 0.510 109.274 108.800 -0.061 0.000 2.176 475 G HA2 -0.291 3.102 3.960 -0.945 0.000 0.253 475 G HA3 -0.291 3.102 3.960 -0.945 0.000 0.253 475 G C 0.055 175.007 174.900 0.087 0.000 0.979 475 G CA -0.081 45.061 45.100 0.071 0.000 0.641 475 G HN 0.395 nan 8.290 nan 0.000 0.530 476 K N 0.294 120.651 120.400 -0.073 0.000 2.266 476 K HA 0.402 4.155 4.320 -0.945 0.000 0.274 476 K C -0.375 176.189 176.600 -0.061 0.000 1.090 476 K CA -0.613 55.685 56.287 0.020 0.000 0.925 476 K CB 0.525 33.032 32.500 0.011 0.000 1.225 476 K HN 0.252 nan 8.250 nan 0.000 0.458 477 W N 2.014 123.352 121.300 0.064 0.000 2.359 477 W HA 0.365 4.526 4.660 -0.831 0.000 0.344 477 W C 0.143 176.721 176.519 0.099 0.000 1.170 477 W CA -0.379 57.022 57.345 0.094 0.000 1.296 477 W CB 0.931 30.462 29.460 0.119 0.000 1.197 477 W HN 0.374 nan 8.180 nan 0.000 0.618 478 C N 1.543 121.066 119.300 0.372 0.000 2.888 478 C HA 0.431 4.324 4.460 -0.945 0.000 0.308 478 C C -0.320 174.766 174.990 0.159 0.000 1.213 478 C CA -1.452 57.651 59.018 0.141 0.000 1.461 478 C CB 1.705 29.380 27.740 -0.108 0.000 1.934 478 C HN 0.619 nan 8.230 nan 0.000 0.474 479 K N 1.524 121.894 120.400 -0.050 0.000 2.183 479 K HA 0.603 4.356 4.320 -0.945 0.000 0.274 479 K C -1.679 174.757 176.600 -0.273 0.000 1.009 479 K CA -0.176 55.966 56.287 -0.242 0.000 0.888 479 K CB 0.499 32.851 32.500 -0.245 0.000 1.078 479 K HN 0.557 nan 8.250 nan 0.000 0.459 480 F N 3.329 123.178 119.950 -0.168 0.000 2.311 480 F HA 0.173 4.106 4.527 -0.990 0.000 0.371 480 F C -0.107 175.665 175.800 -0.046 0.000 1.083 480 F CA -0.860 57.110 58.000 -0.050 0.000 1.113 480 F CB 1.115 40.116 39.000 0.002 0.000 1.349 480 F HN 0.472 nan 8.300 nan 0.000 0.470 481 D N 4.127 124.588 120.400 0.100 0.000 2.477 481 D HA 0.212 4.284 4.640 -0.945 0.000 0.239 481 D C 0.327 176.719 176.300 0.154 0.000 1.102 481 D CA 0.081 54.162 54.000 0.136 0.000 0.901 481 D CB 0.258 41.136 40.800 0.129 0.000 1.026 481 D HN 0.491 nan 8.370 nan 0.000 0.515 482 D N 1.365 121.855 120.400 0.151 0.000 3.845 482 D HA -0.269 3.804 4.640 -0.945 0.000 0.144 482 D C 0.895 177.259 176.300 0.107 0.000 0.889 482 D CA 1.706 55.780 54.000 0.123 0.000 1.096 482 D CB -0.640 40.248 40.800 0.146 0.000 0.515 482 D HN 0.666 nan 8.370 nan 0.000 0.525 483 D N 0.875 121.326 120.400 0.084 0.000 2.355 483 D HA -0.008 4.065 4.640 -0.945 0.000 0.218 483 D C 0.475 176.809 176.300 0.056 0.000 1.004 483 D CA 0.365 54.404 54.000 0.066 0.000 0.880 483 D CB 0.240 41.071 40.800 0.051 0.000 0.911 483 D HN 0.120 nan 8.370 nan 0.000 0.528 484 V N 1.748 121.693 119.914 0.052 0.000 2.370 484 V HA 0.245 3.797 4.120 -0.945 0.000 0.283 484 V C 0.009 176.084 176.094 -0.032 0.000 1.023 484 V CA -0.787 61.524 62.300 0.019 0.000 0.857 484 V CB 1.813 33.650 31.823 0.022 0.000 0.985 484 V HN -0.045 nan 8.190 nan 0.000 0.443 