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 3gvp_1_C DATA FIRST_RESID 176 DATA SEQUENCE QQKNSKGSSD FCVKNIKQAE FGRREIEIAE QEMPALMALR KRAQGEKPLA DATA SEQUENCE GAKIVGCTHI TAQTAVLMET LGALGAQCRW AACNIYSTLN EVAAALAESG DATA SEQUENCE FPVFAWKGES EDDFWWCIDR CVNVEGWQPN MILDDGGDLT HWIYKKYPNM DATA SEQUENCE FKKIKGIVEE SVTGVHRLYQ LSKAGKLCVP AMNVNDSVTK QKFDNLYCCR DATA SEQUENCE ESILDGLKRT TDMMFGGKQV VVCGYGEVGK GCCAALKAMG SIVYVTEIDP DATA SEQUENCE ICALQACMDG FRLVKLNEVI RQVDIVITCT GNKNVVTREH LDRMKNSCIV DATA SEQUENCE CNMGHSNTEI DVASLRTPEL TWERVRSQVD HVIWPDGKRI VLLAEGRLLN DATA SEQUENCE LSCSTVPTFV LSITATTQAL ALIELYNAPE GRYKQDVYLL PKKMDEYVAS DATA SEQUENCE LHLPTFDAHL TELTDEQAKY LGLNKNGPFK PN 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 176 Q HA 0.000 nan 4.340 nan 0.000 0.214 176 Q C 0.000 176.080 176.000 0.133 0.000 1.003 176 Q CA 0.000 55.877 55.803 0.123 0.000 1.022 176 Q CB 0.000 28.812 28.738 0.123 0.000 1.108 177 Q N -1.149 118.747 119.800 0.160 0.000 2.329 177 Q HA 0.346 4.686 4.340 -0.000 0.000 0.194 177 Q C -0.754 175.197 176.000 -0.083 0.000 0.721 177 Q CA 0.991 56.775 55.803 -0.032 0.000 0.890 177 Q CB 1.187 29.907 28.738 -0.030 0.000 1.280 177 Q HN 0.461 nan 8.270 nan 0.000 0.431 178 K N 1.208 121.703 120.400 0.158 0.000 2.435 178 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 178 K C -1.182 175.628 176.600 0.350 0.000 0.954 178 K CA -0.833 55.588 56.287 0.224 0.000 0.820 178 K CB 1.522 34.076 32.500 0.090 0.000 1.292 178 K HN 0.273 nan 8.250 nan 0.000 0.436 179 N N -0.626 118.286 118.700 0.353 0.000 2.447 179 N HA 0.123 4.863 4.740 -0.000 0.000 0.271 179 N C 0.476 176.030 175.510 0.074 0.000 1.226 179 N CA -0.395 52.736 53.050 0.134 0.000 0.980 179 N CB 0.503 39.017 38.487 0.045 0.000 1.206 179 N HN 0.339 nan 8.380 nan 0.000 0.558 180 S N -0.274 115.441 115.700 0.027 0.000 2.381 180 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 180 S C 1.165 175.776 174.600 0.020 0.000 1.052 180 S CA 1.354 59.564 58.200 0.016 0.000 1.068 180 S CB -0.331 62.869 63.200 -0.000 0.000 0.918 180 S HN 0.586 nan 8.310 nan 0.000 0.448 181 K N 0.535 120.947 120.400 0.019 0.000 2.551 181 K HA 0.161 4.481 4.320 -0.000 0.000 0.192 181 K C 1.304 177.920 176.600 0.026 0.000 1.027 181 K CA 0.702 56.998 56.287 0.015 0.000 1.059 181 K CB -0.324 32.178 32.500 0.003 0.000 0.831 181 K HN 0.518 nan 8.250 nan 0.000 0.508 182 G N 1.765 110.592 108.800 0.044 0.000 2.148 182 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 182 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 182 G C 0.164 175.094 174.900 0.050 0.000 0.981 182 G CA 0.592 45.719 45.100 0.045 0.000 0.670 182 G HN 0.376 nan 8.290 nan 0.000 0.528 183 S N -0.148 115.600 115.700 0.080 0.000 2.580 183 S HA 0.601 5.071 4.470 -0.000 0.000 0.274 183 S C 1.397 176.047 174.600 0.083 0.000 1.329 183 S CA 0.791 59.038 58.200 0.077 0.000 1.036 183 S CB 1.046 64.304 63.200 0.097 0.000 0.919 183 S HN 1.450 nan 8.310 nan 0.000 0.515 184 S N 1.957 117.608 115.700 -0.082 0.000 2.730 184 S HA 0.180 4.650 4.470 -0.000 0.000 0.244 184 S C -0.114 174.205 174.600 -0.468 0.000 1.022 184 S CA -0.440 57.516 58.200 -0.407 0.000 1.014 184 S CB 0.063 63.104 63.200 -0.264 0.000 0.963 184 S HN 0.672 nan 8.310 nan 0.000 0.540 185 D N 2.071 122.383 120.400 -0.148 0.000 2.671 185 D HA 0.392 5.032 4.640 -0.000 0.000 0.228 185 D C -0.343 175.961 176.300 0.007 0.000 1.102 185 D CA -0.164 53.837 54.000 0.003 0.000 1.044 185 D CB -0.945 39.882 40.800 0.045 0.000 1.113 185 D HN 0.507 nan 8.370 nan 0.000 0.480 186 F N -0.727 119.112 119.950 -0.185 0.000 2.926 186 F HA 0.464 4.991 4.527 -0.000 0.000 0.321 186 F C -1.704 173.922 175.800 -0.289 0.000 1.168 186 F CA -1.755 55.844 58.000 -0.667 0.000 0.890 186 F CB 0.841 39.616 39.000 -0.375 0.000 1.357 186 F HN -0.033 nan 8.300 nan 0.000 0.468 187 C N 3.154 122.504 119.300 0.083 0.000 2.982 187 C HA 0.774 5.234 4.460 -0.000 0.000 0.372 187 C C -1.077 174.181 174.990 0.446 0.000 1.061 187 C CA 0.122 59.376 59.018 0.393 0.000 1.309 187 C CB -0.098 28.076 27.740 0.724 0.000 1.766 187 C HN 1.319 nan 8.230 nan 0.000 0.504 188 V N 3.612 123.752 119.914 0.377 0.000 3.126 188 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 188 V C 0.956 177.119 176.094 0.115 0.000 1.138 188 V CA -0.554 61.906 62.300 0.267 0.000 1.034 188 V CB 1.717 33.618 31.823 0.131 0.000 1.075 188 V HN 0.726 nan 8.190 nan 0.000 0.442 189 K N 1.623 122.081 120.400 0.096 0.000 1.969 189 K HA -0.068 4.252 4.320 -0.000 0.000 0.216 189 K C 0.750 177.354 176.600 0.006 0.000 1.048 189 K CA 2.462 58.744 56.287 -0.008 0.000 0.948 189 K CB -0.244 32.299 32.500 0.071 0.000 0.726 189 K HN 0.969 nan 8.250 nan 0.000 0.442 190 N N -0.231 118.494 118.700 0.042 0.000 2.594 190 N HA 0.093 4.833 4.740 -0.000 0.000 0.280 190 N C -0.302 175.227 175.510 0.032 0.000 1.156 190 N CA -0.309 52.764 53.050 0.038 0.000 0.831 190 N CB 0.724 39.231 38.487 0.033 0.000 1.379 190 N HN 0.157 nan 8.380 nan 0.000 0.536 191 I N 2.753 123.346 120.570 0.038 0.000 2.657 191 I HA -0.109 4.061 4.170 -0.000 0.000 0.261 191 I C 1.368 177.476 176.117 -0.015 0.000 1.212 191 I CA 1.403 62.690 61.300 -0.022 0.000 1.453 191 I CB 0.132 38.141 38.000 0.016 0.000 1.092 191 I HN 0.443 nan 8.210 nan 0.000 0.452 192 K N 0.153 120.562 120.400 0.015 0.000 2.439 192 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 192 K C 1.775 178.396 176.600 0.035 0.000 1.041 192 K CA 0.662 56.961 56.287 0.019 0.000 0.970 192 K CB -0.181 32.333 32.500 0.023 0.000 0.773 192 K HN 0.501 nan 8.250 nan 0.000 0.479 193 Q N -0.507 119.320 119.800 0.045 0.000 2.482 193 Q HA 0.080 4.420 4.340 -0.000 0.000 0.209 193 Q C 1.784 177.821 176.000 0.062 0.000 0.961 193 Q CA 0.530 56.391 55.803 0.095 0.000 0.945 193 Q CB 0.038 28.841 28.738 0.109 0.000 1.012 193 Q HN 0.315 nan 8.270 nan 0.000 0.515 194 A N 1.854 124.674 122.820 0.000 0.000 1.903 194 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 194 A C 1.985 179.559 177.584 -0.016 0.000 1.191 194 A CA 1.900 53.912 52.037 -0.041 0.000 0.638 194 A CB -0.503 18.459 19.000 -0.064 0.000 0.823 194 A HN 0.488 nan 8.150 nan 0.000 0.451 195 E N -1.530 118.687 120.200 0.028 0.000 2.051 195 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 195 E C 1.830 178.490 176.600 0.101 0.000 0.991 195 E CA 1.450 57.878 56.400 0.047 0.000 0.799 195 E CB -0.289 29.443 29.700 0.053 0.000 0.748 195 E HN 0.588 nan 8.360 nan 0.000 0.449 196 F N 1.147 121.080 119.950 -0.028 0.000 2.102 196 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 196 F C 1.991 177.773 175.800 -0.029 0.000 1.105 196 F CA 1.914 59.900 58.000 -0.024 0.000 1.239 196 F CB -0.960 38.030 39.000 -0.018 0.000 0.991 196 F HN 0.048 nan 8.300 nan 0.000 0.474 197 G N 0.202 108.817 108.800 -0.308 0.000 2.440 197 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 197 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 197 G C 1.773 176.531 174.900 -0.238 0.000 1.154 197 G CA 0.961 45.837 45.100 -0.373 0.000 0.767 197 G HN 0.323 nan 8.290 nan 0.000 0.552 198 R N 0.879 121.299 120.500 -0.135 0.000 2.083 198 R HA -0.020 4.320 4.340 -0.000 0.000 0.237 198 R C 2.479 178.728 176.300 -0.085 0.000 1.137 198 R CA 1.849 57.891 56.100 -0.096 0.000 0.951 198 R CB -0.855 29.412 30.300 -0.055 0.000 0.851 198 R HN 0.396 nan 8.270 nan 0.000 0.434 199 R N 0.159 120.625 120.500 -0.056 0.000 2.096 199 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 199 R C 1.715 177.973 176.300 -0.070 0.000 1.139 199 R CA 1.904 57.988 56.100 -0.026 0.000 0.952 199 R CB -0.164 30.174 30.300 0.064 0.000 0.854 199 R HN 0.247 nan 8.270 nan 0.000 0.436 200 E N 0.534 120.638 120.200 -0.161 0.000 2.072 200 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 200 E C 2.105 178.623 176.600 -0.136 0.000 0.985 200 E CA 1.208 57.505 56.400 -0.171 0.000 0.801 200 E CB -0.202 29.319 29.700 -0.299 0.000 0.750 200 E HN 0.492 nan 8.360 nan 0.000 0.452 201 I N 1.162 121.643 120.570 -0.149 0.000 2.208 201 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 201 I C 2.590 178.649 176.117 -0.098 0.000 1.097 201 I CA 1.360 62.581 61.300 -0.132 0.000 1.363 201 I CB -0.270 37.642 38.000 -0.146 0.000 1.051 201 I HN 0.065 nan 8.210 nan 0.000 0.413 202 E N 1.722 121.874 120.200 -0.079 0.000 2.051 202 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 202 E C 2.115 178.685 176.600 -0.050 0.000 0.991 202 E CA 1.617 57.983 56.400 -0.057 0.000 0.799 202 E CB -0.155 29.520 29.700 -0.041 0.000 0.748 202 E HN 0.279 nan 8.360 nan 0.000 0.449 203 I N 1.061 121.603 120.570 -0.047 0.000 2.163 203 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 203 I C 2.383 178.473 176.117 -0.044 0.000 1.085 203 I CA 1.498 62.776 61.300 -0.037 0.000 1.347 203 I CB -1.641 36.343 38.000 -0.028 0.000 1.044 203 I HN 0.277 nan 8.210 nan 0.000 0.408 204 A N 0.310 123.094 122.820 -0.060 0.000 1.940 204 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 204 A C 2.224 179.769 177.584 -0.066 0.000 1.176 204 A CA 1.597 53.596 52.037 -0.064 0.000 0.631 204 A CB -0.621 18.329 19.000 -0.084 0.000 0.814 204 A HN 0.498 nan 8.150 nan 0.000 0.446 205 E N -0.359 119.800 120.200 -0.070 0.000 2.085 205 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 205 E C 2.217 178.781 176.600 -0.059 0.000 0.994 205 E CA 1.495 57.854 56.400 -0.069 0.000 0.801 205 E CB -0.229 29.432 29.700 -0.065 0.000 0.743 205 E HN 0.748 nan 8.360 nan 0.000 0.453 206 Q N 0.288 120.059 119.800 -0.048 0.000 2.291 206 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 206 Q C 1.203 177.180 176.000 -0.040 0.000 0.976 206 Q CA 0.890 56.668 55.803 -0.041 0.000 0.875 206 Q CB 0.081 28.801 28.738 -0.031 0.000 0.927 206 Q HN 0.289 nan 8.270 nan 0.000 0.450 207 E N -0.475 119.702 120.200 -0.037 0.000 2.463 207 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 207 E C -0.026 176.553 176.600 -0.035 0.000 1.041 207 E CA -0.046 56.340 56.400 -0.023 0.000 0.879 207 E CB 0.511 30.205 29.700 -0.009 0.000 0.997 207 E HN 0.255 nan 8.360 nan 0.000 0.478 208 M N 0.785 120.346 119.600 -0.065 0.000 3.200 208 M HA 0.184 4.664 4.480 -0.000 0.000 0.335 208 M C -2.082 174.140 176.300 -0.131 0.000 1.446 208 M CA -1.296 53.946 55.300 -0.097 0.000 0.691 208 M CB 1.129 33.673 32.600 -0.093 0.000 1.409 208 M HN -0.138 nan 8.290 nan 0.000 0.488 209 P HA -0.154 nan 4.420 nan 0.000 0.219 209 P C 1.264 178.441 177.300 -0.206 0.000 1.146 209 P CA 1.510 64.525 63.100 -0.143 0.000 0.808 209 P CB 0.153 31.781 31.700 -0.120 0.000 0.779 210 A N 0.164 122.776 122.820 -0.346 0.000 1.902 210 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 210 A C 2.409 179.837 177.584 -0.260 0.000 1.181 210 A CA 1.400 53.178 52.037 -0.432 0.000 0.623 210 A CB -1.526 16.938 19.000 -0.894 0.000 0.818 210 A HN 0.147 nan 8.150 nan 0.000 0.443 211 L N -1.046 120.059 121.223 -0.197 0.000 2.056 211 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 211 L C 2.755 179.565 176.870 -0.100 0.000 1.078 211 L CA 0.945 55.708 54.840 -0.128 0.000 0.749 211 L CB -0.492 41.503 42.059 -0.107 0.000 0.901 211 L HN 0.319 nan 8.230 nan 0.000 0.433 212 M N -0.280 119.260 119.600 -0.100 0.000 2.149 212 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 212 M C 2.558 178.821 176.300 -0.062 0.000 1.064 212 M CA 1.928 57.185 55.300 -0.073 0.000 1.102 212 M CB -1.503 31.056 32.600 -0.070 0.000 1.369 212 M HN 0.282 nan 8.290 nan 0.000 0.408 213 A N 0.415 123.186 122.820 -0.082 0.000 1.898 213 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 213 A C 2.370 179.934 177.584 -0.033 0.000 1.181 213 A CA 1.140 53.143 52.037 -0.057 0.000 0.620 213 A CB -0.885 18.068 19.000 -0.077 0.000 0.819 213 A HN 0.459 nan 8.150 nan 0.000 0.442 214 L N -0.936 120.254 121.223 -0.054 0.000 2.042 214 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 214 L C 2.910 179.784 176.870 0.007 0.000 1.076 214 L CA 1.705 56.538 54.840 -0.011 0.000 0.749 214 L CB -0.514 41.527 42.059 -0.029 0.000 0.893 214 L HN 0.408 nan 8.230 nan 0.000 0.432 215 R N -0.062 120.431 120.500 -0.011 0.000 2.083 215 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 215 R C 2.341 178.645 176.300 0.005 0.000 1.137 215 R CA 1.641 57.740 56.100 -0.003 0.000 0.951 215 R CB -0.278 30.013 30.300 -0.014 0.000 0.851 215 R HN 0.280 nan 8.270 nan 0.000 0.434 216 K N 0.787 121.187 120.400 0.001 0.000 2.103 216 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 216 K C 2.090 178.701 176.600 0.018 0.000 1.052 216 K CA 1.005 57.296 56.287 0.006 0.000 0.945 216 K CB 0.113 32.613 32.500 -0.000 0.000 0.722 216 K HN 0.031 nan 8.250 nan 0.000 0.443 217 R N 0.058 120.576 120.500 0.030 0.000 2.159 217 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 217 R C 2.226 178.553 176.300 0.044 0.000 1.131 217 R CA 1.115 57.244 56.100 0.047 0.000 0.982 217 R CB -0.331 30.018 30.300 0.082 0.000 0.868 217 R HN 0.224 nan 8.270 nan 0.000 0.453 218 A N 0.823 123.666 122.820 0.040 0.000 1.978 218 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 218 A C 0.745 178.346 177.584 0.027 0.000 1.170 218 A CA 1.033 53.092 52.037 0.036 0.000 0.636 218 A CB -0.073 18.947 19.000 0.033 0.000 0.810 218 A HN 0.337 nan 8.150 nan 0.000 0.448 219 Q N -2.690 117.123 119.800 0.022 0.000 2.435 219 Q HA -0.264 4.076 4.340 -0.000 0.000 0.312 219 Q C 0.954 176.963 176.000 0.016 0.000 1.333 219 Q CA 1.420 57.233 55.803 0.017 0.000 0.883 219 Q CB -2.384 26.364 28.738 0.017 0.000 1.170 219 Q HN 1.803 nan 8.270 nan 0.000 0.443 220 G N -1.182 107.627 108.800 0.016 0.000 2.184 220 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 220 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 220 G C 0.200 175.111 174.900 0.018 0.000 0.975 220 G CA 0.594 45.702 45.100 0.014 0.000 0.642 220 G HN 0.378 nan 8.290 nan 0.000 0.536 221 E N 0.175 120.388 120.200 0.022 0.000 2.369 221 E HA 0.464 4.814 4.350 -0.000 0.000 0.255 221 E C 0.229 176.848 176.600 0.031 0.000 1.172 221 E CA -0.078 56.337 56.400 0.026 0.000 0.932 221 E CB 0.457 30.173 29.700 0.028 0.000 1.040 221 E HN 0.173 nan 8.360 nan 0.000 0.454 222 K N 1.848 122.271 120.400 0.037 0.000 2.679 222 K HA 0.231 4.551 4.320 -0.000 0.000 0.188 222 K C -2.119 174.517 176.600 0.061 0.000 1.055 222 K CA -1.643 54.669 56.287 0.042 0.000 1.006 222 K CB 1.298 33.819 32.500 0.036 0.000 1.317 222 K HN 0.173 nan 8.250 nan 0.000 0.584 223 P HA -0.026 nan 4.420 nan 0.000 0.234 223 P C 0.496 177.876 177.300 0.133 0.000 1.167 223 P CA 0.609 63.767 63.100 0.096 0.000 0.763 223 P CB 0.384 32.136 31.700 0.087 0.000 0.835 224 L N -2.001 119.262 121.223 0.067 0.000 3.122 224 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 224 L C 2.077 178.898 176.870 -0.083 0.000 1.222 224 L CA -0.190 54.624 54.840 -0.043 0.000 1.028 224 L CB -0.245 41.764 42.059 -0.084 0.000 1.386 224 L HN -0.184 nan 8.230 nan 0.000 0.578 225 A N 1.079 123.919 122.820 0.033 0.000 1.893 225 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 225 A C 2.122 179.718 177.584 0.021 0.000 1.309 225 A CA 2.551 54.611 52.037 0.039 0.000 0.681 225 A CB -1.232 17.812 19.000 0.073 0.000 0.842 225 A HN 0.473 nan 8.150 nan 0.000 0.468 226 G N -1.224 107.641 108.800 0.108 0.000 2.848 226 G HA2 0.379 4.339 3.960 -0.000 0.000 0.208 226 G HA3 0.379 4.339 3.960 -0.000 0.000 0.208 226 G C 0.589 175.400 174.900 -0.149 0.000 1.152 226 G CA 0.729 45.891 45.100 0.103 0.000 0.789 226 G HN 0.988 nan 8.290 nan 0.000 0.531 227 A N 0.540 122.992 122.820 -0.612 0.000 2.488 227 A HA 0.554 4.874 4.320 -0.000 0.000 0.249 227 A C 0.207 177.631 177.584 -0.266 0.000 1.083 227 A CA 0.025 51.605 52.037 -0.762 0.000 0.768 227 A CB 0.286 18.755 19.000 -0.885 0.000 1.017 227 A HN 0.279 nan 8.150 nan 0.000 