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 3puq_1_A DATA FIRST_RESID 191 DATA SEQUENCE TPKESDRCGG CGKFTXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXNDFQ DATA SEQUENCE WIGCDSCQTW YHFLCSGLEQ FEYYLYEKFF CPKCVPHTGH SIRYKVVAPH DATA SEQUENCE RYRWYSPNEK HLGIEVGSKT WIEDFITREN TVPSPTDDEV CIVEDGYEFR DATA SEQUENCE REFEKLGGAD NWGKVFMVKD MDGLNMTMPK PGFDLEDVVK IMGSDYEVDT DATA SEQUENCE IDVYNQSTYS MKLDTFRKLF RDTKNRPLLY NFLSLEFSDN NEMKEIAKPP DATA SEQUENCE RFVQEISMVN RLWPDVXXXX XXXXXXXXXY LPEDQRPKVE QFCLAGMAGS DATA SEQUENCE YTDFHVDFGG SSVYYHILKG EKIFYIAAPT EQNFAAYQAH ETSPDTTTWF DATA SEQUENCE GDIANGAVKR VVIKEGQTLL IPAGWIHAVL TPVDSLVFGG NFLHLGNLEM DATA SEQUENCE QMRVYHLENA IRKEIRSEEK FYFPNFELLH WMYMRNVLLE KITEANQEGS DATA SEQUENCE DMREQEKNIW TASQIMKAEM ERWMDRELRL GPEKNAILPT DDKNKIMISV DATA SEQUENCE RKQIEIQTKI QNAKNK 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.284 174.700 -0.694 0.000 1.109 191 T CA 0.000 62.015 62.100 -0.142 0.000 1.349 191 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 192 P HA 0.394 nan 4.420 nan 0.000 0.281 192 P C -0.865 175.918 177.300 -0.862 0.000 1.252 192 P CA -0.469 61.681 63.100 -1.585 0.000 0.778 192 P CB 0.669 31.108 31.700 -2.102 0.000 0.895 193 K N 2.493 122.510 120.400 -0.639 0.000 2.168 193 K HA 0.290 4.618 4.320 0.013 0.000 0.239 193 K C 0.710 177.121 176.600 -0.315 0.000 0.999 193 K CA -0.489 55.571 56.287 -0.378 0.000 0.900 193 K CB 1.219 33.574 32.500 -0.241 0.000 1.111 193 K HN 0.318 nan 8.250 nan 0.000 0.452 194 E N 0.476 120.555 120.200 -0.202 0.000 2.233 194 E HA -0.234 4.124 4.350 0.013 0.000 0.210 194 E C 1.330 177.858 176.600 -0.120 0.000 1.046 194 E CA 2.098 58.414 56.400 -0.139 0.000 0.844 194 E CB -0.038 29.589 29.700 -0.121 0.000 0.741 194 E HN 0.604 nan 8.360 nan 0.000 0.465 195 S N 0.341 115.965 115.700 -0.126 0.000 2.528 195 S HA -0.040 4.437 4.470 0.013 0.000 0.219 195 S C -0.050 174.618 174.600 0.114 0.000 0.985 195 S CA -0.016 58.133 58.200 -0.086 0.000 0.914 195 S CB 0.079 63.225 63.200 -0.089 0.000 0.776 195 S HN 0.274 nan 8.310 nan 0.000 0.526 196 D N 2.215 122.632 120.400 0.027 0.000 2.264 196 D HA 0.134 4.781 4.640 0.013 0.000 0.249 196 D C 0.130 176.447 176.300 0.028 0.000 1.070 196 D CA -0.518 53.499 54.000 0.028 0.000 0.912 196 D CB 0.792 41.508 40.800 -0.141 0.000 1.193 196 D HN 0.246 nan 8.370 nan 0.000 0.427 197 R N 0.556 121.011 120.500 -0.075 0.000 2.312 197 R HA 0.318 4.666 4.340 0.013 0.000 0.311 197 R C -0.399 175.803 176.300 -0.163 0.000 1.004 197 R CA -0.743 55.118 56.100 -0.398 0.000 0.902 197 R CB 0.865 30.936 30.300 -0.381 0.000 1.073 197 R HN 0.512 nan 8.270 nan 0.000 0.457 198 C N 4.144 123.403 119.300 -0.068 0.000 2.638 198 C HA 0.212 4.679 4.460 0.013 0.000 0.410 198 C C 1.912 176.783 174.990 -0.198 0.000 1.404 198 C CA 0.352 59.343 59.018 -0.045 0.000 1.651 198 C CB -0.646 26.981 27.740 -0.189 0.000 2.495 198 C HN 0.987 nan 8.230 nan 0.000 0.606 199 G N 4.308 112.837 108.800 -0.452 0.000 2.708 199 G HA2 0.173 4.141 3.960 0.013 0.000 0.210 199 G HA3 0.173 4.141 3.960 0.013 0.000 0.210 199 G C 1.188 176.086 174.900 -0.004 0.000 1.141 199 G CA 0.829 45.717 45.100 -0.353 0.000 0.788 199 G HN 1.043 nan 8.290 nan 0.000 0.531 200 G N 0.174 109.035 108.800 0.101 0.000 2.641 200 G HA2 -0.083 3.884 3.960 0.013 0.000 0.211 200 G HA3 -0.083 3.884 3.960 0.013 0.000 0.211 200 G C 1.852 176.813 174.900 0.101 0.000 1.190 200 G CA 1.252 46.468 45.100 0.193 0.000 0.842 200 G HN 0.663 nan 8.290 nan 0.000 0.585 201 C N -0.458 118.899 119.300 0.095 0.000 2.780 201 C HA 0.562 5.029 4.460 0.013 0.000 0.267 201 C C 2.317 177.325 174.990 0.030 0.000 1.266 201 C CA 0.276 59.344 59.018 0.084 0.000 1.709 201 C CB -0.220 27.603 27.740 0.139 0.000 1.975 201 C HN 1.292 nan 8.230 nan 0.000 0.582 202 G N 1.212 109.988 108.800 -0.039 0.000 2.196 202 G HA2 -0.264 3.704 3.960 0.013 0.000 0.268 202 G HA3 -0.264 3.704 3.960 0.013 0.000 0.268 202 G C 0.170 174.922 174.900 -0.247 0.000 0.975 202 G CA 0.679 45.684 45.100 -0.158 0.000 0.648 202 G HN 0.731 nan 8.290 nan 0.000 0.538 203 K N -0.546 119.818 120.400 -0.059 0.000 2.219 203 K HA 0.508 4.835 4.320 0.013 0.000 0.258 203 K C 0.141 176.719 176.600 -0.037 0.000 1.008 203 K CA -0.075 56.233 56.287 0.035 0.000 0.928 203 K CB 0.423 33.040 32.500 0.195 0.000 0.983 203 K HN 0.126 nan 8.250 nan 0.000 0.484 204 F N 0.058 120.130 119.950 0.204 0.000 2.410 204 F HA 0.145 4.674 4.527 0.004 0.000 0.324 204 F C 1.397 177.371 175.800 0.289 0.000 1.093 204 F CA -0.505 57.605 58.000 0.184 0.000 1.028 204 F CB 0.673 39.716 39.000 0.072 0.000 1.309 204 F HN 0.495 nan 8.300 nan 0.000 0.499 238 D N 0.030 120.461 120.400 0.051 0.000 2.190 238 D HA -0.075 4.572 4.640 0.013 0.000 0.200 238 D C 0.746 176.813 176.300 -0.389 0.000 0.992 238 D CA 1.247 55.143 54.000 -0.174 0.000 0.854 238 D CB -0.086 40.522 40.800 -0.320 0.000 0.936 238 D HN 0.323 nan 8.370 nan 0.000 0.462 239 F N 0.578 120.500 119.950 -0.047 0.000 2.639 239 F HA 0.214 4.748 4.527 0.011 0.000 0.302 239 F C 1.248 176.982 175.800 -0.110 0.000 1.097 239 F CA -0.271 57.628 58.000 -0.167 0.000 1.294 239 F CB 0.233 39.119 39.000 -0.189 0.000 1.027 239 F HN -0.285 nan 8.300 nan 0.000 0.550 240 Q N -1.065 118.818 119.800 0.140 0.000 2.316 240 Q HA 0.226 4.573 4.340 0.013 0.000 0.215 240 Q C -1.064 174.870 176.000 -0.110 0.000 1.020 240 Q CA -0.393 55.518 55.803 0.181 0.000 0.970 240 Q CB 0.963 29.912 28.738 0.353 0.000 1.187 240 Q HN 0.216 nan 8.270 nan 0.000 0.546 241 W N 0.843 122.104 121.300 -0.065 0.000 2.606 241 W HA 0.642 5.308 4.660 0.010 0.000 0.332 241 W C -0.616 175.658 176.519 -0.409 0.000 1.052 241 W CA -0.366 56.865 57.345 -0.189 0.000 1.223 241 W CB 1.078 30.543 29.460 0.007 0.000 1.383 241 W HN 0.394 nan 8.180 nan 0.000 0.524 242 I N 1.835 122.270 120.570 -0.225 0.000 2.647 242 I HA 0.776 4.953 4.170 0.013 0.000 0.295 242 I C -0.154 175.903 176.117 -0.100 0.000 1.078 242 I CA -0.723 60.391 61.300 -0.311 0.000 1.048 242 I CB 1.639 39.114 38.000 -0.876 0.000 1.239 242 I HN 0.484 nan 8.210 nan 0.000 0.421 243 G N 5.091 113.625 108.800 -0.443 0.000 2.416 243 G HA2 0.422 4.389 3.960 0.013 0.000 0.329 243 G HA3 0.422 4.389 3.960 0.013 0.000 0.329 243 G C -1.187 173.612 174.900 -0.168 0.000 1.173 243 G CA -0.455 44.177 45.100 -0.779 0.000 0.929 243 G HN 0.736 nan 8.290 nan 0.000 0.475 244 C N 2.221 121.503 119.300 -0.030 0.000 2.576 244 C HA 0.243 4.711 4.460 0.013 0.000 0.401 244 C C 1.630 176.571 174.990 -0.082 0.000 1.314 244 C CA -0.273 58.740 59.018 -0.009 0.000 1.855 244 C CB -0.039 27.710 27.740 0.015 0.000 2.537 244 C HN 0.908 nan 8.230 nan 0.000 0.578 245 D N 2.535 122.897 120.400 -0.063 0.000 2.350 245 D HA -0.061 4.587 4.640 0.013 0.000 0.216 245 D C 1.858 178.224 176.300 0.111 0.000 0.968 245 D CA 1.556 55.554 54.000 -0.002 0.000 0.894 245 D CB 0.453 41.225 40.800 -0.047 0.000 0.909 245 D HN 0.638 nan 8.370 nan 0.000 0.520 246 S N -1.928 113.860 115.700 0.146 0.000 2.559 246 S HA -0.018 4.459 4.470 0.013 0.000 0.212 246 S C 2.117 176.730 174.600 0.022 0.000 0.994 246 S CA 0.352 58.593 58.200 0.068 0.000 0.903 246 S CB -0.826 62.362 63.200 -0.019 0.000 0.861 246 S HN 0.460 nan 8.310 nan 0.000 0.601 247 C N 1.508 120.816 119.300 0.015 0.000 2.385 247 C HA -0.113 4.355 4.460 0.013 0.000 0.275 247 C C 1.657 176.642 174.990 -0.009 0.000 1.199 247 C CA 1.961 60.988 59.018 0.015 0.000 1.782 247 C CB -1.242 26.520 27.740 0.037 0.000 2.068 247 C HN 0.770 nan 8.230 nan 0.000 0.471 248 Q N -1.617 118.153 119.800 -0.049 0.000 2.324 248 Q HA -0.208 4.140 4.340 0.013 0.000 0.200 248 Q C 0.550 176.452 176.000 -0.164 0.000 0.645 248 Q CA 1.726 57.458 55.803 -0.117 0.000 1.377 248 Q CB -2.596 26.115 28.738 -0.045 0.000 1.486 248 Q HN 0.852 nan 8.270 nan 0.000 0.796 249 T N -1.893 112.608 114.554 -0.088 0.000 2.926 249 T HA 0.284 4.642 4.350 0.013 0.000 0.307 249 T C -0.006 174.579 174.700 -0.191 0.000 1.059 249 T CA -0.245 61.790 62.100 -0.109 0.000 1.122 249 T CB 0.612 69.394 68.868 -0.143 0.000 0.972 249 T HN 0.236 nan 8.240 nan 0.000 0.545 250 W N 2.178 123.383 121.300 -0.158 0.000 2.512 250 W HA 0.618 5.285 4.660 0.010 0.000 0.335 250 W C -0.835 175.648 176.519 -0.060 0.000 1.088 250 W CA -0.625 56.721 57.345 0.001 0.000 1.236 250 W CB 1.133 30.534 29.460 -0.098 0.000 1.307 250 W HN 0.657 nan 8.180 nan 0.000 0.567 251 Y N -0.094 120.495 120.300 0.482 0.000 2.524 251 Y HA 0.285 4.844 4.550 0.016 0.000 0.347 251 Y C -0.107 175.550 175.900 -0.404 0.000 1.005 251 Y CA -1.454 56.688 58.100 0.069 0.000 1.025 251 Y CB 1.379 39.831 38.460 -0.013 0.000 1.275 251 Y HN 0.305 nan 8.280 nan 0.000 0.460 252 H N 1.676 120.408 119.070 -0.563 0.000 2.848 252 H HA 0.035 4.598 4.556 0.012 0.000 0.341 252 H C 0.361 175.402 175.328 -0.478 0.000 1.060 252 H CA 0.268 55.856 56.048 -0.767 0.000 1.444 252 H CB 0.639 30.040 29.762 -0.602 0.000 1.446 252 H HN 0.735 nan 8.280 nan 0.000 0.583 253 F N 1.242 120.931 119.950 -0.434 0.000 2.115 253 F HA -0.271 4.264 4.527 0.014 0.000 0.300 253 F C 2.198 177.716 175.800 -0.470 0.000 1.092 253 F CA 0.924 58.513 58.000 -0.686 0.000 1.245 253 F CB -0.109 38.080 39.000 -1.352 0.000 0.995 253 F HN 0.471 nan 8.300 nan 0.000 0.481 254 L N -0.892 120.202 121.223 -0.214 0.000 2.362 254 L HA -0.157 4.191 4.340 0.013 0.000 0.219 254 L C 1.591 178.419 176.870 -0.071 0.000 1.134 254 L CA 1.447 56.201 54.840 -0.142 0.000 0.807 254 L CB -0.555 41.250 42.059 -0.423 0.000 0.927 254 L HN 0.192 nan 8.230 nan 0.000 0.447 255 C N -1.519 117.754 119.300 -0.044 0.000 2.906 255 C HA 0.186 4.653 4.460 0.013 0.000 0.274 255 C C 2.585 177.607 174.990 0.053 0.000 1.257 255 C CA 0.330 59.380 59.018 0.054 0.000 1.695 255 C CB -1.101 26.727 27.740 0.147 0.000 1.958 255 C HN 0.708 nan 8.230 nan 0.000 0.619 256 S N 0.352 116.014 115.700 -0.063 0.000 2.522 256 S HA 0.262 4.740 4.470 0.013 0.000 0.227 256 S C 1.679 176.199 174.600 -0.133 0.000 0.986 256 S CA 1.267 59.308 58.200 -0.264 0.000 0.929 256 S CB -0.327 62.669 63.200 -0.340 0.000 0.769 256 S HN 0.992 nan 8.310 nan 0.000 0.529 257 G N 0.268 109.050 108.800 -0.029 0.000 2.217 257 G HA2 -0.210 3.758 3.960 0.013 0.000 0.246 257 G HA3 -0.210 3.758 3.960 0.013 0.000 0.246 257 G C -0.125 174.809 174.900 0.057 0.000 0.990 257 G CA 0.146 45.256 45.100 0.017 0.000 0.627 257 G HN 0.464 nan 8.290 nan 0.000 0.522 258 L N 1.866 123.142 121.223 0.088 0.000 2.426 258 L HA 0.460 4.807 4.340 0.013 0.000 0.271 258 L C 0.932 177.842 176.870 0.066 0.000 1.169 258 L CA -0.098 54.806 54.840 0.105 0.000 0.836 258 L CB 0.678 42.855 42.059 0.197 0.000 1.112 258 L HN 0.371 nan 8.230 nan 0.000 0.465 259 E N 1.619 121.743 120.200 -0.127 0.000 2.318 259 E HA 0.066 4.423 4.350 0.013 0.000 0.265 259 E C 0.356 176.591 176.600 -0.609 0.000 1.069 259 E CA -0.411 55.858 56.400 -0.219 0.000 0.893 259 E CB 0.793 30.450 29.700 -0.071 0.000 1.076 259 E HN 0.511 nan 8.360 nan 0.000 0.414 260 Q N 1.592 121.001 119.800 -0.652 0.000 2.135 260 Q HA -0.212 4.136 4.340 0.013 0.000 0.204 260 Q C 1.796 177.220 176.000 -0.961 0.000 0.981 260 Q CA 1.803 56.877 55.803 -1.216 0.000 0.856 260 Q CB -0.170 28.258 28.738 -0.516 0.000 0.902 260 Q HN 0.717 nan 8.270 nan 0.000 0.425 261 F N -0.181 119.462 119.950 -0.512 0.000 2.451 261 F HA 0.016 4.551 4.527 0.013 0.000 0.299 261 F C 1.140 176.674 175.800 -0.443 0.000 1.101 261 F CA 0.885 58.620 58.000 -0.442 0.000 1.436 261 F CB -0.123 38.809 39.000 -0.112 0.000 1.074 261 F HN 0.036 nan 8.300 nan 0.000 0.553 262 E N -0.789 118.717 120.200 -1.156 0.000 2.400 262 E HA -0.076 4.282 4.350 0.013 0.000 0.195 262 E C 1.472 177.768 176.600 -0.507 0.000 1.012 262 E CA 0.097 55.958 56.400 -0.898 0.000 0.875 262 E CB -0.349 28.898 29.700 -0.755 0.000 0.859 262 E HN 0.351 nan 8.360 nan 0.000 0.498 263 Y N 0.534 120.515 120.300 -0.531 0.000 2.132 263 Y HA -0.291 4.267 4.550 0.013 0.000 0.280 263 Y C 2.190 177.856 175.900 -0.390 0.000 1.193 263 Y CA 1.203 58.967 58.100 -0.561 0.000 1.157 263 Y CB -1.216 36.667 38.460 -0.962 0.000 0.966 263 Y HN 0.343 nan 8.280 nan 0.000 0.511 264 Y N -2.063 118.049 120.300 -0.314 0.000 2.457 264 Y HA 0.319 4.877 4.550 0.012 0.000 0.263 264 Y C 1.455 177.201 175.900 -0.257 0.000 1.164 264 Y CA -0.010 57.913 58.100 -0.295 0.000 1.274 264 Y CB -0.745 37.506 38.460 -0.349 0.000 1.097 264 Y HN -0.023 nan 8.280 nan 0.000 0.523 265 L N -0.449 120.318 121.223 -0.760 0.000 2.209 265 L HA 0.005 4.353 4.340 0.013 0.000 0.207 265 L C -0.157 176.498 176.870 -0.357 0.000 1.094 265 L CA 0.378 54.767 54.840 -0.753 0.000 0.790 265 L CB -0.298 41.158 42.059 -1.004 0.000 0.932 265 L HN 0.139 nan 8.230 nan 0.000 0.447 266 Y N -0.064 120.223 120.300 -0.022 0.000 2.341 266 Y HA 0.134 4.691 4.550 0.012 0.000 0.340 266 Y C 1.200 176.903 175.900 -0.328 0.000 0.997 266 Y CA -1.005 57.027 58.100 -0.112 0.000 1.149 266 Y CB 0.982 39.419 38.460 -0.038 0.000 1.171 266 Y HN -0.043 nan 8.280 nan 0.000 0.494 267 E N 2.244 122.110 120.200 -0.557 0.000 2.122 267 E HA 0.003 4.360 4.350 0.013 0.000 0.190 267 E C -0.186 176.204 176.600 -0.350 0.000 0.977 267 E CA 0.685 56.562 56.400 -0.871 0.000 0.820 267 E CB 0.368 