485 V N 4.616 124.477 119.914 -0.090 0.000 2.495 485 V HA 0.818 4.371 4.120 -0.945 0.000 0.298 485 V C -0.025 175.950 176.094 -0.197 0.000 1.031 485 V CA -0.279 61.855 62.300 -0.276 0.000 0.871 485 V CB 1.934 33.543 31.823 -0.357 0.000 0.988 485 V HN 1.005 nan 8.190 nan 0.000 0.432 486 S N 4.377 119.947 115.700 -0.217 0.000 2.541 486 S HA 0.660 4.563 4.470 -0.945 0.000 0.271 486 S C -0.800 173.765 174.600 -0.059 0.000 1.133 486 S CA -1.128 57.019 58.200 -0.088 0.000 0.876 486 S CB 1.865 65.053 63.200 -0.021 0.000 1.105 486 S HN 0.602 nan 8.310 nan 0.000 0.470 487 R N 0.228 120.727 120.500 -0.001 0.000 2.694 487 R HA 0.587 4.360 4.340 -0.945 0.000 0.268 487 R C 0.052 176.404 176.300 0.087 0.000 1.061 487 R CA 0.099 56.229 56.100 0.050 0.000 1.133 487 R CB 0.342 30.675 30.300 0.055 0.000 1.020 487 R HN 0.944 nan 8.270 nan 0.000 0.475 488 C N -1.292 118.095 119.300 0.144 0.000 3.318 488 C HA 0.570 4.463 4.460 -0.945 0.000 0.322 488 C C 0.359 175.424 174.990 0.125 0.000 1.398 488 C CA -1.088 58.011 59.018 0.136 0.000 1.339 488 C CB 1.162 29.036 27.740 0.223 0.000 1.668 488 C HN 0.913 nan 8.230 nan 0.000 0.462 489 T N -0.579 113.993 114.554 0.029 0.000 2.849 489 T HA 0.334 4.117 4.350 -0.945 0.000 0.284 489 T C 0.813 175.440 174.700 -0.121 0.000 1.004 489 T CA -0.351 61.740 62.100 -0.015 0.000 1.021 489 T CB 0.726 69.555 68.868 -0.065 0.000 1.013 489 T HN 0.845 nan 8.240 nan 0.000 0.527 490 K N 0.458 120.779 120.400 -0.133 0.000 2.097 490 K HA -0.144 3.609 4.320 -0.945 0.000 0.206 490 K C 2.231 178.563 176.600 -0.446 0.000 1.049 490 K CA 1.600 57.656 56.287 -0.385 0.000 0.933 490 K CB -0.161 32.258 32.500 -0.135 0.000 0.717 490 K HN 0.623 nan 8.250 nan 0.000 0.442 491 E N 0.918 120.949 120.200 -0.280 0.000 2.070 491 E HA -0.215 3.567 4.350 -0.945 0.000 0.197 491 E C 1.809 178.211 176.600 -0.329 0.000 1.004 491 E CA 1.286 57.518 56.400 -0.280 0.000 0.805 491 E CB -0.073 29.513 29.700 -0.189 0.000 0.744 491 E HN 0.311 nan 8.360 nan 0.000 0.451 492 E N -0.467 119.533 120.200 -0.334 0.000 2.204 492 E HA -0.132 3.651 4.350 -0.945 0.000 0.194 492 E C 1.719 177.974 176.600 -0.575 0.000 0.989 492 E CA 0.914 57.078 56.400 -0.393 0.000 0.824 492 E CB -0.013 29.506 29.700 -0.303 0.000 0.756 492 E HN 0.262 nan 8.360 nan 0.000 0.477 493 A N 0.131 122.507 122.820 -0.739 0.000 2.030 493 A HA 0.081 3.834 4.320 -0.945 0.000 0.215 493 A C 1.728 178.893 177.584 -0.698 0.000 1.164 493 A CA 0.387 51.786 52.037 -1.064 0.000 0.697 493 A CB 0.058 18.399 19.000 -1.098 0.000 0.827 493 A HN 0.173 nan 8.150 nan 0.000 0.457 494 I N -0.731 119.466 120.570 -0.621 0.000 4.994 494 I HA 0.020 3.623 4.170 -0.945 0.000 0.231 494 I C 2.193 177.818 176.117 -0.819 0.000 0.970 494 I CA 0.349 61.332 61.300 -0.529 0.000 1.658 494 I CB -0.581 37.124 38.000 -0.491 0.000 1.476 494 I HN 0.228 nan 