0.496 228 K N 2.891 123.161 120.400 -0.216 0.000 2.559 228 K HA 0.487 4.807 4.320 -0.000 0.000 0.249 228 K C -1.397 175.200 176.600 -0.004 0.000 0.958 228 K CA 0.083 56.294 56.287 -0.128 0.000 0.901 228 K CB 1.509 33.606 32.500 -0.671 0.000 1.124 228 K HN 0.665 nan 8.250 nan 0.000 0.437 229 I N 3.475 124.185 120.570 0.233 0.000 2.378 229 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 229 I C 0.042 176.318 176.117 0.264 0.000 0.992 229 I CA -1.344 60.065 61.300 0.182 0.000 1.154 229 I CB 1.707 39.822 38.000 0.192 0.000 1.315 229 I HN 0.218 nan 8.210 nan 0.000 0.448 230 V N 2.669 122.646 119.914 0.105 0.000 2.394 230 V HA 0.908 5.028 4.120 -0.000 0.000 0.282 230 V C 0.229 176.100 176.094 -0.370 0.000 1.031 230 V CA -0.322 61.962 62.300 -0.026 0.000 0.881 230 V CB 0.983 32.833 31.823 0.044 0.000 0.982 230 V HN 0.828 nan 8.190 nan 0.000 0.451 231 G N 1.933 110.205 108.800 -0.880 0.000 2.495 231 G HA2 0.559 4.519 3.960 -0.000 0.000 0.318 231 G HA3 0.559 4.519 3.960 -0.000 0.000 0.318 231 G C -1.096 172.984 174.900 -1.368 0.000 1.257 231 G CA -0.573 43.481 45.100 -1.745 0.000 0.962 231 G HN 1.143 nan 8.290 nan 0.000 0.483 232 C N 3.025 121.839 119.300 -0.810 0.000 2.654 232 C HA 0.859 5.319 4.460 -0.000 0.000 0.315 232 C C 0.226 175.073 174.990 -0.238 0.000 1.054 232 C CA 0.100 58.843 59.018 -0.458 0.000 1.419 232 C CB -0.637 26.916 27.740 -0.311 0.000 1.889 232 C HN 1.142 nan 8.230 nan 0.000 0.447 233 T N 1.285 115.790 114.554 -0.082 0.000 2.754 233 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 233 T C -0.798 173.906 174.700 0.007 0.000 1.205 233 T CA -0.511 61.610 62.100 0.035 0.000 1.009 233 T CB 0.860 69.890 68.868 0.270 0.000 1.368 233 T HN 0.607 nan 8.240 nan 0.000 0.509 234 H N 0.754 119.896 119.070 0.120 0.000 2.764 234 H HA 0.239 4.795 4.556 -0.000 0.000 0.341 234 H C -0.055 175.320 175.328 0.080 0.000 1.072 234 H CA -0.226 55.872 56.048 0.083 0.000 1.444 234 H CB 0.544 30.338 29.762 0.053 0.000 1.458 234 H HN 0.370 nan 8.280 nan 0.000 0.572 235 I N 4.581 125.248 120.570 0.161 0.000 2.257 235 I HA 0.014 4.184 4.170 -0.000 0.000 0.290 235 I C 1.162 177.293 176.117 0.024 0.000 1.137 235 I CA -0.117 61.221 61.300 0.064 0.000 1.255 235 I CB -0.860 37.170 38.000 0.051 0.000 1.485 235 I HN 0.480 nan 8.210 nan 0.000 0.534 236 T N 0.402 114.956 114.554 -0.000 0.000 2.905 236 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 236 T C 1.240 175.881 174.700 -0.098 0.000 1.031 236 T CA -0.167 61.911 62.100 -0.037 0.000 1.002 236 T CB 2.176 71.034 68.868 -0.016 0.000 1.200 236 T HN 0.303 nan 8.240 nan 0.000 0.560 237 A N 0.006 122.761 122.820 -0.107 0.000 1.969 237 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 237 A C 2.269 179.775 177.584 -0.131 0.000 1.169 237 A CA 1.497 53.453 52.037 -0.135 0.000 0.635 237 A CB -1.109 17.814 19.000 -0.128 0.000 0.810 237 A HN 0.808 nan 8.150 nan 0.000 0.445 238 Q N -0.635 119.105 119.800 -0.099 0.000 2.084 238 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 238 Q C 2.135 178.066 176.000 -0.115 0.000 0.978 238 Q CA 2.149 57.897 55.803 -0.092 0.000 0.844 238 Q CB -0.831 27.871 28.738 -0.060 0.000 0.898 238 Q HN 0.605 nan 8.270 nan 0.000 0.426 239 T N 0.561 115.047 114.554 -0.113 0.000 2.788 239 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 239 T C 1.843 176.344 174.700 -0.330 0.000 1.044 239 T CA 1.135 63.139 62.100 -0.160 0.000 1.139 239 T CB -0.449 68.365 68.868 -0.090 0.000 0.867 239 T HN 0.425 nan 8.240 nan 0.000 0.454 240 A N 1.153 123.777 122.820 -0.327 0.000 1.892 240 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 240 A C 2.563 179.928 177.584 -0.365 0.000 1.188 240 A CA 1.759 53.550 52.037 -0.409 0.000 0.631 240 A CB -1.126 17.688 19.000 -0.310 0.000 0.822 240 A HN 0.377 nan 8.150 nan 0.000 0.447 241 V N -0.309 119.456 119.914 -0.249 0.000 2.407 241 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 241 V C 2.474 178.451 176.094 -0.195 0.000 1.055 241 V CA 1.880 64.064 62.300 -0.194 0.000 1.049 241 V CB -0.887 30.853 31.823 -0.139 0.000 0.662 241 V HN 0.597 nan 8.190 nan 0.000 0.455 242 L N -0.299 120.800 121.223 -0.206 0.000 2.017 242 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 242 L C 2.310 179.036 176.870 -0.241 0.000 1.073 242 L CA 2.039 56.778 54.840 -0.170 0.000 0.745 242 L CB -0.530 41.458 42.059 -0.118 0.000 0.894 242 L HN 0.209 nan 8.230 nan 0.000 0.432 243 M N -0.848 118.471 119.600 -0.469 0.000 2.108 243 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 243 M C 2.068 178.134 176.300 -0.390 0.000 1.066 243 M CA 1.902 56.808 55.300 -0.657 0.000 1.107 243 M CB -0.434 31.428 32.600 -1.230 0.000 1.356 243 M HN 0.314 nan 8.290 nan 0.000 0.406 244 E N -0.666 119.320 120.200 -0.356 0.000 2.208 244 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 244 E C 1.897 178.484 176.600 -0.021 0.000 0.988 244 E CA 1.298 57.641 56.400 -0.095 0.000 0.828 244 E CB -0.070 29.561 29.700 -0.115 0.000 0.763 244 E HN 0.498 nan 8.360 nan 0.000 0.478 245 T N 1.734 116.247 114.554 -0.067 0.000 2.777 245 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 245 T C 2.000 176.704 174.700 0.007 0.000 1.040 245 T CA 0.788 62.869 62.100 -0.031 0.000 1.141 245 T CB -0.157 68.680 68.868 -0.051 0.000 0.868 245 T HN 0.093 nan 8.240 nan 0.000 0.444 246 L N 0.761 121.992 121.223 0.013 0.000 2.046 246 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 246 L C 3.052 179.972 176.870 0.083 0.000 1.077 246 L CA 1.430 56.305 54.840 0.058 0.000 0.747 246 L CB -1.147 40.971 42.059 0.098 0.000 0.896 246 L HN 0.346 nan 8.230 nan 0.000 0.432 247 G N -0.224 108.657 108.800 0.135 0.000 2.446 247 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 247 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 247 G C 1.786 176.726 174.900 0.066 0.000 1.168 247 G CA 0.839 46.019 45.100 0.134 0.000 0.771 247 G HN 0.464 nan 8.290 nan 0.000 0.551 248 A N 0.435 123.289 122.820 0.057 0.000 1.978 248 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 248 A C 2.294 179.894 177.584 0.026 0.000 1.170 248 A CA 1.178 53.233 52.037 0.031 0.000 0.636 248 A CB -0.325 18.686 19.000 0.019 0.000 0.810 248 A HN 0.377 nan 8.150 nan 0.000 0.448 249 L N -1.685 119.557 121.223 0.031 0.000 2.599 249 L HA 0.186 4.526 4.340 -0.000 0.000 0.230 249 L C 1.650 178.536 176.870 0.027 0.000 1.141 249 L CA 0.573 55.432 54.840 0.031 0.000 0.877 249 L CB -0.135 41.946 42.059 0.036 0.000 1.009 249 L HN 0.605 nan 8.230 nan 0.000 0.447 250 G N -0.414 108.400 108.800 0.024 0.000 2.184 250 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.206 250 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.206 250 G C 0.351 175.255 174.900 0.006 0.000 0.995 250 G CA -0.166 44.944 45.100 0.016 0.000 0.651 250 G HN 0.427 nan 8.290 nan 0.000 0.511 251 A N 0.042 122.868 122.820 0.011 0.000 2.407 251 A HA 0.651 4.971 4.320 -0.000 0.000 0.248 251 A C 0.482 178.117 177.584 0.084 0.000 1.082 251 A CA 0.335 52.381 52.037 0.015 0.000 0.785 251 A CB 0.307 19.328 19.000 0.036 0.000 1.020 251 A HN 0.490 nan 8.150 nan 0.000 0.489 252 Q N 0.266 120.152 119.800 0.143 0.000 2.278 252 Q HA 0.444 4.784 4.340 -0.000 0.000 0.257 252 Q C -1.239 174.987 176.000 0.376 0.000 0.928 252 Q CA -0.282 55.669 55.803 0.246 0.000 0.932 252 Q CB 1.475 30.460 28.738 0.411 0.000 1.221 252 Q HN 0.727 nan 8.270 nan 0.000 0.434 253 C N 2.707 122.182 119.300 0.293 0.000 2.455 253 C HA 0.594 5.054 4.460 -0.000 0.000 0.320 253 C C -0.126 175.050 174.990 0.309 0.000 1.226 253 C CA -0.836 58.438 59.018 0.426 0.000 1.569 253 C CB 1.047 29.141 27.740 0.591 0.000 2.200 253 C HN 0.815 nan 8.230 nan 0.000 0.491 254 R N 1.370 122.049 120.500 0.298 0.000 2.740 254 R HA 0.589 4.929 4.340 -0.000 0.000 0.282 254 R C -1.342 175.189 176.300 0.386 0.000 0.969 254 R CA -0.492 55.751 56.100 0.240 0.000 0.918 254 R CB 2.180 32.471 30.300 -0.015 0.000 1.175 254 R HN 0.708 nan 8.270 nan 0.000 0.464 255 W N 0.414 121.778 121.300 0.106 0.000 3.127 255 W HA 0.638 5.298 4.660 -0.000 0.000 0.330 255 W C -1.436 175.130 176.519 0.079 0.000 1.187 255 W CA -0.425 56.955 57.345 0.059 0.000 1.198 255 W CB 2.510 31.974 29.460 0.006 0.000 1.408 255 W HN 0.671 nan 8.180 nan 0.000 0.529 256 A N 1.582 124.428 122.820 0.043 0.000 2.515 256 A HA 0.826 5.146 4.320 -0.000 0.000 0.296 256 A C -1.035 176.521 177.584 -0.048 0.000 1.094 256 A CA -0.570 51.457 52.037 -0.018 0.000 0.718 256 A CB 1.137 19.998 19.000 -0.232 0.000 1.307 256 A HN 0.757 nan 8.150 nan 0.000 0.408 257 A N -0.368 122.408 122.820 -0.073 0.000 2.388 257 A HA 0.422 4.742 4.320 -0.000 0.000 0.257 257 A C 1.167 178.692 177.584 -0.099 0.000 1.095 257 A CA 0.187 52.190 52.037 -0.057 0.000 0.791 257 A CB -0.393 18.581 19.000 -0.044 0.000 1.029 257 A HN 2.077 nan 8.150 nan 0.000 0.489 258 C N 1.217 120.451 119.300 -0.110 0.000 2.626 258 C HA 0.327 4.787 4.460 -0.000 0.000 0.266 258 C C 0.506 175.490 174.990 -0.010 0.000 1.317 258 C CA -0.399 58.590 59.018 -0.049 0.000 1.716 258 C CB -1.630 25.987 27.740 -0.205 0.000 1.819 258 C HN 0.779 nan 8.230 nan 0.000 0.578 259 N N 0.810 119.476 118.700 -0.057 0.000 2.308 259 N HA 0.324 5.064 4.740 -0.000 0.000 0.283 259 N C 0.437 175.850 175.510 -0.162 0.000 1.105 259 N CA -0.397 52.568 53.050 -0.141 0.000 0.840 259 N CB 1.670 40.157 38.487 -0.001 0.000 1.633 259 N HN 0.387 nan 8.380 nan 0.000 0.476 260 I N -0.052 120.280 120.570 -0.397 0.000 2.928 260 I HA 0.018 4.188 4.170 -0.000 0.000 0.266 260 I C 0.297 176.118 176.117 -0.494 0.000 1.234 260 I CA 0.735 61.720 61.300 -0.525 0.000 1.483 260 I CB -0.189 37.361 38.000 -0.749 0.000 1.097 260 I HN 0.353 nan 8.210 nan 0.000 0.455 261 Y N 1.277 121.562 120.300 -0.025 0.000 2.498 261 Y HA 0.156 4.706 4.550 -0.000 0.000 0.259 261 Y C 2.797 178.723 175.900 0.043 0.000 1.086 261 Y CA 0.363 58.469 58.100 0.011 0.000 1.287 261 Y CB -0.264 38.202 38.460 0.010 0.000 1.146 261 Y HN 0.249 nan 8.280 nan 0.000 0.523 262 S N -1.383 114.436 115.700 0.200 0.000 2.562 262 S HA 0.026 4.496 4.470 -0.000 0.000 0.221 262 S C 0.803 175.491 174.600 0.147 0.000 0.975 262 S CA -0.064 58.254 58.200 0.196 0.000 0.918 262 S CB -0.811 62.594 63.200 0.341 0.000 0.772 262 S HN 0.119 nan 8.310 nan 0.000 0.531 263 T N 3.716 118.339 114.554 0.116 0.000 2.853 263 T HA 0.259 4.609 4.350 -0.000 0.000 0.298 263 T C -0.041 174.711 174.700 0.087 0.000 0.978 263 T CA -0.015 62.140 62.100 0.093 0.000 1.152 263 T CB 0.244 69.159 68.868 0.078 0.000 0.914 263 T HN 0.311 nan 8.240 nan 0.000 0.539 264 L N 5.026 126.280 121.223 0.052 0.000 2.312 264 L HA 0.197 4.537 4.340 -0.000 0.000 0.287 264 L C 1.490 178.371 176.870 0.019 0.000 1.091 264 L CA -0.720 54.134 54.840 0.024 0.000 0.846 264 L CB 0.188 42.228 42.059 -0.031 0.000 1.219 264 L HN 0.599 nan 8.230 nan 0.000 0.439 265 N N 2.435 121.175 118.700 0.067 0.000 2.094 265 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 265 N C 1.748 177.273 175.510 0.025 0.000 1.023 265 N CA 1.525 54.625 53.050 0.083 0.000 0.857 265 N CB 0.078 38.638 38.487 0.123 0.000 1.013 265 N HN 0.646 nan 8.380 nan 0.000 0.426 266 E N 1.156 121.353 120.200 -0.006 0.000 2.077 266 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 266 E C 1.958 178.464 176.600 -0.157 0.000 0.989 266 E CA 1.039 57.392 56.400 -0.078 0.000 0.800 266 E CB -0.707 28.867 29.700 -0.210 0.000 0.746 266 E HN 0.129 nan 8.360 nan 0.000 0.452 267 V N 2.188 121.998 119.914 -0.173 0.000 2.358 267 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 267 V C 2.813 178.815 176.094 -0.152 0.000 1.047 267 V CA 1.853 64.045 62.300 -0.180 0.000 1.035 267 V CB -0.965 30.755 31.823 -0.172 0.000 0.658 267 V HN 0.448 nan 8.190 nan 0.000 0.452 268 A N 0.160 122.920 122.820 -0.099 0.000 1.908 268 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 268 A C 2.430 179.936 177.584 -0.131 0.000 1.181 268 A CA 2.231 54.217 52.037 -0.085 0.000 0.627 268 A CB -0.788 18.217 19.000 0.008 0.000 0.818 268 A HN 0.573 nan 8.150 nan 0.000 0.445 269 A N -0.149 122.602 122.820 -0.116 0.000 1.877 269 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 269 A C 2.533 180.000 177.584 -0.196 0.000 1.186 269 A CA 2.159 54.097 52.037 -0.166 0.000 0.620 269 A CB -1.102 17.845 19.000 -0.088 0.000 0.822 269 A HN 1.113 nan 8.150 nan 0.000 0.443 270 A N -0.389 122.339 122.820 -0.154 0.000 1.908 270 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 270 A C 2.188 179.687 177.584 -0.141 0.000 1.181 270 A CA 1.599 53.551 52.037 -0.141 0.000 0.627 270 A CB -0.608 18.308 19.000 -0.139 0.000 0.818 270 A HN 0.475 nan 8.150 nan 0.000 0.445 271 L N -0.898 120.225 121.223 -0.166 0.000 2.056 271 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 271 L C 3.120 179.948 176.870 -0.069 0.000 1.078 271 L CA 1.039 55.804 54.840 -0.126 0.000 0.749 271 L CB -0.529 41.377 42.059 -0.255 0.000 0.901 271 L HN 0.427 nan 8.230 nan 0.000 0.433 272 A N 0.024 122.696 122.820 -0.247 0.000 1.883 272 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 272 A C 2.196 179.530 177.584 -0.417 0.000 1.186 272 A CA 2.064 53.802 52.037 -0.499 0.000 0.624 272 A CB -0.570 17.785 19.000 -1.075 0.000 0.822 272 A HN 0.419 nan 8.150 nan 0.000 0.444 273 E N 0.650 120.658 120.200 -0.320 0.000 2.118 273 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 273 E C 1.847 178.388 176.600 -0.099 0.000 0.992 273 E CA 1.740 58.028 56.400 -0.187 0.000 0.804 273 E CB -0.475 29.143 29.700 -0.136 0.000 0.741 273 E HN 0.450 nan 8.360 nan 0.000 0.458 274 S N -1.000 114.668 115.700 -0.054 0.000 2.603 274 S HA 0.193 4.663 4.470 -0.000 0.000 0.229 274 S C 1.245 175.811 174.600 -0.057 0.000 0.972 274 S CA 0.674 58.873 58.200 -0.001 0.000 0.935 274 S CB -0.029 63.238 63.200 0.112 0.000 0.769 274 S HN 0.606 nan 8.310 nan 0.000 0.536 275 G N 0.724 109.473 108.800 -0.085 0.000 2.157 275 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.239 275 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.239 275 G C -0.087 174.657 174.900 -0.260 0.000 0.982 275 G CA -0.610 44.395 45.100 -0.159 0.000 0.650 275 G HN 0.440 nan 8.290 nan 0.000 0.527 276 F N 1.516 121.395 119.950 -0.118 0.000 2.445 276 F HA 0.457 4.984 4.527 -0.000 0.000 0.359 276 F C -1.698 174.034 175.800 -0.114 0.000 1.101 276 F CA -2.210 55.723 58.000 -0.111 0.000 1.177 276 F CB 1.371 40.285 39.000 -0.143 0.000 1.110 276 F HN -0.159 nan 8.300 nan 0.000 0.522 277 P HA 0.062 nan 4.420 nan 0.000 0.266 277 P C -0.804 176.428 177.300 -0.112 0.000 1.419 277 P CA 0.177 63.246 63.100 -0.052 0.000 1.112 277 P CB 0.165 31.890 31.700 0.042 0.000 1.438 278 V N 4.724 124.484 119.914 -0.256 0.000 2.435 278 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 278 V C -0.092 175.737 176.094 -0.441 0.000 1.030 278 V CA -0.341 61.870 62.300 -0.149 0.000 0.881 278 V CB 0.898 32.698 31.823 -0.038 0.000 0.983 278 V HN 0.254 nan 8.190 nan 0.000 0.445 279 F N 3.508 123.561 119.950 0.171 0.000 2.443 279 F HA 0.795 5.322 4.527 -0.000 0.000 0.369 279 F C 0.324 176.217 175.800 0.155 0.000 1.090 279 F CA -0.324 57.802 58.000 0.210 0.000 1.129 279 F CB 1.465 40.499 39.000 0.057 0.000 1.367 279 F HN 0.594 nan 8.300 nan 0.000 0.465 280 A N 3.069 126.100 122.820 0.353 0.000 2.555 280 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 280 A C -1.931 175.871 177.584 0.365 0.000 1.060 280 A CA -0.792 51.338 52.037 0.154 0.000 0.710 280 A CB 0.715 19.774 19.000 0.100 0.000 1.282 280 A HN 0.777 nan 8.150 nan 0.000 0.399 281 W N 1.301 122.663 121.300 0.104 0.000 3.074 281 W HA 0.732 5.392 4.660 -0.000 0.000 0.332 281 W C -0.755 175.811 176.519 0.077 0.000 1.253 281 W CA -0.896 56.500 57.345 0.085 0.000 1.180 281 W CB 0.989 30.502 29.460 0.088 0.000 1.445 281 W HN 0.728 