29.429 29.700 -1.066 0.000 0.770 267 E HN 0.473 nan 8.360 nan 0.000 0.462 268 K N 0.570 120.799 120.400 -0.286 0.000 2.450 268 K HA 0.205 4.533 4.320 0.013 0.000 0.257 268 K C -1.572 174.714 176.600 -0.524 0.000 0.953 268 K CA -0.558 55.502 56.287 -0.379 0.000 0.844 268 K CB 1.222 33.462 32.500 -0.432 0.000 1.103 268 K HN -0.009 nan 8.250 nan 0.000 0.429 269 F N 4.582 124.182 119.950 -0.583 0.000 2.415 269 F HA 0.458 4.992 4.527 0.011 0.000 0.348 269 F C -1.216 174.217 175.800 -0.611 0.000 1.119 269 F CA -0.700 56.989 58.000 -0.518 0.000 1.069 269 F CB 0.553 39.411 39.000 -0.235 0.000 1.124 269 F HN 0.362 nan 8.300 nan 0.000 0.472 270 F N 6.480 125.899 119.950 -0.885 0.000 2.426 270 F HA 0.346 4.880 4.527 0.012 0.000 0.348 270 F C 0.587 175.607 175.800 -1.300 0.000 1.124 270 F CA -1.164 56.311 58.000 -0.875 0.000 1.008 270 F CB 0.785 39.485 39.000 -0.499 0.000 1.139 270 F HN 0.680 nan 8.300 nan 0.000 0.452 271 C N 3.183 121.883 119.300 -1.001 0.000 2.649 271 C HA 0.265 4.733 4.460 0.013 0.000 0.377 271 C C -1.227 173.548 174.990 -0.360 0.000 1.321 271 C CA -1.180 57.384 59.018 -0.756 0.000 2.368 271 C CB 0.914 28.440 27.740 -0.356 0.000 2.597 271 C HN 0.670 nan 8.230 nan 0.000 0.678 272 P HA -0.101 nan 4.420 nan 0.000 0.218 272 P C 1.350 178.587 177.300 -0.105 0.000 1.148 272 P CA 1.852 64.876 63.100 -0.125 0.000 0.822 272 P CB -0.117 31.542 31.700 -0.068 0.000 0.784 273 K N -1.370 118.987 120.400 -0.072 0.000 2.283 273 K HA -0.050 4.277 4.320 0.013 0.000 0.202 273 K C 1.650 178.172 176.600 -0.131 0.000 1.048 273 K CA 1.149 57.410 56.287 -0.043 0.000 0.948 273 K CB -0.616 31.903 32.500 0.032 0.000 0.742 273 K HN 0.260 nan 8.250 nan 0.000 0.458 274 C N -0.053 119.102 119.300 -0.242 0.000 2.700 274 C HA 0.081 4.548 4.460 0.013 0.000 0.297 274 C C 2.617 177.211 174.990 -0.660 0.000 1.293 274 C CA -0.292 58.426 59.018 -0.500 0.000 1.756 274 C CB -0.208 27.324 27.740 -0.347 0.000 2.210 274 C HN 0.160 nan 8.230 nan 0.000 0.553 275 V N 2.635 122.316 119.914 -0.389 0.000 2.317 275 V HA -0.195 3.933 4.120 0.013 0.000 0.251 275 V C -0.207 175.679 176.094 -0.348 0.000 1.065 275 V CA 2.441 64.544 62.300 -0.329 0.000 1.049 275 V CB -1.638 30.084 31.823 -0.167 0.000 0.651 275 V HN 0.376 nan 8.190 nan 0.000 0.450 276 P HA -0.178 nan 4.420 nan 0.000 0.217 276 P C 1.243 178.457 177.300 -0.144 0.000 1.148 276 P CA 1.927 64.927 63.100 -0.167 0.000 0.834 276 P CB -0.177 31.486 31.700 -0.062 0.000 0.783 277 H N -3.927 115.034 119.070 -0.182 0.000 2.750 277 H HA 0.253 4.816 4.556 0.012 0.000 0.263 277 H C 1.272 176.436 175.328 -0.273 0.000 0.964 277 H CA 1.246 57.178 56.048 -0.194 0.000 1.205 277 H CB -0.664 29.005 29.762 -0.156 0.000 1.454 277 H HN 0.116 nan 8.280 nan 0.000 0.503 278 T N -2.124 112.116 114.554 -0.524 0.000 3.051 278 T HA 0.370 4.727 4.350 0.013 0.000 0.255 278 T C 1.248 175.621 174.700 -0.546 0.000 1.085 278 T CA 0.509 62.197 62.100 -0.687 0.000 1.109 278 T CB 0.015 68.070 68.868 -1.355 0.000 0.921 278 T HN 0.709 nan 8.240 nan 0.000 0.488 279 G N 1.555 110.108 108.800 -0.412 0.000 2.828 279 G HA2 -0.134 3.834 3.960 0.013 0.000 0.463 279 G HA3 -0.134 3.834 3.960 0.013 0.000 0.463 279 G C -0.724 174.049 174.900 -0.210 0.000 1.394 279 G CA -0.568 44.323 45.100 -0.348 0.000 0.862 279 G HN 0.680 nan 8.290 nan 0.000 0.540 280 H N 0.114 119.178 119.070 -0.009 0.000 2.757 280 H HA 0.378 4.941 4.556 0.012 0.000 0.370 280 H C 1.434 176.787 175.328 0.041 0.000 1.172 280 H CA 0.557 56.595 56.048 -0.017 0.000 1.426 280 H CB 0.407 30.139 29.762 -0.051 0.000 1.438 280 H HN 0.620 nan 8.280 nan 0.000 0.612 281 S N 1.070 116.720 115.700 -0.084 0.000 2.559 281 S HA 0.035 4.513 4.470 0.013 0.000 0.282 281 S C 0.671 175.104 174.600 -0.278 0.000 1.336 281 S CA -0.244 57.684 58.200 -0.453 0.000 1.037 281 S CB 0.150 62.782 63.200 -0.946 0.000 0.853 281 S HN 0.296 nan 8.310 nan 0.000 0.523 282 I N 2.919 123.364 120.570 -0.208 0.000 2.321 282 I HA 0.260 4.438 4.170 0.013 0.000 0.291 282 I C 0.738 176.925 176.117 0.116 0.000 0.998 282 I CA -0.312 60.983 61.300 -0.008 0.000 1.227 282 I CB 0.915 38.892 38.000 -0.039 0.000 1.368 282 I HN 0.561 nan 8.210 nan 0.000 0.466 283 R N 4.686 125.336 120.500 0.250 0.000 2.615 283 R HA 0.335 4.682 4.340 0.013 0.000 0.270 283 R C -0.837 175.561 176.300 0.164 0.000 1.081 283 R CA -0.710 55.549 56.100 0.266 0.000 1.154 283 R CB 0.125 30.598 30.300 0.289 0.000 1.063 283 R HN 0.291 nan 8.270 nan 0.000 0.519 284 Y N 1.070 121.489 120.300 0.197 0.000 2.652 284 Y HA -0.064 4.494 4.550 0.012 0.000 0.344 284 Y C 0.880 176.991 175.900 0.351 0.000 1.254 284 Y CA 0.535 58.766 58.100 0.218 0.000 1.480 284 Y CB 0.379 38.913 38.460 0.123 0.000 1.345 284 Y HN 0.214 nan 8.280 nan 0.000 0.617 285 K N 1.810 122.480 120.400 0.450 0.000 2.270 285 K HA 0.209 4.537 4.320 0.013 0.000 0.276 285 K C -0.750 176.147 176.600 0.495 0.000 1.023 285 K CA -0.502 56.005 56.287 0.367 0.000 0.955 285 K CB 0.945 33.591 32.500 0.244 0.000 0.975 285 K HN 0.349 nan 8.250 nan 0.000 0.471 286 V N 3.863 124.017 119.914 0.400 0.000 2.421 286 V HA -0.027 4.101 4.120 0.013 0.000 0.271 286 V C 1.250 177.511 176.094 0.278 0.000 1.031 286 V CA 0.040 62.588 62.300 0.413 0.000 1.032 286 V CB 0.341 32.236 31.823 0.119 0.000 1.009 286 V HN 0.546 nan 8.190 nan 0.000 0.477 287 V N 3.438 123.522 119.914 0.284 0.000 3.570 287 V HA 0.382 4.509 4.120 0.013 0.000 0.257 287 V C 1.078 177.248 176.094 0.128 0.000 1.272 287 V CA 0.731 63.134 62.300 0.172 0.000 1.079 287 V CB 0.438 32.349 31.823 0.146 0.000 0.829 287 V HN 0.824 nan 8.190 nan 0.000 0.454 288 A N 0.687 123.570 122.820 0.106 0.000 3.030 288 A HA 0.657 4.984 4.320 0.013 0.000 0.335 288 A C -1.999 175.569 177.584 -0.027 0.000 1.089 288 A CA -0.991 51.036 52.037 -0.017 0.000 0.807 288 A CB 0.563 19.430 19.000 -0.221 0.000 1.099 288 A HN 0.225 nan 8.150 nan 0.000 0.474 289 P HA -0.170 nan 4.420 nan 0.000 0.225 289 P C 0.896 178.197 177.300 0.003 0.000 1.148 289 P CA 1.311 64.421 63.100 0.017 0.000 0.779 289 P CB -0.111 31.589 31.700 0.000 0.000 0.780 290 H N -2.382 116.668 119.070 -0.034 0.000 2.529 290 H HA 0.306 4.870 4.556 0.013 0.000 0.277 290 H C 0.174 175.441 175.328 -0.102 0.000 1.004 290 H CA -0.120 55.899 56.048 -0.048 0.000 1.167 290 H CB 0.079 29.816 29.762 -0.042 0.000 1.445 290 H HN -0.053 nan 8.280 nan 0.000 0.554 291 R N 0.219 120.472 120.500 -0.412 0.000 2.750 291 R HA 0.191 4.539 4.340 0.013 0.000 0.281 291 R C 0.324 176.533 176.300 -0.152 0.000 0.972 291 R CA -0.883 54.956 56.100 -0.436 0.000 0.912 291 R CB 0.712 30.697 30.300 -0.524 0.000 1.187 291 R HN 0.147 nan 8.270 nan 0.000 0.464 292 Y N 1.022 121.276 120.300 -0.077 0.000 2.165 292 Y HA -0.125 4.433 4.550 0.012 0.000 0.286 292 Y C 1.125 176.970 175.900 -0.091 0.000 1.155 292 Y CA 0.803 58.901 58.100 -0.002 0.000 1.164 292 Y CB 0.117 38.547 38.460 -0.050 0.000 0.978 292 Y HN 0.098 nan 8.280 nan 0.000 0.513 293 R N 2.283 122.657 120.500 -0.210 0.000 3.710 293 R HA -0.032 4.316 4.340 0.013 0.000 0.201 293 R C 0.363 176.122 176.300 -0.901 0.000 1.641 293 R CA -0.164 55.452 56.100 -0.806 0.000 1.390 293 R CB -0.604 29.250 30.300 -0.743 0.000 1.341 293 R HN 0.588 nan 8.270 nan 0.000 0.728 294 W N 1.015 122.084 121.300 -0.385 0.000 2.825 294 W HA -0.123 4.544 4.660 0.013 0.000 0.243 294 W C 0.117 176.552 176.519 -0.139 0.000 1.293 294 W CA 0.080 57.309 57.345 -0.194 0.000 1.403 294 W CB -0.498 28.965 29.460 0.005 0.000 1.134 294 W HN 0.433 nan 8.180 nan 0.000 0.666 295 Y N 0.790 120.830 120.300 -0.434 0.000 2.458 295 Y HA 0.440 4.998 4.550 0.013 0.000 0.256 295 Y C 0.830 176.594 175.900 -0.227 0.000 1.159 295 Y CA -0.564 57.315 58.100 -0.369 0.000 1.261 295 Y CB -1.044 36.837 38.460 -0.965 0.000 1.119 295 Y HN -0.152 nan 8.280 nan 0.000 0.524 296 S N 2.506 117.930 115.700 -0.460 0.000 2.422 296 S HA 0.351 4.829 4.470 0.013 0.000 0.298 296 S C -1.867 172.674 174.600 -0.098 0.000 1.118 296 S CA -1.593 56.467 58.200 -0.234 0.000 1.083 296 S CB 1.134 64.118 63.200 -0.361 0.000 0.971 296 S HN 0.026 nan 8.310 nan 0.000 0.478 297 P HA 0.005 nan 4.420 nan 0.000 0.219 297 P C 0.722 178.051 177.300 0.049 0.000 1.150 297 P CA 0.968 64.095 63.100 0.045 0.000 0.814 297 P CB -0.100 31.644 31.700 0.073 0.000 0.787 298 N N -0.403 118.317 118.700 0.033 0.000 2.513 298 N HA -0.138 4.610 4.740 0.013 0.000 0.187 298 N C 1.177 176.716 175.510 0.049 0.000 1.056 298 N CA 0.675 53.764 53.050 0.064 0.000 0.907 298 N CB -0.130 38.380 38.487 0.037 0.000 0.954 298 N HN 0.320 nan 8.380 nan 0.000 0.445 299 E N -0.375 119.788 120.200 -0.062 0.000 2.526 299 E HA 0.059 4.416 4.350 0.013 0.000 0.208 299 E C 0.869 177.370 176.600 -0.165 0.000 0.997 299 E CA -0.064 56.217 56.400 -0.198 0.000 0.961 299 E CB 0.424 29.962 29.700 -0.270 0.000 1.030 299 E HN 0.306 nan 8.360 nan 0.000 0.483 300 K N 1.141 121.543 120.400 0.004 0.000 2.127 300 K HA -0.201 4.127 4.320 0.013 0.000 0.208 300 K C 2.075 178.799 176.600 0.206 0.000 1.047 300 K CA 1.705 58.070 56.287 0.129 0.000 0.927 300 K CB -0.322 32.266 32.500 0.147 0.000 0.716 300 K HN 0.397 nan 8.250 nan 0.000 0.450 301 H N 0.180 119.308 119.070 0.097 0.000 2.535 301 H HA 0.128 4.692 4.556 0.012 0.000 0.273 301 H C 0.905 176.286 175.328 0.090 0.000 0.983 301 H CA -0.066 56.026 56.048 0.073 0.000 1.238 301 H CB -0.343 29.439 29.762 0.033 0.000 1.412 301 H HN 0.023 nan 8.280 nan 0.000 0.562 302 L N 1.170 122.195 121.223 -0.330 0.000 2.475 302 L HA 0.268 4.615 4.340 0.013 0.000 0.250 302 L C 1.322 178.215 176.870 0.038 0.000 1.224 302 L CA -0.088 54.619 54.840 -0.222 0.000 0.821 302 L CB 0.344 42.213 42.059 -0.317 0.000 1.141 302 L HN 0.206 nan 8.230 nan 0.000 0.494 303 G N -0.023 108.778 108.800 0.003 0.000 2.606 303 G HA2 0.391 4.359 3.960 0.013 0.000 0.252 303 G HA3 0.391 4.359 3.960 0.013 0.000 0.252 303 G C -0.280 174.701 174.900 0.135 0.000 1.206 303 G CA -0.720 44.406 45.100 0.043 0.000 0.861 303 G HN 0.425 nan 8.290 nan 0.000 0.561 304 I N 0.851 121.496 120.570 0.124 0.000 2.517 304 I HA 0.059 4.237 4.170 0.013 0.000 0.285 304 I C 0.506 176.644 176.117 0.036 0.000 1.106 304 I CA 0.367 61.763 61.300 0.160 0.000 1.402 304 I CB 0.532 38.627 38.000 0.158 0.000 1.399 304 I HN 0.425 nan 8.210 nan 0.000 0.535 305 E N 5.349 125.479 120.200 -0.116 0.000 2.249 305 E HA 0.289 4.646 4.350 0.013 0.000 0.280 305 E C -0.704 175.714 176.600 -0.304 0.000 1.016 305 E CA -0.862 55.341 56.400 -0.329 0.000 0.830 305 E CB 2.001 31.164 29.700 -0.894 0.000 1.081 305 E HN 0.306 nan 8.360 nan 0.000 0.395 306 V N 2.861 122.503 119.914 -0.453 0.000 2.557 306 V HA 0.077 4.204 4.120 0.013 0.000 0.301 306 V C 1.393 177.177 176.094 -0.517 0.000 1.026 306 V CA 1.882 63.538 62.300 -1.074 0.000 1.137 306 V CB 0.218 31.571 31.823 -0.783 0.000 0.917 306 V HN 1.121 nan 8.190 nan 0.000 0.484 307 G N 3.751 112.189 108.800 -0.604 0.000 2.213 307 G HA2 -0.249 3.719 3.960 0.013 0.000 0.236 307 G HA3 -0.249 3.719 3.960 0.013 0.000 0.236 307 G C 0.407 175.496 174.900 0.315 0.000 0.991 307 G CA 0.199 45.308 45.100 0.015 0.000 0.629 307 G HN 1.246 nan 8.290 nan 0.000 0.517 308 S N 0.255 116.130 115.700 0.290 0.000 2.584 308 S HA 0.431 4.909 4.470 0.013 0.000 0.270 308 S C 1.426 176.116 174.600 0.151 0.000 1.346 308 S CA 0.742 59.094 58.200 0.253 0.000 1.018 308 S CB 1.794 65.050 63.200 0.092 0.000 0.899 308 S HN 0.630 nan 8.310 nan 0.000 0.542 309 K N 0.849 121.101 120.400 -0.248 0.000 2.044 309 K HA -0.180 4.148 4.320 0.013 0.000 0.210 309 K C 1.916 178.399 176.600 -0.195 0.000 1.049 309 K CA 2.097 57.976 56.287 -0.680 0.000 0.927 309 K CB -1.026 30.708 32.500 -1.277 0.000 0.713 309 K HN 0.767 nan 8.250 nan 0.000 0.443 310 T N 0.070 114.572 114.554 -0.087 0.000 2.708 310 T HA -0.192 4.165 4.350 0.013 0.000 0.266 310 T C 1.165 175.887 174.700 0.037 0.000 1.037 310 T CA 1.591 63.685 62.100 -0.011 0.000 1.146 310 T CB -0.453 68.448 68.868 0.054 0.000 0.865 310 T HN 0.557 nan 8.240 nan 0.000 0.435 311 W N 1.478 122.737 121.300 -0.069 0.000 2.342 311 W HA -0.072 4.596 4.660 0.013 0.000 0.297 311 W C 1.788 178.245 176.519 -0.103 0.000 1.213 311 W CA 0.928 58.219 57.345 -0.090 0.000 1.251 311 W CB -0.373 29.021 29.460 -0.109 0.000 1.136 311 W HN 0.200 nan 8.180 nan 0.000 0.526 312 I N 0.227 120.900 120.570 0.171 0.000 2.286 312 I HA -0.250 3.928 4.170 0.013 0.000 0.245 312 I C 2.207 178.277 176.117 -0.079 0.000 1.104 312 I CA 1.603 62.941 61.300 0.064 0.000 1.397 312 I CB -0.614 37.548 38.000 0.270 0.000 1.072 312 I HN -0.018 nan 8.210 nan 0.000 0.417 313 E N 0.526 120.689 120.200 -0.062 0.000 2.118 313 E HA -0.289 4.069 4.350 0.013 0.000 0.195 313 E C 1.589 178.091 176.600 -0.164 0.000 0.992 313 E CA 1.649 57.996 56.400 -0.089 0.000 0.804 313 E CB -0.053 29.603 29.700 -0.074 0.000 0.741 313 E HN 0.429 nan 8.360 nan 0.000 0.458 314 D N -0.237 120.022 120.400 -0.235 0.000 2.103 314 D HA -0.153 4.495 4.640 0.013 0.000 0.199 314 D C 1.617 177.676 176.300 -0.401 0.000 0.978 314 D CA 0.669 54.492 54.000 -0.296 0.000 0.829 314 D CB -0.129 40.483 40.800 -0.312 0.000 0.981 314 D HN 0.122 nan 8.370 nan 0.000 0.464 315 F N 0.769 120.230 119.950 -0.815 0.000 2.161 315 