8.210 nan 0.000 0.462 495 E N 1.149 120.720 120.200 -1.048 0.000 2.171 495 E HA -0.346 3.437 4.350 -0.945 0.000 0.197 495 E C 1.828 177.955 176.600 -0.788 0.000 0.997 495 E CA 1.904 57.366 56.400 -1.563 0.000 0.810 495 E CB -1.120 28.072 29.700 -0.848 0.000 0.738 495 E HN 0.596 nan 8.360 nan 0.000 0.467 496 H N 1.370 120.139 119.070 -0.502 0.000 2.518 496 H HA 0.027 3.999 4.556 -0.973 0.000 0.289 496 H C 0.789 176.051 175.328 -0.110 0.000 1.051 496 H CA 1.253 57.155 56.048 -0.243 0.000 1.280 496 H CB 0.114 29.731 29.762 -0.242 0.000 1.380 496 H HN 0.040 nan 8.280 nan 0.000 0.566 497 N N -0.461 118.163 118.700 -0.126 0.000 2.275 497 N HA -0.024 4.149 4.740 -0.945 0.000 0.236 497 N C 0.266 175.996 175.510 0.367 0.000 1.154 497 N CA 0.007 53.123 53.050 0.109 0.000 0.866 497 N CB 0.127 38.741 38.487 0.212 0.000 1.093 497 N HN 0.547 nan 8.380 nan 0.000 0.515 498 Y N 0.649 120.994 120.300 0.074 0.000 2.561 498 Y HA 0.030 4.022 4.550 -0.930 0.000 0.291 498 Y C 1.806 177.755 175.900 0.083 0.000 1.141 498 Y CA -0.041 58.112 58.100 0.088 0.000 1.303 498 Y CB 0.392 38.818 38.460 -0.055 0.000 1.015 498 Y HN 0.103 nan 8.280 nan 0.000 0.547 499 G N -0.040 108.870 108.800 0.184 0.000 2.725 499 G HA2 -0.014 3.379 3.960 -0.945 0.000 0.220 499 G HA3 -0.014 3.379 3.960 -0.945 0.000 0.220 499 G C 0.293 175.091 174.900 -0.170 0.000 1.357 499 G CA -0.422 44.712 45.100 0.058 0.000 0.866 499 G HN 0.970 nan 8.290 nan 0.000 0.548 500 G N -1.813 106.887 108.800 -0.167 0.000 2.370 500 G HA2 0.077 3.470 3.960 -0.945 0.000 0.268 500 G HA3 0.077 3.470 3.960 -0.945 0.000 0.268 500 G C 0.052 174.717 174.900 -0.392 0.000 1.122 500 G CA 1.005 45.969 45.100 -0.227 0.000 0.963 500 G HN 1.755 nan 8.290 nan 0.000 0.500 501 H N 0.701 119.809 119.070 0.064 0.000 2.471 501 H HA 0.155 4.140 4.556 -0.952 0.000 0.234 501 H C 0.177 175.639 175.328 0.224 0.000 1.388 501 H CA -0.022 56.085 56.048 0.099 0.000 1.198 501 H CB 0.299 30.100 29.762 0.064 0.000 1.714 501 H HN 0.636 nan 8.280 nan 0.000 0.536 502 D N -0.017 120.564 120.400 0.302 0.000 2.881 502 D HA -0.009 4.064 4.640 -0.945 0.000 0.240 502 D C 0.446 176.828 176.300 0.137 0.000 1.249 502 D CA 0.022 54.239 54.000 0.362 0.000 0.839 502 D CB 0.477 41.477 40.800 0.332 0.000 1.042 502 D HN 0.417 nan 8.370 nan 0.000 0.475 503 D N -0.628 119.849 120.400 0.128 0.000 2.490 503 D HA -0.031 4.042 4.640 -0.945 0.000 0.246 503 D C -0.322 176.010 176.300 0.053 0.000 1.196 503 D CA -0.198 53.845 54.000 0.070 0.000 0.812 503 D CB 0.666 41.519 40.800 0.088 0.000 1.191 503 D HN -0.073 nan 8.370 nan 0.000 0.531 504 D N 0.364 120.813 120.400 0.082 0.000 2.350 504 D HA 0.277 4.350 4.640 -0.945 0.000 0.238 504 D C -0.832 175.471 176.300 0.005 0.000 0.989 504 D CA -0.592 53.440 54.000 0.054 0.000 0.921 504 D CB 1.891 42.742 40.800 0.086 0.000 1.297 504 D