nan 8.180 nan 0.000 0.573 282 K N 1.393 121.963 120.400 0.284 0.000 2.368 282 K HA 0.435 4.755 4.320 -0.000 0.000 0.282 282 K C 0.861 177.607 176.600 0.243 0.000 1.035 282 K CA 0.851 57.252 56.287 0.190 0.000 0.973 282 K CB 0.332 32.951 32.500 0.198 0.000 0.957 282 K HN 1.392 nan 8.250 nan 0.000 0.474 283 G N 2.966 111.849 108.800 0.138 0.000 2.212 283 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.255 283 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.255 283 G C -0.379 174.577 174.900 0.094 0.000 1.062 283 G CA 0.028 45.230 45.100 0.170 0.000 0.815 283 G HN 0.730 nan 8.290 nan 0.000 0.497 284 E N 0.725 120.799 120.200 -0.211 0.000 2.415 284 E HA 0.405 4.755 4.350 -0.000 0.000 0.262 284 E C 1.318 177.845 176.600 -0.123 0.000 1.038 284 E CA 0.494 56.719 56.400 -0.292 0.000 0.921 284 E CB 0.558 29.899 29.700 -0.599 0.000 0.950 284 E HN 0.610 nan 8.360 nan 0.000 0.438 285 S N 1.564 117.268 115.700 0.007 0.000 2.645 285 S HA 0.046 4.516 4.470 -0.000 0.000 0.266 285 S C 1.065 175.658 174.600 -0.013 0.000 1.258 285 S CA -0.687 57.519 58.200 0.009 0.000 0.990 285 S CB 1.390 64.635 63.200 0.074 0.000 0.967 285 S HN 0.604 nan 8.310 nan 0.000 0.556 286 E N 0.716 120.925 120.200 0.015 0.000 2.085 286 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 286 E C 1.221 177.972 176.600 0.251 0.000 0.994 286 E CA 1.962 58.411 56.400 0.082 0.000 0.801 286 E CB -0.397 29.373 29.700 0.118 0.000 0.743 286 E HN 0.706 nan 8.360 nan 0.000 0.453 287 D N 0.243 120.772 120.400 0.214 0.000 2.117 287 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 287 D C 1.412 177.854 176.300 0.236 0.000 0.982 287 D CA 1.121 55.274 54.000 0.254 0.000 0.828 287 D CB -0.390 40.508 40.800 0.164 0.000 0.967 287 D HN 0.231 nan 8.370 nan 0.000 0.464 288 D N 0.157 120.651 120.400 0.157 0.000 2.133 288 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 288 D C 1.865 178.205 176.300 0.067 0.000 0.997 288 D CA 0.506 54.594 54.000 0.147 0.000 0.840 288 D CB -0.548 40.306 40.800 0.090 0.000 0.947 288 D HN 0.198 nan 8.370 nan 0.000 0.452 289 F N 0.019 119.835 119.950 -0.225 0.000 2.069 289 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 289 F C 2.004 177.501 175.800 -0.505 0.000 1.113 289 F CA 1.624 59.348 58.000 -0.459 0.000 1.214 289 F CB -0.545 38.073 39.000 -0.636 0.000 0.978 289 F HN -0.017 nan 8.300 nan 0.000 0.474 290 W N -1.418 119.793 121.300 -0.148 0.000 2.467 290 W HA -0.086 4.574 4.660 -0.000 0.000 0.275 290 W C 2.188 178.342 176.519 -0.607 0.000 1.239 290 W CA 0.759 57.779 57.345 -0.542 0.000 1.266 290 W CB -1.025 28.191 29.460 -0.407 0.000 1.112 290 W HN 0.274 nan 8.180 nan 0.000 0.576 291 W N 0.101 121.281 121.300 -0.200 0.000 2.379 291 W HA -0.208 4.452 4.660 -0.000 0.000 0.307 291 W C 2.233 178.615 176.519 -0.228 0.000 1.200 291 W CA 1.931 59.195 57.345 -0.134 0.000 1.297 291 W CB -0.928 28.542 29.460 0.017 0.000 1.140 291 W HN -0.253 nan 8.180 nan 0.000 0.507 292 C N 0.637 119.934 119.300 -0.006 0.000 2.385 292 C HA -0.273 4.187 4.460 -0.000 0.000 0.275 292 C C 2.722 177.419 174.990 -0.489 0.000 1.207 292 C CA 1.592 60.477 59.018 -0.222 0.000 1.760 292 C CB -1.516 26.157 27.740 -0.111 0.000 2.051 292 C HN 0.411 nan 8.230 nan 0.000 0.467 293 I N 0.658 120.863 120.570 -0.608 0.000 2.163 293 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 293 I C 2.259 178.080 176.117 -0.493 0.000 1.085 293 I CA 2.298 63.239 61.300 -0.599 0.000 1.347 293 I CB -0.556 36.990 38.000 -0.756 0.000 1.044 293 I HN 0.369 nan 8.210 nan 0.000 0.408 294 D N 0.383 120.444 120.400 -0.566 0.000 2.123 294 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 294 D C 2.312 178.392 176.300 -0.367 0.000 0.992 294 D CA 1.176 55.081 54.000 -0.158 0.000 0.833 294 D CB 0.130 40.984 40.800 0.090 0.000 0.954 294 D HN 0.008 nan 8.370 nan 0.000 0.455 295 R N 0.040 120.070 120.500 -0.783 0.000 2.120 295 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 295 R C 2.486 178.189 176.300 -0.995 0.000 1.123 295 R CA 0.718 56.140 56.100 -1.129 0.000 0.975 295 R CB -1.573 27.534 30.300 -1.987 0.000 0.866 295 R HN 0.397 nan 8.270 nan 0.000 0.446 296 C N 0.538 119.424 119.300 -0.690 0.000 2.446 296 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 296 C C 2.619 177.524 174.990 -0.141 0.000 1.275 296 C CA 1.145 60.006 59.018 -0.261 0.000 1.727 296 C CB -0.776 26.886 27.740 -0.129 0.000 2.010 296 C HN 0.398 nan 8.230 nan 0.000 0.486 297 V N -0.328 119.509 119.914 -0.127 0.000 3.471 297 V HA 0.275 4.395 4.120 -0.000 0.000 0.258 297 V C 0.480 176.506 176.094 -0.113 0.000 1.192 297 V CA 1.138 63.423 62.300 -0.025 0.000 1.116 297 V CB -0.781 31.061 31.823 0.032 0.000 0.792 297 V HN 0.580 nan 8.190 nan 0.000 0.459 298 N N 0.546 119.124 118.700 -0.204 0.000 2.564 298 N HA 0.524 5.264 4.740 -0.000 0.000 0.248 298 N C -1.343 174.080 175.510 -0.145 0.000 0.986 298 N CA -0.236 52.658 53.050 -0.260 0.000 0.921 298 N CB 1.579 39.895 38.487 -0.285 0.000 1.136 298 N HN 0.228 nan 8.380 nan 0.000 0.509 299 V N 2.106 121.987 119.914 -0.055 0.000 2.888 299 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 299 V C -0.658 175.462 176.094 0.042 0.000 1.114 299 V CA -0.929 61.357 62.300 -0.025 0.000 0.940 299 V CB 1.941 33.731 31.823 -0.055 0.000 1.021 299 V HN 0.686 nan 8.190 nan 0.000 0.426 300 E N 3.981 124.200 120.200 0.031 0.000 2.366 300 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 300 E C 0.874 177.525 176.600 0.086 0.000 1.015 300 E CA 0.902 57.331 56.400 0.048 0.000 0.906 300 E CB 0.671 30.390 29.700 0.032 0.000 0.979 300 E HN 1.514 nan 8.360 nan 0.000 0.443 301 G N 4.347 113.202 108.800 0.092 0.000 2.176 301 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 301 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 301 G C -0.741 174.282 174.900 0.205 0.000 1.024 301 G CA 0.372 45.537 45.100 0.109 0.000 0.755 301 G HN 0.623 nan 8.290 nan 0.000 0.507 302 W N 0.407 121.692 121.300 -0.025 0.000 3.423 302 W HA 0.586 5.246 4.660 -0.000 0.000 0.330 302 W C -0.577 175.918 176.519 -0.040 0.000 1.102 302 W CA -0.741 56.590 57.345 -0.024 0.000 1.261 302 W CB 1.003 30.453 29.460 -0.017 0.000 1.283 302 W HN 0.132 nan 8.180 nan 0.000 0.447 303 Q N 6.679 126.309 119.800 -0.282 0.000 2.309 303 Q HA 0.446 4.786 4.340 -0.000 0.000 0.264 303 Q C -2.252 173.310 176.000 -0.729 0.000 1.008 303 Q CA -1.861 53.757 55.803 -0.308 0.000 0.853 303 Q CB 2.640 31.259 28.738 -0.199 0.000 1.314 303 Q HN 0.204 nan 8.270 nan 0.000 0.448 304 P HA 0.096 nan 4.420 nan 0.000 0.277 304 P C -0.455 176.682 177.300 -0.272 0.000 1.240 304 P CA -0.243 62.586 63.100 -0.452 0.000 0.798 304 P CB 0.700 32.353 31.700 -0.079 0.000 0.979 305 N N 0.566 119.132 118.700 -0.222 0.000 2.170 305 N HA 0.164 4.904 4.740 -0.000 0.000 0.222 305 N C -0.128 175.352 175.510 -0.050 0.000 1.218 305 N CA 0.047 53.031 53.050 -0.111 0.000 0.889 305 N CB 0.231 38.682 38.487 -0.060 0.000 1.083 305 N HN 0.176 nan 8.380 nan 0.000 0.520 306 M N 0.759 120.325 119.600 -0.057 0.000 2.421 306 M HA 0.451 4.931 4.480 -0.000 0.000 0.287 306 M C -1.473 174.810 176.300 -0.029 0.000 1.183 306 M CA -0.486 54.797 55.300 -0.028 0.000 0.916 306 M CB 2.358 34.949 32.600 -0.016 0.000 1.701 306 M HN -0.079 nan 8.290 nan 0.000 0.470 307 I N 2.918 123.466 120.570 -0.035 0.000 2.509 307 I HA 0.546 4.716 4.170 -0.000 0.000 0.293 307 I C -1.099 174.982 176.117 -0.060 0.000 1.020 307 I CA -0.940 60.331 61.300 -0.047 0.000 1.088 307 I CB 2.378 40.370 38.000 -0.014 0.000 1.267 307 I HN 0.505 nan 8.210 nan 0.000 0.430 308 L N 6.350 127.497 121.223 -0.126 0.000 2.349 308 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 308 L C -1.407 175.363 176.870 -0.167 0.000 0.996 308 L CA 0.162 54.936 54.840 -0.111 0.000 0.825 308 L CB 1.350 43.366 42.059 -0.072 0.000 1.243 308 L HN 0.450 nan 8.230 nan 0.000 0.412 309 D N 2.414 122.767 120.400 -0.078 0.000 2.879 309 D HA 0.343 4.983 4.640 -0.000 0.000 0.236 309 D C -1.743 174.545 176.300 -0.020 0.000 1.171 309 D CA -0.130 53.829 54.000 -0.068 0.000 0.868 309 D CB 2.276 43.065 40.800 -0.017 0.000 1.598 309 D HN 0.530 nan 8.370 nan 0.000 0.497 310 D N 1.771 122.154 120.400 -0.028 0.000 2.432 310 D HA 0.540 5.180 4.640 -0.000 0.000 0.265 310 D C 0.729 177.030 176.300 0.002 0.000 1.160 310 D CA -0.057 53.944 54.000 0.003 0.000 0.911 310 D CB 0.091 40.895 40.800 0.008 0.000 1.052 310 D HN 0.563 nan 8.370 nan 0.000 0.508 311 G N 1.283 110.103 108.800 0.035 0.000 2.813 311 G HA2 0.020 3.980 3.960 -0.000 0.000 0.194 311 G HA3 0.020 3.980 3.960 -0.000 0.000 0.194 311 G C 1.075 176.027 174.900 0.087 0.000 1.010 311 G CA 0.258 45.389 45.100 0.053 0.000 0.771 311 G HN 1.265 nan 8.290 nan 0.000 0.485 312 G N 0.113 108.969 108.800 0.094 0.000 2.179 312 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 312 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 312 G C 0.777 175.813 174.900 0.227 0.000 0.977 312 G CA 1.333 46.515 45.100 0.136 0.000 0.641 312 G HN 0.583 nan 8.290 nan 0.000 0.533 313 D N -0.232 120.311 120.400 0.239 0.000 2.162 313 D HA 0.017 4.657 4.640 -0.000 0.000 0.203 313 D C 2.483 179.042 176.300 0.432 0.000 0.967 313 D CA 0.779 55.024 54.000 0.409 0.000 0.840 313 D CB -0.100 40.883 40.800 0.304 0.000 0.972 313 D HN 0.354 nan 8.370 nan 0.000 0.482 314 L N 1.513 122.847 121.223 0.185 0.000 2.017 314 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 314 L C 1.884 178.929 176.870 0.292 0.000 1.073 314 L CA 1.829 56.764 54.840 0.159 0.000 0.745 314 L CB -1.414 40.632 42.059 -0.022 0.000 0.894 314 L HN -0.042 nan 8.230 nan 0.000 0.432 315 T N -0.676 114.030 114.554 0.253 0.000 2.699 315 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 315 T C 1.776 176.679 174.700 0.338 0.000 1.036 315 T CA 1.933 64.213 62.100 0.300 0.000 1.147 315 T CB -0.511 68.500 68.868 0.238 0.000 0.862 315 T HN 0.629 nan 8.240 nan 0.000 0.446 316 H N -0.132 119.103 119.070 0.274 0.000 2.321 316 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 316 H C 2.200 177.721 175.328 0.321 0.000 1.087 316 H CA 1.921 58.126 56.048 0.262 0.000 1.319 316 H CB -0.499 29.445 29.762 0.302 0.000 1.379 316 H HN 0.484 nan 8.280 nan 0.000 0.501 317 W N 1.056 122.451 121.300 0.158 0.000 2.335 317 W HA -0.229 4.431 4.660 -0.000 0.000 0.311 317 W C 1.968 178.523 176.519 0.060 0.000 1.213 317 W CA 1.957 59.353 57.345 0.085 0.000 1.274 317 W CB -0.359 29.285 29.460 0.306 0.000 1.148 317 W HN 0.322 nan 8.180 nan 0.000 0.498 318 I N -0.536 120.235 120.570 0.336 0.000 2.202 318 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 318 I C 2.419 178.603 176.117 0.112 0.000 1.091 318 I CA 1.678 63.173 61.300 0.325 0.000 1.368 318 I CB -1.063 37.193 38.000 0.426 0.000 1.058 318 I HN -0.059 nan 8.210 nan 0.000 0.410 319 Y N 1.895 122.075 120.300 -0.200 0.000 2.165 319 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 319 Y C 2.575 178.189 175.900 -0.478 0.000 1.155 319 Y CA 1.935 59.642 58.100 -0.655 0.000 1.164 319 Y CB -0.151 37.791 38.460 -0.864 0.000 0.978 319 Y HN -0.008 nan 8.280 nan 0.000 0.513 320 K N -0.289 119.799 120.400 -0.519 0.000 2.021 320 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 320 K C 1.863 178.075 176.600 -0.647 0.000 1.047 320 K CA 1.152 57.064 56.287 -0.625 0.000 0.943 320 K CB 0.075 32.165 32.500 -0.685 0.000 0.725 320 K HN 0.085 nan 8.250 nan 0.000 0.439 321 K N -0.321 119.618 120.400 -0.768 0.000 2.262 321 K HA -0.005 4.315 4.320 -0.000 0.000 0.200 321 K C 0.188 176.164 176.600 -1.040 0.000 1.049 321 K CA 0.864 56.530 56.287 -1.036 0.000 0.979 321 K CB 0.352 31.923 32.500 -1.549 0.000 0.773 321 K HN 0.220 nan 8.250 nan 0.000 0.474 322 Y N 1.008 121.152 120.300 -0.260 0.000 2.470 322 Y HA 0.212 4.762 4.550 -0.000 0.000 0.352 322 Y C -1.797 174.057 175.900 -0.077 0.000 0.967 322 Y CA -1.909 56.116 58.100 -0.125 0.000 1.121 322 Y CB 1.117 39.550 38.460 -0.045 0.000 1.149 322 Y HN -0.031 nan 8.280 nan 0.000 0.641 323 P HA -0.130 nan 4.420 nan 0.000 0.220 323 P C 0.721 178.057 177.300 0.061 0.000 1.148 323 P CA 1.441 64.490 63.100 -0.085 0.000 0.803 323 P CB 0.581 32.138 31.700 -0.238 0.000 0.782 324 N N -0.177 118.552 118.700 0.048 0.000 2.171 324 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 324 N C 1.884 177.442 175.510 0.079 0.000 1.021 324 N CA 0.921 54.005 53.050 0.056 0.000 0.854 324 N CB -0.872 37.634 38.487 0.032 0.000 0.994 324 N HN 0.185 nan 8.380 nan 0.000 0.426 325 M N -0.038 119.625 119.600 0.106 0.000 2.106 325 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 325 M C 2.007 178.371 176.300 0.106 0.000 1.068 325 M CA 1.477 56.828 55.300 0.085 0.000 1.100 325 M CB -0.244 32.412 32.600 0.095 0.000 1.351 325 M HN 0.033 nan 8.290 nan 0.000 0.404 326 F N 1.256 121.231 119.950 0.042 0.000 2.095 326 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 326 F C 2.057 177.886 175.800 0.049 0.000 1.104 326 F CA 1.972 60.009 58.000 0.061 0.000 1.232 326 F CB -0.179 38.873 39.000 0.087 0.000 0.987 326 F HN 0.102 nan 8.300 nan 0.000 0.475 327 K N -0.127 120.348 120.400 0.125 0.000 2.280 327 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 327 K C 1.479 178.048 176.600 -0.051 0.000 1.047 327 K CA 1.317 57.627 56.287 0.038 0.000 0.942 327 K CB -0.164 32.385 32.500 0.082 0.000 0.739 327 K HN 0.290 nan 8.250 nan 0.000 0.457 328 K N 0.397 120.762 120.400 -0.059 0.000 2.387 328 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 328 K C -0.053 176.485 176.600 -0.103 0.000 1.022 328 K CA -0.159 56.087 56.287 -0.068 0.000 1.128 328 K CB 0.488 32.959 32.500 -0.049 0.000 0.853 328 K HN -0.040 nan 8.250 nan 0.000 0.523 329 I N 1.700 122.167 120.570 -0.172 0.000 2.556 329 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 329 I C 1.313 177.343 176.117 -0.147 0.000 1.114 329 I CA 0.361 61.550 61.300 -0.186 0.000 1.418 329 I CB 1.245 39.059 38.000 -0.309 0.000 1.394 329 I HN -0.052 nan 8.210 nan 0.000 0.552 330 K N 4.291 124.646 120.400 -0.075 0.000 2.243 330 K HA 0.181 4.501 4.320 -0.000 0.000 0.201 330 K C 0.474 177.046 176.600 -0.047 0.000 1.051 330 K CA 0.437 56.700 56.287 -0.040 0.000 0.970 330 K CB 0.259 32.773 32.500 0.025 0.000 0.755 330 K HN 0.867 nan 8.250 nan 0.000 0.465 331 G N -0.393 108.372 108.800 -0.058 0.000 2.702 331 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 331 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 331 G C -1.608 173.250 174.900 -0.070 0.000 1.463 331 G CA -0.777 44.281 45.100 -0.070 0.000 0.890 331 G HN 0.020 nan 8.290 nan 0.000 0.534 332 I N 1.070 121.598 120.570 -0.070 0.000 2.465 332 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 332 I C -0.396 175.698 176.117 -0.039 0.000 1.014 332 I CA -1.176 60.097 61.300 -0.045 0.000 1.093 332 I CB 2.340 40.326 38.000 -0.023 0.000 1.267 332 I HN 0.168 nan 8.210 nan 0.000 0.431 333 V N 4.969 124.868 119.914 -0.025 0.000 2.384 333 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 333 V C -0.373 175.720 176.094 -0.002 0.000 1.020 333 V CA -0.527 61.764 62.300 -0.015 0.000 0.850 333 V CB 1.613 33.434 31.823 -0.003 0.000 0.987 333 V HN 0.690 nan 8.190 nan 0.000 0.436 334 E N 3.066 123.270 120.200 0.006 0.000 2.210 334 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 334 E C 0.224 176.844 176.600 0.034 0.000 0.883 334 E CA -0.456 55.955 56.400 0.018 0.000 0.761 334 E CB 2.115 31.824 29.700 0.016 0.000 1.156 334 E HN 0.614 nan 8.360 nan 0.000 0.412 335 E N 2.496 122.721 120.200 0.042 0.000 2.307 335 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 335 E C -0.146 176.494 176.600 0.066 0.000 0.975 335 E CA 0.466 56.900 56.400 0.056 0.000 0.878 335 E CB 0.255 29.992 29.700 0.062 0.000 0.845 335 E HN 0.377 nan 8.360 nan 0.000 0.488 336 S