F HA -0.129 4.405 4.527 0.013 0.000 0.300 315 F C 1.934 177.416 175.800 -0.530 0.000 1.089 315 F CA 1.190 58.620 58.000 -0.949 0.000 1.282 315 F CB -0.085 37.938 39.000 -1.628 0.000 1.010 315 F HN -0.002 nan 8.300 nan 0.000 0.485 316 I N 0.293 120.626 120.570 -0.394 0.000 2.335 316 I HA -0.323 3.854 4.170 0.013 0.000 0.251 316 I C 2.405 178.333 176.117 -0.316 0.000 1.129 316 I CA 1.832 62.944 61.300 -0.314 0.000 1.402 316 I CB -0.755 37.166 38.000 -0.133 0.000 1.069 316 I HN 0.360 nan 8.210 nan 0.000 0.424 317 T N -1.217 113.159 114.554 -0.297 0.000 3.043 317 T HA -0.079 4.279 4.350 0.013 0.000 0.263 317 T C 1.682 176.232 174.700 -0.249 0.000 1.094 317 T CA 0.378 62.342 62.100 -0.227 0.000 1.127 317 T CB -0.144 68.619 68.868 -0.176 0.000 0.905 317 T HN 0.521 nan 8.240 nan 0.000 0.490 318 R N 0.798 121.083 120.500 -0.358 0.000 2.476 318 R HA 0.302 4.650 4.340 0.013 0.000 0.276 318 R C 1.580 177.640 176.300 -0.400 0.000 0.941 318 R CA 0.356 56.268 56.100 -0.313 0.000 1.088 318 R CB -0.086 30.056 30.300 -0.263 0.000 1.216 318 R HN 0.487 nan 8.270 nan 0.000 0.533 319 E N 2.042 121.866 120.200 -0.626 0.000 2.208 319 E HA -0.191 4.167 4.350 0.013 0.000 0.193 319 E C 1.134 177.627 176.600 -0.179 0.000 0.988 319 E CA 1.533 57.507 56.400 -0.711 0.000 0.828 319 E CB -0.558 28.410 29.700 -1.220 0.000 0.763 319 E HN 0.703 nan 8.360 nan 0.000 0.478 320 N N 0.722 119.340 118.700 -0.137 0.000 2.571 320 N HA -0.124 4.623 4.740 0.013 0.000 0.189 320 N C 1.077 176.590 175.510 0.006 0.000 1.154 320 N CA 1.079 54.111 53.050 -0.028 0.000 0.907 320 N CB -0.190 38.273 38.487 -0.040 0.000 0.977 320 N HN 0.307 nan 8.380 nan 0.000 0.449 321 T N -2.561 111.988 114.554 -0.008 0.000 3.086 321 T HA 0.165 4.522 4.350 0.013 0.000 0.250 321 T C 0.564 175.322 174.700 0.097 0.000 1.074 321 T CA -0.424 61.694 62.100 0.029 0.000 0.988 321 T CB -0.186 68.683 68.868 0.002 0.000 0.988 321 T HN -0.053 nan 8.240 nan 0.000 0.530 322 V N 4.007 124.020 119.914 0.164 0.000 2.572 322 V HA 0.259 4.386 4.120 0.013 0.000 0.291 322 V C -1.960 174.260 176.094 0.210 0.000 1.039 322 V CA -1.700 60.763 62.300 0.271 0.000 1.055 322 V CB 0.536 32.657 31.823 0.497 0.000 0.969 322 V HN 0.346 nan 8.190 nan 0.000 0.482 323 P HA 0.108 nan 4.420 nan 0.000 0.267 323 P C -0.154 177.231 177.300 0.142 0.000 1.200 323 P CA -0.051 63.131 63.100 0.137 0.000 0.772 323 P CB 0.311 32.085 31.700 0.123 0.000 0.855 324 S N 2.643 118.406 115.700 0.105 0.000 2.614 324 S HA 0.478 4.956 4.470 0.013 0.000 0.265 324 S C -2.304 172.355 174.600 0.098 0.000 1.303 324 S CA -1.018 57.238 58.200 0.094 0.000 1.000 324 S CB -0.447 62.792 63.200 0.066 0.000 0.935 324 S HN 0.262 nan 8.310 nan 0.000 0.551 325 P HA 0.321 nan 4.420 nan 0.000 0.278 325 P C 0.251 177.597 177.300 0.077 0.000 1.258 325 P CA -0.588 62.574 63.100 0.103 0.000 0.811 325 P CB 0.316 32.075 31.700 0.097 0.000 1.063 326 T N -2.448 112.157 114.554 0.084 0.000 2.726 326 T HA 0.113 4.470 4.350 0.013 0.000 0.294 326 T C 0.750 175.479 174.700 0.049 0.000 1.013 326 T CA -0.142 61.996 62.100 0.064 0.000 0.996 326 T CB 0.011 68.920 68.868 0.067 0.000 1.016 326 T HN 0.212 nan 8.240 nan 0.000 0.529 327 D N -0.143 120.279 120.400 0.037 0.000 2.269 327 D HA -0.032 4.616 4.640 0.013 0.000 0.208 327 D C 1.533 177.846 176.300 0.021 0.000 0.963 327 D CA 0.694 54.706 54.000 0.021 0.000 0.864 327 D CB -0.168 40.645 40.800 0.023 0.000 0.936 327 D HN 0.559 nan 8.370 nan 0.000 0.505 328 D N 0.526 120.955 120.400 0.048 0.000 2.269 328 D HA -0.064 4.584 4.640 0.013 0.000 0.208 328 D C 1.586 177.952 176.300 0.111 0.000 0.963 328 D CA 0.621 54.662 54.000 0.069 0.000 0.864 328 D CB 0.298 41.142 40.800 0.074 0.000 0.936 328 D HN 0.406 nan 8.370 nan 0.000 0.505 329 E N -0.358 119.914 120.200 0.121 0.000 2.162 329 E HA 0.082 4.440 4.350 0.013 0.000 0.193 329 E C 0.374 176.960 176.600 -0.024 0.000 0.953 329 E CA 0.108 56.639 56.400 0.219 0.000 0.849 329 E CB 1.430 31.308 29.700 0.297 0.000 0.810 329 E HN -0.105 nan 8.360 nan 0.000 0.470 330 V N 0.442 120.308 119.914 -0.080 0.000 2.686 330 V HA 0.354 4.482 4.120 0.013 0.000 0.306 330 V C -1.731 174.254 176.094 -0.183 0.000 1.065 330 V CA -0.966 61.222 62.300 -0.187 0.000 0.894 330 V CB 1.732 33.478 31.823 -0.129 0.000 1.004 330 V HN 0.250 nan 8.190 nan 0.000 0.424 331 C N 8.153 127.262 119.300 -0.318 0.000 2.281 331 C HA 0.641 5.109 4.460 0.013 0.000 0.323 331 C C -0.118 174.848 174.990 -0.040 0.000 1.270 331 C CA -0.736 58.159 59.018 -0.205 0.000 1.559 331 C CB -0.745 26.782 27.740 -0.355 0.000 2.239 331 C HN 0.796 nan 8.230 nan 0.000 0.488 332 I N 7.351 127.933 120.570 0.020 0.000 2.342 332 I HA 0.475 4.653 4.170 0.013 0.000 0.291 332 I C 0.229 176.411 176.117 0.108 0.000 1.010 332 I CA -0.067 61.273 61.300 0.065 0.000 1.308 332 I CB 1.149 39.172 38.000 0.039 0.000 1.400 332 I HN 0.598 nan 8.210 nan 0.000 0.488 333 V N 2.763 122.762 119.914 0.141 0.000 3.001 333 V HA 0.484 4.612 4.120 0.013 0.000 0.314 333 V C 0.606 176.763 176.094 0.105 0.000 1.099 333 V CA -0.692 61.694 62.300 0.143 0.000 0.989 333 V CB 2.176 34.126 31.823 0.212 0.000 1.040 333 V HN 0.621 nan 8.190 nan 0.000 0.434 334 E N 1.861 122.116 120.200 0.093 0.000 2.106 334 E HA 0.011 4.368 4.350 0.013 0.000 0.192 334 E C 0.234 176.879 176.600 0.075 0.000 0.984 334 E CA 1.905 58.351 56.400 0.077 0.000 0.806 334 E CB 0.030 29.774 29.700 0.074 0.000 0.750 334 E HN 1.079 nan 8.360 nan 0.000 0.458 335 D N -3.348 117.103 120.400 0.085 0.000 2.838 335 D HA 0.171 4.819 4.640 0.013 0.000 0.334 335 D C 1.087 177.402 176.300 0.025 0.000 1.315 335 D CA -0.095 53.938 54.000 0.054 0.000 0.917 335 D CB -0.063 40.788 40.800 0.085 0.000 1.435 335 D HN -0.126 nan 8.370 nan 0.000 0.517 336 G N -1.057 107.685 108.800 -0.097 0.000 2.432 336 G HA2 -0.213 3.754 3.960 0.013 0.000 0.219 336 G HA3 -0.213 3.754 3.960 0.013 0.000 0.219 336 G C 0.829 175.633 174.900 -0.160 0.000 1.135 336 G CA 0.847 45.850 45.100 -0.162 0.000 0.767 336 G HN 0.421 nan 8.290 nan 0.000 0.550 337 Y N 0.409 120.718 120.300 0.016 0.000 2.163 337 Y HA -0.029 4.528 4.550 0.013 0.000 0.288 337 Y C 2.661 178.551 175.900 -0.017 0.000 1.136 337 Y CA 1.303 59.396 58.100 -0.012 0.000 1.147 337 Y CB -0.412 38.041 38.460 -0.012 0.000 0.987 337 Y HN 0.301 nan 8.280 nan 0.000 0.509 338 E N -0.342 119.957 120.200 0.166 0.000 2.204 338 E HA -0.220 4.137 4.350 0.013 0.000 0.194 338 E C 1.976 178.618 176.600 0.070 0.000 0.989 338 E CA 0.885 57.349 56.400 0.106 0.000 0.824 338 E CB -0.317 29.452 29.700 0.115 0.000 0.756 338 E HN 0.433 nan 8.360 nan 0.000 0.477 339 F N 1.582 121.481 119.950 -0.085 0.000 2.084 339 F HA -0.109 4.426 4.527 0.013 0.000 0.296 339 F C 2.365 177.986 175.800 -0.299 0.000 1.111 339 F CA 1.586 59.455 58.000 -0.219 0.000 1.224 339 F CB -0.357 38.429 39.000 -0.356 0.000 0.991 339 F HN -0.161 nan 8.300 nan 0.000 0.471 340 R N 0.409 120.589 120.500 -0.534 0.000 2.096 340 R HA -0.198 4.149 4.340 0.013 0.000 0.240 340 R C 2.564 178.638 176.300 -0.376 0.000 1.139 340 R CA 1.898 57.652 56.100 -0.577 0.000 0.952 340 R CB -0.334 29.815 30.300 -0.252 0.000 0.854 340 R HN 0.311 nan 8.270 nan 0.000 0.436 341 R N -0.014 120.371 120.500 -0.192 0.000 2.080 341 R HA -0.139 4.209 4.340 0.013 0.000 0.236 341 R C 2.220 178.450 176.300 -0.117 0.000 1.137 341 R CA 1.517 57.551 56.100 -0.110 0.000 0.943 341 R CB -0.206 30.074 30.300 -0.034 0.000 0.846 341 R HN 0.255 nan 8.270 nan 0.000 0.431 342 E N -0.004 120.135 120.200 -0.101 0.000 2.072 342 E HA -0.178 4.180 4.350 0.013 0.000 0.191 342 E C 1.724 178.306 176.600 -0.030 0.000 0.985 342 E CA 0.908 57.316 56.400 0.012 0.000 0.801 342 E CB -0.307 29.513 29.700 0.200 0.000 0.750 342 E HN 0.290 nan 8.360 nan 0.000 0.452 343 F N 2.147 121.736 119.950 -0.601 0.000 2.046 343 F HA -0.246 4.289 4.527 0.013 0.000 0.297 343 F C 2.352 177.917 175.800 -0.392 0.000 1.123 343 F CA 1.421 58.956 58.000 -0.774 0.000 1.199 343 F CB 0.244 38.306 39.000 -1.563 0.000 0.972 343 F HN -0.047 nan 8.300 nan 0.000 0.474 344 E N 0.654 120.673 120.200 -0.303 0.000 2.077 344 E HA -0.223 4.134 4.350 0.013 0.000 0.193 344 E C 2.047 178.545 176.600 -0.169 0.000 0.989 344 E CA 1.265 57.515 56.400 -0.250 0.000 0.800 344 E CB -0.473 29.128 29.700 -0.164 0.000 0.746 344 E HN 0.493 nan 8.360 nan 0.000 0.452 345 K N 0.307 120.640 120.400 -0.112 0.000 2.152 345 K HA -0.085 4.243 4.320 0.013 0.000 0.206 345 K C 1.975 178.549 176.600 -0.042 0.000 1.048 345 K CA 0.748 57.001 56.287 -0.056 0.000 0.933 345 K CB -0.100 32.389 32.500 -0.019 0.000 0.721 345 K HN 0.095 nan 8.250 nan 0.000 0.447 346 L N -0.903 120.288 121.223 -0.053 0.000 2.592 346 L HA 0.106 4.453 4.340 0.013 0.000 0.227 346 L C 1.104 177.935 176.870 -0.066 0.000 1.127 346 L CA 0.297 55.130 54.840 -0.011 0.000 0.884 346 L CB 0.557 42.671 42.059 0.092 0.000 1.065 346 L HN 0.435 nan 8.230 nan 0.000 0.457 347 G N -1.358 107.357 108.800 -0.142 0.000 2.229 347 G HA2 -0.019 3.949 3.960 0.013 0.000 0.189 347 G HA3 -0.019 3.949 3.960 0.013 0.000 0.189 347 G C 0.650 175.401 174.900 -0.248 0.000 1.000 347 G CA -0.348 44.669 45.100 -0.138 0.000 0.663 347 G HN 0.722 nan 8.290 nan 0.000 0.493 348 G N -0.402 108.080 108.800 -0.530 0.000 2.693 348 G HA2 0.267 4.234 3.960 0.013 0.000 0.226 348 G HA3 0.267 4.234 3.960 0.013 0.000 0.226 348 G C 1.244 175.661 174.900 -0.805 0.000 1.354 348 G CA 1.471 46.086 45.100 -0.808 0.000 0.873 348 G HN 1.851 nan 8.290 nan 0.000 0.562 349 A N -1.410 121.196 122.820 -0.357 0.000 1.972 349 A HA 0.064 4.391 4.320 0.013 0.000 0.219 349 A C 1.977 179.738 177.584 0.295 0.000 1.169 349 A CA 2.462 54.610 52.037 0.184 0.000 0.635 349 A CB -0.472 18.777 19.000 0.416 0.000 0.810 349 A HN 0.718 nan 8.150 nan 0.000 0.446 350 D N -0.190 120.300 120.400 0.150 0.000 2.311 350 D HA -0.097 4.550 4.640 0.013 0.000 0.212 350 D C 0.466 176.855 176.300 0.149 0.000 0.972 350 D CA 1.199 55.293 54.000 0.157 0.000 0.887 350 D CB -0.299 40.553 40.800 0.087 0.000 0.915 350 D HN 0.654 nan 8.370 nan 0.000 0.497 351 N N -1.035 117.739 118.700 0.123 0.000 2.299 351 N HA 0.033 4.781 4.740 0.013 0.000 0.246 351 N C -0.719 174.941 175.510 0.250 0.000 1.254 351 N CA -0.542 52.587 53.050 0.132 0.000 0.879 351 N CB 0.555 39.072 38.487 0.048 0.000 1.214 351 N HN 0.047 nan 8.380 nan 0.000 0.510 352 W N 1.516 122.898 121.300 0.137 0.000 2.469 352 W HA 0.384 5.052 4.660 0.012 0.000 0.321 352 W C 0.724 177.443 176.519 0.335 0.000 1.415 352 W CA -0.382 57.129 57.345 0.278 0.000 1.308 352 W CB 0.199 29.955 29.460 0.494 0.000 1.368 352 W HN 0.162 nan 8.180 nan 0.000 0.546 353 G N 5.002 114.146 108.800 0.574 0.000 3.040 353 G HA2 0.062 4.030 3.960 0.013 0.000 0.214 353 G HA3 0.062 4.030 3.960 0.013 0.000 0.214 353 G C -0.069 175.099 174.900 0.447 0.000 1.093 353 G CA -0.372 44.944 45.100 0.359 0.000 0.931 353 G HN 0.360 nan 8.290 nan 0.000 0.632 354 K N 0.105 120.792 120.400 0.479 0.000 2.306 354 K HA 0.773 5.101 4.320 0.013 0.000 0.236 354 K C -1.000 175.651 176.600 0.085 0.000 1.013 354 K CA -0.709 55.719 56.287 0.234 0.000 0.857 354 K CB 2.462 34.992 32.500 0.049 0.000 1.214 354 K HN -0.167 nan 8.250 nan 0.000 0.449 355 V N 1.854 121.550 119.914 -0.364 0.000 2.649 355 V HA 0.295 4.422 4.120 0.013 0.000 0.292 355 V C -0.777 175.177 176.094 -0.234 0.000 1.055 355 V CA -0.294 61.821 62.300 -0.308 0.000 1.023 355 V CB 0.027 31.470 31.823 -0.633 0.000 0.992 355 V HN 0.553 nan 8.190 nan 0.000 0.480 356 F N 4.135 124.145 119.950 0.101 0.000 2.482 356 F HA 0.593 5.127 4.527 0.012 0.000 0.331 356 F C 0.174 175.955 175.800 -0.032 0.000 1.115 356 F CA -0.572 57.472 58.000 0.074 0.000 0.955 356 F CB 1.832 40.910 39.000 0.131 0.000 1.136 356 F HN 0.280 nan 8.300 nan 0.000 0.452 357 M N 4.806 124.478 119.600 0.119 0.000 2.167 357 M HA 0.516 5.004 4.480 0.013 0.000 0.333 357 M C -1.817 174.525 176.300 0.070 0.000 1.030 357 M CA -0.699 54.631 55.300 0.050 0.000 0.963 357 M CB 1.482 34.087 32.600 0.007 0.000 1.589 357 M HN 0.332 nan 8.290 nan 0.000 0.431 358 V N 6.957 126.887 119.914 0.026 0.000 2.357 358 V HA 0.325 4.453 4.120 0.013 0.000 0.284 358 V C 1.006 177.123 176.094 0.037 0.000 1.018 358 V CA -0.548 61.762 62.300 0.017 0.000 0.841 358 V CB 1.335 33.105 31.823 -0.088 0.000 0.991 358 V HN 0.869 nan 8.190 nan 0.000 0.437 359 K N 1.613 122.043 120.400 0.049 0.000 2.097 359 K HA -0.042 4.285 4.320 0.013 0.000 0.205 359 K C 0.426 177.062 176.600 0.061 0.000 1.050 359 K CA 1.118 57.437 56.287 0.054 0.000 0.938 359 K CB 0.201 32.732 32.500 0.052 0.000 0.718 359 K HN 0.703 nan 8.250 nan 0.000 0.442 360 D N -0.108 120.322 120.400 0.050 0.000 2.649 360 D HA 0.099 4.746 4.640 0.013 0.000 0.249 360 D C 0.417 176.720 176.300 0.005 0.000 1.112 360 D CA -0.505 53.523 54.000 0.046 0.000 0.850 360 D CB 1.425 42.252 40.800 0.046 0.000 1.399 360 D HN -0.002 nan 8.370 nan 0.000 0.503 361 M N 0.704 120.296 119.600 -0.014 0.000 2.618 361 M HA 0.222 4.710 4.480 0.013 0.000 0.240 361 M C 0.230 176.444 176.300 -0.144 0.000 1.123 361 M CA -0.081 55.154 55.300 -0.108 0.000 1.060 361 M CB -0.057 32.415 32.600 -0.212 0.000 1.535 361 M HN 0.035 nan 8.290 nan 0.000 0.507 362 D N 1.775 