HN -0.017 nan 8.370 nan 0.000 0.490 505 L N 2.746 123.961 121.223 -0.013 0.000 3.313 505 L HA 0.127 3.899 4.340 -0.945 0.000 0.339 505 L C 0.099 176.974 176.870 0.009 0.000 1.309 505 L CA 0.034 54.846 54.840 -0.046 0.000 0.867 505 L CB -0.401 41.585 42.059 -0.122 0.000 1.316 505 L HN 0.428 nan 8.230 nan 0.000 0.604 506 S N -1.346 114.375 115.700 0.035 0.000 2.561 506 S HA 0.396 4.299 4.470 -0.945 0.000 0.282 506 S C 1.563 176.196 174.600 0.055 0.000 1.123 506 S CA 0.157 58.375 58.200 0.029 0.000 1.011 506 S CB 0.721 63.930 63.200 0.015 0.000 1.244 506 S HN 0.004 nan 8.310 nan 0.000 0.503 507 V N 0.432 120.371 119.914 0.042 0.000 2.626 507 V HA -0.075 3.478 4.120 -0.945 0.000 0.252 507 V C 2.608 178.736 176.094 0.056 0.000 1.067 507 V CA 1.096 63.425 62.300 0.048 0.000 1.081 507 V CB -1.343 30.503 31.823 0.039 0.000 0.686 507 V HN 0.604 nan 8.190 nan 0.000 0.468 508 R N 0.453 120.972 120.500 0.032 0.000 2.154 508 R HA -0.240 3.533 4.340 -0.945 0.000 0.248 508 R C 2.242 178.621 176.300 0.132 0.000 1.155 508 R CA 2.222 58.320 56.100 -0.004 0.000 0.979 508 R CB -1.043 29.169 30.300 -0.148 0.000 0.869 508 R HN 0.729 nan 8.270 nan 0.000 0.452 509 H N 0.337 119.444 119.070 0.062 0.000 2.353 509 H HA -0.086 3.903 4.556 -0.945 0.000 0.300 509 H C 1.463 176.836 175.328 0.076 0.000 1.090 509 H CA 1.866 57.966 56.048 0.086 0.000 1.327 509 H CB 0.021 29.817 29.762 0.058 0.000 1.383 509 H HN 0.390 nan 8.280 nan 0.000 0.508 510 C N -0.215 119.102 119.300 0.028 0.000 2.760 510 C HA 0.508 4.400 4.460 -0.945 0.000 0.293 510 C C 0.105 175.099 174.990 0.006 0.000 1.383 510 C CA -0.495 58.507 59.018 -0.027 0.000 1.771 510 C CB -1.409 26.349 27.740 0.030 0.000 2.353 510 C HN 0.317 nan 8.230 nan 0.000 0.578 511 T N 3.797 118.368 114.554 0.029 0.000 2.809 511 T HA 0.665 4.448 4.350 -0.945 0.000 0.284 511 T C -0.721 174.028 174.700 0.082 0.000 0.992 511 T CA -0.041 62.086 62.100 0.045 0.000 0.957 511 T CB 1.173 70.067 68.868 0.044 0.000 0.942 511 T HN 0.822 nan 8.240 nan 0.000 0.439 512 N N 0.819 119.591 118.700 0.120 0.000 3.227 512 N HA 0.597 4.770 4.740 -0.945 0.000 0.241 512 N C -1.312 174.332 175.510 0.223 0.000 1.480 512 N CA -1.211 51.941 53.050 0.171 0.000 0.886 512 N CB 0.580 39.159 38.487 0.152 0.000 1.406 512 N HN 0.616 nan 8.380 nan 0.000 0.514 513 A N -0.591 122.395 122.820 0.277 0.000 2.440 513 A HA 0.350 4.103 4.320 -0.945 0.000 0.251 513 A C -0.465 177.252 177.584 0.222 0.000 1.089 513 A CA -0.176 52.005 52.037 0.240 0.000 0.779 513 A CB -0.309 18.795 19.000 0.173 0.000 1.022 513 A HN 0.883 nan 8.150 nan 0.000 0.492 514 Y N 1.816 122.150 120.300 0.058 0.000 2.736 514 Y HA 0.494 4.472 4.550 -0.953 0.000 0.272 514 Y C 0.574 176.457 175.900 -0.029 0.000 1.118 514 Y CA -0.194 57.909 58.100 0.004 0.000 1.248 514 Y CB 0.443 38.968 38.460 0.108 0.000 1.437 514 