N -0.906 114.834 115.700 0.067 0.000 2.617 336 S HA 0.283 4.753 4.470 -0.000 0.000 0.283 336 S C 1.247 175.899 174.600 0.087 0.000 1.189 336 S CA -0.458 57.788 58.200 0.076 0.000 1.036 336 S CB 1.750 64.994 63.200 0.073 0.000 1.014 336 S HN -0.069 nan 8.310 nan 0.000 0.522 337 V N 2.401 122.367 119.914 0.087 0.000 2.287 337 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 337 V C 2.720 178.887 176.094 0.122 0.000 1.053 337 V CA 2.585 64.944 62.300 0.098 0.000 1.027 337 V CB -1.443 30.423 31.823 0.072 0.000 0.646 337 V HN 1.035 nan 8.190 nan 0.000 0.447 338 T N 0.105 114.719 114.554 0.100 0.000 2.812 338 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 338 T C 1.915 176.705 174.700 0.148 0.000 1.042 338 T CA 1.363 63.534 62.100 0.119 0.000 1.140 338 T CB -0.596 68.319 68.868 0.079 0.000 0.870 338 T HN 0.618 nan 8.240 nan 0.000 0.445 339 G N 1.004 109.871 108.800 0.111 0.000 2.440 339 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 339 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 339 G C 1.672 176.623 174.900 0.085 0.000 1.154 339 G CA 0.839 45.996 45.100 0.094 0.000 0.767 339 G HN 0.432 nan 8.290 nan 0.000 0.552 340 V N 0.237 120.214 119.914 0.104 0.000 2.453 340 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 340 V C 2.371 178.577 176.094 0.186 0.000 1.048 340 V CA 2.150 64.504 62.300 0.090 0.000 1.049 340 V CB -0.534 31.372 31.823 0.139 0.000 0.672 340 V HN 0.600 nan 8.190 nan 0.000 0.457 341 H N 0.748 119.913 119.070 0.157 0.000 2.352 341 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 341 H C 2.458 177.864 175.328 0.130 0.000 1.097 341 H CA 2.018 58.172 56.048 0.177 0.000 1.311 341 H CB -0.011 29.815 29.762 0.106 0.000 1.377 341 H HN 0.271 nan 8.280 nan 0.000 0.504 342 R N -0.325 120.228 120.500 0.088 0.000 2.092 342 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 342 R C 2.488 178.747 176.300 -0.068 0.000 1.119 342 R CA 1.334 57.432 56.100 -0.003 0.000 0.970 342 R CB -0.210 30.119 30.300 0.047 0.000 0.864 342 R HN 0.355 nan 8.270 nan 0.000 0.440 343 L N -0.696 120.482 121.223 -0.074 0.000 2.093 343 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 343 L C 2.094 178.850 176.870 -0.190 0.000 1.085 343 L CA 1.263 56.012 54.840 -0.151 0.000 0.755 343 L CB -0.431 41.499 42.059 -0.215 0.000 0.904 343 L HN 0.137 nan 8.230 nan 0.000 0.435 344 Y N 0.337 120.581 120.300 -0.094 0.000 2.181 344 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 344 Y C 2.791 178.602 175.900 -0.148 0.000 1.146 344 Y CA 1.133 59.164 58.100 -0.114 0.000 1.164 344 Y CB -0.535 37.853 38.460 -0.120 0.000 0.982 344 Y HN 0.203 nan 8.280 nan 0.000 0.515 345 Q N -0.205 119.554 119.800 -0.068 0.000 2.077 345 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 345 Q C 2.314 178.273 176.000 -0.067 0.000 0.989 345 Q CA 1.866 57.609 55.803 -0.100 0.000 0.853 345 Q CB -0.529 28.127 28.738 -0.137 0.000 0.907 345 Q HN 0.491 nan 8.270 nan 0.000 0.418 346 L N -0.063 121.100 121.223 -0.099 0.000 2.046 346 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 346 L C 2.671 179.513 176.870 -0.047 0.000 1.077 346 L CA 0.937 55.706 54.840 -0.119 0.000 0.747 346 L CB -0.435 41.497 42.059 -0.211 0.000 0.896 346 L HN 0.226 nan 8.230 nan 0.000 0.432 347 S N 0.553 116.237 115.700 -0.028 0.000 2.348 347 S HA -0.221 4.249 4.470 -0.000 0.000 0.221 347 S C 1.950 176.566 174.600 0.027 0.000 1.033 347 S CA 1.840 60.045 58.200 0.009 0.000 1.010 347 S CB -0.072 63.140 63.200 0.021 0.000 0.891 347 S HN 0.508 nan 8.310 nan 0.000 0.442 348 K N 0.975 121.395 120.400 0.033 0.000 2.211 348 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 348 K C 1.802 178.410 176.600 0.013 0.000 1.047 348 K CA 1.406 57.706 56.287 0.022 0.000 0.935 348 K CB -0.470 32.038 32.500 0.012 0.000 0.728 348 K HN 0.311 nan 8.250 nan 0.000 0.452 349 A N 1.051 123.875 122.820 0.007 0.000 2.235 349 A HA 0.260 4.580 4.320 -0.000 0.000 0.208 349 A C 1.703 179.301 177.584 0.024 0.000 1.172 349 A CA 0.492 52.536 52.037 0.012 0.000 0.786 349 A CB -0.769 18.234 19.000 0.006 0.000 0.804 349 A HN 0.598 nan 8.150 nan 0.000 0.479 350 G N -0.588 108.228 108.800 0.027 0.000 2.168 350 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 350 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 350 G C 0.820 175.755 174.900 0.058 0.000 0.997 350 G CA 0.792 45.915 45.100 0.039 0.000 0.708 350 G HN 0.384 nan 8.290 nan 0.000 0.520 351 K N -0.945 119.491 120.400 0.060 0.000 2.374 351 K HA 0.264 4.584 4.320 -0.000 0.000 0.196 351 K C 0.950 177.634 176.600 0.140 0.000 1.023 351 K CA -0.295 56.058 56.287 0.110 0.000 1.103 351 K CB 0.317 32.888 32.500 0.119 0.000 0.848 351 K HN 0.447 nan 8.250 nan 0.000 0.528 352 L N 2.426 123.705 121.223 0.093 0.000 2.385 352 L HA 0.045 4.385 4.340 -0.000 0.000 0.285 352 L C 0.640 177.609 176.870 0.166 0.000 1.125 352 L CA -0.156 54.766 54.840 0.138 0.000 0.890 352 L CB -0.145 41.943 42.059 0.048 0.000 1.251 352 L HN 0.191 nan 8.230 nan 0.000 0.445 353 C N 3.644 123.100 119.300 0.261 0.000 2.589 353 C HA 0.649 5.109 4.460 -0.000 0.000 0.307 353 C C 0.356 175.388 174.990 0.069 0.000 1.328 353 C CA -0.091 59.026 59.018 0.166 0.000 1.742 353 C CB -1.676 26.183 27.740 0.199 0.000 2.037 353 C HN 0.647 nan 8.230 nan 0.000 0.592 354 V N -4.545 115.389 119.914 0.034 0.000 3.048 354 V HA 0.746 4.866 4.120 -0.000 0.000 0.303 354 V C -3.313 172.781 176.094 0.000 0.000 1.214 354 V CA -2.180 60.089 62.300 -0.050 0.000 0.984 354 V CB 1.631 33.304 31.823 -0.249 0.000 1.054 354 V HN -0.078 nan 8.190 nan 0.000 0.430 355 P HA 0.551 nan 4.420 nan 0.000 0.271 355 P C -0.537 176.769 177.300 0.010 0.000 1.220 355 P CA 0.396 63.547 63.100 0.084 0.000 0.768 355 P CB 0.997 32.735 31.700 0.065 0.000 0.848 356 A N 3.859 126.706 122.820 0.046 0.000 2.374 356 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 356 A C -0.790 176.797 177.584 0.005 0.000 1.094 356 A CA -0.816 51.212 52.037 -0.015 0.000 0.765 356 A CB 1.108 20.077 19.000 -0.052 0.000 1.268 356 A HN 0.559 nan 8.150 nan 0.000 0.438 357 M N 2.485 122.063 119.600 -0.037 0.000 2.190 357 M HA 0.300 4.780 4.480 -0.000 0.000 0.312 357 M C -0.658 175.641 176.300 -0.002 0.000 0.990 357 M CA -0.587 54.703 55.300 -0.017 0.000 0.927 357 M CB 1.193 33.747 32.600 -0.076 0.000 1.571 357 M HN 0.780 nan 8.290 nan 0.000 0.427 358 N N 4.397 123.110 118.700 0.022 0.000 2.402 358 N HA 0.170 4.910 4.740 -0.000 0.000 0.252 358 N C 0.146 175.690 175.510 0.057 0.000 1.118 358 N CA -0.267 52.807 53.050 0.039 0.000 0.945 358 N CB 0.869 39.397 38.487 0.068 0.000 1.147 358 N HN 0.578 nan 8.380 nan 0.000 0.495 359 V N 1.236 121.179 119.914 0.049 0.000 3.578 359 V HA 0.180 4.300 4.120 -0.000 0.000 0.290 359 V C 1.644 177.774 176.094 0.061 0.000 1.376 359 V CA -0.006 62.326 62.300 0.054 0.000 1.083 359 V CB -0.601 31.249 31.823 0.044 0.000 0.911 359 V HN 0.622 nan 8.190 nan 0.000 0.433 360 N N 1.420 120.160 118.700 0.067 0.000 2.104 360 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 360 N C -0.167 175.387 175.510 0.074 0.000 1.024 360 N CA 1.621 54.714 53.050 0.072 0.000 0.853 360 N CB 0.078 38.613 38.487 0.080 0.000 1.008 360 N HN 0.554 nan 8.380 nan 0.000 0.424 361 D N 0.807 121.255 120.400 0.079 0.000 2.485 361 D HA 0.144 4.784 4.640 -0.000 0.000 0.229 361 D C -0.622 175.724 176.300 0.078 0.000 1.101 361 D CA -0.061 53.985 54.000 0.077 0.000 0.906 361 D CB 1.309 42.157 40.800 0.080 0.000 1.019 361 D HN 0.210 nan 8.370 nan 0.000 0.516 362 S N -0.268 115.479 115.700 0.079 0.000 2.600 362 S HA 0.378 4.848 4.470 -0.000 0.000 0.300 362 S C 1.092 175.746 174.600 0.090 0.000 1.087 362 S CA -0.730 57.521 58.200 0.084 0.000 0.965 362 S CB 1.864 65.113 63.200 0.082 0.000 1.089 362 S HN 0.005 nan 8.310 nan 0.000 0.496 363 V N 2.223 122.193 119.914 0.094 0.000 2.343 363 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 363 V C 2.667 178.839 176.094 0.130 0.000 1.051 363 V CA 2.590 64.947 62.300 0.096 0.000 1.036 363 V CB -1.478 30.401 31.823 0.093 0.000 0.654 363 V HN 1.028 nan 8.190 nan 0.000 0.451 364 T N -0.395 114.256 114.554 0.160 0.000 2.708 364 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 364 T C 1.954 176.844 174.700 0.316 0.000 1.037 364 T CA 1.550 63.799 62.100 0.248 0.000 1.146 364 T CB -0.222 68.764 68.868 0.196 0.000 0.865 364 T HN 0.436 nan 8.240 nan 0.000 0.435 365 K N 0.941 121.455 120.400 0.190 0.000 2.063 365 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 365 K C 2.684 179.399 176.600 0.192 0.000 1.048 365 K CA 1.358 57.751 56.287 0.177 0.000 0.928 365 K CB -0.173 32.385 32.500 0.096 0.000 0.713 365 K HN 0.407 nan 8.250 nan 0.000 0.442 366 Q N 0.472 120.350 119.800 0.130 0.000 2.045 366 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 366 Q C 2.282 178.305 176.000 0.038 0.000 0.991 366 Q CA 1.879 57.726 55.803 0.073 0.000 0.851 366 Q CB -0.024 28.740 28.738 0.043 0.000 0.911 366 Q HN 0.057 nan 8.270 nan 0.000 0.418 367 K N -0.121 120.302 120.400 0.038 0.000 2.057 367 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 367 K C 1.801 178.272 176.600 -0.216 0.000 1.049 367 K CA 1.399 57.599 56.287 -0.146 0.000 0.931 367 K CB -0.625 31.808 32.500 -0.112 0.000 0.714 367 K HN 0.284 nan 8.250 nan 0.000 0.440 368 F N 1.057 121.095 119.950 0.147 0.000 2.113 368 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 368 F C 2.437 178.294 175.800 0.094 0.000 1.103 368 F CA 1.728 59.857 58.000 0.215 0.000 1.248 368 F CB -0.576 38.562 39.000 0.229 0.000 0.999 368 F HN 0.159 nan 8.300 nan 0.000 0.475 369 D N -0.344 120.179 120.400 0.206 0.000 2.117 369 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 369 D C 1.872 178.192 176.300 0.034 0.000 0.982 369 D CA 1.306 55.375 54.000 0.115 0.000 0.828 369 D CB -0.091 40.766 40.800 0.094 0.000 0.967 369 D HN 0.028 nan 8.370 nan 0.000 0.464 370 N N -0.620 118.064 118.700 -0.026 0.000 2.336 370 N HA 0.002 4.742 4.740 -0.000 0.000 0.177 370 N C 1.399 176.821 175.510 -0.146 0.000 1.018 370 N CA 0.529 53.531 53.050 -0.080 0.000 0.878 370 N CB 0.201 38.628 38.487 -0.099 0.000 0.997 370 N HN 0.255 nan 8.380 nan 0.000 0.433 371 L N -1.187 119.885 121.223 -0.252 0.000 2.675 371 L HA 0.250 4.590 4.340 -0.000 0.000 0.178 371 L C 1.576 178.272 176.870 -0.289 0.000 1.135 371 L CA 0.721 55.344 54.840 -0.363 0.000 0.855 371 L CB -0.927 40.773 42.059 -0.599 0.000 1.235 371 L HN -0.138 nan 8.230 nan 0.000 0.499 372 Y N 0.087 120.287 120.300 -0.168 0.000 2.128 372 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 372 Y C 2.854 178.743 175.900 -0.019 0.000 1.154 372 Y CA 1.616 59.626 58.100 -0.150 0.000 1.149 372 Y CB -1.649 36.604 38.460 -0.346 0.000 0.976 372 Y HN 0.288 nan 8.280 nan 0.000 0.505 373 C N -1.348 118.067 119.300 0.192 0.000 2.429 373 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 373 C C 2.966 178.003 174.990 0.078 0.000 1.262 373 C CA 0.778 59.890 59.018 0.157 0.000 1.733 373 C CB -1.398 26.445 27.740 0.171 0.000 2.010 373 C HN 0.673 nan 8.230 nan 0.000 0.483 374 C N -0.176 119.142 119.300 0.031 0.000 2.446 374 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 374 C C 2.842 177.825 174.990 -0.012 0.000 1.275 374 C CA 0.779 59.798 59.018 0.001 0.000 1.727 374 C CB -1.365 26.357 27.740 -0.031 0.000 2.010 374 C HN 0.591 nan 8.230 nan 0.000 0.486 375 R N 0.743 121.231 120.500 -0.020 0.000 2.113 375 R HA -0.194 4.146 4.340 -0.000 0.000 0.244 375 R C 2.102 178.393 176.300 -0.014 0.000 1.142 375 R CA 1.895 57.980 56.100 -0.025 0.000 0.953 375 R CB -0.194 30.106 30.300 -0.000 0.000 0.860 375 R HN 0.660 nan 8.270 nan 0.000 0.438 376 E N -0.892 119.321 120.200 0.022 0.000 2.086 376 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 376 E C 1.989 178.607 176.600 0.030 0.000 0.975 376 E CA 1.258 57.675 56.400 0.028 0.000 0.813 376 E CB 0.079 29.813 29.700 0.057 0.000 0.768 376 E HN 0.374 nan 8.360 nan 0.000 0.457 377 S N 1.037 116.759 115.700 0.038 0.000 2.423 377 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 377 S C 2.085 176.707 174.600 0.037 0.000 1.014 377 S CA 0.518 58.743 58.200 0.043 0.000 0.965 377 S CB -0.160 63.068 63.200 0.046 0.000 0.785 377 S HN 0.154 nan 8.310 nan 0.000 0.495 378 I N 1.953 122.533 120.570 0.015 0.000 2.226 378 I HA -0.027 4.142 4.170 -0.000 0.000 0.245 378 I C 2.136 178.277 176.117 0.041 0.000 1.100 378 I CA 1.169 62.478 61.300 0.016 0.000 1.374 378 I CB -0.424 37.565 38.000 -0.018 0.000 1.057 378 I HN 0.321 nan 8.210 nan 0.000 0.413 379 L N -0.101 121.121 121.223 -0.002 0.000 2.027 379 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 379 L C 2.306 179.304 176.870 0.215 0.000 1.074 379 L CA 1.799 56.660 54.840 0.036 0.000 0.745 379 L CB -0.967 41.008 42.059 -0.140 0.000 0.898 379 L HN 0.274 nan 8.230 nan 0.000 0.433 380 D N 0.282 120.755 120.400 0.122 0.000 2.097 380 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 380 D C 2.138 178.500 176.300 0.104 0.000 0.989 380 D CA 1.547 55.614 54.000 0.111 0.000 0.827 380 D CB -0.150 40.695 40.800 0.075 0.000 0.966 380 D HN 0.191 nan 8.370 nan 0.000 0.456 381 G N 0.338 109.192 108.800 0.089 0.000 2.440 381 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 381 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 381 G C 1.830 176.785 174.900 0.092 0.000 1.154 381 G CA 0.791 45.937 45.100 0.077 0.000 0.767 381 G HN 0.359 nan 8.290 nan 0.000 0.552 382 L N -0.143 121.163 121.223 0.138 0.000 2.046 382 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 382 L C 3.018 179.941 176.870 0.089 0.000 1.077 382 L CA 1.022 55.952 54.840 0.150 0.000 0.747 382 L CB -0.270 41.957 42.059 0.281 0.000 0.896 382 L HN 0.073 nan 8.230 nan 0.000 0.432 383 K N 0.091 120.560 120.400 0.114 0.000 2.057 383 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 383 K C 2.221 178.831 176.600 0.016 0.000 1.049 383 K CA 1.239 57.537 56.287 0.018 0.000 0.931 383 K CB -0.215 32.322 32.500 0.061 0.000 0.714 383 K HN 0.123 nan 8.250 nan 0.000 0.440 384 R N 0.937 121.462 120.500 0.041 0.000 2.081 384 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 384 R C 2.225 178.538 176.300 0.021 0.000 1.131 384 R CA 2.394 58.512 56.100 0.030 0.000 0.960 384 R CB -0.515 29.808 30.300 0.038 0.000 0.856 384 R HN 0.347 nan 8.270 nan 0.000 0.436 385 T N -4.078 110.493 114.554 0.028 0.000 2.978 385 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 385 T C 1.617 176.329 174.700 0.020 0.000 1.063 385 T CA 1.159 63.275 62.100 0.026 0.000 1.140 385 T CB -0.020 68.871 68.868 0.038 0.000 0.886 385 T HN 0.430 nan 8.240 nan 0.000 0.470 386 T N -2.236 112.323 114.554 0.009 0.000 2.986 386 T HA 0.197 4.547 4.350 -0.000 0.000 0.264 386 T C 0.145 174.826 174.700 -0.031 0.000 0.964 386 T CA 0.248 62.349 62.100 0.001 0.000 0.895 386 T CB 0.041 68.911 68.868 0.002 0.000 1.163 386 T HN 0.202 nan 8.240 nan 0.000 0.517 387 D N 2.054 122.424 120.400 -0.049 0.000 2.811 387 D HA -0.158 4.482 4.640 -0.000 0.000 0.231 387 D C 0.406 176.626 176.300 -0.134 0.000 1.157 387 D CA 1.087 55.040 54.000 -0.077 0.000 0.716 387 D CB -1.969 38.802 40.800 -0.047 0.000 1.077 387 D HN 0.772 nan 8.370 nan 0.000 0.428 388 M N -1.616 117.865 119.600 -0.198 0.000 2.202 388 M HA 0.401 4.881 4.480 -0.000 0.000 0.316 388 M C 0.755 176.809 176.300 -0.411 0.000 1.138 388 M CA -0.487 54.660 55.300 -0.255 0.000 1.151 388 M CB 0.835 33.287 32.600 -0.246 0.000 1.422 388 M HN 0.106 nan 8.290 nan 0.000 0.471 389 M N 0.566 119.982 119.600 -0.308 0.000 2.318 389 M HA 0.432 4.912 4.480 -0.000 0.000 0.347 389 M C -1.213 174.914 176.300 -0.288 0.000 1.175 389 M CA -0.437 54.667 55.300 -0.326 0.000 1.075 389 M CB 1.050 33.571 32.600 -0.132 0.000 1.614 389 M HN 0.735 nan 8.290 nan 0.000 