122.117 120.400 -0.096 0.000 2.401 362 D HA 0.331 4.979 4.640 0.013 0.000 0.254 362 D C 1.244 177.351 176.300 -0.321 0.000 1.192 362 D CA 1.858 55.793 54.000 -0.108 0.000 0.885 362 D CB 0.664 41.478 40.800 0.022 0.000 1.147 362 D HN 0.581 nan 8.370 nan 0.000 0.478 363 G N 3.138 111.644 108.800 -0.490 0.000 2.232 363 G HA2 -0.249 3.718 3.960 0.013 0.000 0.226 363 G HA3 -0.249 3.718 3.960 0.013 0.000 0.226 363 G C 1.159 175.755 174.900 -0.506 0.000 0.996 363 G CA 0.228 44.730 45.100 -0.997 0.000 0.626 363 G HN 0.522 nan 8.290 nan 0.000 0.509 364 L N 0.269 121.300 121.223 -0.319 0.000 2.395 364 L HA 0.149 4.496 4.340 0.013 0.000 0.218 364 L C 1.502 178.265 176.870 -0.179 0.000 1.130 364 L CA 0.833 55.543 54.840 -0.217 0.000 0.826 364 L CB -0.222 41.702 42.059 -0.224 0.000 0.941 364 L HN 0.399 nan 8.230 nan 0.000 0.451 365 N N 1.052 119.637 118.700 -0.191 0.000 2.725 365 N HA -0.253 4.494 4.740 0.013 0.000 0.251 365 N C -0.289 175.114 175.510 -0.180 0.000 1.031 365 N CA 0.739 53.696 53.050 -0.155 0.000 0.720 365 N CB -0.820 37.596 38.487 -0.119 0.000 0.930 365 N HN 0.332 nan 8.380 nan 0.000 0.543 366 M N 0.885 120.360 119.600 -0.208 0.000 2.085 366 M HA 0.241 4.728 4.480 0.013 0.000 0.309 366 M C -0.584 175.580 176.300 -0.228 0.000 0.947 366 M CA -0.508 54.645 55.300 -0.245 0.000 0.918 366 M CB 0.907 33.337 32.600 -0.284 0.000 1.504 366 M HN 0.083 nan 8.290 nan 0.000 0.420 367 T N 6.620 121.054 114.554 -0.200 0.000 2.769 367 T HA 0.337 4.695 4.350 0.013 0.000 0.293 367 T C -0.136 174.430 174.700 -0.224 0.000 0.931 367 T CA 0.077 62.064 62.100 -0.188 0.000 1.139 367 T CB 0.016 68.791 68.868 -0.154 0.000 0.881 367 T HN 0.573 nan 8.240 nan 0.000 0.532 368 M N 3.881 123.329 119.600 -0.253 0.000 2.572 368 M HA 0.451 4.939 4.480 0.013 0.000 0.299 368 M C -2.494 173.609 176.300 -0.328 0.000 1.205 368 M CA -2.953 52.158 55.300 -0.314 0.000 0.876 368 M CB 1.581 34.022 32.600 -0.266 0.000 1.728 368 M HN 0.202 nan 8.290 nan 0.000 0.458 369 P HA 0.163 nan 4.420 nan 0.000 0.272 369 P C -1.055 176.116 177.300 -0.215 0.000 1.223 369 P CA -0.347 62.446 63.100 -0.512 0.000 0.784 369 P CB 0.068 31.046 31.700 -1.203 0.000 0.923 370 K N 2.614 122.957 120.400 -0.095 0.000 2.451 370 K HA 0.215 4.543 4.320 0.013 0.000 0.280 370 K C -2.270 174.384 176.600 0.090 0.000 1.020 370 K CA -1.372 54.921 56.287 0.010 0.000 1.008 370 K CB -1.033 31.486 32.500 0.031 0.000 0.917 370 K HN 0.285 nan 8.250 nan 0.000 0.478 371 P HA -0.082 nan 4.420 nan 0.000 0.269 371 P C 0.938 178.317 177.300 0.133 0.000 1.211 371 P CA 0.913 64.088 63.100 0.125 0.000 0.781 371 P CB 0.580 32.338 31.700 0.096 0.000 0.877 372 G N 0.814 109.698 108.800 0.139 0.000 2.420 372 G HA2 -0.286 3.682 3.960 0.013 0.000 0.221 372 G HA3 -0.286 3.682 3.960 0.013 0.000 0.221 372 G C 0.251 175.238 174.900 0.146 0.000 1.117 372 G CA -0.123 45.048 45.100 0.117 0.000 0.657 372 G HN 0.594 nan 8.290 nan 0.000 0.512 373 F N 3.993 123.969 119.950 0.044 0.000 2.623 373 F HA 0.350 4.885 4.527 0.012 0.000 0.381 373 F C 0.788 176.628 175.800 0.067 0.000 1.081 373 F CA 1.360 59.389 58.000 0.047 0.000 1.293 373 F CB 0.488 39.514 39.000 0.044 0.000 1.006 373 F HN 0.682 nan 8.300 nan 0.000 0.578 374 D N 3.634 123.788 120.400 -0.410 0.000 2.946 374 D HA 0.081 4.729 4.640 0.013 0.000 0.337 374 D C 0.275 176.400 176.300 -0.292 0.000 1.332 374 D CA -0.627 53.269 54.000 -0.174 0.000 0.935 374 D CB 0.063 40.836 40.800 -0.046 0.000 1.440 374 D HN 0.424 nan 8.370 nan 0.000 0.540 375 L N 0.473 121.606 121.223 -0.151 0.000 2.043 375 L HA -0.145 4.202 4.340 0.013 0.000 0.212 375 L C 1.994 178.783 176.870 -0.136 0.000 1.075 375 L CA 2.060 56.817 54.840 -0.138 0.000 0.752 375 L CB -0.821 41.127 42.059 -0.184 0.000 0.891 375 L HN 0.398 nan 8.230 nan 0.000 0.432 376 E N -0.163 119.956 120.200 -0.135 0.000 2.070 376 E HA -0.256 4.102 4.350 0.013 0.000 0.197 376 E C 1.874 178.369 176.600 -0.176 0.000 1.004 376 E CA 1.771 58.101 56.400 -0.117 0.000 0.805 376 E CB -0.634 29.009 29.700 -0.094 0.000 0.744 376 E HN 0.642 nan 8.360 nan 0.000 0.451 377 D N 0.663 120.863 120.400 -0.333 0.000 2.144 377 D HA -0.087 4.560 4.640 0.013 0.000 0.200 377 D C 2.232 178.378 176.300 -0.258 0.000 0.978 377 D CA 0.686 54.447 54.000 -0.399 0.000 0.833 377 D CB -0.140 40.126 40.800 -0.890 0.000 0.961 377 D HN 0.027 nan 8.370 nan 0.000 0.470 378 V N 1.654 121.427 119.914 -0.235 0.000 2.287 378 V HA -0.214 3.914 4.120 0.013 0.000 0.248 378 V C 2.736 178.781 176.094 -0.081 0.000 1.053 378 V CA 1.721 63.986 62.300 -0.058 0.000 1.027 378 V CB -0.661 31.162 31.823 -0.001 0.000 0.646 378 V HN 0.137 nan 8.190 nan 0.000 0.447 379 V N -0.124 119.744 119.914 -0.076 0.000 2.515 379 V HA -0.245 3.883 4.120 0.013 0.000 0.250 379 V C 2.368 178.433 176.094 -0.049 0.000 1.058 379 V CA 2.567 64.835 62.300 -0.055 0.000 1.064 379 V CB -0.595 31.218 31.823 -0.017 0.000 0.675 379 V HN 0.613 nan 8.190 nan 0.000 0.461 380 K N -0.143 120.222 120.400 -0.057 0.000 2.032 380 K HA -0.156 4.172 4.320 0.013 0.000 0.209 380 K C 2.065 178.644 176.600 -0.035 0.000 1.048 380 K CA 2.475 58.736 56.287 -0.042 0.000 0.927 380 K CB -0.344 32.126 32.500 -0.052 0.000 0.712 380 K HN 0.612 nan 8.250 nan 0.000 0.441 381 I N 0.634 121.178 120.570 -0.043 0.000 2.286 381 I HA -0.232 3.946 4.170 0.013 0.000 0.245 381 I C 2.238 178.313 176.117 -0.070 0.000 1.104 381 I CA 0.763 62.041 61.300 -0.036 0.000 1.397 381 I CB -0.048 37.944 38.000 -0.013 0.000 1.072 381 I HN 0.210 nan 8.210 nan 0.000 0.417 382 M N 0.162 119.684 119.600 -0.129 0.000 2.388 382 M HA 0.234 4.721 4.480 0.013 0.000 0.265 382 M C 1.016 177.253 176.300 -0.106 0.000 1.088 382 M CA 0.666 55.815 55.300 -0.252 0.000 1.134 382 M CB -1.187 31.102 32.600 -0.517 0.000 1.384 382 M HN 0.286 nan 8.290 nan 0.000 0.447 383 G N -0.180 108.598 108.800 -0.036 0.000 2.784 383 G HA2 -0.125 3.842 3.960 0.013 0.000 0.686 383 G HA3 -0.125 3.842 3.960 0.013 0.000 0.686 383 G C 0.368 175.300 174.900 0.054 0.000 1.156 383 G CA -0.178 44.941 45.100 0.031 0.000 0.757 383 G HN 0.164 nan 8.290 nan 0.000 0.642 384 S N 0.251 115.978 115.700 0.044 0.000 2.383 384 S HA -0.080 4.398 4.470 0.013 0.000 0.229 384 S C 1.593 176.230 174.600 0.062 0.000 1.030 384 S CA 1.824 60.051 58.200 0.046 0.000 1.002 384 S CB -0.085 63.136 63.200 0.035 0.000 0.829 384 S HN 0.665 nan 8.310 nan 0.000 0.467 385 D N -0.309 120.132 120.400 0.068 0.000 2.328 385 D HA 0.123 4.770 4.640 0.013 0.000 0.221 385 D C -0.144 176.190 176.300 0.057 0.000 1.072 385 D CA -0.080 53.952 54.000 0.053 0.000 0.850 385 D CB -0.187 40.634 40.800 0.035 0.000 0.922 385 D HN 0.393 nan 8.370 nan 0.000 0.516 386 Y N 2.463 122.739 120.300 -0.039 0.000 2.632 386 Y HA -0.047 4.511 4.550 0.013 0.000 0.329 386 Y C 0.667 176.513 175.900 -0.090 0.000 1.174 386 Y CA 0.089 58.153 58.100 -0.060 0.000 1.469 386 Y CB 0.405 38.822 38.460 -0.072 0.000 1.242 386 Y HN -0.194 nan 8.280 nan 0.000 0.540 387 E N 5.062 125.031 120.200 -0.384 0.000 2.289 387 E HA 0.252 4.609 4.350 0.013 0.000 0.278 387 E C -1.036 175.399 176.600 -0.275 0.000 1.032 387 E CA -0.309 55.933 56.400 -0.263 0.000 0.854 387 E CB 1.880 31.438 29.700 -0.238 0.000 1.046 387 E HN 0.425 nan 8.360 nan 0.000 0.409 388 V N 3.146 122.940 119.914 -0.199 0.000 2.588 388 V HA 0.169 4.297 4.120 0.013 0.000 0.304 388 V C -1.012 174.980 176.094 -0.170 0.000 1.042 388 V CA -0.899 61.251 62.300 -0.250 0.000 0.877 388 V CB 2.095 33.579 31.823 -0.565 0.000 0.996 388 V HN 0.460 nan 8.190 nan 0.000 0.425 389 D N 4.038 124.362 120.400 -0.127 0.000 2.358 389 D HA 0.372 5.019 4.640 0.013 0.000 0.258 389 D C -0.119 176.161 176.300 -0.033 0.000 1.223 389 D CA 0.767 54.725 54.000 -0.071 0.000 0.886 389 D CB 0.914 41.668 40.800 -0.076 0.000 1.120 389 D HN 0.646 nan 8.370 nan 0.000 0.482 390 T N 2.997 117.564 114.554 0.022 0.000 2.841 390 T HA 0.451 4.808 4.350 0.013 0.000 0.283 390 T C 0.555 175.329 174.700 0.123 0.000 1.000 390 T CA -0.646 61.518 62.100 0.107 0.000 0.977 390 T CB 0.903 69.853 68.868 0.137 0.000 0.979 390 T HN 0.154 nan 8.240 nan 0.000 0.446 391 I N 2.893 123.525 120.570 0.103 0.000 2.396 391 I HA 0.130 4.307 4.170 0.013 0.000 0.289 391 I C 0.502 176.715 176.117 0.159 0.000 1.056 391 I CA -0.432 60.895 61.300 0.044 0.000 1.365 391 I CB 0.527 38.498 38.000 -0.047 0.000 1.407 391 I HN 0.535 nan 8.210 nan 0.000 0.509 392 D N 6.965 127.476 120.400 0.185 0.000 2.374 392 D HA 0.075 4.722 4.640 0.013 0.000 0.240 392 D C 0.944 177.232 176.300 -0.021 0.000 1.229 392 D CA -0.085 54.008 54.000 0.155 0.000 0.895 392 D CB 1.305 42.411 40.800 0.510 0.000 1.046 392 D HN 0.279 nan 8.370 nan 0.000 0.498 393 V N 4.841 124.636 119.914 -0.198 0.000 2.295 393 V HA -0.294 3.834 4.120 0.013 0.000 0.246 393 V C 1.638 177.742 176.094 0.017 0.000 1.049 393 V CA 1.409 63.620 62.300 -0.148 0.000 1.024 393 V CB -0.806 30.860 31.823 -0.262 0.000 0.648 393 V HN 0.590 nan 8.190 nan 0.000 0.447 394 Y N 0.130 120.452 120.300 0.038 0.000 2.352 394 Y HA -0.095 4.462 4.550 0.012 0.000 0.292 394 Y C 2.303 178.360 175.900 0.261 0.000 1.136 394 Y CA 1.217 59.395 58.100 0.130 0.000 1.227 394 Y CB -0.890 37.595 38.460 0.041 0.000 0.991 394 Y HN 0.346 nan 8.280 nan 0.000 0.545 395 N N -0.067 118.856 118.700 0.371 0.000 2.353 395 N HA -0.063 4.685 4.740 0.013 0.000 0.185 395 N C -0.056 175.404 175.510 -0.082 0.000 1.098 395 N CA 0.230 53.456 53.050 0.293 0.000 0.872 395 N CB 0.000 38.713 38.487 0.376 0.000 0.970 395 N HN -0.007 nan 8.380 nan 0.000 0.467 396 Q N -0.221 119.502 119.800 -0.128 0.000 2.416 396 Q HA -0.172 4.175 4.340 0.013 0.000 0.319 396 Q C -0.947 174.861 176.000 -0.320 0.000 1.318 396 Q CA 0.756 56.376 55.803 -0.304 0.000 0.915 396 Q CB -2.143 26.218 28.738 -0.628 0.000 1.184 396 Q HN 0.319 nan 8.270 nan 0.000 0.444 397 S N -1.080 114.472 115.700 -0.247 0.000 2.627 397 S HA 0.660 5.137 4.470 0.013 0.000 0.283 397 S C -0.237 174.071 174.600 -0.486 0.000 1.127 397 S CA -0.689 57.273 58.200 -0.396 0.000 0.863 397 S CB 2.348 65.257 63.200 -0.486 0.000 1.121 397 S HN 0.128 nan 8.310 nan 0.000 0.479 398 T N 2.209 116.392 114.554 -0.619 0.000 2.797 398 T HA 0.694 5.051 4.350 0.013 0.000 0.279 398 T C -1.635 172.714 174.700 -0.585 0.000 0.991 398 T CA -0.199 61.636 62.100 -0.442 0.000 0.979 398 T CB 0.287 69.005 68.868 -0.250 0.000 0.943 398 T HN 0.444 nan 8.240 nan 0.000 0.444 399 Y N 0.505 120.827 120.300 0.036 0.000 2.562 399 Y HA 0.510 5.068 4.550 0.013 0.000 0.345 399 Y C 0.548 176.450 175.900 0.004 0.000 1.045 399 Y CA -1.368 56.744 58.100 0.020 0.000 1.028 399 Y CB 1.468 39.984 38.460 0.093 0.000 1.297 399 Y HN 0.664 nan 8.280 nan 0.000 0.463 400 S N 2.948 118.724 115.700 0.127 0.000 2.592 400 S HA 0.697 5.174 4.470 0.013 0.000 0.271 400 S C -0.412 174.241 174.600 0.089 0.000 1.326 400 S CA -0.550 57.674 58.200 0.040 0.000 1.024 400 S CB 0.975 64.161 63.200 -0.024 0.000 0.921 400 S HN 0.804 nan 8.310 nan 0.000 0.527 401 M N 1.553 121.166 119.600 0.022 0.000 2.365 401 M HA 0.399 4.887 4.480 0.013 0.000 0.288 401 M C -1.647 174.638 176.300 -0.025 0.000 1.152 401 M CA -0.514 54.801 55.300 0.025 0.000 0.948 401 M CB 1.818 34.293 32.600 -0.208 0.000 1.729 401 M HN 0.753 nan 8.290 nan 0.000 0.487 402 K N 2.473 122.886 120.400 0.022 0.000 2.382 402 K HA 0.112 4.439 4.320 0.013 0.000 0.275 402 K C 0.702 177.311 176.600 0.014 0.000 1.009 402 K CA -0.443 55.852 56.287 0.012 0.000 0.970 402 K CB 0.956 33.481 32.500 0.041 0.000 0.934 402 K HN 0.571 nan 8.250 nan 0.000 0.479 403 L N 2.696 123.925 121.223 0.009 0.000 2.043 403 L HA -0.243 4.104 4.340 0.013 0.000 0.212 403 L C 1.727 178.646 176.870 0.081 0.000 1.075 403 L CA 2.025 56.867 54.840 0.003 0.000 0.752 403 L CB -0.541 41.510 42.059 -0.012 0.000 0.891 403 L HN 0.764 nan 8.230 nan 0.000 0.432 404 D N -2.070 118.369 120.400 0.064 0.000 2.144 404 D HA -0.168 4.479 4.640 0.013 0.000 0.199 404 D C 1.959 178.301 176.300 0.071 0.000 0.984 404 D CA 1.511 55.550 54.000 0.065 0.000 0.834 404 D CB 0.117 40.946 40.800 0.048 0.000 0.955 404 D HN 0.341 nan 8.370 nan 0.000 0.465 405 T N -0.538 114.055 114.554 0.065 0.000 2.708 405 T HA -0.156 4.201 4.350 0.013 0.000 0.266 405 T C 1.633 176.332 174.700 -0.002 0.000 1.037 405 T CA 1.085 63.209 62.100 0.039 0.000 1.146 405 T CB -0.638 68.266 68.868 0.058 0.000 0.865 405 T HN 0.236 nan 8.240 nan 0.000 0.435 406 F N 2.132 122.010 119.950 -0.119 0.000 2.126 406 F HA -0.126 4.409 4.527 0.012 0.000 0.299 406 F C 2.614 178.434 175.800 0.034 0.000 1.096 406 F CA 1.410 59.364 58.000 -0.077 0.000 1.255 406 F CB -0.138 38.868 39.000 0.009 0.000 0.997 406 F HN -0.084 nan 8.300 nan 0.000 0.479 407 R N 0.973 121.611 120.500 0.231 0.000 2.083 407 R HA -0.234 4.114 4.340 0.013 0.000 0.237 407 R C 2.480 178.822 176.300 0.070 0.000 1.137 407 R CA 2.017 58.208 56.100 0.152 0.000 0.951 407 R CB -0.525 29.844 30.300 0.115 0.000 0.851 407 R HN 0.345 nan 8.270 nan 0.000 0.434 408 K N 0.611 121.030 120.400 0.032 0.000 2.026 408 K HA -0.150 4.178 4.320 0.013 0.000 0.208 408 K C 2.207 178.794 176.600 -0.022 0.000 1.048 408 K CA 1.496 57.790 56.287 0.012 0.000 0.929 408 K CB -0.171 32.336 32.500 0.012 0.000 