Y HN 0.574 nan 8.280 nan 0.000 0.481 515 M N 2.315 121.855 119.600 -0.100 0.000 2.393 515 M HA 0.483 4.395 4.480 -0.945 0.000 0.316 515 M C -2.198 174.025 176.300 -0.128 0.000 1.087 515 M CA -0.635 54.525 55.300 -0.233 0.000 0.937 515 M CB 1.988 34.422 32.600 -0.276 0.000 1.668 515 M HN 0.093 nan 8.290 nan 0.000 0.438 516 L N 4.602 125.757 121.223 -0.113 0.000 2.354 516 L HA 0.789 4.561 4.340 -0.945 0.000 0.269 516 L C -1.205 175.698 176.870 0.054 0.000 1.005 516 L CA -1.145 53.655 54.840 -0.067 0.000 0.819 516 L CB 2.235 44.268 42.059 -0.044 0.000 1.311 516 L HN 0.397 nan 8.230 nan 0.000 0.423 517 V N 1.952 121.898 119.914 0.053 0.000 2.444 517 V HA 0.457 4.009 4.120 -0.945 0.000 0.294 517 V C -1.144 175.044 176.094 0.157 0.000 1.022 517 V CA -0.594 61.831 62.300 0.209 0.000 0.850 517 V CB 1.485 33.442 31.823 0.223 0.000 0.992 517 V HN 0.428 nan 8.190 nan 0.000 0.426 518 Y N 4.165 124.617 120.300 0.253 0.000 2.524 518 Y HA 0.713 4.709 4.550 -0.924 0.000 0.344 518 Y C 0.043 176.133 175.900 0.315 0.000 1.012 518 Y CA -0.915 57.354 58.100 0.282 0.000 1.068 518 Y CB 2.121 40.736 38.460 0.258 0.000 1.249 518 Y HN 0.445 nan 8.280 nan 0.000 0.468 519 I N 2.393 123.197 120.570 0.390 0.000 2.465 519 I HA 0.402 4.005 4.170 -0.945 0.000 0.291 519 I C -0.223 175.903 176.117 0.014 0.000 1.014 519 I CA -1.055 60.346 61.300 0.169 0.000 1.093 519 I CB 1.851 39.811 38.000 -0.066 0.000 1.267 519 I HN 0.467 nan 8.210 nan 0.000 0.431 520 R N 4.033 124.364 120.500 -0.283 0.000 2.585 520 R HA -0.071 3.702 4.340 -0.945 0.000 0.275 520 R C 1.264 177.337 176.300 -0.379 0.000 1.018 520 R CA 0.434 56.047 56.100 -0.812 0.000 1.072 520 R CB 0.540 30.412 30.300 -0.712 0.000 0.953 520 R HN 0.718 nan 8.270 nan 0.000 0.419 521 E N 1.780 121.779 120.200 -0.335 0.000 2.070 521 E HA -0.246 3.536 4.350 -0.945 0.000 0.197 521 E C 1.298 177.809 176.600 -0.147 0.000 1.004 521 E CA 2.049 58.348 56.400 -0.169 0.000 0.805 521 E CB 0.060 29.688 29.700 -0.120 0.000 0.744 521 E HN 0.780 nan 8.360 nan 0.000 0.451 522 S N -0.760 114.840 115.700 -0.167 0.000 2.515 522 S HA -0.003 3.900 4.470 -0.945 0.000 0.231 522 S C 1.446 175.974 174.600 -0.119 0.000 0.987 522 S CA 0.449 58.575 58.200 -0.124 0.000 0.936 522 S CB 0.167 63.299 63.200 -0.114 0.000 0.766 522 S HN 0.082 nan 8.310 nan 0.000 0.528 523 K N 0.314 120.627 120.400 -0.145 0.000 2.374 523 K HA 0.390 4.142 4.320 -0.945 0.000 0.202 523 K C 1.442 177.963 176.600 -0.131 0.000 1.040 523 K CA -0.102 56.106 56.287 -0.131 0.000 1.085 523 K CB -0.259 32.154 32.500 -0.144 0.000 0.873 523 K HN 0.335 nan 8.250 nan 0.000 0.539 524 L N 2.025 123.169 121.223 -0.130 0.000 1.990 524 L HA -0.300 3.473 4.340 -0.945 0.000 0.213 524 L C 2.307 179.110 176.870 -0.111 0.000 1.072 524 L CA 2.261 57.025 54.840 -0.127 0.000 0.755 524 L CB -0.484 41.513 42.059 -0.105 