0.456 390 F N 1.158 121.110 119.950 0.003 0.000 2.473 390 F HA 0.283 4.810 4.527 -0.000 0.000 0.294 390 F C 1.814 177.612 175.800 -0.003 0.000 1.103 390 F CA 0.145 58.145 58.000 0.001 0.000 1.442 390 F CB -0.586 38.416 39.000 0.004 0.000 1.097 390 F HN 0.842 nan 8.300 nan 0.000 0.547 391 G N -0.224 108.674 108.800 0.163 0.000 2.272 391 G HA2 0.336 4.296 3.960 -0.000 0.000 0.247 391 G HA3 0.336 4.296 3.960 -0.000 0.000 0.247 391 G C 1.197 176.132 174.900 0.058 0.000 1.272 391 G CA 0.254 45.410 45.100 0.093 0.000 0.921 391 G HN 0.729 nan 8.290 nan 0.000 0.495 392 G N 1.590 110.418 108.800 0.045 0.000 2.184 392 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 392 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 392 G C 0.687 175.603 174.900 0.028 0.000 0.975 392 G CA 0.543 45.659 45.100 0.027 0.000 0.642 392 G HN 0.737 nan 8.290 nan 0.000 0.536 393 K N 0.992 121.419 120.400 0.044 0.000 2.401 393 K HA 0.196 4.516 4.320 -0.000 0.000 0.278 393 K C 0.774 177.382 176.600 0.013 0.000 1.018 393 K CA 0.150 56.462 56.287 0.042 0.000 0.981 393 K CB 0.526 33.074 32.500 0.080 0.000 0.933 393 K HN 0.553 nan 8.250 nan 0.000 0.477 394 Q N 1.864 121.678 119.800 0.023 0.000 2.314 394 Q HA 0.259 4.599 4.340 -0.000 0.000 0.257 394 Q C -0.521 175.495 176.000 0.026 0.000 0.975 394 Q CA -0.448 55.365 55.803 0.016 0.000 0.933 394 Q CB 1.185 30.009 28.738 0.143 0.000 1.195 394 Q HN 0.193 nan 8.270 nan 0.000 0.426 395 V N 2.984 122.866 119.914 -0.054 0.000 2.555 395 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 395 V C -0.538 175.576 176.094 0.032 0.000 1.038 395 V CA -0.868 61.429 62.300 -0.005 0.000 0.887 395 V CB 1.967 33.772 31.823 -0.030 0.000 0.991 395 V HN 0.489 nan 8.190 nan 0.000 0.434 396 V N 5.862 125.825 119.914 0.083 0.000 2.417 396 V HA 0.615 4.735 4.120 -0.000 0.000 0.291 396 V C -0.572 175.531 176.094 0.015 0.000 1.024 396 V CA -0.223 62.129 62.300 0.088 0.000 0.861 396 V CB 1.980 33.866 31.823 0.105 0.000 0.985 396 V HN 0.663 nan 8.190 nan 0.000 0.436 397 V N 6.583 126.489 119.914 -0.014 0.000 2.370 397 V HA 0.360 4.480 4.120 -0.000 0.000 0.283 397 V C -0.043 176.042 176.094 -0.015 0.000 1.023 397 V CA -0.554 61.729 62.300 -0.030 0.000 0.857 397 V CB 1.349 33.130 31.823 -0.069 0.000 0.985 397 V HN 0.987 nan 8.190 nan 0.000 0.443 398 C N 4.414 123.709 119.300 -0.008 0.000 2.303 398 C HA 0.823 5.283 4.460 -0.000 0.000 0.341 398 C C 0.885 175.882 174.990 0.012 0.000 1.244 398 C CA -0.271 58.746 59.018 -0.001 0.000 1.765 398 C CB -0.648 27.088 27.740 -0.006 0.000 2.379 398 C HN 1.359 nan 8.230 nan 0.000 0.530 399 G N 2.402 111.219 108.800 0.028 0.000 3.067 399 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 399 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 399 G C -1.177 173.779 174.900 0.093 0.000 1.119 399 G CA -0.667 44.458 45.100 0.042 0.000 0.790 399 G HN 0.807 nan 8.290 nan 0.000 0.605 400 Y N 2.684 122.947 120.300 -0.061 0.000 2.578 400 Y HA 0.524 5.074 4.550 -0.000 0.000 0.317 400 Y C 1.225 177.093 175.900 -0.053 0.000 0.940 400 Y CA 0.294 58.351 58.100 -0.072 0.000 1.174 400 Y CB 0.145 38.565 38.460 -0.066 0.000 1.198 400 Y HN 0.947 nan 8.280 nan 0.000 0.597 401 G N 0.138 108.882 108.800 -0.093 0.000 2.494 401 G HA2 0.049 4.009 3.960 -0.000 0.000 0.270 401 G HA3 0.049 4.009 3.960 -0.000 0.000 0.270 401 G C 0.572 175.329 174.900 -0.238 0.000 1.423 401 G CA -0.110 44.907 45.100 -0.138 0.000 1.055 401 G HN 0.305 nan 8.290 nan 0.000 0.536 402 E N -1.431 118.659 120.200 -0.184 0.000 2.058 402 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 402 E C 2.693 179.167 176.600 -0.209 0.000 0.997 402 E CA 1.256 57.532 56.400 -0.206 0.000 0.801 402 E CB -0.456 29.150 29.700 -0.157 0.000 0.746 402 E HN 0.160 nan 8.360 nan 0.000 0.450 403 V N -0.120 119.703 119.914 -0.152 0.000 2.295 403 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 403 V C 2.270 178.278 176.094 -0.143 0.000 1.049 403 V CA 1.957 64.183 62.300 -0.123 0.000 1.024 403 V CB -1.126 30.655 31.823 -0.071 0.000 0.648 403 V HN 0.475 nan 8.190 nan 0.000 0.447 404 G N -0.384 108.324 108.800 -0.154 0.000 2.440 404 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 404 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 404 G C 1.663 176.398 174.900 -0.276 0.000 1.154 404 G CA 0.933 45.941 45.100 -0.153 0.000 0.767 404 G HN 0.463 nan 8.290 nan 0.000 0.552 405 K N 0.080 120.163 120.400 -0.529 0.000 2.032 405 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 405 K C 2.768 179.192 176.600 -0.294 0.000 1.048 405 K CA 1.123 56.993 56.287 -0.696 0.000 0.927 405 K CB -0.479 31.593 32.500 -0.713 0.000 0.712 405 K HN 0.284 nan 8.250 nan 0.000 0.441 406 G N 0.804 109.463 108.800 -0.235 0.000 2.418 406 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 406 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 406 G C 1.637 176.471 174.900 -0.110 0.000 1.158 406 G CA 0.957 45.964 45.100 -0.154 0.000 0.771 406 G HN 0.323 nan 8.290 nan 0.000 0.545 407 C N 0.030 119.260 119.300 -0.116 0.000 2.446 407 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 407 C C 3.144 178.074 174.990 -0.100 0.000 1.275 407 C CA 0.688 59.649 59.018 -0.095 0.000 1.727 407 C CB -1.162 26.530 27.740 -0.080 0.000 2.010 407 C HN 0.595 nan 8.230 nan 0.000 0.486 408 C N 0.819 120.041 119.300 -0.128 0.000 2.446 408 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 408 C C 3.118 178.131 174.990 0.038 0.000 1.275 408 C CA 1.236 60.147 59.018 -0.179 0.000 1.727 408 C CB -1.489 25.947 27.740 -0.507 0.000 2.010 408 C HN 0.704 nan 8.230 nan 0.000 0.486 409 A N 0.399 123.266 122.820 0.078 0.000 1.930 409 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 409 A C 2.321 179.927 177.584 0.037 0.000 1.175 409 A CA 1.961 54.078 52.037 0.133 0.000 0.627 409 A CB -0.735 18.311 19.000 0.077 0.000 0.815 409 A HN 0.563 nan 8.150 nan 0.000 0.443 410 A N -0.345 122.457 122.820 -0.031 0.000 1.872 410 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 410 A C 2.143 179.638 177.584 -0.149 0.000 1.187 410 A CA 1.384 53.367 52.037 -0.091 0.000 0.614 410 A CB -0.531 18.400 19.000 -0.116 0.000 0.826 410 A HN 0.441 nan 8.150 nan 0.000 0.442 411 L N -0.668 120.472 121.223 -0.138 0.000 2.109 411 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 411 L C 2.557 179.391 176.870 -0.061 0.000 1.086 411 L CA 1.752 56.493 54.840 -0.165 0.000 0.760 411 L CB -0.326 41.667 42.059 -0.111 0.000 0.910 411 L HN 0.467 nan 8.230 nan 0.000 0.437 412 K N 0.687 121.108 120.400 0.035 0.000 2.057 412 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 412 K C 2.068 178.675 176.600 0.011 0.000 1.049 412 K CA 1.467 57.798 56.287 0.072 0.000 0.931 412 K CB -0.161 32.452 32.500 0.189 0.000 0.714 412 K HN 0.237 nan 8.250 nan 0.000 0.440 413 A N 0.456 123.273 122.820 -0.005 0.000 2.070 413 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 413 A C 1.736 179.303 177.584 -0.029 0.000 1.159 413 A CA 1.178 53.203 52.037 -0.019 0.000 0.656 413 A CB -0.261 18.725 19.000 -0.023 0.000 0.800 413 A HN 0.334 nan 8.150 nan 0.000 0.453 414 M N -1.383 118.182 119.600 -0.057 0.000 2.494 414 M HA 0.186 4.666 4.480 -0.000 0.000 0.232 414 M C 1.337 177.667 176.300 0.050 0.000 1.137 414 M CA 0.758 56.046 55.300 -0.021 0.000 1.012 414 M CB -0.600 31.901 32.600 -0.164 0.000 1.567 414 M HN 0.727 nan 8.290 nan 0.000 0.486 415 G N 0.637 109.452 108.800 0.025 0.000 2.141 415 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.242 415 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.242 415 G C 0.134 175.058 174.900 0.040 0.000 0.982 415 G CA 0.278 45.398 45.100 0.034 0.000 0.662 415 G HN 0.455 nan 8.290 nan 0.000 0.527 416 S N -0.334 115.390 115.700 0.040 0.000 2.585 416 S HA 0.603 5.073 4.470 -0.000 0.000 0.273 416 S C 0.398 174.987 174.600 -0.019 0.000 1.339 416 S CA -0.091 58.125 58.200 0.028 0.000 1.028 416 S CB 1.096 64.315 63.200 0.033 0.000 0.906 416 S HN 0.356 nan 8.310 nan 0.000 0.528 417 I N 2.460 122.987 120.570 -0.073 0.000 2.304 417 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 417 I C -0.455 175.454 176.117 -0.347 0.000 1.018 417 I CA -0.037 61.157 61.300 -0.177 0.000 1.260 417 I CB 0.886 38.768 38.000 -0.197 0.000 1.390 417 I HN 0.220 nan 8.210 nan 0.000 0.475 418 V N 7.367 127.129 119.914 -0.253 0.000 2.448 418 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 418 V C -0.716 175.232 176.094 -0.243 0.000 1.025 418 V CA -0.799 61.370 62.300 -0.219 0.000 0.859 418 V CB 1.113 32.938 31.823 0.003 0.000 0.988 418 V HN 0.393 nan 8.190 nan 0.000 0.431 419 Y N 2.900 123.222 120.300 0.037 0.000 2.420 419 Y HA 0.763 5.313 4.550 -0.000 0.000 0.334 419 Y C 0.052 175.908 175.900 -0.073 0.000 1.094 419 Y CA -1.202 56.903 58.100 0.008 0.000 1.126 419 Y CB 1.799 40.258 38.460 -0.002 0.000 1.217 419 Y HN 0.339 nan 8.280 nan 0.000 0.462 420 V N 1.609 121.563 119.914 0.067 0.000 2.735 420 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 420 V C -0.253 175.827 176.094 -0.023 0.000 1.061 420 V CA -0.892 61.373 62.300 -0.058 0.000 0.913 420 V CB 2.074 33.759 31.823 -0.230 0.000 1.005 420 V HN 0.910 nan 8.190 nan 0.000 0.428 421 T N 0.775 115.317 114.554 -0.020 0.000 2.912 421 T HA 0.850 5.200 4.350 -0.000 0.000 0.288 421 T C -0.868 173.830 174.700 -0.002 0.000 1.030 421 T CA -0.602 61.489 62.100 -0.015 0.000 1.020 421 T CB 2.481 71.337 68.868 -0.020 0.000 1.056 421 T HN 0.609 nan 8.240 nan 0.000 0.480 422 E N 0.781 120.982 120.200 0.001 0.000 2.390 422 E HA 0.306 4.656 4.350 -0.000 0.000 0.280 422 E C 0.142 176.749 176.600 0.011 0.000 0.992 422 E CA -0.537 55.872 56.400 0.015 0.000 0.790 422 E CB 2.012 31.726 29.700 0.023 0.000 1.248 422 E HN 0.788 nan 8.360 nan 0.000 0.447 423 I N -1.958 118.621 120.570 0.016 0.000 3.854 423 I HA 0.312 4.482 4.170 -0.000 0.000 0.312 423 I C 0.543 176.667 176.117 0.013 0.000 1.273 423 I CA 0.180 61.488 61.300 0.013 0.000 1.298 423 I CB 0.416 38.423 38.000 0.012 0.000 1.071 423 I HN 0.090 nan 8.210 nan 0.000 0.428 424 D N 2.872 123.283 120.400 0.018 0.000 2.329 424 D HA 0.279 4.919 4.640 -0.000 0.000 0.232 424 D C -1.668 174.645 176.300 0.022 0.000 1.088 424 D CA -2.647 51.364 54.000 0.019 0.000 0.835 424 D CB 1.973 42.786 40.800 0.022 0.000 1.078 424 D HN -0.025 nan 8.370 nan 0.000 0.495 425 P HA -0.083 nan 4.420 nan 0.000 0.220 425 P C 1.761 179.073 177.300 0.020 0.000 1.148 425 P CA 0.666 63.775 63.100 0.014 0.000 0.803 425 P CB 0.606 32.311 31.700 0.010 0.000 0.782 426 I N -0.332 120.254 120.570 0.025 0.000 2.202 426 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 426 I C 2.607 178.757 176.117 0.055 0.000 1.091 426 I CA 1.329 62.649 61.300 0.033 0.000 1.368 426 I CB -0.950 37.066 38.000 0.028 0.000 1.058 426 I HN 0.020 nan 8.210 nan 0.000 0.410 427 C N 0.888 120.230 119.300 0.069 0.000 2.425 427 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 427 C C 3.215 178.268 174.990 0.105 0.000 1.280 427 C CA 0.790 59.887 59.018 0.131 0.000 1.744 427 C CB -1.262 26.559 27.740 0.135 0.000 1.989 427 C HN 0.595 nan 8.230 nan 0.000 0.491 428 A N 0.207 123.049 122.820 0.038 0.000 1.908 428 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 428 A C 2.040 179.606 177.584 -0.030 0.000 1.181 428 A CA 1.659 53.685 52.037 -0.018 0.000 0.627 428 A CB -0.646 18.348 19.000 -0.010 0.000 0.818 428 A HN 0.472 nan 8.150 nan 0.000 0.445 429 L N -0.122 121.104 121.223 0.004 0.000 2.046 429 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 429 L C 2.493 179.373 176.870 0.016 0.000 1.077 429 L CA 2.183 57.027 54.840 0.006 0.000 0.747 429 L CB -0.881 41.188 42.059 0.016 0.000 0.896 429 L HN 0.512 nan 8.230 nan 0.000 0.432 430 Q N -1.044 118.791 119.800 0.057 0.000 2.135 430 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 430 Q C 2.234 178.275 176.000 0.069 0.000 0.981 430 Q CA 1.689 57.566 55.803 0.123 0.000 0.856 430 Q CB -0.329 28.560 28.738 0.252 0.000 0.902 430 Q HN 0.670 nan 8.270 nan 0.000 0.425 431 A N 0.269 122.964 122.820 -0.209 0.000 1.877 431 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 431 A C 2.338 179.864 177.584 -0.097 0.000 1.186 431 A CA 1.371 53.071 52.037 -0.562 0.000 0.620 431 A CB -1.008 17.505 19.000 -0.812 0.000 0.822 431 A HN 0.512 nan 8.150 nan 0.000 0.443 432 C N -0.780 118.478 119.300 -0.070 0.000 2.413 432 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 432 C C 2.834 177.807 174.990 -0.028 0.000 1.236 432 C CA 1.439 60.440 59.018 -0.029 0.000 1.735 432 C CB -1.063 26.663 27.740 -0.022 0.000 2.031 432 C HN 0.576 nan 8.230 nan 0.000 0.474 433 M N 0.524 120.119 119.600 -0.008 0.000 2.374 433 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 433 M C 1.014 177.308 176.300 -0.009 0.000 1.067 433 M CA 1.399 56.697 55.300 -0.003 0.000 1.103 433 M CB -1.169 31.443 32.600 0.020 0.000 1.402 433 M HN 0.383 nan 8.290 nan 0.000 0.444 434 D N -0.081 120.329 120.400 0.017 0.000 2.340 434 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 434 D C 1.236 177.369 176.300 -0.279 0.000 1.039 434 D CA 0.574 54.577 54.000 0.004 0.000 0.866 434 D CB 0.132 41.093 40.800 0.269 0.000 0.913 434 D HN 0.494 nan 8.370 nan 0.000 0.523 435 G N 0.420 109.048 108.800 -0.287 0.000 2.140 435 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.211 435 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.211 435 G C -0.205 174.322 174.900 -0.620 0.000 1.013 435 G CA -0.578 44.269 45.100 -0.422 0.000 0.705 435 G HN 0.193 nan 8.290 nan 0.000 0.508 436 F N 0.095 119.998 119.950 -0.077 0.000 2.522 436 F HA 0.728 5.255 4.527 -0.000 0.000 0.324 436 F C 0.798 176.570 175.800 -0.047 0.000 1.077 436 F CA -1.365 56.589 58.000 -0.077 0.000 0.944 436 F CB 1.125 40.043 39.000 -0.136 0.000 1.175 436 F HN -0.156 nan 8.300 nan 0.000 0.468 437 R N 1.915 122.543 120.500 0.212 0.000 2.442 437 R HA 0.308 4.647 4.340 -0.000 0.000 0.291 437 R C -0.904 175.475 176.300 0.131 0.000 1.069 437 R CA -0.510 55.688 56.100 0.164 0.000 1.022 437 R CB 0.870 31.307 30.300 0.228 0.000 0.976 437 R HN 0.632 nan 8.270 nan 0.000 0.443 438 L N 4.561 125.813 121.223 0.048 0.000 2.277 438 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 438 L C -0.454 176.413 176.870 -0.005 0.000 1.028 438 L CA -0.522 54.321 54.840 0.005 0.000 0.835 438 L CB 1.225 43.268 42.059 -0.027 0.000 1.215 438 L HN 0.408 nan 8.230 nan 0.000 0.425 439 V N 1.207 121.114 119.914 -0.011 0.000 3.074 439 V HA 0.613 4.733 4.120 -0.000 0.000 0.314 439 V C -0.412 175.660 176.094 -0.037 0.000 1.117 439 V CA -1.182 61.095 62.300 -0.039 0.000 1.014 439 V CB 1.837 33.605 31.823 -0.093 0.000 1.057 439 V HN 0.586 nan 8.190 nan 0.000 0.438 440 K N 1.215 121.591 120.400 -0.041 0.000 2.218 440 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 440 K C 0.627 177.194 176.600 -0.055 0.000 1.022 440 K CA -0.574 55.693 56.287 -0.032 0.000 0.946 440 K CB 1.438 33.929 32.500 -0.014 0.000 1.000 440 K HN 0.682 nan 8.250 nan 0.000 0.468 441 L N 3.369 124.549 121.223 -0.072 0.000 2.051 441 L HA -0.270 4.070 4.340 -0.000 0.000 0.214 441 L C 1.376 178.182 176.870 -0.108 0.000 1.076 441 L CA 1.943 56.699 54.840 -0.140 0.000 0.758 441 L CB -0.597 41.275 42.059 -0.312 0.000 0.890 441 L HN 0.655 nan 8.230 nan 0.000 0.433 442 N N -0.033 118.658 118.700 -0.016 0.000 2.272 442 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 442 N C 1.669 177.169 175.510 -0.017 0.000 1.014 442 N CA 1.334 54.409 53.050 0.041 0.000 0.870 442 N CB -0.124 38.412 38.487 0.081 0.000 0.975 442 N HN 0.577 nan 8.380 nan 0.000 0.433 443 E N -0.223 119.945 120.200 -0.053 0.000 2.204 443 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 443 E C 1.485 178.008 176.600 -0.129 0.000 0.989 443 E CA 1.115 57.464 56.400 -0.086 0.000 0.824 443 E CB 0.242 29.878 29.700 -0.107 0.000 0.756 443 E HN 0.360 nan 8.360 nan 0.000 0.477 444 V N -2.282 117.547 119.914 -0.142 0.000 3.502 444 V HA 0.138 4.258 4.120 -0.000 0.000 0.288 444 V C 1.708 177.754 176.094 -0.080 0.000 1.461 444 V CA -0.214 61.984 62.300 -0.171 0.000 1.029 444 V CB 0.180 31.816 31.823 -0.312 0.000 0.843 444 V HN 0.016 nan 8.190 nan 0.000 0.438 445 I N 1.879 122.413 120.570 -0.059 0.000 2.335 445 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 445 I C 2.480 178.581 176.117 -0.027 0.000 1.129 445 I CA 1.795 63.074 61.300 -0.036 0.000 1.402 445 I CB -0.247 37.753 38.000 0.000 0.000 1.069 445 I HN 0.257 nan 8.210 nan 0.000 0.424 446 R N -0.262 120.217 120.500 -0.034 0.000 2.275 446 R HA -0.033 4.307 4.340 -0.000 0.000 0.199 446 R C 1.794 178.072 176.300 -0.036 0.000 0.989 446 R CA 1.062 57.136 56.100 -0.043 0.000 1.016 446 R CB -0.131 30.142 30.300 -0.044 0.000 0.918 446 R HN 0.632 nan 8.270 nan 0.000 0.473 447 Q N 0.320 120.106 119.800 -0.024 0.000 2.317 447 Q HA 0.090 4.430 4.340 -0.000 0.000 0.220 447 Q C 0.556 176.578 176.000 0.036 0.000 0.873 447 Q CA -0.014 55.789 55.803 -0.000 0.000 0.936 447 Q CB 0.442 29.180 28.738 -0.000 0.000 1.105 447 Q HN 0.107 nan 8.270 nan 0.000 0.520 448 V N -0.259 119.682 119.914 0.045 0.000 2.881 448 V HA 0.164 4.284 4.120 -0.000 0.000 0.303 448 V C 0.267 176.384 176.094 0.038 0.000 1.070 448 V CA -0.290 62.058 62.300 0.080 0.000 1.074 448 V CB 1.358 33.239 31.823 0.096 0.000 1.012 448 V HN 0.056 nan 8.190 nan 0.000 0.482 449 D N 1.868 122.293 120.400 0.043 0.000 2.338 449 D HA 0.287 4.927 4.640 -0.000 0.000 0.208 449 D C 0.407 176.721 176.300 0.024 0.000 0.997 449 D CA 1.102 55.115 54.000 0.023 0.000 0.880 449 D CB 0.731 41.547 40.800 0.026 0.000 0.980 449 D HN 0.603 nan 8.370 nan 0.000 0.509 450 I N 0.988 121.580 120.570 0.037 0.000 2.607 450 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 450 I C -0.949 175.188 176.117 0.034 0.000 1.129 450 I CA -0.887 60.436 61.300 0.038 0.000 1.042 450 I CB 3.082 41.114 38.000 0.055 0.000 1.242 450 I HN -0.416 nan 8.210 nan 0.000 0.421 451 V N 6.798 126.728 119.914 0.026 0.000 2.448 451 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 451 V C -0.194 175.912 176.094 0.020 0.000 1.025 451 V CA -0.391 61.919 62.300 0.018 0.000 0.859 451 V CB 1.982 33.810 31.823 0.008 0.000 0.988 451 V HN 0.475 nan 8.190 nan 0.000 0.431 452 I N 4.128 124.705 120.570 0.012 0.000 2.466 452 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 452 I C 0.105 176.227 176.117 0.010 0.000 1.026 452 I CA -0.449 60.858 61.300 0.013 0.000 1.078 452 I CB 2.464 40.467 38.000 0.004 0.000 1.249 452 I HN 0.662 nan 8.210 nan 0.000 0.429 453 T N 1.309 115.875 114.554 0.021 0.000 2.767 453 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 453 T C -0.118 174.601 174.700 0.031 0.000 0.973 453 T CA -0.571 61.545 62.100 0.028 0.000 0.996 453 T CB 1.015 69.911 68.868 0.046 0.000 0.927 453 T HN 0.699 nan 8.240 nan 0.000 0.456 454 C N 3.153 122.466 119.300 0.023 0.000 3.025 454 C HA 0.342 4.802 4.460 -0.000 0.000 0.240 454 C C 1.952 176.948 174.990 0.009 0.000 2.061 454 C CA -0.167 58.858 59.018 0.012 0.000 1.571 454 C CB -1.497 26.234 27.740 -0.015 0.000 3.075 454 C HN 1.106 nan 8.230 nan 0.000 0.479 455 T N -3.363 111.207 114.554 0.027 0.000 3.023 455 T HA 0.316 4.666 4.350 -0.000 0.000 0.249 455 T C 1.730 176.404 174.700 -0.043 0.000 1.050 455 T CA 1.258 63.361 62.100 0.005 0.000 1.088 455 T CB 0.074 68.956 68.868 0.022 0.000 0.946 455 T HN 1.099 nan 8.240 nan 0.000 0.480 456 G N 1.584 110.343 108.800 -0.068 0.000 2.155 456 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 456 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 456 G C -0.013 174.623 174.900 -0.441 0.000 0.983 456 G CA 0.313 45.196 45.100 -0.361 0.000 0.676 456 G HN 0.802 nan 8.290 nan 0.000 0.528 457 N N -0.307 118.353 118.700 -0.067 0.000 2.545 457 N HA 0.643 5.383 4.740 -0.000 0.000 0.289 457 N C -0.557 175.076 175.510 0.205 0.000 1.279 457 N CA -0.755 52.316 53.050 0.036 0.000 0.824 457 N CB 1.419 39.920 38.487 0.022 0.000 1.395 457 N HN 0.265 nan 8.380 nan 0.000 0.526 458 K N 0.674 121.161 120.400 0.146 0.000 2.207 458 K HA 0.313 4.633 4.320 -0.000 0.000 0.255 458 K C -0.657 176.000 176.600 0.095 0.000 0.941 458 K CA -0.276 56.091 56.287 0.133 0.000 0.825 458 K CB 0.563 33.128 32.500 0.109 0.000 1.119 458 K HN 0.609 nan 8.250 nan 0.000 0.430 459 N N 2.151 120.905 118.700 0.090 0.000 2.758 459 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 459 N C 0.072 175.649 175.510 0.112 0.000 1.076 459 N CA 0.761 53.865 53.050 0.090 0.000 0.696 459 N CB -1.166 37.364 38.487 0.071 0.000 0.979 459 N HN 0.399 nan 8.380 nan 0.000 0.550 460 V N -1.320 118.660 119.914 0.109 0.000 2.407 460 V HA 0.002 4.122 4.120 -0.000 0.000 0.245 460 V C 1.038 177.217 176.094 0.142 0.000 1.041 460 V CA 1.372 63.733 62.300 0.102 0.000 1.040 460 V CB 0.179 32.041 31.823 0.065 0.000 0.671 460 V HN 0.255 nan 8.190 nan 0.000 0.455 461 V N 2.111 122.115 119.914 0.150 0.000 2.311 461 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 461 V C 0.412 176.667 176.094 0.267 0.000 1.022 461 V CA -0.274 62.161 62.300 0.225 0.000 0.830 461 V CB 0.870 32.756 31.823 0.106 0.000 1.012 461 V HN 0.585 nan 8.190 nan 0.000 0.452 462 T N 2.078 116.854 114.554 0.371 0.000 2.824 462 T HA 0.352 4.702 4.350 -0.000 0.000 0.277 462 T C 1.182 175.937 174.700 0.093 0.000 0.975 462 T CA -0.448 61.719 62.100 0.111 0.000 0.966 462 T CB 1.371 70.192 68.868 -0.079 0.000 1.054 462 T HN 0.400 nan 8.240 nan 0.000 0.533 463 R N 0.752 121.291 120.500 0.066 0.000 2.103 463 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 463 R C 2.003 178.360 176.300 0.094 0.000 1.142 463 R CA 1.993 58.153 56.100 0.100 0.000 0.960 463 R CB -1.281 29.065 30.300 0.077 0.000 0.858 463 R HN 0.836 nan 8.270 nan 0.000 0.439 464 E N -0.914 119.278 120.200 -0.013 0.000 2.077 464 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 464 E C 1.986 178.551 176.600 -0.057 0.000 0.989 464 E CA 1.953 58.315 56.400 -0.064 0.000 0.800 464 E CB -0.360 29.239 29.700 -0.169 0.000 0.746 464 E HN 0.657 nan 8.360 nan 0.000 0.452 465 H N -0.344 118.751 119.070 0.042 0.000 2.353 465 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 465 H C 1.990 177.327 175.328 0.015 0.000 1.090 465 H CA 1.105 57.166 56.048 0.021 0.000 1.327 465 H CB -0.067 29.710 29.762 0.025 0.000 1.383 465 H HN 0.049 nan 8.280 nan 0.000 0.508 466 L N 0.414 121.749 121.223 0.187 0.000 2.046 466 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 466 L C 1.870 178.763 176.870 0.038 0.000 1.077 466 L CA 1.048 55.995 54.840 0.178 0.000 0.747 466 L CB -0.191 42.056 42.059 0.313 0.000 0.896 466 L HN 0.307 nan 8.230 nan 0.000 0.432 467 D N -0.046 120.412 120.400 0.097 0.000 2.144 467 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 467 D C 2.277 178.427 176.300 -0.249 0.000 0.984 467 D CA 1.132 55.074 54.000 -0.097 0.000 0.834 467 D CB -0.094 40.754 40.800 0.081 0.000 0.955 467 D HN 0.282 nan 8.370 nan 0.000 0.465 468 R N -0.556 119.875 120.500 -0.115 0.000 2.275 468 R HA 0.174 4.514 4.340 -0.000 0.000 0.199 468 R C 0.840 177.066 176.300 -0.124 0.000 0.989 468 R CA -0.112 55.926 56.100 -0.103 0.000 1.016 468 R CB 0.112 30.400 30.300 -0.020 0.000 0.918 468 R HN 0.194 nan 8.270 nan 0.000 0.473 469 M N 2.336 121.849 119.600 -0.145 0.000 2.252 469 M HA -0.019 4.461 4.480 -0.000 0.000 0.333 469 M C 0.517 176.704 176.300 -0.187 0.000 1.111 469 M CA 0.583 55.802 55.300 -0.135 0.000 1.140 469 M CB 0.533 33.061 32.600 -0.120 0.000 1.538 469 M HN -0.011 nan 8.290 nan 0.000 0.448 470 K N 2.110 122.433 120.400 -0.129 0.000 2.168 470 K HA 0.145 4.465 4.320 -0.000 0.000 0.258 470 K C -0.306 176.210 176.600 -0.140 0.000 1.010 470 K CA -0.715 55.495 56.287 -0.128 0.000 0.929 470 K CB 0.376 32.827 32.500 -0.081 0.000 0.998 470 K HN 0.543 nan 8.250 nan 0.000 0.479 471 N N 0.808 119.425 118.700 -0.138 0.000 2.357 471 N HA -0.161 4.579 4.740 -0.000 0.000 0.257 471 N C -0.103 175.343 175.510 -0.106 0.000 1.250 471 N CA 1.669 54.642 53.050 -0.129 0.000 0.862 471 N CB 0.221 38.646 38.487 -0.103 0.000 1.066 471 N HN 0.932 nan 8.380 nan 0.000 0.468 472 S N 0.576 116.203 115.700 -0.122 0.000 2.765 472 S HA -0.249 4.221 4.470 -0.000 0.000 0.266 472 S C 0.448 174.998 174.600 -0.083 0.000 1.302 472 S CA 0.433 58.561 58.200 -0.120 0.000 1.274 472 S CB -2.575 60.567 63.200 -0.096 0.000 1.559 472 S HN 0.804 nan 8.310 nan 0.000 0.658 473 C N 2.515 121.771 119.300 -0.073 0.000 2.596 473 C HA 0.511 4.971 4.460 -0.000 0.000 0.414 473 C C 0.798 175.772 174.990 -0.026 0.000 1.396 473 C CA -0.175 58.817 59.018 -0.043 0.000 1.698 473 C CB -1.340 26.372 27.740 -0.046 0.000 2.572 473 C HN 0.542 nan 8.230 nan 0.000 0.604 474 I N 6.297 126.865 120.570 -0.004 0.000 2.353 474 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 474 I C -0.271 175.860 176.117 0.024 0.000 0.992 474 I CA -0.119 61.190 61.300 0.014 0.000 1.268 474 I CB 1.429 39.445 38.000 0.027 0.000 1.387 474 I HN 0.370 nan 8.210 nan 0.000 0.478 475 V N 5.570 125.502 119.914 0.029 0.000 2.531 475 V HA 0.605 4.725 4.120 -0.000 0.000 0.301 475 V C -0.350 175.768 176.094 0.040 0.000 1.034 475 V CA -0.572 61.749 62.300 0.034 0.000 0.865 475 V CB 1.521 33.367 31.823 0.039 0.000 0.995 475 V HN 1.024 nan 8.190 nan 0.000 0.424 476 C N 2.134 121.459 119.300 0.041 0.000 3.288 476 C HA 0.839 5.299 4.460 -0.000 0.000 0.318 476 C C -1.061 173.952 174.990 0.039 0.000 1.356 476 C CA -0.802 58.242 59.018 0.043 0.000 1.359 476 C CB 1.680 29.447 27.740 0.045 0.000 1.688 476 C HN 0.796 nan 8.230 nan 0.000 0.467 477 N N 1.457 120.181 118.700 0.040 0.000 2.354 477 N HA 0.625 5.365 4.740 -0.000 0.000 0.287 477 N C -0.033 175.499 175.510 0.037 0.000 1.016 477 N CA -0.604 52.469 53.050 0.039 0.000 0.871 477 N CB 1.357 39.866 38.487 0.036 0.000 1.299 477 N HN 0.770 nan 8.380 nan 0.000 0.482 478 M N 1.656 121.277 119.600 0.035 0.000 2.405 478 M HA 0.302 4.782 4.480 -0.000 0.000 0.292 478 M C 1.027 177.351 176.300 0.040 0.000 1.111 478 M CA -0.054 55.264 55.300 0.030 0.000 0.979 478 M CB 0.298 32.906 32.600 0.013 0.000 1.426 478 M HN 0.627 nan 8.290 nan 0.000 0.509 479 G N 0.358 109.198 108.800 0.067 0.000 2.593 479 G HA2 0.142 4.102 3.960 -0.000 0.000 0.212 479 G HA3 0.142 4.102 3.960 -0.000 0.000 0.212 479 G C 0.076 175.077 174.900 0.169 0.000 1.934 479 G CA 0.175 45.337 45.100 0.104 0.000 0.861 479 G HN 0.481 nan 8.290 nan 0.000 0.629 480 H N -0.978 118.099 119.070 0.011 0.000 2.895 480 H HA 0.586 5.142 4.556 -0.000 0.000 0.373 480 H C 0.196 175.534 175.328 0.017 0.000 1.174 480 H CA -0.183 55.872 56.048 0.012 0.000 1.144 480 H CB 1.292 31.059 29.762 0.008 0.000 1.793 480 H HN 0.677 nan 8.280 nan 0.000 0.551 481 S N 1.289 116.860 115.700 -0.215 0.000 3.525 481 S HA -0.317 4.153 4.470 -0.000 0.000 0.629 481 S C 0.600 175.085 174.600 -0.192 0.000 2.621 481 S CA 1.861 59.897 58.200 -0.274 0.000 3.752 481 S CB -1.426 61.480 63.200 -0.489 0.000 0.260 481 S HN 1.290 nan 8.310 nan 0.000 1.214 482 N N 0.032 118.626 118.700 -0.177 0.000 2.307 482 N HA 0.190 4.930 4.740 -0.000 0.000 0.248 482 N C 0.213 175.682 175.510 -0.068 0.000 1.322 482 N CA 0.763 53.763 53.050 -0.084 0.000 0.861 482 N CB -0.042 38.424 38.487 -0.034 0.000 1.303 482 N HN 0.710 nan 8.380 nan 0.000 0.498 483 T N -3.562 110.914 114.554 -0.130 0.000 3.044 483 T HA 0.240 4.590 4.350 -0.000 0.000 0.260 483 T C 0.991 175.697 174.700 0.009 0.000 1.019 483 T CA -0.107 61.962 62.100 -0.051 0.000 0.921 483 T CB 0.262 69.098 68.868 -0.054 0.000 1.053 483 T HN 0.027 nan 8.240 nan 0.000 0.533 484 E N 1.341 121.548 120.200 0.013 0.000 2.072 484 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 484 E C 0.260 176.906 176.600 0.076 0.000 0.985 484 E CA 0.735 57.185 56.400 0.084 0.000 0.801 484 E CB -0.061 29.703 29.700 0.105 0.000 0.750 484 E HN 0.585 nan 8.360 nan 0.000 0.452 485 I N 1.988 122.596 120.570 0.064 0.000 2.396 485 I HA 0.027 4.197 4.170 -0.000 0.000 0.292 485 I C 0.281 176.446 176.117 0.080 0.000 0.999 485 I CA -0.461 60.886 61.300 0.079 0.000 1.310 485 I CB 0.991 39.037 38.000 0.077 0.000 1.404 485 I HN -0.212 nan 8.210 nan 0.000 0.496 486 D N 5.892 126.349 120.400 0.095 0.000 2.608 486 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 486 D C 1.013 177.375 176.300 0.103 0.000 1.123 486 D CA 0.102 54.154 54.000 0.086 0.000 1.030 486 D CB 0.522 41.371 40.800 0.082 0.000 1.093 486 D HN 0.293 nan 8.370 nan 0.000 0.497 487 V N 2.418 122.398 119.914 0.109 0.000 2.407 487 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 487 V C 2.544 178.735 176.094 0.163 0.000 1.055 487 V CA 1.825 64.224 62.300 0.165 0.000 1.049 487 V CB -0.648 31.281 31.823 0.177 0.000 0.662 487 V HN 0.564 nan 8.190 nan 0.000 0.455 488 A N 0.895 123.768 122.820 0.090 0.000 1.978 488 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 488 A C 2.503 180.123 177.584 0.060 0.000 1.170 488 A CA 2.214 54.282 52.037 0.051 0.000 0.636 488 A CB -0.714 18.299 19.000 0.021 0.000 0.810 488 A HN 0.714 nan 8.150 nan 0.000 0.448 489 S N -0.490 115.254 115.700 0.074 0.000 2.481 489 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 489 S C 1.484 176.126 174.600 0.070 0.000 0.996 489 S CA 1.121 59.358 58.200 0.062 0.000 0.942 489 S CB -0.494 62.746 63.200 0.065 0.000 0.768 489 S HN 0.470 nan 8.310 nan 0.000 0.520 490 L N 0.307 121.608 121.223 0.130 0.000 2.567 490 L HA 0.260 4.600 4.340 -0.000 0.000 0.225 490 L C 0.962 178.019 176.870 0.311 0.000 1.119 490 L CA -0.039 54.900 54.840 0.164 0.000 0.871 490 L CB -0.101 42.089 42.059 0.218 0.000 1.036 490 L HN 0.085 nan 8.230 nan 0.000 0.459 491 R N 0.963 121.561 120.500 0.164 0.000 3.701 491 R HA 0.277 4.617 4.340 -0.000 0.000 0.210 491 R C -0.369 175.914 176.300 -0.028 0.000 1.598 491 R CA 0.094 56.184 56.100 -0.016 0.000 1.427 491 R CB 0.039 30.256 30.300 -0.140 0.000 1.339 491 R HN -0.102 nan 8.270 nan 0.000 0.720 492 T N 0.637 115.196 114.554 0.009 0.000 2.956 492 T HA 0.295 4.645 4.350 -0.000 0.000 0.312 492 T C -1.968 172.721 174.700 -0.017 0.000 1.151 492 T CA -1.652 60.438 62.100 -0.017 0.000 1.024 492 T CB 1.870 70.725 68.868 -0.022 0.000 1.140 492 T HN 0.039 nan 8.240 nan 0.000 0.473 493 P HA -0.128 nan 4.420 nan 0.000 0.217 493 P C 1.247 178.535 177.300 -0.019 0.000 1.151 493 P CA 0.977 64.067 63.100 -0.018 0.000 0.849 493 P CB 0.231 31.921 31.700 -0.017 0.000 0.787 494 E N -0.454 119.724 120.200 -0.037 0.000 2.130 494 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 494 E C 0.287 176.826 176.600 -0.102 0.000 0.998 494 E CA 0.671 57.036 56.400 -0.057 0.000 0.806 494 E CB -0.241 29.417 29.700 -0.071 0.000 0.738 494 E HN 0.210 nan 8.360 nan 0.000 0.459 495 L N 1.141 122.290 121.223 -0.124 0.000 2.325 495 L HA 0.274 4.614 4.340 -0.000 0.000 0.279 495 L C -0.173 176.712 176.870 0.025 0.000 1.054 495 L CA -0.583 54.146 54.840 -0.184 0.000 0.804 495 L CB 1.886 43.736 42.059 -0.350 0.000 1.200 495 L HN -0.115 nan 8.230 nan 0.000 0.436 496 T N 0.628 115.186 114.554 0.007 0.000 2.771 496 T HA 0.353 4.703 4.350 -0.000 0.000 0.281 496 T C -0.934 173.850 174.700 0.140 0.000 0.982 496 T CA -0.350 61.817 62.100 0.112 0.000 0.978 496 T CB 0.528 69.433 68.868 0.063 0.000 0.930 496 T HN 0.245 nan 8.240 nan 0.000 0.447 497 W N 1.998 123.280 121.300 -0.030 0.000 2.469 497 W HA 0.546 5.206 4.660 -0.000 0.000 0.320 497 W C 0.491 177.014 176.519 0.006 0.000 1.086 497 W CA -0.864 56.477 57.345 -0.008 0.000 1.211 497 W CB 0.776 30.223 29.460 -0.022 0.000 1.298 497 W HN 0.565 nan 8.180 nan 0.000 0.525 498 E N 2.530 122.847 120.200 0.196 