0.713 408 K HN 0.224 nan 8.250 nan 0.000 0.439 409 L N 0.042 121.214 121.223 -0.084 0.000 2.093 409 L HA -0.124 4.224 4.340 0.013 0.000 0.208 409 L C 2.459 179.244 176.870 -0.141 0.000 1.085 409 L CA 0.925 55.693 54.840 -0.120 0.000 0.755 409 L CB -0.400 41.543 42.059 -0.194 0.000 0.904 409 L HN 0.177 nan 8.230 nan 0.000 0.435 410 F N 0.689 120.412 119.950 -0.378 0.000 2.146 410 F HA -0.140 4.394 4.527 0.012 0.000 0.298 410 F C 2.565 178.271 175.800 -0.157 0.000 1.096 410 F CA 1.329 59.124 58.000 -0.342 0.000 1.275 410 F CB -0.025 38.739 39.000 -0.394 0.000 1.008 410 F HN -0.105 nan 8.300 nan 0.000 0.480 411 R N 0.019 120.567 120.500 0.078 0.000 2.307 411 R HA -0.043 4.305 4.340 0.013 0.000 0.199 411 R C -0.059 176.216 176.300 -0.042 0.000 1.000 411 R CA 0.453 56.574 56.100 0.036 0.000 1.023 411 R CB -0.859 29.488 30.300 0.078 0.000 0.908 411 R HN 0.236 nan 8.270 nan 0.000 0.473 412 D N 0.761 121.118 120.400 -0.070 0.000 2.479 412 D HA 0.072 4.720 4.640 0.013 0.000 0.218 412 D C 0.295 176.532 176.300 -0.106 0.000 1.131 412 D CA 0.022 53.982 54.000 -0.066 0.000 0.916 412 D CB 1.039 41.813 40.800 -0.043 0.000 1.022 412 D HN -0.156 nan 8.370 nan 0.000 0.515 413 T N 2.553 117.043 114.554 -0.108 0.000 2.985 413 T HA -0.023 4.334 4.350 0.013 0.000 0.266 413 T C 1.603 176.246 174.700 -0.095 0.000 1.076 413 T CA 0.887 62.907 62.100 -0.133 0.000 1.135 413 T CB 0.403 69.199 68.868 -0.119 0.000 0.890 413 T HN 0.352 nan 8.240 nan 0.000 0.480 414 K N 0.825 121.187 120.400 -0.064 0.000 2.242 414 K HA 0.150 4.477 4.320 0.013 0.000 0.200 414 K C 0.297 176.875 176.600 -0.036 0.000 1.050 414 K CA 0.340 56.600 56.287 -0.045 0.000 0.981 414 K CB 0.329 32.810 32.500 -0.031 0.000 0.795 414 K HN 0.099 nan 8.250 nan 0.000 0.477 415 N N 2.318 120.998 118.700 -0.034 0.000 2.678 415 N HA 0.131 4.878 4.740 0.013 0.000 0.231 415 N C -0.895 174.600 175.510 -0.024 0.000 1.038 415 N CA 0.043 53.081 53.050 -0.020 0.000 0.932 415 N CB 0.964 39.448 38.487 -0.005 0.000 1.176 415 N HN 0.057 nan 8.380 nan 0.000 0.511 416 R N 1.856 122.340 120.500 -0.026 0.000 2.629 416 R HA 0.234 4.581 4.340 0.013 0.000 0.277 416 R C -1.617 174.676 176.300 -0.012 0.000 1.637 416 R CA -1.181 54.901 56.100 -0.030 0.000 1.663 416 R CB 1.037 31.298 30.300 -0.066 0.000 1.228 416 R HN 0.229 nan 8.270 nan 0.000 0.632 417 P HA -0.135 nan 4.420 nan 0.000 0.216 417 P C -0.132 177.145 177.300 -0.038 0.000 1.150 417 P CA 1.034 64.113 63.100 -0.036 0.000 0.837 417 P CB 0.363 32.039 31.700 -0.040 0.000 0.786 418 L N -1.448 119.731 121.223 -0.073 0.000 2.370 418 L HA 0.387 4.735 4.340 0.013 0.000 0.266 418 L C -0.450 176.110 176.870 -0.517 0.000 1.002 418 L CA -1.039 53.644 54.840 -0.262 0.000 0.818 418 L CB 1.462 43.361 42.059 -0.265 0.000 1.325 418 L HN -0.191 nan 8.230 nan 0.000 0.418 419 L N 2.825 123.512 121.223 -0.893 0.000 2.309 419 L HA 0.484 4.832 4.340 0.013 0.000 0.282 419 L C -1.207 175.199 176.870 -0.774 0.000 1.036 419 L CA -0.647 53.774 54.840 -0.698 0.000 0.806 419 L CB 1.242 42.885 42.059 -0.693 0.000 1.220 419 L HN 0.442 nan 8.230 nan 0.000 0.429 420 Y N 1.553 121.788 120.300 -0.108 0.000 2.524 420 Y HA 0.423 4.981 4.550 0.013 0.000 0.344 420 Y C 0.006 176.032 175.900 0.210 0.000 1.012 420 Y CA -0.821 57.307 58.100 0.048 0.000 1.068 420 Y CB 1.975 40.478 38.460 0.072 0.000 1.249 420 Y HN 0.504 nan 8.280 nan 0.000 0.468 421 N N 2.361 121.278 118.700 0.362 0.000 2.542 421 N HA 0.332 5.079 4.740 0.013 0.000 0.288 421 N C -1.937 173.605 175.510 0.054 0.000 1.115 421 N CA -0.478 52.661 53.050 0.148 0.000 0.924 421 N CB 1.110 39.602 38.487 0.010 0.000 1.526 421 N HN 0.474 nan 8.380 nan 0.000 0.515 422 F N 2.765 122.621 119.950 -0.156 0.000 2.450 422 F HA 0.596 5.131 4.527 0.013 0.000 0.332 422 F C -0.298 175.357 175.800 -0.242 0.000 1.093 422 F CA -0.829 57.023 58.000 -0.247 0.000 1.003 422 F CB 0.908 39.687 39.000 -0.369 0.000 1.151 422 F HN 0.307 nan 8.300 nan 0.000 0.474 423 L N 1.302 122.532 121.223 0.012 0.000 3.039 423 L HA 0.288 4.635 4.340 0.013 0.000 0.269 423 L C 0.405 177.109 176.870 -0.278 0.000 1.169 423 L CA 0.169 54.916 54.840 -0.155 0.000 0.986 423 L CB 0.464 42.371 42.059 -0.253 0.000 1.377 423 L HN 0.769 nan 8.230 nan 0.000 0.575 424 S N 0.881 116.492 115.700 -0.149 0.000 2.977 424 S HA 0.231 4.708 4.470 0.013 0.000 0.250 424 S C -0.215 174.468 174.600 0.139 0.000 1.005 424 S CA -0.371 57.649 58.200 -0.301 0.000 1.081 424 S CB 0.577 63.627 63.200 -0.251 0.000 1.018 424 S HN 0.082 nan 8.310 nan 0.000 0.539 425 L N 3.624 124.982 121.223 0.225 0.000 2.433 425 L HA 0.392 4.739 4.340 0.013 0.000 0.284 425 L C 0.035 177.171 176.870 0.444 0.000 1.120 425 L CA 0.555 55.529 54.840 0.223 0.000 0.879 425 L CB -0.187 41.877 42.059 0.008 0.000 1.232 425 L HN 0.055 nan 8.230 nan 0.000 0.454 426 E N 4.955 125.378 120.200 0.372 0.000 2.115 426 E HA 0.144 4.502 4.350 0.013 0.000 0.282 426 E C -0.536 176.109 176.600 0.076 0.000 0.987 426 E CA -0.326 56.146 56.400 0.120 0.000 0.797 426 E CB 0.712 30.415 29.700 0.004 0.000 1.086 426 E HN 0.567 nan 8.360 nan 0.000 0.397 427 F N 1.728 121.695 119.950 0.029 0.000 2.735 427 F HA 0.243 4.777 4.527 0.012 0.000 0.304 427 F C 1.271 177.071 175.800 0.001 0.000 1.119 427 F CA -0.375 57.633 58.000 0.014 0.000 1.280 427 F CB -0.221 38.798 39.000 0.032 0.000 0.994 427 F HN 0.223 nan 8.300 nan 0.000 0.520 428 S N -0.430 115.134 115.700 -0.226 0.000 2.481 428 S HA -0.175 4.302 4.470 0.013 0.000 0.231 428 S C 1.189 175.773 174.600 -0.027 0.000 0.996 428 S CA 0.955 59.055 58.200 -0.167 0.000 0.942 428 S CB -0.625 62.421 63.200 -0.257 0.000 0.768 428 S HN 0.606 nan 8.310 nan 0.000 0.520 429 D N 0.521 120.925 120.400 0.006 0.000 2.340 429 D HA 0.100 4.748 4.640 0.013 0.000 0.217 429 D C -0.069 176.271 176.300 0.067 0.000 1.081 429 D CA -0.344 53.673 54.000 0.029 0.000 0.842 429 D CB -0.842 39.970 40.800 0.020 0.000 0.934 429 D HN 0.469 nan 8.370 nan 0.000 0.511 430 N N 0.547 119.310 118.700 0.105 0.000 2.457 430 N HA 0.099 4.847 4.740 0.013 0.000 0.250 430 N C 0.711 176.275 175.510 0.090 0.000 0.982 430 N CA -0.453 52.655 53.050 0.097 0.000 0.941 430 N CB 0.746 39.291 38.487 0.097 0.000 1.120 430 N HN -0.235 nan 8.380 nan 0.000 0.505 431 N N 2.163 120.898 118.700 0.058 0.000 2.205 431 N HA -0.203 4.544 4.740 0.013 0.000 0.186 431 N C 1.082 176.615 175.510 0.038 0.000 1.015 431 N CA 0.981 54.058 53.050 0.045 0.000 0.862 431 N CB 0.026 38.532 38.487 0.032 0.000 0.986 431 N HN 0.750 nan 8.380 nan 0.000 0.429 432 E N 0.043 120.261 120.200 0.031 0.000 2.033 432 E HA -0.063 4.294 4.350 0.013 0.000 0.189 432 E C 1.869 178.472 176.600 0.005 0.000 0.979 432 E CA 0.574 56.983 56.400 0.015 0.000 0.802 432 E CB -0.011 29.695 29.700 0.010 0.000 0.763 432 E HN 0.020 nan 8.360 nan 0.000 0.449 433 M N 1.779 121.383 119.600 0.007 0.000 2.159 433 M HA -0.154 4.334 4.480 0.013 0.000 0.263 433 M C 1.961 178.299 176.300 0.064 0.000 1.063 433 M CA 1.767 57.023 55.300 -0.073 0.000 1.110 433 M CB -0.140 32.361 32.600 -0.165 0.000 1.374 433 M HN 0.056 nan 8.290 nan 0.000 0.411 434 K N -1.255 119.289 120.400 0.240 0.000 2.360 434 K HA -0.137 4.190 4.320 0.013 0.000 0.201 434 K C 0.971 177.653 176.600 0.136 0.000 1.046 434 K CA 1.303 57.768 56.287 0.297 0.000 0.945 434 K CB -0.306 32.293 32.500 0.165 0.000 0.750 434 K HN 0.315 nan 8.250 nan 0.000 0.464 435 E N 0.697 120.924 120.200 0.046 0.000 2.400 435 E HA 0.048 4.406 4.350 0.013 0.000 0.195 435 E C 1.849 178.402 176.600 -0.078 0.000 1.012 435 E CA 0.234 56.625 56.400 -0.015 0.000 0.875 435 E CB 0.214 29.902 29.700 -0.020 0.000 0.859 435 E HN 0.348 nan 8.360 nan 0.000 0.498 436 I N 0.511 121.003 120.570 -0.131 0.000 2.500 436 I HA 0.039 4.217 4.170 0.013 0.000 0.252 436 I C 0.873 176.763 176.117 -0.378 0.000 1.142 436 I CA 0.410 61.540 61.300 -0.283 0.000 1.451 436 I CB -0.502 37.258 38.000 -0.400 0.000 1.093 436 I HN -0.190 nan 8.210 nan 0.000 0.430 437 A N 1.447 124.113 122.820 -0.256 0.000 2.476 437 A HA 0.630 4.958 4.320 0.013 0.000 0.280 437 A C -0.315 177.316 177.584 0.078 0.000 1.081 437 A CA -0.580 51.313 52.037 -0.240 0.000 0.753 437 A CB 1.209 19.840 19.000 -0.614 0.000 1.248 437 A HN 0.079 nan 8.150 nan 0.000 0.424 438 K N 2.274 122.662 120.400 -0.019 0.000 2.443 438 K HA 0.663 4.991 4.320 0.013 0.000 0.251 438 K C -3.005 173.491 176.600 -0.172 0.000 0.972 438 K CA -2.126 54.133 56.287 -0.046 0.000 0.833 438 K CB 2.603 35.041 32.500 -0.105 0.000 1.317 438 K HN 0.369 nan 8.250 nan 0.000 0.441 439 P HA 0.117 nan 4.420 nan 0.000 0.272 439 P C -2.591 174.289 177.300 -0.700 0.000 1.223 439 P CA -1.255 61.305 63.100 -0.901 0.000 0.784 439 P CB -0.215 30.993 31.700 -0.822 0.000 0.923 440 P HA -0.028 nan 4.420 nan 0.000 0.266 440 P C 0.912 177.908 177.300 -0.506 0.000 1.193 440 P CA 0.118 62.897 63.100 -0.535 0.000 0.770 440 P CB 0.399 31.794 31.700 -0.508 0.000 0.836 441 R N 4.236 124.564 120.500 -0.286 0.000 2.103 441 R HA -0.207 4.141 4.340 0.013 0.000 0.242 441 R C 1.880 178.051 176.300 -0.214 0.000 1.142 441 R CA 2.176 58.148 56.100 -0.213 0.000 0.960 441 R CB -1.784 28.447 30.300 -0.115 0.000 0.858 441 R HN 0.588 nan 8.270 nan 0.000 0.439 442 F N -1.039 118.758 119.950 -0.256 0.000 2.269 442 F HA 0.012 4.547 4.527 0.013 0.000 0.301 442 F C 1.531 177.154 175.800 -0.295 0.000 1.082 442 F CA 0.881 58.739 58.000 -0.235 0.000 1.360 442 F CB -0.654 38.196 39.000 -0.250 0.000 1.041 442 F HN -0.113 nan 8.300 nan 0.000 0.512 443 V N 1.080 120.184 119.914 -1.350 0.000 2.379 443 V HA -0.236 3.891 4.120 0.013 0.000 0.245 443 V C 2.462 178.121 176.094 -0.724 0.000 1.044 443 V CA 2.106 63.615 62.300 -1.319 0.000 1.036 443 V CB -0.830 30.022 31.823 -1.618 0.000 0.664 443 V HN 0.412 nan 8.190 nan 0.000 0.453 444 Q N -0.180 119.307 119.800 -0.522 0.000 2.181 444 Q HA -0.257 4.091 4.340 0.013 0.000 0.205 444 Q C 2.154 178.057 176.000 -0.162 0.000 0.980 444 Q CA 1.767 57.398 55.803 -0.286 0.000 0.862 444 Q CB -0.195 28.408 28.738 -0.225 0.000 0.905 444 Q HN 0.690 nan 8.270 nan 0.000 0.429 445 E N 0.402 120.514 120.200 -0.147 0.000 2.204 445 E HA -0.125 4.232 4.350 0.013 0.000 0.194 445 E C 1.861 178.471 176.600 0.015 0.000 0.989 445 E CA 1.065 57.441 56.400 -0.040 0.000 0.824 445 E CB 0.042 29.740 29.700 -0.003 0.000 0.756 445 E HN 0.564 nan 8.360 nan 0.000 0.477 446 I N -2.906 117.660 120.570 -0.007 0.000 4.181 446 I HA 0.185 4.363 4.170 0.013 0.000 0.331 446 I C 0.958 177.177 176.117 0.169 0.000 1.312 446 I CA -0.414 60.953 61.300 0.113 0.000 1.146 446 I CB 0.650 38.753 38.000 0.173 0.000 1.074 446 I HN -0.209 nan 8.210 nan 0.000 0.402 447 S N 1.689 117.431 115.700 0.070 0.000 2.546 447 S HA 0.133 4.611 4.470 0.013 0.000 0.290 447 S C 1.064 175.776 174.600 0.186 0.000 1.262 447 S CA -0.171 58.131 58.200 0.169 0.000 1.083 447 S CB 0.441 63.676 63.200 0.059 0.000 0.859 447 S HN 0.418 nan 8.310 nan 0.000 0.495 448 M N 4.776 124.480 119.600 0.174 0.000 2.229 448 M HA -0.069 4.419 4.480 0.013 0.000 0.264 448 M C 1.990 178.436 176.300 0.243 0.000 1.063 448 M CA 1.124 56.489 55.300 0.108 0.000 1.114 448 M CB -0.372 32.081 32.600 -0.244 0.000 1.387 448 M HN 0.613 nan 8.290 nan 0.000 0.420 449 V N 0.800 120.874 119.914 0.266 0.000 2.295 449 V HA -0.264 3.863 4.120 0.013 0.000 0.246 449 V C 2.084 178.397 176.094 0.365 0.000 1.049 449 V CA 2.082 64.612 62.300 0.383 0.000 1.024 449 V CB -0.856 31.141 31.823 0.290 0.000 0.648 449 V HN 0.495 nan 8.190 nan 0.000 0.447 450 N N 0.366 119.201 118.700 0.225 0.000 2.104 450 N HA -0.222 4.526 4.740 0.013 0.000 0.190 450 N C 1.884 177.487 175.510 0.156 0.000 1.024 450 N CA 1.568 54.715 53.050 0.160 0.000 0.853 450 N CB -0.294 38.233 38.487 0.066 0.000 1.008 450 N HN 0.306 nan 8.380 nan 0.000 0.424 451 R N 0.226 120.827 120.500 0.168 0.000 2.096 451 R HA 0.075 4.422 4.340 0.013 0.000 0.235 451 R C 1.898 178.232 176.300 0.056 0.000 1.127 451 R CA 1.225 57.400 56.100 0.126 0.000 0.968 451 R CB -0.474 29.958 30.300 0.220 0.000 0.861 451 R HN 0.345 nan 8.270 nan 0.000 0.440 452 L N -1.914 119.370 121.223 0.103 0.000 2.249 452 L HA 0.113 4.460 4.340 0.013 0.000 0.207 452 L C 0.501 177.217 176.870 -0.257 0.000 1.090 452 L CA 0.197 54.951 54.840 -0.144 0.000 0.802 452 L CB 0.033 41.961 42.059 -0.217 0.000 0.947 452 L HN 0.210 nan 8.230 nan 0.000 0.453 453 W N 1.328 122.661 121.300 0.055 0.000 2.148 453 W HA 0.316 4.983 4.660 0.013 0.000 0.288 453 W C -2.365 174.172 176.519 0.030 0.000 0.920 453 W CA -1.823 55.551 57.345 0.047 0.000 1.904 453 W CB 0.196 29.685 29.460 0.047 0.000 2.083 453 W HN -0.078 nan 8.180 nan 0.000 0.398 454 P HA -0.054 nan 4.420 nan 0.000 0.271 454 P C 0.122 177.479 177.300 0.094 0.000 1.233 454 P CA 0.011 63.172 63.100 0.101 0.000 0.789 454 P CB 0.778 32.508 31.700 0.051 0.000 0.951 455 D N 0.485 120.919 120.400 0.057 0.000 3.941 455 D HA -0.018 4.630 4.640 0.013 0.000 0.225 455 D C -0.338 175.991 176.300 0.049 0.000 1.298 455 D CA 1.312 55.336 54.000 0.040 0.000 0.835 455 D CB -0.348 40.462 40.800 0.017 0.000 1.205 455 D HN 0.078 nan 8.370 nan 0.000 0.644 471 L N 4.807 126.152 121.223 0.203 0.000 2.344 471 L HA -0.124 4.224 4.340 0.013 0.000 0.542 