0.000 0.889 524 L HN 0.239 nan 8.230 nan 0.000 0.432 525 S N -1.608 114.039 115.700 -0.087 0.000 2.400 525 S HA -0.282 3.621 4.470 -0.945 0.000 0.232 525 S C 1.882 176.438 174.600 -0.074 0.000 1.025 525 S CA 1.497 59.655 58.200 -0.071 0.000 0.993 525 S CB -0.538 62.628 63.200 -0.055 0.000 0.808 525 S HN 0.675 nan 8.310 nan 0.000 0.478 526 E N 0.661 120.810 120.200 -0.084 0.000 2.060 526 E HA -0.043 3.740 4.350 -0.945 0.000 0.189 526 E C 1.959 178.498 176.600 -0.103 0.000 0.974 526 E CA 0.975 57.325 56.400 -0.083 0.000 0.808 526 E CB -0.077 29.574 29.700 -0.082 0.000 0.768 526 E HN 0.411 nan 8.360 nan 0.000 0.453 527 V N 1.523 121.358 119.914 -0.132 0.000 2.343 527 V HA -0.212 3.340 4.120 -0.945 0.000 0.247 527 V C 2.037 178.034 176.094 -0.162 0.000 1.051 527 V CA 1.318 63.520 62.300 -0.163 0.000 1.036 527 V CB -0.273 31.430 31.823 -0.200 0.000 0.654 527 V HN 0.356 nan 8.190 nan 0.000 0.451 528 L N 0.076 121.208 121.223 -0.152 0.000 2.728 528 L HA 0.225 3.998 4.340 -0.945 0.000 0.235 528 L C 0.903 177.723 176.870 -0.084 0.000 1.197 528 L CA -0.033 54.729 54.840 -0.130 0.000 0.992 528 L CB -0.238 41.738 42.059 -0.140 0.000 1.263 528 L HN 0.384 nan 8.230 nan 0.000 0.484 529 Q N 1.499 121.252 119.800 -0.078 0.000 2.349 529 Q HA 0.216 3.989 4.340 -0.945 0.000 0.287 529 Q C 0.382 176.358 176.000 -0.039 0.000 1.044 529 Q CA -0.194 55.579 55.803 -0.050 0.000 0.918 529 Q CB 1.161 29.874 28.738 -0.043 0.000 1.242 529 Q HN 0.413 nan 8.270 nan 0.000 0.405 530 A N 3.184 125.993 122.820 -0.018 0.000 2.498 530 A HA 0.282 4.035 4.320 -0.945 0.000 0.239 530 A C -0.586 177.000 177.584 0.004 0.000 1.068 530 A CA -0.305 51.730 52.037 -0.003 0.000 0.766 530 A CB 0.486 19.491 19.000 0.008 0.000 1.003 530 A HN 0.524 nan 8.150 nan 0.000 0.497 531 V N 3.208 123.123 119.914 0.003 0.000 2.384 531 V HA 0.577 4.129 4.120 -0.945 0.000 0.287 531 V C 0.631 176.755 176.094 0.049 0.000 1.020 531 V CA 0.157 62.475 62.300 0.030 0.000 0.850 531 V CB 1.344 33.174 31.823 0.011 0.000 0.987 531 V HN 1.192 nan 8.190 nan 0.000 0.436 532 T N -0.461 114.138 114.554 0.075 0.000 2.905 532 T HA 0.353 4.136 4.350 -0.945 0.000 0.283 532 T C 0.583 175.337 174.700 0.089 0.000 1.031 532 T CA -0.666 61.479 62.100 0.074 0.000 1.002 532 T CB 1.766 70.687 68.868 0.088 0.000 1.200 532 T HN 0.505 nan 8.240 nan 0.000 0.560 533 D N -0.623 119.835 120.400 0.097 0.000 2.310 533 D HA -0.118 3.954 4.640 -0.945 0.000 0.212 533 D C 1.502 177.851 176.300 0.083 0.000 0.965 533 D CA 1.128 55.186 54.000 0.097 0.000 0.879 533 D CB -0.096 40.783 40.800 0.131 0.000 0.921 533 D HN 0.744 nan 8.370 nan 0.000 0.510 534 H N 1.413 120.501 119.070 0.029 0.000 2.489 534 H HA -0.074 3.914 4.556 -0.946 0.000 0.293 534 H C 1.136 176.480 175.328 0.027 0.000 1.066 534 H CA 1.259 57.321 56.048 0.024 0.000 1.305 534 H CB 0.196 