0.000 2.283 498 E HA 0.269 4.619 4.350 -0.000 0.000 0.258 498 E C -0.660 175.971 176.600 0.052 0.000 0.893 498 E CA -1.104 55.361 56.400 0.109 0.000 0.798 498 E CB 0.862 30.604 29.700 0.071 0.000 1.242 498 E HN 0.233 nan 8.360 nan 0.000 0.414 499 R N 3.636 124.174 120.500 0.063 0.000 2.413 499 R HA 0.041 4.381 4.340 -0.000 0.000 0.333 499 R C 0.613 176.882 176.300 -0.051 0.000 1.074 499 R CA 0.349 56.461 56.100 0.020 0.000 0.982 499 R CB 0.118 30.441 30.300 0.039 0.000 0.981 499 R HN 0.437 nan 8.270 nan 0.000 0.452 500 V N 1.402 121.237 119.914 -0.131 0.000 3.644 500 V HA 0.409 4.529 4.120 -0.000 0.000 0.267 500 V C 0.657 176.686 176.094 -0.108 0.000 1.277 500 V CA 0.263 62.456 62.300 -0.178 0.000 1.096 500 V CB -0.491 31.083 31.823 -0.414 0.000 0.828 500 V HN 0.632 nan 8.190 nan 0.000 0.446 501 R N -0.507 119.950 120.500 -0.072 0.000 2.712 501 R HA 0.402 4.742 4.340 -0.000 0.000 0.272 501 R C -0.802 175.489 176.300 -0.016 0.000 1.032 501 R CA 0.042 56.120 56.100 -0.037 0.000 0.874 501 R CB 1.610 31.890 30.300 -0.034 0.000 1.256 501 R HN 0.192 nan 8.270 nan 0.000 0.468 502 S N 1.760 117.456 115.700 -0.006 0.000 2.544 502 S HA -0.013 4.457 4.470 -0.000 0.000 0.290 502 S C -0.161 174.446 174.600 0.012 0.000 1.276 502 S CA 0.799 59.001 58.200 0.003 0.000 1.075 502 S CB 0.272 63.473 63.200 0.003 0.000 0.849 502 S HN 0.594 nan 8.310 nan 0.000 0.494 503 Q N 0.224 120.037 119.800 0.021 0.000 2.489 503 Q HA -0.153 4.187 4.340 -0.000 0.000 0.259 503 Q C -0.827 175.198 176.000 0.041 0.000 0.934 503 Q CA 0.875 56.699 55.803 0.034 0.000 1.131 503 Q CB -2.534 26.222 28.738 0.030 0.000 1.472 503 Q HN 0.540 nan 8.270 nan 0.000 0.560 504 V N 1.080 121.013 119.914 0.031 0.000 2.482 504 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 504 V C -0.166 175.938 176.094 0.016 0.000 1.026 504 V CA -0.758 61.558 62.300 0.026 0.000 0.856 504 V CB 2.338 34.162 31.823 0.002 0.000 1.001 504 V HN -0.004 nan 8.190 nan 0.000 0.424 505 D N 1.940 122.368 120.400 0.048 0.000 2.256 505 D HA 0.410 5.050 4.640 -0.000 0.000 0.246 505 D C -0.475 175.861 176.300 0.059 0.000 1.042 505 D CA -0.396 53.627 54.000 0.038 0.000 0.841 505 D CB 1.759 42.613 40.800 0.091 0.000 1.223 505 D HN 0.612 nan 8.370 nan 0.000 0.470 506 H N 0.209 119.236 119.070 -0.073 0.000 2.562 506 H HA 0.371 4.927 4.556 -0.000 0.000 0.314 506 H C -0.364 174.831 175.328 -0.222 0.000 1.079 506 H CA -0.711 55.276 56.048 -0.102 0.000 1.349 506 H CB 1.517 31.258 29.762 -0.035 0.000 1.432 506 H HN -0.022 nan 8.280 nan 0.000 0.479 507 V N 6.576 126.378 119.914 -0.186 0.000 2.357 507 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 507 V C 0.076 176.114 176.094 -0.093 0.000 1.018 507 V CA -0.468 61.572 62.300 -0.433 0.000 0.841 507 V CB 1.081 32.448 31.823 -0.760 0.000 0.991 507 V HN 0.614 nan 8.190 nan 0.000 0.437 508 I N 3.832 124.352 120.570 -0.085 0.000 2.433 508 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 508 I C -0.275 175.890 176.117 0.080 0.000 1.001 508 I CA -0.439 60.927 61.300 0.111 0.000 1.119 508 I CB 1.851 39.899 38.000 0.080 0.000 1.289 508 I HN 0.495 nan 8.210 nan 0.000 0.438 509 W N 5.714 126.993 121.300 -0.035 0.000 2.359 509 W HA 0.252 4.912 4.660 -0.000 0.000 0.344 509 W C -1.573 174.944 176.519 -0.003 0.000 1.170 509 W CA -1.325 56.011 57.345 -0.014 0.000 1.296 509 W CB 1.115 30.563 29.460 -0.020 0.000 1.197 509 W HN 0.301 nan 8.180 nan 0.000 0.618 510 P HA -0.243 nan 4.420 nan 0.000 0.217 510 P C 0.955 178.327 177.300 0.119 0.000 1.151 510 P CA 2.106 65.279 63.100 0.122 0.000 0.849 510 P CB 0.029 31.791 31.700 0.103 0.000 0.787 511 D N -2.082 118.405 120.400 0.145 0.000 2.363 511 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 511 D C 1.435 177.778 176.300 0.071 0.000 1.020 511 D CA 0.910 54.962 54.000 0.086 0.000 0.892 511 D CB -0.858 39.977 40.800 0.058 0.000 0.900 511 D HN 0.283 nan 8.370 nan 0.000 0.531 512 G N 0.345 109.208 108.800 0.104 0.000 2.194 512 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 512 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 512 G C 0.254 175.193 174.900 0.064 0.000 0.987 512 G CA 0.109 45.255 45.100 0.076 0.000 0.635 512 G HN 0.558 nan 8.290 nan 0.000 0.520 513 K N 0.903 121.338 120.400 0.058 0.000 2.448 513 K HA 0.348 4.668 4.320 -0.000 0.000 0.278 513 K C 0.507 177.159 176.600 0.086 0.000 1.009 513 K CA -0.062 56.209 56.287 -0.027 0.000 0.995 513 K CB 0.287 32.654 32.500 -0.222 0.000 0.917 513 K HN 0.482 nan 8.250 nan 0.000 0.481 514 R N 3.775 124.272 120.500 -0.005 0.000 2.750 514 R HA 0.442 4.782 4.340 -0.000 0.000 0.281 514 R C -1.395 174.880 176.300 -0.042 0.000 0.972 514 R CA -0.747 55.365 56.100 0.019 0.000 0.912 514 R CB 0.972 31.212 30.300 -0.100 0.000 1.187 514 R HN 0.456 nan 8.270 nan 0.000 0.464 515 I N 3.030 123.621 120.570 0.036 0.000 2.569 515 I HA 0.301 4.471 4.170 -0.000 0.000 0.296 515 I C -0.918 175.172 176.117 -0.046 0.000 1.028 515 I CA -0.756 60.548 61.300 0.006 0.000 1.082 515 I CB 2.483 40.572 38.000 0.149 0.000 1.264 515 I HN 0.365 nan 8.210 nan 0.000 0.429 516 V N 6.791 126.682 119.914 -0.038 0.000 2.311 516 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 516 V C -0.452 175.659 176.094 0.028 0.000 1.022 516 V CA -0.679 61.641 62.300 0.032 0.000 0.830 516 V CB 1.088 32.938 31.823 0.045 0.000 1.012 516 V HN 0.424 nan 8.190 nan 0.000 0.452 517 L N 7.069 128.296 121.223 0.008 0.000 2.282 517 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 517 L C -0.447 176.448 176.870 0.042 0.000 1.033 517 L CA 0.143 54.984 54.840 0.002 0.000 0.807 517 L CB 1.096 43.110 42.059 -0.075 0.000 1.209 517 L HN 0.482 nan 8.230 nan 0.000 0.423 518 L N 6.359 127.612 121.223 0.052 0.000 2.309 518 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 518 L C 1.207 178.115 176.870 0.063 0.000 1.036 518 L CA -0.621 54.253 54.840 0.057 0.000 0.806 518 L CB 1.381 43.471 42.059 0.053 0.000 1.220 518 L HN 0.903 nan 8.230 nan 0.000 0.429 519 A N 2.260 125.118 122.820 0.062 0.000 2.799 519 A HA -0.255 4.065 4.320 -0.000 0.000 0.287 519 A C 0.880 178.509 177.584 0.075 0.000 1.484 519 A CA 1.275 53.347 52.037 0.059 0.000 0.813 519 A CB -1.991 17.035 19.000 0.044 0.000 1.009 519 A HN 1.002 nan 8.150 nan 0.000 0.545 520 E N -3.349 116.920 120.200 0.115 0.000 2.494 520 E HA -0.227 4.123 4.350 -0.000 0.000 0.249 520 E C 1.265 177.935 176.600 0.116 0.000 1.184 520 E CA 1.225 57.721 56.400 0.161 0.000 0.727 520 E CB -2.047 27.739 29.700 0.143 0.000 1.281 520 E HN 2.466 nan 8.360 nan 0.000 0.405 521 G N -0.147 108.705 108.800 0.087 0.000 2.155 521 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.257 521 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.257 521 G C 0.395 175.317 174.900 0.036 0.000 0.983 521 G CA 0.760 45.899 45.100 0.064 0.000 0.676 521 G HN 0.331 nan 8.290 nan 0.000 0.528 522 R N -1.128 119.392 120.500 0.034 0.000 2.652 522 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 522 R C 0.473 176.786 176.300 0.022 0.000 1.162 522 R CA -0.976 55.134 56.100 0.016 0.000 1.199 522 R CB 0.198 30.507 30.300 0.015 0.000 1.166 522 R HN 0.085 nan 8.270 nan 0.000 0.597 523 L N 2.251 123.485 121.223 0.019 0.000 2.615 523 L HA -0.095 4.245 4.340 -0.000 0.000 0.271 523 L C 1.352 178.240 176.870 0.030 0.000 1.183 523 L CA 0.631 55.487 54.840 0.028 0.000 0.933 523 L CB -0.025 42.052 42.059 0.030 0.000 1.199 523 L HN 0.572 nan 8.230 nan 0.000 0.487 524 L N 4.495 125.738 121.223 0.034 0.000 2.012 524 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 524 L C 2.244 179.136 176.870 0.035 0.000 1.073 524 L CA 1.840 56.702 54.840 0.037 0.000 0.748 524 L CB -0.635 41.449 42.059 0.041 0.000 0.891 524 L HN 0.952 nan 8.230 nan 0.000 0.431 525 N N -0.719 118.002 118.700 0.035 0.000 2.244 525 N HA -0.206 4.534 4.740 -0.000 0.000 0.183 525 N C 1.741 177.270 175.510 0.031 0.000 1.016 525 N CA 1.471 54.542 53.050 0.035 0.000 0.866 525 N CB -0.708 37.801 38.487 0.037 0.000 0.980 525 N HN 0.347 nan 8.380 nan 0.000 0.430 526 L N 0.733 121.972 121.223 0.027 0.000 2.201 526 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 526 L C 1.814 178.693 176.870 0.015 0.000 1.105 526 L CA 1.036 55.888 54.840 0.020 0.000 0.775 526 L CB -0.784 41.287 42.059 0.020 0.000 0.913 526 L HN 0.222 nan 8.230 nan 0.000 0.440 527 S N -1.927 113.784 115.700 0.019 0.000 2.483 527 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 527 S C 1.427 176.038 174.600 0.019 0.000 1.030 527 S CA 0.119 58.328 58.200 0.015 0.000 0.925 527 S CB 0.242 63.453 63.200 0.018 0.000 0.795 527 S HN 0.436 nan 8.310 nan 0.000 0.511 528 C N 1.053 120.368 119.300 0.026 0.000 3.115 528 C HA 0.656 5.116 4.460 -0.000 0.000 0.277 528 C C 0.769 175.780 174.990 0.034 0.000 1.460 528 C CA -0.669 58.367 59.018 0.030 0.000 1.789 528 C CB -1.055 26.706 27.740 0.036 0.000 2.674 528 C HN 0.370 nan 8.230 nan 0.000 0.582 529 S N -0.521 115.198 115.700 0.032 0.000 2.656 529 S HA 0.702 5.172 4.470 -0.000 0.000 0.273 529 S C -1.038 173.581 174.600 0.031 0.000 1.168 529 S CA -0.026 58.196 58.200 0.036 0.000 0.817 529 S CB 1.717 64.943 63.200 0.043 0.000 1.146 529 S HN 0.251 nan 8.310 nan 0.000 0.475 530 T N 1.604 116.180 114.554 0.035 0.000 2.841 530 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 530 T C -0.767 173.958 174.700 0.042 0.000 1.000 530 T CA -0.420 61.699 62.100 0.030 0.000 0.977 530 T CB 1.427 70.312 68.868 0.028 0.000 0.979 530 T HN 0.433 nan 8.240 nan 0.000 0.446 531 V N 5.645 125.580 119.914 0.036 0.000 2.479 531 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 531 V C -1.838 174.290 176.094 0.057 0.000 1.031 531 V CA -1.313 61.018 62.300 0.051 0.000 1.038 531 V CB -0.179 31.665 31.823 0.035 0.000 0.981 531 V HN 0.730 nan 8.190 nan 0.000 0.478 532 P HA 0.126 nan 4.420 nan 0.000 0.269 532 P C 1.122 178.472 177.300 0.084 0.000 1.209 532 P CA 0.009 63.165 63.100 0.094 0.000 0.776 532 P CB 0.466 32.248 31.700 0.136 0.000 0.876 533 T N 1.301 115.895 114.554 0.068 0.000 2.759 533 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 533 T C 1.306 176.031 174.700 0.041 0.000 1.042 533 T CA 1.170 63.292 62.100 0.037 0.000 1.140 533 T CB -0.820 68.063 68.868 0.025 0.000 0.864 533 T HN 0.381 nan 8.240 nan 0.000 0.455 534 F N 1.896 121.814 119.950 -0.053 0.000 2.087 534 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 534 F C 2.193 177.875 175.800 -0.196 0.000 1.100 534 F CA 1.161 59.107 58.000 -0.090 0.000 1.226 534 F CB -0.489 38.462 39.000 -0.080 0.000 0.983 534 F HN -0.051 nan 8.300 nan 0.000 0.479 535 V N 0.656 120.546 119.914 -0.039 0.000 2.427 535 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 535 V C 2.389 178.372 176.094 -0.185 0.000 1.051 535 V CA 1.890 64.086 62.300 -0.173 0.000 1.048 535 V CB -0.757 31.092 31.823 0.042 0.000 0.666 535 V HN 0.384 nan 8.190 nan 0.000 0.456 536 L N 0.015 121.175 121.223 -0.103 0.000 2.141 536 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 536 L C 2.675 179.473 176.870 -0.121 0.000 1.094 536 L CA 1.631 56.422 54.840 -0.082 0.000 0.763 536 L CB -0.670 41.363 42.059 -0.044 0.000 0.908 536 L HN 0.394 nan 8.230 nan 0.000 0.437 537 S N 0.294 115.889 115.700 -0.175 0.000 2.368 537 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 537 S C 2.067 176.570 174.600 -0.162 0.000 1.029 537 S CA 0.748 58.873 58.200 -0.126 0.000 0.988 537 S CB -0.054 63.095 63.200 -0.085 0.000 0.838 537 S HN 0.222 nan 8.310 nan 0.000 0.462 538 I N 1.795 122.057 120.570 -0.514 0.000 2.151 538 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 538 I C 2.501 178.489 176.117 -0.215 0.000 1.080 538 I CA 1.720 62.678 61.300 -0.570 0.000 1.339 538 I CB -2.059 35.532 38.000 -0.680 0.000 1.039 538 I HN 0.368 nan 8.210 nan 0.000 0.409 539 T N 1.291 115.754 114.554 -0.151 0.000 2.674 539 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 539 T C 2.038 176.724 174.700 -0.024 0.000 1.039 539 T CA 1.741 63.808 62.100 -0.054 0.000 1.150 539 T CB -0.349 68.505 68.868 -0.022 0.000 0.864 539 T HN 0.476 nan 8.240 nan 0.000 0.427 540 A N 1.131 123.933 122.820 -0.031 0.000 1.933 540 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 540 A C 2.537 180.116 177.584 -0.009 0.000 1.175 540 A CA 2.004 54.035 52.037 -0.010 0.000 0.628 540 A CB -1.155 17.828 19.000 -0.029 0.000 0.814 540 A HN 0.492 nan 8.150 nan 0.000 0.444 541 T N -0.066 114.478 114.554 -0.017 0.000 2.737 541 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 541 T C 2.036 176.735 174.700 -0.001 0.000 1.038 541 T CA 1.909 64.001 62.100 -0.013 0.000 1.144 541 T CB -0.654 68.236 68.868 0.038 0.000 0.866 541 T HN 0.562 nan 8.240 nan 0.000 0.434 542 T N 2.597 117.152 114.554 0.003 0.000 2.665 542 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 542 T C 2.146 176.866 174.700 0.034 0.000 1.035 542 T CA 1.487 63.600 62.100 0.022 0.000 1.151 542 T CB -0.425 68.454 68.868 0.019 0.000 0.862 542 T HN 0.497 nan 8.240 nan 0.000 0.438 543 Q N 0.604 120.424 119.800 0.034 0.000 2.050 543 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 543 Q C 2.806 178.839 176.000 0.054 0.000 0.980 543 Q CA 1.427 57.259 55.803 0.049 0.000 0.840 543 Q CB -0.405 28.373 28.738 0.066 0.000 0.898 543 Q HN 0.579 nan 8.270 nan 0.000 0.424 544 A N 0.997 123.845 122.820 0.047 0.000 1.883 544 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 544 A C 2.086 179.704 177.584 0.057 0.000 1.186 544 A CA 1.376 53.442 52.037 0.048 0.000 0.624 544 A CB -0.789 18.225 19.000 0.023 0.000 0.822 544 A HN 0.306 nan 8.150 nan 0.000 0.444 545 L N -1.027 120.231 121.223 0.058 0.000 2.141 545 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 545 L C 3.054 179.969 176.870 0.075 0.000 1.094 545 L CA 0.858 55.751 54.840 0.088 0.000 0.763 545 L CB -0.508 41.619 42.059 0.113 0.000 0.908 545 L HN 0.446 nan 8.230 nan 0.000 0.437 546 A N 0.254 123.105 122.820 0.052 0.000 1.898 546 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 546 A C 2.247 179.839 177.584 0.014 0.000 1.181 546 A CA 1.272 53.321 52.037 0.021 0.000 0.620 546 A CB -0.616 18.390 19.000 0.010 0.000 0.819 546 A HN 0.330 nan 8.150 nan 0.000 0.442 547 L N -0.208 121.038 121.223 0.038 0.000 2.046 547 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 547 L C 2.412 179.337 176.870 0.091 0.000 1.077 547 L CA 0.820 55.691 54.840 0.052 0.000 0.747 547 L CB -0.510 41.584 42.059 0.060 0.000 0.896 547 L HN 0.314 nan 8.230 nan 0.000 0.432 548 I N 0.034 120.661 120.570 0.095 0.000 2.142 548 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 548 I C 2.613 178.810 176.117 0.132 0.000 1.078 548 I CA 1.569 62.946 61.300 0.128 0.000 1.343 548 I CB -1.111 36.957 38.000 0.114 0.000 1.046 548 I HN 0.331 nan 8.210 nan 0.000 0.405 549 E N 1.584 121.840 120.200 0.093 0.000 2.031 549 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 549 E C 2.306 178.949 176.600 0.071 0.000 0.994 549 E CA 1.481 57.933 56.400 0.086 0.000 0.800 549 E CB -0.465 29.279 29.700 0.072 0.000 0.752 549 E HN 0.442 nan 8.360 nan 0.000 0.447 550 L N -0.456 120.757 121.223 -0.016 0.000 2.046 550 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 550 L C 2.445 179.340 176.870 0.041 0.000 1.077 550 L CA 1.477 56.268 54.840 -0.081 0.000 0.747 550 L CB -0.551 41.417 42.059 -0.151 0.000 0.896 550 L HN 0.286 nan 8.230 nan 0.000 0.432 551 Y N 0.884 121.171 120.300 -0.022 0.000 2.224 551 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 551 Y C 2.198 178.101 175.900 0.006 0.000 1.146 551 Y CA 1.484 59.578 58.100 -0.010 0.000 1.182 551 Y CB -0.071 38.388 38.460 -0.002 0.000 0.983 551 Y HN 0.208 nan 8.280 nan 0.000 0.524 552 N N 0.299 118.963 118.700 -0.060 0.000 2.236 552 N HA 0.192 4.932 4.740 -0.000 0.000 0.196 552 N C 0.066 