471 L C -2.683 174.339 176.870 0.254 0.000 1.001 471 L CA -0.577 54.319 54.840 0.093 0.000 1.242 471 L CB -0.319 41.510 42.059 -0.383 0.000 1.749 471 L HN 0.447 nan 8.230 nan 0.000 0.902 472 P HA 0.024 nan 4.420 nan 0.000 0.264 472 P C 0.530 178.057 177.300 0.379 0.000 1.193 472 P CA 0.006 63.262 63.100 0.260 0.000 0.763 472 P CB 0.826 32.636 31.700 0.183 0.000 0.810 473 E N 3.485 123.824 120.200 0.233 0.000 2.160 473 E HA -0.242 4.116 4.350 0.013 0.000 0.195 473 E C 1.075 177.664 176.600 -0.018 0.000 0.991 473 E CA 1.724 58.198 56.400 0.125 0.000 0.810 473 E CB -0.521 29.226 29.700 0.079 0.000 0.742 473 E HN 0.472 nan 8.360 nan 0.000 0.466 474 D N -0.484 119.929 120.400 0.022 0.000 2.363 474 D HA -0.120 4.528 4.640 0.013 0.000 0.226 474 D C 1.178 177.453 176.300 -0.042 0.000 1.020 474 D CA 0.415 54.400 54.000 -0.024 0.000 0.892 474 D CB -0.133 40.669 40.800 0.003 0.000 0.900 474 D HN 0.363 nan 8.370 nan 0.000 0.531 475 Q N -0.412 119.378 119.800 -0.018 0.000 2.378 475 Q HA 0.126 4.474 4.340 0.013 0.000 0.216 475 Q C 0.603 176.369 176.000 -0.389 0.000 0.892 475 Q CA -0.407 55.392 55.803 -0.008 0.000 0.931 475 Q CB 0.780 29.691 28.738 0.289 0.000 1.086 475 Q HN 0.104 nan 8.270 nan 0.000 0.528 476 R N 2.579 122.555 120.500 -0.875 0.000 2.480 476 R HA 0.038 4.386 4.340 0.013 0.000 0.303 476 R C -2.420 173.465 176.300 -0.691 0.000 0.985 476 R CA -1.257 53.965 56.100 -1.463 0.000 1.051 476 R CB 0.280 29.795 30.300 -1.309 0.000 0.935 476 R HN -0.137 nan 8.270 nan 0.000 0.410 477 P HA -0.014 nan 4.420 nan 0.000 0.264 477 P C -1.158 175.942 177.300 -0.333 0.000 1.193 477 P CA 0.388 63.289 63.100 -0.331 0.000 0.763 477 P CB 0.504 32.123 31.700 -0.134 0.000 0.810 478 K N 3.001 123.214 120.400 -0.313 0.000 2.459 478 K HA 0.271 4.598 4.320 0.013 0.000 0.218 478 K C 0.202 176.597 176.600 -0.342 0.000 1.067 478 K CA -0.259 55.854 56.287 -0.289 0.000 1.045 478 K CB -0.016 32.348 32.500 -0.228 0.000 1.623 478 K HN 0.287 nan 8.250 nan 0.000 0.509 479 V N -0.697 118.996 119.914 -0.369 0.000 3.329 479 V HA 0.235 4.362 4.120 0.013 0.000 0.317 479 V C 0.779 176.593 176.094 -0.467 0.000 1.495 479 V CA -0.268 61.753 62.300 -0.465 0.000 1.105 479 V CB 0.592 32.382 31.823 -0.056 0.000 0.985 479 V HN 0.487 nan 8.190 nan 0.000 0.475 480 E N 0.838 120.830 120.200 -0.347 0.000 2.452 480 E HA 0.229 4.587 4.350 0.013 0.000 0.197 480 E C 0.622 177.112 176.600 -0.183 0.000 1.022 480 E CA 0.151 56.487 56.400 -0.107 0.000 0.890 480 E CB 0.363 30.058 29.700 -0.008 0.000 0.918 480 E HN 0.765 nan 8.360 nan 0.000 0.496 481 Q N 0.490 119.971 119.800 -0.531 0.000 2.616 481 Q HA 0.268 4.615 4.340 0.013 0.000 0.250 481 Q C -1.624 173.900 176.000 -0.792 0.000 0.991 481 Q CA -0.428 54.992 55.803 -0.638 0.000 0.707 481 Q CB 0.992 29.143 28.738 -0.979 0.000 1.247 481 Q HN 0.019 nan 8.270 nan 0.000 0.491 482 F N 0.584 120.489 119.950 -0.075 0.000 2.480 482 F HA 0.453 4.987 4.527 0.012 0.000 0.329 482 F C 0.052 176.042 175.800 0.317 0.000 1.091 482 F CA -1.433 56.625 58.000 0.097 0.000 0.972 482 F CB 1.313 40.363 39.000 0.083 0.000 1.150 482 F HN 0.390 nan 8.300 nan 0.000 0.467 483 C N 5.656 125.275 119.300 0.532 0.000 2.355 483 C HA 0.889 5.357 4.460 0.013 0.000 0.332 483 C C -0.982 174.063 174.990 0.092 0.000 1.255 483 C CA -0.600 58.431 59.018 0.021 0.000 1.792 483 C CB -0.660 27.002 27.740 -0.130 0.000 2.300 483 C HN 0.641 nan 8.230 nan 0.000 0.515 484 L N 5.658 126.774 121.223 -0.178 0.000 2.365 484 L HA 0.858 5.205 4.340 0.013 0.000 0.273 484 L C 0.163 176.654 176.870 -0.631 0.000 1.000 484 L CA -0.145 54.499 54.840 -0.327 0.000 0.819 484 L CB 1.544 43.477 42.059 -0.211 0.000 1.284 484 L HN 0.899 nan 8.230 nan 0.000 0.418 485 A N 1.242 123.350 122.820 -1.187 0.000 2.455 485 A HA 0.947 5.274 4.320 0.013 0.000 0.300 485 A C -0.492 176.766 177.584 -0.543 0.000 1.040 485 A CA -0.134 51.360 52.037 -0.906 0.000 0.697 485 A CB 1.719 20.029 19.000 -1.150 0.000 1.265 485 A HN 0.790 nan 8.150 nan 0.000 0.407 486 G N 1.049 109.821 108.800 -0.046 0.000 2.667 486 G HA2 0.566 4.534 3.960 0.013 0.000 0.298 486 G HA3 0.566 4.534 3.960 0.013 0.000 0.298 486 G C -0.596 174.495 174.900 0.318 0.000 1.377 486 G CA -0.736 44.450 45.100 0.143 0.000 0.964 486 G HN 0.672 nan 8.290 nan 0.000 0.493 487 M N 1.519 121.253 119.600 0.223 0.000 2.241 487 M HA 0.430 4.917 4.480 0.013 0.000 0.335 487 M C 1.027 177.314 176.300 -0.021 0.000 1.122 487 M CA -0.310 55.000 55.300 0.016 0.000 1.164 487 M CB 1.335 33.882 32.600 -0.089 0.000 1.459 487 M HN 0.650 nan 8.290 nan 0.000 0.461 488 A N 1.874 124.649 122.820 -0.076 0.000 2.546 488 A HA 0.403 4.731 4.320 0.013 0.000 0.243 488 A C 1.188 178.764 177.584 -0.013 0.000 1.063 488 A CA 0.738 52.753 52.037 -0.036 0.000 0.757 488 A CB -0.758 18.207 19.000 -0.058 0.000 0.991 488 A HN 1.200 nan 8.150 nan 0.000 0.503 489 G N 1.644 110.465 108.800 0.035 0.000 2.232 489 G HA2 -0.204 3.764 3.960 0.013 0.000 0.226 489 G HA3 -0.204 3.764 3.960 0.013 0.000 0.226 489 G C 0.592 175.558 174.900 0.109 0.000 0.996 489 G CA 0.266 45.414 45.100 0.080 0.000 0.626 489 G HN 1.242 nan 8.290 nan 0.000 0.509 490 S N 0.183 115.915 115.700 0.054 0.000 2.558 490 S HA 0.448 4.925 4.470 0.013 0.000 0.288 490 S C -0.427 174.265 174.600 0.153 0.000 1.318 490 S CA 0.390 58.618 58.200 0.046 0.000 1.056 490 S CB 0.868 64.066 63.200 -0.003 0.000 0.853 490 S HN 0.789 nan 8.310 nan 0.000 0.505 491 Y N 1.690 121.999 120.300 0.015 0.000 2.406 491 Y HA 0.423 4.980 4.550 0.012 0.000 0.340 491 Y C -0.518 175.355 175.900 -0.046 0.000 0.975 491 Y CA -0.515 57.603 58.100 0.030 0.000 1.056 491 Y CB 1.458 39.987 38.460 0.115 0.000 1.210 491 Y HN 0.538 nan 8.280 nan 0.000 0.448 492 T N 5.924 120.026 114.554 -0.752 0.000 2.779 492 T HA 0.200 4.558 4.350 0.013 0.000 0.280 492 T C -0.969 173.118 174.700 -1.022 0.000 0.987 492 T CA -0.548 61.157 62.100 -0.657 0.000 0.966 492 T CB 0.976 69.587 68.868 -0.428 0.000 0.933 492 T HN 0.593 nan 8.240 nan 0.000 0.442 493 D N 0.842 120.878 120.400 -0.606 0.000 2.383 493 D HA 0.303 4.951 4.640 0.013 0.000 0.248 493 D C -0.097 176.102 176.300 -0.169 0.000 1.170 493 D CA -0.952 52.834 54.000 -0.355 0.000 0.977 493 D CB 0.478 41.310 40.800 0.055 0.000 1.120 493 D HN 0.327 nan 8.370 nan 0.000 0.481 494 F N 1.730 121.685 119.950 0.008 0.000 2.629 494 F HA 0.103 4.637 4.527 0.013 0.000 0.377 494 F C 1.085 176.873 175.800 -0.020 0.000 1.101 494 F CA 0.926 58.872 58.000 -0.090 0.000 1.301 494 F CB 0.244 39.147 39.000 -0.163 0.000 1.062 494 F HN 0.268 nan 8.300 nan 0.000 0.583 495 H N -0.137 118.808 119.070 -0.208 0.000 2.981 495 H HA 0.618 5.182 4.556 0.013 0.000 0.327 495 H C -1.911 173.147 175.328 -0.449 0.000 1.342 495 H CA -1.196 54.693 56.048 -0.266 0.000 1.123 495 H CB 0.665 30.277 29.762 -0.250 0.000 1.851 495 H HN 0.292 nan 8.280 nan 0.000 0.531 496 V N 1.816 121.559 119.914 -0.285 0.000 2.459 496 V HA 0.135 4.262 4.120 0.013 0.000 0.295 496 V C -0.103 176.037 176.094 0.076 0.000 1.029 496 V CA -0.710 61.490 62.300 -0.167 0.000 0.874 496 V CB 1.392 33.066 31.823 -0.249 0.000 0.985 496 V HN 0.673 nan 8.190 nan 0.000 0.438 497 D N 3.930 124.455 120.400 0.209 0.000 2.449 497 D HA 0.115 4.763 4.640 0.013 0.000 0.236 497 D C 0.116 176.569 176.300 0.256 0.000 1.149 497 D CA 0.133 54.253 54.000 0.200 0.000 0.878 497 D CB 0.402 41.349 40.800 0.244 0.000 1.198 497 D HN 0.364 nan 8.370 nan 0.000 0.446 498 F N -0.666 119.400 119.950 0.194 0.000 2.553 498 F HA 0.359 4.893 4.527 0.012 0.000 0.356 498 F C 1.537 177.517 175.800 0.300 0.000 1.142 498 F CA -1.544 56.581 58.000 0.207 0.000 1.322 498 F CB -0.864 38.242 39.000 0.178 0.000 1.126 498 F HN 0.514 nan 8.300 nan 0.000 0.599 499 G N 0.683 109.694 108.800 0.351 0.000 2.180 499 G HA2 0.055 4.022 3.960 0.013 0.000 0.263 499 G HA3 0.055 4.022 3.960 0.013 0.000 0.263 499 G C 1.130 176.068 174.900 0.064 0.000 0.989 499 G CA 0.661 45.739 45.100 -0.038 0.000 0.692 499 G HN 2.469 nan 8.290 nan 0.000 0.526 500 G N -1.050 107.833 108.800 0.139 0.000 2.283 500 G HA2 0.057 4.025 3.960 0.013 0.000 0.280 500 G HA3 0.057 4.025 3.960 0.013 0.000 0.280 500 G C 0.753 175.722 174.900 0.116 0.000 1.029 500 G CA 1.349 46.519 45.100 0.116 0.000 0.840 500 G HN 2.399 nan 8.290 nan 0.000 0.505 501 S N -0.660 115.168 115.700 0.213 0.000 2.579 501 S HA 0.636 5.114 4.470 0.013 0.000 0.275 501 S C 0.721 175.312 174.600 -0.015 0.000 1.345 501 S CA 0.304 58.597 58.200 0.154 0.000 1.031 501 S CB 1.656 65.124 63.200 0.447 0.000 0.892 501 S HN 0.755 nan 8.310 nan 0.000 0.529 502 S N 0.728 116.243 115.700 -0.308 0.000 2.652 502 S HA 0.691 5.168 4.470 0.013 0.000 0.270 502 S C 0.123 174.420 174.600 -0.504 0.000 1.243 502 S CA -0.492 57.394 58.200 -0.524 0.000 0.999 502 S CB 1.000 63.724 63.200 -0.793 0.000 0.973 502 S HN 1.271 nan 8.310 nan 0.000 0.544 503 V N -0.491 119.332 119.914 -0.151 0.000 3.114 503 V HA 0.800 4.928 4.120 0.013 0.000 0.308 503 V C -1.511 174.690 176.094 0.177 0.000 1.168 503 V CA -1.299 61.008 62.300 0.012 0.000 1.015 503 V CB 1.120 32.778 31.823 -0.275 0.000 1.050 503 V HN 0.925 nan 8.190 nan 0.000 0.433 504 Y N 0.553 120.838 120.300 -0.026 0.000 2.485 504 Y HA 0.887 5.444 4.550 0.013 0.000 0.345 504 Y C -1.592 174.129 175.900 -0.299 0.000 0.998 504 Y CA -1.511 56.544 58.100 -0.076 0.000 1.059 504 Y CB 2.011 40.468 38.460 -0.005 0.000 1.234 504 Y HN 0.674 nan 8.280 nan 0.000 0.461 505 Y N 1.962 122.312 120.300 0.085 0.000 2.386 505 Y HA 0.332 4.889 4.550 0.012 0.000 0.334 505 Y C -0.910 175.106 175.900 0.192 0.000 1.002 505 Y CA -0.978 57.154 58.100 0.054 0.000 1.068 505 Y CB 1.701 40.173 38.460 0.021 0.000 1.203 505 Y HN 0.836 nan 8.280 nan 0.000 0.443 506 H N 3.900 123.159 119.070 0.315 0.000 2.476 506 H HA 0.446 5.010 4.556 0.012 0.000 0.328 506 H C -0.886 174.576 175.328 0.223 0.000 1.073 506 H CA -0.848 55.342 56.048 0.236 0.000 1.229 506 H CB 0.815 30.706 29.762 0.216 0.000 1.432 506 H HN 0.493 nan 8.280 nan 0.000 0.477 507 I N 7.727 128.096 120.570 -0.335 0.000 2.278 507 I HA -0.070 4.108 4.170 0.013 0.000 0.296 507 I C 1.042 176.981 176.117 -0.297 0.000 1.121 507 I CA -0.095 61.081 61.300 -0.205 0.000 1.267 507 I CB -0.072 37.860 38.000 -0.113 0.000 1.447 507 I HN 0.686 nan 8.210 nan 0.000 0.509 508 L N 5.854 127.031 121.223 -0.076 0.000 2.072 508 L HA 0.042 4.389 4.340 0.013 0.000 0.205 508 L C 0.986 177.894 176.870 0.064 0.000 1.079 508 L CA 1.702 56.575 54.840 0.055 0.000 0.752 508 L CB -0.182 42.043 42.059 0.276 0.000 0.906 508 L HN 0.564 nan 8.230 nan 0.000 0.436 509 K N -1.566 118.871 120.400 0.062 0.000 2.535 509 K HA 0.507 4.834 4.320 0.013 0.000 0.251 509 K C -0.171 176.461 176.600 0.053 0.000 0.942 509 K CA 0.039 56.367 56.287 0.068 0.000 0.798 509 K CB 1.096 33.658 32.500 0.104 0.000 1.267 509 K HN 0.213 nan 8.250 nan 0.000 0.434 510 G N 2.549 111.377 108.800 0.046 0.000 2.513 510 G HA2 -0.185 3.783 3.960 0.013 0.000 0.227 510 G HA3 -0.185 3.783 3.960 0.013 0.000 0.227 510 G C -1.062 173.854 174.900 0.027 0.000 1.176 510 G CA 0.157 45.282 45.100 0.043 0.000 0.967 510 G HN 0.765 nan 8.290 nan 0.000 0.587 511 E N -0.412 119.805 120.200 0.029 0.000 2.380 511 E HA 0.580 4.938 4.350 0.013 0.000 0.281 511 E C -1.471 175.153 176.600 0.039 0.000 0.999 511 E CA -0.909 55.510 56.400 0.031 0.000 0.800 511 E CB 1.278 30.996 29.700 0.031 0.000 1.228 511 E HN 0.448 nan 8.360 nan 0.000 0.436 512 K N 3.332 123.770 120.400 0.064 0.000 2.422 512 K HA 0.554 4.882 4.320 0.013 0.000 0.251 512 K C -0.818 175.857 176.600 0.124 0.000 0.933 512 K CA -0.715 55.625 56.287 0.088 0.000 0.798 512 K CB 1.783 34.385 32.500 0.169 0.000 1.238 512 K HN 0.515 nan 8.250 nan 0.000 0.428 513 I N 2.587 123.196 120.570 0.066 0.000 2.418 513 I HA 0.326 4.503 4.170 0.013 0.000 0.287 513 I C -0.761 175.264 176.117 -0.153 0.000 1.008 513 I CA -0.802 60.492 61.300 -0.011 0.000 1.104 513 I CB 0.851 38.813 38.000 -0.062 0.000 1.264 513 I HN 0.296 nan 8.210 nan 0.000 0.438 514 F N 5.493 125.290 119.950 -0.255 0.000 2.408 514 F HA 0.430 4.965 4.527 0.013 0.000 0.344 514 F C -0.376 175.260 175.800 -0.274 0.000 1.112 514 F CA -0.441 57.469 58.000 -0.149 0.000 1.096 514 F CB 0.955 39.931 39.000 -0.041 0.000 1.129 514 F HN 0.237 nan 8.300 nan 0.000 0.486 515 Y N 4.949 125.464 120.300 0.358 0.000 2.369 515 Y HA 0.563 5.120 4.550 0.012 0.000 0.337 515 Y C 0.178 176.397 175.900 0.532 0.000 0.961 515 Y CA -1.048 57.332 58.100 0.466 0.000 1.186 515 Y CB 0.853 39.671 38.460 0.597 0.000 1.139 515 Y HN 0.380 nan 8.280 nan 0.000 0.494 516 I N 0.176 121.101 120.570 0.591 0.000 2.689 516 I HA 1.063 5.241 4.170 0.013 0.000 0.299 516 I C -1.094 175.343 176.117 0.533 0.000 1.059 516 I CA -1.183 60.469 61.300 0.588 0.000 1.055 516 I CB 2.437 40.740 38.000 0.505 0.000 1.243 516 I HN 0.545 nan 8.210 nan 0.000 0.425 517 A N 3.711 126.823 122.820 0.486 0.000 2.422 517 A HA 0.866 5.193 4.320 0.013 0.000 0.302 517 A C -0.169 177.395 177.584 -0.033 0.000 1.041 517 A CA -0.518 51.670 52.037 0.252 0.000 0.708 517 A CB 1.437 20.544 19.000 0.177 0.000 1.257 517 A HN 1.244 nan 8.150 nan 0.000 0.414 518 A N 2.797 125.372 122.820 -0.410 0.000 2.466 518 A HA 0.576 