29.971 29.762 0.021 0.000 1.386 534 H HN 0.003 nan 8.280 nan 0.000 0.551 535 D N -0.073 120.294 120.400 -0.054 0.000 2.348 535 D HA 0.045 4.117 4.640 -0.945 0.000 0.211 535 D C 0.178 176.445 176.300 -0.055 0.000 0.998 535 D CA 0.343 54.305 54.000 -0.063 0.000 0.873 535 D CB 0.623 41.470 40.800 0.079 0.000 0.925 535 D HN 0.438 nan 8.370 nan 0.000 0.524 536 I N 2.433 122.932 120.570 -0.118 0.000 2.304 536 I HA 0.198 3.801 4.170 -0.945 0.000 0.291 536 I C -2.296 173.750 176.117 -0.118 0.000 1.018 536 I CA -2.076 59.098 61.300 -0.210 0.000 1.260 536 I CB 1.159 38.961 38.000 -0.330 0.000 1.390 536 I HN -0.448 nan 8.210 nan 0.000 0.475 537 P HA -0.078 nan 4.420 nan 0.000 0.261 537 P C 0.554 177.818 177.300 -0.060 0.000 1.173 537 P CA 0.234 63.300 63.100 -0.057 0.000 0.760 537 P CB 0.566 32.250 31.700 -0.026 0.000 0.783 538 Q N 2.954 122.726 119.800 -0.047 0.000 2.096 538 Q HA -0.314 3.459 4.340 -0.945 0.000 0.204 538 Q C 1.881 177.849 176.000 -0.054 0.000 0.982 538 Q CA 1.513 57.291 55.803 -0.041 0.000 0.850 538 Q CB -0.171 28.552 28.738 -0.025 0.000 0.901 538 Q HN 0.478 nan 8.270 nan 0.000 0.422 539 Q N 0.631 120.403 119.800 -0.046 0.000 2.112 539 Q HA -0.225 3.548 4.340 -0.945 0.000 0.206 539 Q C 1.966 177.924 176.000 -0.069 0.000 0.987 539 Q CA 1.526 57.300 55.803 -0.048 0.000 0.858 539 Q CB -0.448 28.269 28.738 -0.034 0.000 0.905 539 Q HN 0.575 nan 8.270 nan 0.000 0.420 540 L N 0.087 121.264 121.223 -0.077 0.000 2.005 540 L HA -0.155 3.618 4.340 -0.945 0.000 0.207 540 L C 2.545 179.299 176.870 -0.193 0.000 1.072 540 L CA 1.133 55.909 54.840 -0.106 0.000 0.744 540 L CB -0.313 41.701 42.059 -0.076 0.000 0.895 540 L HN 0.090 nan 8.230 nan 0.000 0.433 541 V N 0.062 119.857 119.914 -0.198 0.000 2.324 541 V HA -0.346 3.207 4.120 -0.945 0.000 0.250 541 V C 2.332 178.286 176.094 -0.234 0.000 1.060 541 V CA 2.179 64.313 62.300 -0.276 0.000 1.042 541 V CB -0.622 31.125 31.823 -0.126 0.000 0.650 541 V HN 0.490 nan 8.190 nan 0.000 0.450 542 E N -0.395 119.719 120.200 -0.143 0.000 2.072 542 E HA -0.223 3.560 4.350 -0.945 0.000 0.191 542 E C 2.479 179.008 176.600 -0.119 0.000 0.985 542 E CA 1.173 57.507 56.400 -0.110 0.000 0.801 542 E CB -0.174 29.483 29.700 -0.072 0.000 0.750 542 E HN 0.460 nan 8.360 nan 0.000 0.452 543 R N 0.646 121.072 120.500 -0.123 0.000 2.081 543 R HA -0.143 3.629 4.340 -0.945 0.000 0.235 543 R C 2.275 178.490 176.300 -0.142 0.000 1.131 543 R CA 1.097 57.130 56.100 -0.112 0.000 0.960 543 R CB -0.195 30.046 30.300 -0.097 0.000 0.856 543 R HN 0.163 nan 8.270 nan 0.000 0.436 544 L N 0.473 121.567 121.223 -0.216 0.000 2.017 544 L HA -0.204 3.569 4.340 -0.945 0.000 0.208 544 L C 2.618 179.363 176.870 -0.207 0.000 1.073 544 L CA 1.567 56.251 54.840 -0.260 0.000 0.745 544 L CB -0.480 41.282 42.059 -0.496 0.000 0.894 544 L HN 0.338 nan 8.230 nan 