175.529 175.510 -0.079 0.000 1.114 552 N CA 0.590 53.568 53.050 -0.120 0.000 0.859 552 N CB 0.100 38.599 38.487 0.021 0.000 0.982 552 N HN 0.208 nan 8.380 nan 0.000 0.493 553 A N 2.666 125.473 122.820 -0.022 0.000 2.445 553 A HA 0.296 4.616 4.320 -0.000 0.000 0.242 553 A C -1.839 175.709 177.584 -0.060 0.000 1.075 553 A CA -0.698 51.346 52.037 0.011 0.000 0.777 553 A CB -0.211 18.893 19.000 0.173 0.000 1.013 553 A HN 0.025 nan 8.150 nan 0.000 0.493 554 P HA 0.140 nan 4.420 nan 0.000 0.274 554 P C -0.172 177.073 177.300 -0.091 0.000 1.231 554 P CA -0.478 62.569 63.100 -0.087 0.000 0.790 554 P CB 0.428 32.077 31.700 -0.085 0.000 0.951 555 E N 1.015 121.170 120.200 -0.076 0.000 2.708 555 E HA 0.010 4.360 4.350 -0.000 0.000 0.260 555 E C 0.960 177.517 176.600 -0.073 0.000 0.937 555 E CA 1.000 57.362 56.400 -0.064 0.000 0.953 555 E CB -0.733 28.936 29.700 -0.052 0.000 0.915 555 E HN 0.810 nan 8.360 nan 0.000 0.487 556 G N 4.431 113.192 108.800 -0.066 0.000 2.217 556 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.246 556 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.246 556 G C 1.013 175.834 174.900 -0.132 0.000 0.990 556 G CA 0.516 45.574 45.100 -0.070 0.000 0.627 556 G HN 0.665 nan 8.290 nan 0.000 0.522 557 R N -0.569 119.795 120.500 -0.228 0.000 2.066 557 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 557 R C 0.181 176.070 176.300 -0.685 0.000 1.131 557 R CA 1.261 57.072 56.100 -0.481 0.000 0.955 557 R CB -0.094 29.816 30.300 -0.651 0.000 0.851 557 R HN 0.383 nan 8.270 nan 0.000 0.432 558 Y N 1.191 121.361 120.300 -0.216 0.000 2.356 558 Y HA 0.333 4.882 4.550 -0.000 0.000 0.334 558 Y C -0.083 175.796 175.900 -0.035 0.000 0.958 558 Y CA -0.835 57.069 58.100 -0.327 0.000 1.196 558 Y CB 1.463 39.678 38.460 -0.409 0.000 1.137 558 Y HN -0.108 nan 8.280 nan 0.000 0.485 559 K N 1.195 121.772 120.400 0.296 0.000 2.583 559 K HA 0.266 4.586 4.320 -0.000 0.000 0.266 559 K C -0.319 176.440 176.600 0.264 0.000 1.037 559 K CA -0.757 55.674 56.287 0.239 0.000 0.996 559 K CB 0.367 32.997 32.500 0.216 0.000 1.307 559 K HN 0.543 nan 8.250 nan 0.000 0.502 560 Q N 1.249 121.146 119.800 0.162 0.000 2.566 560 Q HA 0.154 4.494 4.340 -0.000 0.000 0.221 560 Q C -1.291 174.767 176.000 0.096 0.000 1.195 560 Q CA 0.008 55.884 55.803 0.122 0.000 0.967 560 Q CB 0.463 29.252 28.738 0.084 0.000 1.337 560 Q HN 0.337 nan 8.270 nan 0.000 0.553 561 D N -0.259 120.205 120.400 0.107 0.000 2.764 561 D HA 0.178 4.818 4.640 -0.000 0.000 0.293 561 D C -1.446 174.797 176.300 -0.096 0.000 1.287 561 D CA -0.567 53.411 54.000 -0.035 0.000 0.768 561 D CB 1.530 42.245 40.800 -0.141 0.000 1.288 561 D HN 0.066 nan 8.370 nan 0.000 0.426 562 V N 2.514 122.284 119.914 -0.241 0.000 2.432 562 V HA 0.373 4.493 4.120 -0.000 0.000 0.271 562 V C -0.491 175.428 176.094 -0.291 0.000 1.046 562 V CA 0.016 62.160 62.300 -0.259 0.000 0.945 562 V CB 0.158 31.638 31.823 -0.571 0.000 0.992 562 V HN 0.382 nan 8.190 nan 0.000 0.471 563 Y N 3.949 124.244 120.300 -0.008 0.000 2.487 563 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 563 Y C 0.020 175.946 175.900 0.043 0.000 1.076 563 Y CA -1.041 57.093 58.100 0.056 0.000 1.115 563 Y CB 1.537 40.051 38.460 0.091 0.000 1.235 563 Y HN 0.363 nan 8.280 nan 0.000 0.468 564 L N 2.045 123.411 121.223 0.239 0.000 2.421 564 L HA 0.280 4.620 4.340 -0.000 0.000 0.263 564 L C -0.435 176.531 176.870 0.159 0.000 1.122 564 L CA -0.505 54.436 54.840 0.167 0.000 0.804 564 L CB 0.600 42.745 42.059 0.144 0.000 1.150 564 L HN 0.515 nan 8.230 nan 0.000 0.457 565 L N 5.031 126.321 121.223 0.112 0.000 2.559 565 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 565 L C -2.052 174.885 176.870 0.111 0.000 1.205 565 L CA -0.604 54.293 54.840 0.096 0.000 0.907 565 L CB -0.142 41.966 42.059 0.082 0.000 1.153 565 L HN 0.446 nan 8.230 nan 0.000 0.490 566 P HA 0.036 nan 4.420 nan 0.000 0.266 566 P C -0.054 177.296 177.300 0.083 0.000 1.195 566 P CA -0.239 62.924 63.100 0.105 0.000 0.768 566 P CB 0.652 32.414 31.700 0.103 0.000 0.838 567 K N 4.267 124.707 120.400 0.067 0.000 2.044 567 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 567 K C 1.766 178.394 176.600 0.046 0.000 1.049 567 K CA 1.961 58.283 56.287 0.058 0.000 0.927 567 K CB -0.587 31.935 32.500 0.038 0.000 0.713 567 K HN 0.285 nan 8.250 nan 0.000 0.443 568 K N -0.825 119.580 120.400 0.008 0.000 2.152 568 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 568 K C 1.849 178.491 176.600 0.070 0.000 1.048 568 K CA 1.514 57.789 56.287 -0.020 0.000 0.933 568 K CB -0.012 32.451 32.500 -0.063 0.000 0.721 568 K HN 0.133 nan 8.250 nan 0.000 0.447 569 M N 0.550 120.210 119.600 0.100 0.000 2.334 569 M HA -0.090 4.390 4.480 -0.000 0.000 0.266 569 M C 1.594 177.997 176.300 0.172 0.000 1.082 569 M CA 1.199 56.597 55.300 0.164 0.000 1.141 569 M CB -0.678 32.005 32.600 0.138 0.000 1.380 569 M HN 0.130 nan 8.290 nan 0.000 0.440 570 D N 0.759 121.238 120.400 0.132 0.000 2.144 570 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 570 D C 1.751 178.150 176.300 0.164 0.000 0.984 570 D CA 1.324 55.402 54.000 0.130 0.000 0.834 570 D CB 0.155 41.024 40.800 0.115 0.000 0.955 570 D HN 0.413 nan 8.370 nan 0.000 0.465 571 E N -1.223 119.084 120.200 0.178 0.000 2.077 571 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 571 E C 1.811 178.585 176.600 0.290 0.000 0.989 571 E CA 0.674 57.212 56.400 0.230 0.000 0.800 571 E CB -0.220 29.612 29.700 0.220 0.000 0.746 571 E HN 0.354 nan 8.360 nan 0.000 0.452 572 Y N 1.242 121.609 120.300 0.111 0.000 2.200 572 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 572 Y C 2.074 178.049 175.900 0.125 0.000 1.137 572 Y CA 0.621 58.785 58.100 0.106 0.000 1.163 572 Y CB -0.483 38.021 38.460 0.073 0.000 0.988 572 Y HN -0.175 nan 8.280 nan 0.000 0.518 573 V N 0.470 120.442 119.914 0.097 0.000 2.252 573 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 573 V C 2.732 178.931 176.094 0.175 0.000 1.056 573 V CA 2.145 64.476 62.300 0.053 0.000 1.022 573 V CB -1.697 30.158 31.823 0.053 0.000 0.641 573 V HN 0.503 nan 8.190 nan 0.000 0.445 574 A N -0.870 122.059 122.820 0.182 0.000 1.877 574 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 574 A C 2.559 180.304 177.584 0.268 0.000 1.186 574 A CA 2.392 54.567 52.037 0.229 0.000 0.620 574 A CB -0.949 18.186 19.000 0.225 0.000 0.822 574 A HN 0.480 nan 8.150 nan 0.000 0.443 575 S N -0.493 115.351 115.700 0.241 0.000 2.370 575 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 575 S C 1.843 176.546 174.600 0.171 0.000 1.033 575 S CA 1.495 59.836 58.200 0.235 0.000 1.011 575 S CB -0.516 62.861 63.200 0.294 0.000 0.852 575 S HN 0.478 nan 8.310 nan 0.000 0.457 576 L N 0.045 121.300 121.223 0.053 0.000 2.353 576 L HA -0.067 4.273 4.340 -0.000 0.000 0.220 576 L C 1.818 178.597 176.870 -0.151 0.000 1.133 576 L CA 1.149 55.920 54.840 -0.114 0.000 0.798 576 L CB -0.422 41.425 42.059 -0.353 0.000 0.922 576 L HN 0.407 nan 8.230 nan 0.000 0.445 577 H N -1.567 117.531 119.070 0.047 0.000 2.592 577 H HA 0.099 4.655 4.556 -0.000 0.000 0.265 577 H C 2.041 177.554 175.328 0.309 0.000 0.955 577 H CA 0.134 56.256 56.048 0.123 0.000 1.175 577 H CB 0.302 30.108 29.762 0.073 0.000 1.433 577 H HN 0.148 nan 8.280 nan 0.000 0.537 578 L N 0.689 122.143 121.223 0.385 0.000 2.131 578 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 578 L C -0.615 176.442 176.870 0.311 0.000 1.092 578 L CA 0.934 56.033 54.840 0.433 0.000 0.759 578 L CB -1.049 41.190 42.059 0.299 0.000 0.903 578 L HN 0.251 nan 8.230 nan 0.000 0.435 579 P HA -0.125 nan 4.420 nan 0.000 0.221 579 P C 1.504 178.801 177.300 -0.006 0.000 1.145 579 P CA 1.177 64.332 63.100 0.092 0.000 0.795 579 P CB -0.119 31.612 31.700 0.051 0.000 0.775 580 T N -1.104 113.382 114.554 -0.113 0.000 2.778 580 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 580 T C 0.770 175.169 174.700 -0.502 0.000 1.050 580 T CA 1.346 63.221 62.100 -0.376 0.000 1.137 580 T CB -0.785 67.745 68.868 -0.564 0.000 0.860 580 T HN 0.137 nan 8.240 nan 0.000 0.468 581 F N 0.778 120.742 119.950 0.023 0.000 2.664 581 F HA 0.275 4.801 4.527 -0.000 0.000 0.303 581 F C 0.429 176.199 175.800 -0.049 0.000 1.092 581 F CA -0.849 57.133 58.000 -0.029 0.000 1.305 581 F CB -0.193 38.784 39.000 -0.038 0.000 1.054 581 F HN -0.056 nan 8.300 nan 0.000 0.565 582 D N 0.952 121.396 120.400 0.074 0.000 2.737 582 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 582 D C 0.369 176.575 176.300 -0.157 0.000 1.155 582 D CA 0.892 54.886 54.000 -0.010 0.000 0.667 582 D CB -1.090 39.686 40.800 -0.040 0.000 1.060 582 D HN 0.320 nan 8.370 nan 0.000 0.427 583 A N 0.237 123.065 122.820 0.013 0.000 2.309 583 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 583 A C -0.139 177.487 177.584 0.070 0.000 1.165 583 A CA -0.317 51.711 52.037 -0.015 0.000 0.821 583 A CB 0.663 19.738 19.000 0.124 0.000 1.102 583 A HN 0.369 nan 8.150 nan 0.000 0.500 584 H N 1.361 120.472 119.070 0.068 0.000 2.539 584 H HA 0.443 4.998 4.556 -0.000 0.000 0.332 584 H C -0.892 174.462 175.328 0.044 0.000 1.031 584 H CA -0.838 55.243 56.048 0.056 0.000 1.206 584 H CB 1.756 31.543 29.762 0.041 0.000 1.446 584 H HN 0.572 nan 8.280 nan 0.000 0.496 585 L N 2.838 124.167 121.223 0.177 0.000 2.326 585 L HA 0.231 4.571 4.340 -0.000 0.000 0.278 585 L C 0.093 177.001 176.870 0.064 0.000 1.092 585 L CA 0.041 54.940 54.840 0.099 0.000 0.810 585 L CB 1.252 43.374 42.059 0.104 0.000 1.153 585 L HN 0.612 nan 8.230 nan 0.000 0.439 586 T N 3.868 118.435 114.554 0.022 0.000 2.910 586 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 586 T C -0.437 174.252 174.700 -0.018 0.000 1.015 586 T CA -0.419 61.682 62.100 0.002 0.000 1.094 586 T CB 0.556 69.416 68.868 -0.013 0.000 0.968 586 T HN 0.561 nan 8.240 nan 0.000 0.521 587 E N 1.445 121.645 120.200 -0.001 0.000 2.199 587 E HA 0.382 4.732 4.350 -0.000 0.000 0.269 587 E C -0.524 176.084 176.600 0.013 0.000 0.899 587 E CA -0.646 55.763 56.400 0.014 0.000 0.772 587 E CB 1.644 31.370 29.700 0.043 0.000 1.155 587 E HN 0.440 nan 8.360 nan 0.000 0.408 588 L N 2.783 124.022 121.223 0.026 0.000 2.453 588 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 588 L C 1.033 177.934 176.870 0.051 0.000 1.182 588 L CA -0.059 54.806 54.840 0.041 0.000 0.858 588 L CB 0.116 42.225 42.059 0.084 0.000 1.120 588 L HN 0.664 nan 8.230 nan 0.000 0.474 589 T N -1.892 112.685 114.554 0.038 0.000 2.813 589 T HA 0.030 4.380 4.350 -0.000 0.000 0.297 589 T C 0.863 175.593 174.700 0.049 0.000 1.036 589 T CA -0.809 61.313 62.100 0.036 0.000 1.044 589 T CB 0.906 69.787 68.868 0.021 0.000 0.993 589 T HN 0.524 nan 8.240 nan 0.000 0.535 590 D N 0.141 120.566 120.400 0.042 0.000 2.116 590 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 590 D C 1.844 178.176 176.300 0.054 0.000 0.998 590 D CA 1.653 55.680 54.000 0.046 0.000 0.836 590 D CB -0.252 40.568 40.800 0.034 0.000 0.951 590 D HN 0.899 nan 8.370 nan 0.000 0.449 591 E N 0.608 120.835 120.200 0.044 0.000 2.110 591 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 591 E C 1.912 178.560 176.600 0.080 0.000 0.988 591 E CA 0.971 57.400 56.400 0.048 0.000 0.804 591 E CB 0.087 29.797 29.700 0.017 0.000 0.745 591 E HN 0.346 nan 8.360 nan 0.000 0.458 592 Q N -0.015 119.828 119.800 0.071 0.000 2.079 592 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 592 Q C 2.253 178.348 176.000 0.159 0.000 0.974 592 Q CA 1.270 57.140 55.803 0.112 0.000 0.840 592 Q CB -0.146 28.633 28.738 0.068 0.000 0.898 592 Q HN 0.342 nan 8.270 nan 0.000 0.430 593 A N 1.680 124.573 122.820 0.121 0.000 1.883 593 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 593 A C 2.037 179.686 177.584 0.108 0.000 1.186 593 A CA 1.998 54.108 52.037 0.120 0.000 0.624 593 A CB -0.494 18.569 19.000 0.104 0.000 0.822 593 A HN 0.223 nan 8.150 nan 0.000 0.444 594 K N -1.425 119.037 120.400 0.104 0.000 2.032 594 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 594 K C 1.892 178.563 176.600 0.118 0.000 1.048 594 K CA 1.990 58.332 56.287 0.092 0.000 0.927 594 K CB -0.669 31.882 32.500 0.086 0.000 0.712 594 K HN 0.437 nan 8.250 nan 0.000 0.441 595 Y N 0.870 121.186 120.300 0.026 0.000 2.151 595 Y HA -0.141 4.408 4.550 -0.000 0.000 0.284 595 Y C 1.470 177.387 175.900 0.028 0.000 1.166 595 Y CA 1.863 59.977 58.100 0.024 0.000 1.163 595 Y CB -0.012 38.460 38.460 0.021 0.000 0.974 595 Y HN 0.073 nan 8.280 nan 0.000 0.511 596 L N -0.923 120.332 121.223 0.054 0.000 2.558 596 L HA 0.173 4.513 4.340 -0.000 0.000 0.225 596 L C 1.583 178.438 176.870 -0.024 0.000 1.128 596 L CA 0.632 55.456 54.840 -0.026 0.000 0.868 596 L CB -0.576 41.533 42.059 0.083 0.000 1.006 596 L HN 0.444 nan 8.230 nan 0.000 0.454 597 G N 1.049 109.847 108.800 -0.003 0.000 2.198 597 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 597 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 597 G C -0.134 174.782 174.900 0.027 0.000 1.042 597 G CA 0.014 45.115 45.100 0.002 0.000 0.791 597 G HN 0.236 nan 8.290 nan 0.000 0.502 598 L N -0.479 120.778 121.223 0.057 0.000 2.341 598 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 598 L C 0.394 177.304 176.870 0.067 0.000 1.009 598 L CA -1.302 53.583 54.840 0.074 0.000 0.819 598 L CB 1.625 43.775 42.059 0.152 0.000 1.323 598 L HN 0.152 nan 8.230 nan 0.000 0.425 599 N N 1.220 119.939 118.700 0.032 0.000 2.520 599 N HA 0.052 4.792 4.740 -0.000 0.000 0.273 599 N C 0.589 176.144 175.510 0.075 0.000 1.155 599 N CA 0.109 53.172 53.050 0.022 0.000 0.967 599 N CB 1.427 39.895 38.487 -0.032 0.000 1.092 599 N HN 0.558 nan 8.380 nan 0.000 0.457 600 K N 1.929 122.390 120.400 0.102 0.000 2.160 600 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 600 K C 0.660 177.402 176.600 0.238 0.000 1.047 600 K CA 1.363 57.752 56.287 0.171 0.000 0.930 600 K CB 0.116 32.681 32.500 0.107 0.000 0.720 600 K HN 0.535 nan 8.250 nan 0.000 0.450 601 N N -0.065 118.685 118.700 0.082 0.000 2.336 601 N HA 0.068 4.808 4.740 -0.000 0.000 0.189 601 N C 0.435 175.768 175.510 -0.294 0.000 1.113 601 N CA 0.821 53.880 53.050 0.016 0.000 0.858 601 N CB 1.069 39.537 38.487 -0.033 0.000 0.970 601 N HN 0.289 nan 8.380 nan 0.000 0.471 602 G N 1.743 110.197 108.800 -0.577 0.000 2.710 602 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.668 602 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.668 602 G C -2.989 171.639 174.900 -0.454 0.000 1.320 602 G CA -1.002 43.436 45.100 -1.103 0.000 0.860 602 G HN 0.039 nan 8.290 nan 0.000 0.538 603 P HA 0.416 nan 4.420 nan 0.000 0.271 603 P C 0.272 177.355 177.300 -0.362 0.000 1.218 603 P CA -0.154 62.705 63.100 -0.401 0.000 0.780 603 P CB 0.348 31.960 31.700 -0.147 0.000 0.901 604 F N 0.054 120.032 119.950 0.047 0.000 2.714 604 F HA 0.174 4.701 4.527 -0.000 0.000 0.294 604 F C 1.406 177.230 175.800 0.039 0.000 1.120 604 F CA 0.404 58.430 58.000 0.044 0.000 1.398 604 F CB 0.237 39.267 39.000 0.051 0.000 1.120 604 F HN 0.037 nan 8.300 nan 0.000 0.589 605 K N 0.328 120.830 120.400 0.171 0.000 2.477 605 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 605 K C -2.840 173.802 176.600 0.069 0.000 0.952 605 K CA -1.969 54.387 56.287 0.114 0.000 0.826 605 K CB 1.338 33.909 32.500 0.117 0.000 1.331 605 K HN -0.304 nan 8.250 nan 0.000 0.437 606 P HA 0.200 nan 4.420 nan 0.000 0.269 606 P C -0.606 176.722 177.300 0.048 0.000 1.209 606 P CA 0.237 63.363 63.100 0.043 0.000 0.776 606 P CB 0.397 32.119 31.700 0.036 0.000 0.876 607 N N 0.000 118.728 118.700 0.047 0.000 1.763 607 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 607 N CA 0.000 53.083 53.050 0.055 0.000 0.885 607 N CB 0.000 38.520 38.487 0.054 0.000 1.341 607 N HN 0.000 nan 8.380 nan 0.000 0.667