4.903 4.320 0.013 0.000 0.238 518 A C -2.163 174.953 177.584 -0.781 0.000 1.074 518 A CA -1.016 50.292 52.037 -1.215 0.000 0.774 518 A CB -0.425 18.099 19.000 -0.794 0.000 1.015 518 A HN 0.508 nan 8.150 nan 0.000 0.498 519 P HA 0.116 nan 4.420 nan 0.000 0.225 519 P C 0.069 176.856 177.300 -0.855 0.000 1.768 519 P CA 0.070 62.707 63.100 -0.771 0.000 0.943 519 P CB -0.867 30.480 31.700 -0.587 0.000 1.936 520 T N -3.199 110.977 114.554 -0.630 0.000 2.874 520 T HA 0.240 4.598 4.350 0.013 0.000 0.281 520 T C 1.259 175.658 174.700 -0.502 0.000 0.994 520 T CA -0.567 61.250 62.100 -0.471 0.000 1.015 520 T CB 1.441 70.149 68.868 -0.267 0.000 1.028 520 T HN 0.091 nan 8.240 nan 0.000 0.523 521 E N 0.064 120.074 120.200 -0.316 0.000 2.085 521 E HA -0.234 4.123 4.350 0.013 0.000 0.194 521 E C 2.072 178.643 176.600 -0.048 0.000 0.994 521 E CA 1.316 57.617 56.400 -0.165 0.000 0.801 521 E CB -0.074 29.576 29.700 -0.083 0.000 0.743 521 E HN 0.729 nan 8.360 nan 0.000 0.453 522 Q N 1.161 120.927 119.800 -0.058 0.000 2.079 522 Q HA -0.149 4.198 4.340 0.013 0.000 0.200 522 Q C 1.672 177.701 176.000 0.049 0.000 0.974 522 Q CA 1.582 57.383 55.803 -0.003 0.000 0.840 522 Q CB -0.134 28.590 28.738 -0.023 0.000 0.898 522 Q HN 0.132 nan 8.270 nan 0.000 0.430 523 N N -0.481 118.230 118.700 0.018 0.000 2.120 523 N HA -0.124 4.624 4.740 0.013 0.000 0.188 523 N C 1.343 177.043 175.510 0.316 0.000 1.024 523 N CA 1.068 54.194 53.050 0.127 0.000 0.852 523 N CB -0.417 38.090 38.487 0.033 0.000 1.003 523 N HN 0.224 nan 8.380 nan 0.000 0.424 524 F N 1.376 121.346 119.950 0.034 0.000 2.102 524 F HA -0.013 4.522 4.527 0.013 0.000 0.298 524 F C 2.416 178.278 175.800 0.105 0.000 1.105 524 F CA 0.482 58.523 58.000 0.068 0.000 1.239 524 F CB -1.246 37.772 39.000 0.029 0.000 0.991 524 F HN 0.005 nan 8.300 nan 0.000 0.474 525 A N -0.129 122.849 122.820 0.263 0.000 1.902 525 A HA -0.057 4.270 4.320 0.013 0.000 0.217 525 A C 2.464 180.135 177.584 0.144 0.000 1.181 525 A CA 1.969 54.099 52.037 0.155 0.000 0.623 525 A CB -1.206 17.855 19.000 0.102 0.000 0.818 525 A HN 0.295 nan 8.150 nan 0.000 0.443 526 A N -1.614 121.321 122.820 0.192 0.000 1.898 526 A HA -0.056 4.271 4.320 0.013 0.000 0.216 526 A C 2.143 179.923 177.584 0.325 0.000 1.181 526 A CA 1.580 53.759 52.037 0.237 0.000 0.620 526 A CB -0.767 18.375 19.000 0.238 0.000 0.819 526 A HN 0.750 nan 8.150 nan 0.000 0.442 527 Y N 0.388 120.764 120.300 0.127 0.000 2.200 527 Y HA -0.224 4.334 4.550 0.012 0.000 0.290 527 Y C 2.517 178.356 175.900 -0.102 0.000 1.137 527 Y CA 2.215 60.176 58.100 -0.230 0.000 1.163 527 Y CB -0.432 37.788 38.460 -0.400 0.000 0.988 527 Y HN 0.485 nan 8.280 nan 0.000 0.518 528 Q N 0.225 119.958 119.800 -0.112 0.000 2.061 528 Q HA -0.227 4.120 4.340 0.013 0.000 0.204 528 Q C 2.340 178.239 176.000 -0.169 0.000 0.984 528 Q CA 1.829 57.518 55.803 -0.191 0.000 0.846 528 Q CB -0.408 28.304 28.738 -0.044 0.000 0.902 528 Q HN 0.594 nan 8.270 nan 0.000 0.421 529 A N 0.797 123.585 122.820 -0.053 0.000 1.902 529 A HA -0.253 4.075 4.320 0.013 0.000 0.217 529 A C 2.074 179.632 177.584 -0.042 0.000 1.181 529 A CA 1.695 53.716 52.037 -0.026 0.000 0.623 529 A CB -1.182 17.838 19.000 0.034 0.000 0.818 529 A HN 0.689 nan 8.150 nan 0.000 0.443 530 H N -0.480 118.520 119.070 -0.117 0.000 2.353 530 H HA -0.084 4.479 4.556 0.013 0.000 0.300 530 H C 1.544 176.732 175.328 -0.234 0.000 1.090 530 H CA 1.689 57.666 56.048 -0.118 0.000 1.327 530 H CB 0.076 29.818 29.762 -0.033 0.000 1.383 530 H HN 0.401 nan 8.280 nan 0.000 0.508 531 E N -0.029 119.926 120.200 -0.408 0.000 2.274 531 E HA -0.066 4.292 4.350 0.013 0.000 0.194 531 E C 1.951 178.378 176.600 -0.288 0.000 0.996 531 E CA 1.283 57.425 56.400 -0.431 0.000 0.840 531 E CB -0.025 29.325 29.700 -0.583 0.000 0.772 531 E HN 0.689 nan 8.360 nan 0.000 0.491 532 T N -2.627 111.789 114.554 -0.231 0.000 3.040 532 T HA 0.110 4.467 4.350 0.013 0.000 0.250 532 T C 1.125 175.743 174.700 -0.137 0.000 1.058 532 T CA -0.113 61.892 62.100 -0.159 0.000 0.988 532 T CB 0.309 69.103 68.868 -0.122 0.000 0.993 532 T HN -0.062 nan 8.240 nan 0.000 0.519 533 S N 2.522 118.124 115.700 -0.163 0.000 2.564 533 S HA 0.296 4.773 4.470 0.013 0.000 0.278 533 S C -1.517 173.001 174.600 -0.136 0.000 1.333 533 S CA -1.152 56.968 58.200 -0.133 0.000 1.048 533 S CB 0.994 64.115 63.200 -0.132 0.000 0.900 533 S HN 0.100 nan 8.310 nan 0.000 0.505 534 P HA 0.125 nan 4.420 nan 0.000 0.231 534 P C -0.177 177.079 177.300 -0.074 0.000 1.168 534 P CA 0.088 63.143 63.100 -0.076 0.000 0.779 534 P CB -0.131 31.537 31.700 -0.053 0.000 0.844 535 D N 0.582 120.937 120.400 -0.076 0.000 2.488 535 D HA -0.001 4.646 4.640 0.013 0.000 0.238 535 D C 0.890 177.146 176.300 -0.074 0.000 1.138 535 D CA 0.873 54.837 54.000 -0.060 0.000 0.873 535 D CB 0.569 41.347 40.800 -0.036 0.000 1.183 535 D HN 0.047 nan 8.370 nan 0.000 0.458 536 T N -1.252 113.271 114.554 -0.052 0.000 3.170 536 T HA 0.082 4.440 4.350 0.013 0.000 0.288 536 T C 1.178 175.844 174.700 -0.057 0.000 0.992 536 T CA 0.301 62.376 62.100 -0.041 0.000 0.909 536 T CB -0.202 68.649 68.868 -0.028 0.000 1.133 536 T HN 0.380 nan 8.240 nan 0.000 0.530 537 T N -1.284 113.258 114.554 -0.020 0.000 3.001 537 T HA 0.217 4.575 4.350 0.013 0.000 0.251 537 T C 0.574 175.332 174.700 0.098 0.000 1.040 537 T CA -0.019 62.087 62.100 0.010 0.000 0.985 537 T CB -0.063 68.818 68.868 0.021 0.000 1.011 537 T HN 0.260 nan 8.240 nan 0.000 0.509 538 T N 2.488 117.125 114.554 0.139 0.000 2.749 538 T HA 0.361 4.719 4.350 0.013 0.000 0.287 538 T C -1.174 173.747 174.700 0.368 0.000 0.970 538 T CA -0.711 61.533 62.100 0.240 0.000 0.980 538 T CB 0.675 69.665 68.868 0.203 0.000 0.924 538 T HN 0.416 nan 8.240 nan 0.000 0.456 539 W N 5.116 126.536 121.300 0.200 0.000 2.303 539 W HA 0.268 4.936 4.660 0.012 0.000 0.318 539 W C 0.833 177.451 176.519 0.165 0.000 1.362 539 W CA -1.678 55.804 57.345 0.229 0.000 1.234 539 W CB -0.057 29.617 29.460 0.357 0.000 1.248 539 W HN 0.745 nan 8.180 nan 0.000 0.546 540 F N 4.729 124.359 119.950 -0.534 0.000 2.147 540 F HA -0.172 4.363 4.527 0.013 0.000 0.301 540 F C 2.045 177.310 175.800 -0.892 0.000 1.084 540 F CA 2.672 60.082 58.000 -0.983 0.000 1.268 540 F CB -0.770 37.317 39.000 -1.522 0.000 1.009 540 F HN 0.465 nan 8.300 nan 0.000 0.486 541 G N -0.497 107.483 108.800 -1.367 0.000 2.485 541 G HA2 -0.289 3.679 3.960 0.013 0.000 0.221 541 G HA3 -0.289 3.679 3.960 0.013 0.000 0.221 541 G C 1.285 175.965 174.900 -0.365 0.000 1.115 541 G CA 1.176 45.648 45.100 -1.047 0.000 0.751 541 G HN 0.381 nan 8.290 nan 0.000 0.567 542 D N 0.052 120.394 120.400 -0.096 0.000 2.323 542 D HA 0.021 4.668 4.640 0.013 0.000 0.209 542 D C 2.051 178.308 176.300 -0.071 0.000 0.973 542 D CA 0.420 54.463 54.000 0.072 0.000 0.874 542 D CB 0.126 41.077 40.800 0.252 0.000 0.930 542 D HN 0.634 nan 8.370 nan 0.000 0.521 543 I N -3.125 117.305 120.570 -0.234 0.000 3.856 543 I HA 0.467 4.644 4.170 0.013 0.000 0.330 543 I C 0.940 176.828 176.117 -0.381 0.000 1.546 543 I CA -0.393 60.778 61.300 -0.215 0.000 1.132 543 I CB 0.734 38.670 38.000 -0.106 0.000 1.157 543 I HN -0.247 nan 8.210 nan 0.000 0.440 544 A N 1.232 123.717 122.820 -0.558 0.000 2.460 544 A HA 0.230 4.558 4.320 0.013 0.000 0.258 544 A C 0.991 178.392 177.584 -0.305 0.000 1.300 544 A CA -0.238 51.409 52.037 -0.650 0.000 0.913 544 A CB -0.498 17.825 19.000 -1.128 0.000 1.031 544 A HN 0.525 nan 8.150 nan 0.000 0.512 545 N N -0.648 117.936 118.700 -0.193 0.000 2.716 545 N HA -0.222 4.526 4.740 0.013 0.000 0.250 545 N C 0.891 176.355 175.510 -0.077 0.000 1.033 545 N CA 1.793 54.781 53.050 -0.103 0.000 0.727 545 N CB -1.609 36.831 38.487 -0.078 0.000 0.950 545 N HN 1.507 nan 8.380 nan 0.000 0.541 546 G N -2.230 106.524 108.800 -0.077 0.000 2.155 546 G HA2 -0.239 3.728 3.960 0.013 0.000 0.257 546 G HA3 -0.239 3.728 3.960 0.013 0.000 0.257 546 G C 1.098 175.991 174.900 -0.013 0.000 0.983 546 G CA 1.101 46.187 45.100 -0.023 0.000 0.676 546 G HN 1.299 nan 8.290 nan 0.000 0.528 547 A N -0.886 121.897 122.820 -0.062 0.000 2.066 547 A HA 0.490 4.818 4.320 0.013 0.000 0.218 547 A C 1.420 179.035 177.584 0.051 0.000 1.157 547 A CA 1.509 53.533 52.037 -0.021 0.000 0.670 547 A CB 0.153 19.119 19.000 -0.057 0.000 0.804 547 A HN 1.070 nan 8.150 nan 0.000 0.453 548 V N 2.145 122.079 119.914 0.034 0.000 2.530 548 V HA 0.274 4.401 4.120 0.013 0.000 0.282 548 V C -0.140 176.120 176.094 0.276 0.000 1.048 548 V CA -0.229 62.176 62.300 0.175 0.000 0.997 548 V CB 1.024 32.916 31.823 0.116 0.000 0.987 548 V HN 0.350 nan 8.190 nan 0.000 0.477 549 K N 4.092 124.697 120.400 0.342 0.000 2.400 549 K HA 0.591 4.918 4.320 0.013 0.000 0.246 549 K C -0.674 176.120 176.600 0.325 0.000 0.995 549 K CA -0.997 55.471 56.287 0.301 0.000 0.840 549 K CB 2.559 35.199 32.500 0.235 0.000 1.293 549 K HN 0.584 nan 8.250 nan 0.000 0.445 550 R N 0.847 121.487 120.500 0.234 0.000 2.387 550 R HA 0.455 4.803 4.340 0.013 0.000 0.314 550 R C -1.040 175.291 176.300 0.051 0.000 0.958 550 R CA -0.601 55.572 56.100 0.122 0.000 0.846 550 R CB 1.164 31.560 30.300 0.160 0.000 1.147 550 R HN 0.456 nan 8.270 nan 0.000 0.447 551 V N 3.269 123.184 119.914 0.002 0.000 2.525 551 V HA 0.526 4.654 4.120 0.013 0.000 0.299 551 V C -1.042 175.059 176.094 0.011 0.000 1.034 551 V CA -0.656 61.651 62.300 0.011 0.000 0.863 551 V CB 1.908 33.731 31.823 0.000 0.000 0.999 551 V HN 0.487 nan 8.190 nan 0.000 0.423 552 V N 6.983 126.904 119.914 0.011 0.000 2.509 552 V HA 0.577 4.704 4.120 0.013 0.000 0.284 552 V C -0.202 175.909 176.094 0.029 0.000 1.047 552 V CA -0.197 62.117 62.300 0.024 0.000 0.952 552 V CB 1.360 33.194 31.823 0.018 0.000 0.988 552 V HN 0.827 nan 8.190 nan 0.000 0.469 553 I N 5.253 125.851 120.570 0.047 0.000 2.439 553 I HA 0.476 4.653 4.170 0.013 0.000 0.285 553 I C 0.038 176.174 176.117 0.031 0.000 1.021 553 I CA -0.293 61.026 61.300 0.031 0.000 1.091 553 I CB 1.571 39.586 38.000 0.024 0.000 1.242 553 I HN 0.538 nan 8.210 nan 0.000 0.439 554 K N 3.228 123.639 120.400 0.019 0.000 2.288 554 K HA 0.512 4.839 4.320 0.013 0.000 0.234 554 K C -0.227 176.371 176.600 -0.003 0.000 1.037 554 K CA -1.076 55.219 56.287 0.015 0.000 0.914 554 K CB 1.084 33.595 32.500 0.019 0.000 1.197 554 K HN 0.499 nan 8.250 nan 0.000 0.471 555 E N -0.000 120.199 120.200 -0.002 0.000 2.481 555 E HA -0.080 4.278 4.350 0.013 0.000 0.263 555 E C 0.620 177.206 176.600 -0.024 0.000 0.992 555 E CA 1.290 57.679 56.400 -0.019 0.000 0.938 555 E CB 0.054 29.760 29.700 0.010 0.000 0.933 555 E HN 0.722 nan 8.360 nan 0.000 0.453 556 G N 3.032 111.782 108.800 -0.083 0.000 2.245 556 G HA2 -0.335 3.633 3.960 0.013 0.000 0.264 556 G HA3 -0.335 3.633 3.960 0.013 0.000 0.264 556 G C 0.117 175.066 174.900 0.081 0.000 0.985 556 G CA 0.648 45.751 45.100 0.004 0.000 0.625 556 G HN 0.580 nan 8.290 nan 0.000 0.536 557 Q N 0.197 119.997 119.800 -0.000 0.000 2.212 557 Q HA 0.634 4.981 4.340 0.013 0.000 0.238 557 Q C -0.516 175.547 176.000 0.105 0.000 0.955 557 Q CA 0.064 55.906 55.803 0.064 0.000 0.906 557 Q CB 1.314 30.073 28.738 0.035 0.000 1.215 557 Q HN 0.208 nan 8.270 nan 0.000 0.478 558 T N 1.337 115.974 114.554 0.139 0.000 2.861 558 T HA 0.512 4.870 4.350 0.013 0.000 0.287 558 T C -1.378 173.364 174.700 0.070 0.000 1.003 558 T CA -0.601 61.603 62.100 0.174 0.000 0.977 558 T CB 1.134 70.097 68.868 0.158 0.000 0.996 558 T HN 0.296 nan 8.240 nan 0.000 0.448 559 L N 3.596 124.867 121.223 0.080 0.000 2.346 559 L HA 0.736 5.083 4.340 0.013 0.000 0.276 559 L C -1.699 175.205 176.870 0.058 0.000 1.006 559 L CA -0.679 54.161 54.840 0.001 0.000 0.817 559 L CB 1.220 43.190 42.059 -0.149 0.000 1.272 559 L HN 0.602 nan 8.230 nan 0.000 0.421 560 L N 6.525 127.808 121.223 0.102 0.000 2.372 560 L HA 0.574 4.922 4.340 0.013 0.000 0.274 560 L C -0.955 176.155 176.870 0.399 0.000 0.988 560 L CA -0.273 54.752 54.840 0.309 0.000 0.833 560 L CB 1.656 43.879 42.059 0.274 0.000 1.236 560 L HN 0.491 nan 8.230 nan 0.000 0.410 561 I N 4.937 125.651 120.570 0.240 0.000 2.436 561 I HA 0.455 4.632 4.170 0.013 0.000 0.289 561 I C -2.167 173.769 176.117 -0.303 0.000 1.010 561 I CA -1.895 59.359 61.300 -0.077 0.000 1.098 561 I CB 2.324 40.195 38.000 -0.216 0.000 1.266 561 I HN 0.326 nan 8.210 nan 0.000 0.434 562 P HA 0.197 nan 4.420 nan 0.000 0.279 562 P C -0.501 176.689 177.300 -0.183 0.000 1.282 562 P CA -0.452 62.097 63.100 -0.917 0.000 0.788 562 P CB 0.616 31.650 31.700 -1.110 0.000 1.139 563 A N -0.614 122.130 122.820 -0.127 0.000 2.540 563 A HA 0.393 4.721 4.320 0.013 0.000 0.239 563 A C 1.414 179.086 177.584 0.145 0.000 1.061 563 A CA 0.978 53.025 52.037 0.016 0.000 0.758 563 A CB -1.740 17.243 19.000 -0.028 0.000 0.991 563 A HN 0.892 nan 8.150 nan 0.000 0.502 564 G N 0.834 109.745 108.800 0.185 0.000 2.213 564 G HA2 -0.237 3.730 3.960 0.013 0.000 0.236 564 G HA3 -0.237 3.730 3.960 0.013 0.000 0.236 564 G C -0.017 175.019 174.900 0.228 0.000 0.991 564 G CA 0.114 45.364 45.100 0.250 0.000 0.629 564 G HN 0.801 nan 8.290 nan 0.000 0.517 565 W N 1.152 122.516 121.300 0.107 0.000 2.308 565 W HA 0.593 5.260 4.660 0.012 0.000 0.324 565 W C 