0.000 0.432 545 Q N -0.516 119.161 119.800 -0.206 0.000 2.226 545 Q HA -0.244 3.528 4.340 -0.945 0.000 0.204 545 Q C 1.974 177.922 176.000 -0.087 0.000 0.975 545 Q CA 1.391 57.116 55.803 -0.129 0.000 0.866 545 Q CB 0.006 28.679 28.738 -0.108 0.000 0.915 545 Q HN 0.393 nan 8.270 nan 0.000 0.440 546 E N 1.817 121.964 120.200 -0.089 0.000 2.006 546 E HA -0.225 3.557 4.350 -0.945 0.000 0.192 546 E C 1.642 178.208 176.600 -0.056 0.000 0.993 546 E CA 1.888 58.250 56.400 -0.064 0.000 0.808 546 E CB -0.165 29.498 29.700 -0.062 0.000 0.764 546 E HN 0.441 nan 8.360 nan 0.000 0.449 547 E N 0.380 120.542 120.200 -0.064 0.000 2.273 547 E HA -0.254 3.529 4.350 -0.945 0.000 0.198 547 E C 2.002 178.574 176.600 -0.046 0.000 1.002 547 E CA 1.178 57.546 56.400 -0.054 0.000 0.828 547 E CB -0.185 29.479 29.700 -0.060 0.000 0.747 547 E HN 0.185 nan 8.360 nan 0.000 0.491 548 K N 0.628 120.997 120.400 -0.051 0.000 2.021 548 K HA -0.003 3.749 4.320 -0.945 0.000 0.205 548 K C 2.401 178.986 176.600 -0.026 0.000 1.047 548 K CA 0.870 57.136 56.287 -0.036 0.000 0.943 548 K CB -0.006 32.472 32.500 -0.037 0.000 0.725 548 K HN 0.045 nan 8.250 nan 0.000 0.439 549 R N 0.791 121.274 120.500 -0.029 0.000 2.080 549 R HA -0.099 3.673 4.340 -0.945 0.000 0.236 549 R C 2.340 178.629 176.300 -0.019 0.000 1.137 549 R CA 1.569 57.656 56.100 -0.021 0.000 0.943 549 R CB -0.492 29.794 30.300 -0.024 0.000 0.846 549 R HN 0.190 nan 8.270 nan 0.000 0.431 550 I N 0.767 121.323 120.570 -0.023 0.000 2.236 550 I HA -0.281 3.322 4.170 -0.945 0.000 0.249 550 I C 1.361 177.468 176.117 -0.016 0.000 1.102 550 I CA 1.532 62.819 61.300 -0.020 0.000 1.365 550 I CB -0.223 37.762 38.000 -0.024 0.000 1.051 550 I HN 0.272 nan 8.210 nan 0.000 0.420 551 E N 0.018 120.207 120.200 -0.017 0.000 2.463 551 E HA 0.156 3.939 4.350 -0.945 0.000 0.193 551 E C 1.643 178.238 176.600 -0.008 0.000 1.041 551 E CA 0.191 56.583 56.400 -0.013 0.000 0.879 551 E CB 0.364 30.055 29.700 -0.016 0.000 0.997 551 E HN 0.431 nan 8.360 nan 0.000 0.478 552 A N 0.472 123.288 122.820 -0.007 0.000 2.169 552 A HA -0.024 3.728 4.320 -0.945 0.000 0.210 552 A C 1.491 179.074 177.584 -0.002 0.000 1.168 552 A CA 0.021 52.056 52.037 -0.003 0.000 0.813 552 A CB 0.107 19.105 19.000 -0.002 0.000 0.861 552 A HN 0.107 nan 8.150 nan 0.000 0.481 553 Q N 0.267 120.064 119.800 -0.004 0.000 2.319 553 Q HA 0.151 3.923 4.340 -0.945 0.000 0.217 553 Q C -0.589 175.410 176.000 -0.002 0.000 0.924 553 Q CA 0.496 56.297 55.803 -0.003 0.000 0.964 553 Q CB -0.231 28.504 28.738 -0.004 0.000 1.025 553 Q HN 0.499 nan 8.270 nan 0.000 0.465 554 K N 0.000 120.400 120.400 -0.001 0.000 2.780 554 K HA 0.000 3.753 4.320 -0.945 0.000 0.191 554 K CA 0.000 56.287 56.287 0.001 0.000 0.838 554 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 554 K HN 0.000 nan 8.250 nan 0.000 0.543