0.976 177.600 176.519 0.175 0.000 1.387 565 W CA -0.302 57.115 57.345 0.121 0.000 1.250 565 W CB 0.257 29.754 29.460 0.062 0.000 1.257 565 W HN 0.127 nan 8.180 nan 0.000 0.554 566 I N 6.585 127.319 120.570 0.273 0.000 2.396 566 I HA 0.114 4.291 4.170 0.013 0.000 0.289 566 I C 0.427 176.743 176.117 0.332 0.000 1.056 566 I CA -0.142 61.200 61.300 0.069 0.000 1.365 566 I CB 0.174 38.100 38.000 -0.122 0.000 1.407 566 I HN 0.379 nan 8.210 nan 0.000 0.509 567 H N 4.946 124.045 119.070 0.049 0.000 2.996 567 H HA 0.852 5.415 4.556 0.013 0.000 0.368 567 H C -1.716 173.484 175.328 -0.212 0.000 1.185 567 H CA -1.267 54.858 56.048 0.128 0.000 1.160 567 H CB 1.336 31.212 29.762 0.190 0.000 1.820 567 H HN 0.566 nan 8.280 nan 0.000 0.547 568 A N 1.714 124.334 122.820 -0.333 0.000 2.384 568 A HA 0.704 5.032 4.320 0.013 0.000 0.312 568 A C -1.011 176.435 177.584 -0.230 0.000 1.113 568 A CA -0.691 50.989 52.037 -0.595 0.000 0.779 568 A CB 1.902 20.180 19.000 -1.204 0.000 1.307 568 A HN 0.427 nan 8.150 nan 0.000 0.436 569 V N 1.244 120.932 119.914 -0.377 0.000 2.686 569 V HA 0.529 4.657 4.120 0.013 0.000 0.306 569 V C -1.006 175.027 176.094 -0.102 0.000 1.065 569 V CA -0.431 61.636 62.300 -0.388 0.000 0.894 569 V CB 1.492 32.867 31.823 -0.746 0.000 1.004 569 V HN 0.898 nan 8.190 nan 0.000 0.424 570 L N 3.881 125.220 121.223 0.194 0.000 2.334 570 L HA 0.815 5.162 4.340 0.013 0.000 0.276 570 L C 0.064 177.013 176.870 0.131 0.000 1.014 570 L CA 0.460 55.490 54.840 0.317 0.000 0.815 570 L CB 2.347 44.777 42.059 0.619 0.000 1.268 570 L HN 0.713 nan 8.230 nan 0.000 0.428 571 T N 5.875 120.490 114.554 0.102 0.000 2.963 571 T HA 0.354 4.712 4.350 0.013 0.000 0.343 571 T C -2.184 172.557 174.700 0.068 0.000 1.146 571 T CA -0.864 61.266 62.100 0.051 0.000 1.016 571 T CB 1.030 69.904 68.868 0.011 0.000 1.046 571 T HN 0.508 nan 8.240 nan 0.000 0.496 572 P HA 0.096 nan 4.420 nan 0.000 0.229 572 P C 0.093 177.407 177.300 0.024 0.000 1.160 572 P CA 0.365 63.496 63.100 0.052 0.000 0.777 572 P CB 0.424 32.151 31.700 0.045 0.000 0.814 573 V N -0.422 119.505 119.914 0.021 0.000 3.049 573 V HA 0.222 4.350 4.120 0.013 0.000 0.309 573 V C -0.683 175.421 176.094 0.017 0.000 1.148 573 V CA -0.956 61.348 62.300 0.006 0.000 0.990 573 V CB 2.298 34.129 31.823 0.013 0.000 1.039 573 V HN -0.268 nan 8.190 nan 0.000 0.430 574 D N 2.111 122.504 120.400 -0.012 0.000 2.533 574 D HA 0.323 4.970 4.640 0.013 0.000 0.236 574 D C -0.147 176.260 176.300 0.179 0.000 1.137 574 D CA 0.895 54.920 54.000 0.041 0.000 0.867 574 D CB 0.684 41.395 40.800 -0.149 0.000 1.170 574 D HN 0.511 nan 8.370 nan 0.000 0.474 575 S N 1.027 116.877 115.700 0.250 0.000 2.549 575 S HA 0.629 5.106 4.470 0.013 0.000 0.280 575 S C -1.194 173.433 174.600 0.044 0.000 1.109 575 S CA -0.756 57.516 58.200 0.120 0.000 0.905 575 S CB 1.933 65.158 63.200 0.041 0.000 1.081 575 S HN 0.309 nan 8.310 nan 0.000 0.477 576 L N 2.999 124.225 121.223 0.005 0.000 2.409 576 L HA 0.828 5.175 4.340 0.013 0.000 0.272 576 L C -1.571 175.279 176.870 -0.034 0.000 0.980 576 L CA -0.354 54.446 54.840 -0.067 0.000 0.826 576 L CB 1.488 43.552 42.059 0.008 0.000 1.268 576 L HN 0.507 nan 8.230 nan 0.000 0.407 577 V N 4.903 124.739 119.914 -0.130 0.000 2.841 577 V HA 0.538 4.665 4.120 0.013 0.000 0.310 577 V C -1.002 175.044 176.094 -0.080 0.000 1.090 577 V CA -0.556 61.732 62.300 -0.019 0.000 0.930 577 V CB 2.086 33.888 31.823 -0.036 0.000 1.014 577 V HN 0.524 nan 8.190 nan 0.000 0.425 578 F N 1.770 121.845 119.950 0.209 0.000 2.495 578 F HA 0.902 5.437 4.527 0.013 0.000 0.327 578 F C 0.731 176.677 175.800 0.243 0.000 1.103 578 F CA 0.016 58.182 58.000 0.276 0.000 0.949 578 F CB 2.365 41.533 39.000 0.280 0.000 1.142 578 F HN 0.707 nan 8.300 nan 0.000 0.457 579 G N 0.387 109.353 108.800 0.277 0.000 2.619 579 G HA2 0.687 4.654 3.960 0.013 0.000 0.305 579 G HA3 0.687 4.654 3.960 0.013 0.000 0.305 579 G C -1.294 173.322 174.900 -0.474 0.000 1.330 579 G CA -0.415 44.476 45.100 -0.348 0.000 0.789 579 G HN 0.987 nan 8.290 nan 0.000 0.487 580 G N -0.932 107.413 108.800 -0.757 0.000 2.411 580 G HA2 0.488 4.455 3.960 0.013 0.000 0.295 580 G HA3 0.488 4.455 3.960 0.013 0.000 0.295 580 G C -1.918 173.063 174.900 0.135 0.000 1.542 580 G CA -0.873 44.161 45.100 -0.111 0.000 0.814 580 G HN 0.677 nan 8.290 nan 0.000 0.557 581 N N -0.700 118.215 118.700 0.359 0.000 2.417 581 N HA 0.862 5.610 4.740 0.013 0.000 0.300 581 N C -0.714 175.161 175.510 0.608 0.000 1.102 581 N CA -0.467 52.859 53.050 0.460 0.000 0.886 581 N CB 1.770 40.620 38.487 0.603 0.000 1.203 581 N HN 0.650 nan 8.380 nan 0.000 0.496 582 F N -1.393 118.783 119.950 0.377 0.000 2.668 582 F HA 0.648 5.182 4.527 0.012 0.000 0.309 582 F C -1.877 174.122 175.800 0.333 0.000 1.117 582 F CA -1.271 56.934 58.000 0.343 0.000 0.951 582 F CB 1.123 40.265 39.000 0.236 0.000 1.323 582 F HN 0.088 nan 8.300 nan 0.000 0.451 583 L N 1.911 123.336 121.223 0.336 0.000 2.330 583 L HA 0.758 5.106 4.340 0.013 0.000 0.271 583 L C -1.006 176.052 176.870 0.314 0.000 1.013 583 L CA -0.890 54.031 54.840 0.136 0.000 0.816 583 L CB 2.163 44.143 42.059 -0.133 0.000 1.287 583 L HN 0.988 nan 8.230 nan 0.000 0.435 584 H N -0.481 118.652 119.070 0.105 0.000 3.046 584 H HA 0.331 4.894 4.556 0.012 0.000 0.361 584 H C -0.117 175.244 175.328 0.053 0.000 1.235 584 H CA -1.022 55.106 56.048 0.133 0.000 1.146 584 H CB 0.977 30.947 29.762 0.346 0.000 1.859 584 H HN 0.211 nan 8.280 nan 0.000 0.548 585 L N 2.114 123.363 121.223 0.044 0.000 2.081 585 L HA -0.053 4.294 4.340 0.013 0.000 0.212 585 L C 2.477 179.355 176.870 0.014 0.000 1.080 585 L CA 2.440 57.270 54.840 -0.016 0.000 0.754 585 L CB -1.068 41.023 42.059 0.052 0.000 0.893 585 L HN 1.086 nan 8.230 nan 0.000 0.433 586 G N -1.606 107.286 108.800 0.153 0.000 2.509 586 G HA2 -0.229 3.738 3.960 0.013 0.000 0.218 586 G HA3 -0.229 3.738 3.960 0.013 0.000 0.218 586 G C 1.224 176.143 174.900 0.032 0.000 1.124 586 G CA 0.531 45.747 45.100 0.192 0.000 0.776 586 G HN 0.394 nan 8.290 nan 0.000 0.547 587 N N -0.476 118.057 118.700 -0.278 0.000 2.282 587 N HA 0.156 4.904 4.740 0.013 0.000 0.240 587 N C 1.417 176.815 175.510 -0.187 0.000 1.182 587 N CA -0.417 52.478 53.050 -0.258 0.000 0.874 587 N CB 0.716 38.936 38.487 -0.445 0.000 1.126 587 N HN 0.159 nan 8.380 nan 0.000 0.516 588 L N 1.160 122.298 121.223 -0.143 0.000 2.013 588 L HA -0.160 4.188 4.340 0.013 0.000 0.212 588 L C 1.752 178.588 176.870 -0.056 0.000 1.073 588 L CA 2.015 56.799 54.840 -0.094 0.000 0.753 588 L CB -0.187 41.820 42.059 -0.088 0.000 0.890 588 L HN 0.187 nan 8.230 nan 0.000 0.432 589 E N -1.269 118.903 120.200 -0.047 0.000 2.051 589 E HA -0.294 4.063 4.350 0.013 0.000 0.192 589 E C 2.130 178.725 176.600 -0.009 0.000 0.991 589 E CA 1.693 58.078 56.400 -0.027 0.000 0.799 589 E CB -0.297 29.392 29.700 -0.019 0.000 0.748 589 E HN 0.463 nan 8.360 nan 0.000 0.449 590 M N 1.008 120.602 119.600 -0.009 0.000 2.159 590 M HA -0.197 4.291 4.480 0.013 0.000 0.263 590 M C 1.852 178.178 176.300 0.044 0.000 1.063 590 M CA 1.691 57.004 55.300 0.022 0.000 1.110 590 M CB 0.009 32.613 32.600 0.007 0.000 1.374 590 M HN -0.023 nan 8.290 nan 0.000 0.411 591 Q N -0.908 118.901 119.800 0.015 0.000 2.061 591 Q HA -0.193 4.154 4.340 0.013 0.000 0.204 591 Q C 1.926 177.972 176.000 0.076 0.000 0.984 591 Q CA 1.900 57.739 55.803 0.060 0.000 0.846 591 Q CB -0.236 28.547 28.738 0.075 0.000 0.902 591 Q HN 0.449 nan 8.270 nan 0.000 0.421 592 M N -0.114 119.498 119.600 0.021 0.000 2.200 592 M HA -0.087 4.400 4.480 0.013 0.000 0.265 592 M C 1.883 177.939 176.300 -0.406 0.000 1.066 592 M CA 1.488 56.730 55.300 -0.098 0.000 1.127 592 M CB -0.756 31.792 32.600 -0.085 0.000 1.379 592 M HN 0.134 nan 8.290 nan 0.000 0.420 593 R N -0.471 119.948 120.500 -0.134 0.000 2.081 593 R HA -0.089 4.258 4.340 0.013 0.000 0.235 593 R C 2.251 178.582 176.300 0.052 0.000 1.131 593 R CA 1.237 57.350 56.100 0.021 0.000 0.960 593 R CB -0.600 29.816 30.300 0.193 0.000 0.856 593 R HN 0.200 nan 8.270 nan 0.000 0.436 594 V N 0.005 119.946 119.914 0.046 0.000 2.427 594 V HA -0.244 3.884 4.120 0.013 0.000 0.248 594 V C 1.890 177.955 176.094 -0.048 0.000 1.051 594 V CA 1.451 63.720 62.300 -0.051 0.000 1.048 594 V CB -0.629 31.186 31.823 -0.015 0.000 0.666 594 V HN 0.275 nan 8.190 nan 0.000 0.456 595 Y N 1.250 121.412 120.300 -0.231 0.000 2.114 595 Y HA -0.275 4.282 4.550 0.012 0.000 0.282 595 Y C 2.756 178.588 175.900 -0.115 0.000 1.165 595 Y CA 1.971 59.906 58.100 -0.276 0.000 1.148 595 Y CB -0.541 37.738 38.460 -0.301 0.000 0.972 595 Y HN 0.412 nan 8.280 nan 0.000 0.504 596 H N -1.051 118.004 119.070 -0.025 0.000 2.389 596 H HA -0.126 4.438 4.556 0.012 0.000 0.299 596 H C 2.270 177.528 175.328 -0.118 0.000 1.081 596 H CA 1.443 57.434 56.048 -0.096 0.000 1.345 596 H CB -0.923 28.845 29.762 0.011 0.000 1.393 596 H HN 0.401 nan 8.280 nan 0.000 0.520 597 L N 1.475 122.708 121.223 0.017 0.000 1.994 597 L HA -0.137 4.210 4.340 0.013 0.000 0.208 597 L C 2.128 178.949 176.870 -0.083 0.000 1.071 597 L CA 1.699 56.504 54.840 -0.059 0.000 0.745 597 L CB -0.570 41.364 42.059 -0.208 0.000 0.892 597 L HN 0.131 nan 8.230 nan 0.000 0.431 598 E N -0.338 119.808 120.200 -0.091 0.000 2.049 598 E HA -0.267 4.090 4.350 0.013 0.000 0.198 598 E C 1.938 178.424 176.600 -0.191 0.000 1.007 598 E CA 1.611 57.971 56.400 -0.066 0.000 0.809 598 E CB -0.273 29.419 29.700 -0.012 0.000 0.749 598 E HN 0.558 nan 8.360 nan 0.000 0.450 599 N N 0.486 119.005 118.700 -0.302 0.000 2.149 599 N HA -0.160 4.588 4.740 0.013 0.000 0.188 599 N C 1.643 177.034 175.510 -0.197 0.000 1.019 599 N CA 1.316 54.172 53.050 -0.324 0.000 0.857 599 N CB -0.427 37.827 38.487 -0.389 0.000 0.997 599 N HN 0.166 nan 8.380 nan 0.000 0.426 600 A N 1.195 123.935 122.820 -0.135 0.000 1.877 600 A HA -0.049 4.278 4.320 0.013 0.000 0.216 600 A C 2.365 179.890 177.584 -0.098 0.000 1.186 600 A CA 0.912 52.892 52.037 -0.095 0.000 0.620 600 A CB -0.691 18.274 19.000 -0.058 0.000 0.822 600 A HN 0.200 nan 8.150 nan 0.000 0.443 601 I N -1.013 119.498 120.570 -0.098 0.000 2.163 601 I HA -0.289 3.888 4.170 0.013 0.000 0.243 601 I C 2.788 178.847 176.117 -0.097 0.000 1.085 601 I CA 1.489 62.731 61.300 -0.095 0.000 1.347 601 I CB -0.361 37.589 38.000 -0.083 0.000 1.044 601 I HN 0.296 nan 8.210 nan 0.000 0.408 602 R N 0.922 121.349 120.500 -0.122 0.000 2.094 602 R HA -0.220 4.127 4.340 0.013 0.000 0.239 602 R C 2.273 178.497 176.300 -0.127 0.000 1.137 602 R CA 1.703 57.713 56.100 -0.150 0.000 0.943 602 R CB -0.261 29.869 30.300 -0.285 0.000 0.850 602 R HN 0.326 nan 8.270 nan 0.000 0.433 603 K N -0.159 120.166 120.400 -0.126 0.000 2.281 603 K HA -0.194 4.134 4.320 0.013 0.000 0.203 603 K C 1.762 178.315 176.600 -0.079 0.000 1.046 603 K CA 1.193 57.420 56.287 -0.099 0.000 0.938 603 K CB 0.024 32.468 32.500 -0.094 0.000 0.737 603 K HN 0.303 nan 8.250 nan 0.000 0.458 604 E N 0.439 120.591 120.200 -0.080 0.000 2.340 604 E HA 0.065 4.423 4.350 0.013 0.000 0.198 604 E C 0.197 176.756 176.600 -0.068 0.000 0.961 604 E CA -0.034 56.324 56.400 -0.070 0.000 0.905 604 E CB 0.546 30.203 29.700 -0.072 0.000 0.884 604 E HN 0.244 nan 8.360 nan 0.000 0.491 605 I N -1.352 119.174 120.570 -0.073 0.000 2.433 605 I HA 0.444 4.622 4.170 0.013 0.000 0.292 605 I C -0.235 175.847 176.117 -0.058 0.000 1.001 605 I CA -1.038 60.222 61.300 -0.067 0.000 1.119 605 I CB 1.867 39.819 38.000 -0.079 0.000 1.289 605 I HN -0.249 nan 8.210 nan 0.000 0.438 606 R N 4.011 124.482 120.500 -0.049 0.000 4.138 606 R HA 0.296 4.644 4.340 0.013 0.000 0.206 606 R C -0.507 175.772 176.300 -0.034 0.000 1.667 606 R CA 0.082 56.158 56.100 -0.039 0.000 1.481 606 R CB 0.003 30.285 30.300 -0.030 0.000 1.388 606 R HN 0.784 nan 8.270 nan 0.000 0.776 607 S N 1.673 117.351 115.700 -0.037 0.000 2.397 607 S HA 0.111 4.589 4.470 0.013 0.000 0.190 607 S C -0.352 174.233 174.600 -0.025 0.000 1.100 607 S CA -0.701 57.480 58.200 -0.032 0.000 1.150 607 S CB 0.661 63.832 63.200 -0.048 0.000 1.302 607 S HN 0.493 nan 8.310 nan 0.000 0.417 608 E N 2.175 122.366 120.200 -0.014 0.000 2.438 608 E HA 0.046 4.404 4.350 0.013 0.000 0.192 608 E C 0.925 177.525 176.600 0.001 0.000 1.110 608 E CA 0.179 56.562 56.400 -0.028 0.000 0.893 608 E CB 0.094 29.772 29.700 -0.037 0.000 0.990 608 E HN 0.779 nan 8.360 nan 0.000 0.490 609 E N 0.589 120.799 120.200 0.018 0.000 2.208 609 E HA -0.033 4.325 4.350 0.013 0.000 0.193 609 E C 0.455 177.059 176.600 0.006 0.000 0.988 609 E CA 0.428 56.858 56.400 0.050 0.000 0.828 609 E CB 0.135 29.823 29.700 -0.019 0.000 0.763 609 E HN 0.069 nan 8.360 nan 0.000 0.478 610 K N 0.748 121.084 120.400 -0.107 0.000 2.489 610 K HA 0.077 4.405 4.320 0.013 0.000 0.278 610 K C -0.651 175.667 176.600 -0.471 0.000 1.000 610 K CA 0.430 56.552 56.287 -0.274 0.000 1.012 610 K CB 0.327 32.646 32.500 -0.301 0.000 0.903 610 K HN -0.089 nan 8.250 nan 0.000 0.485 611 F N 1.678 121.340 119.950 -0.479 0.000 2.579 611 F HA 0.372 4.906 4.527 0.013 0.000 0.324 611 F C -0.423 175.117 175.800 -0.433 0.000 1.058 611 F CA -0.589 57.152 58.000 -0.432 0.000 0.944 611 F CB 1.208 40.181 39.000 -0.045 0.000 1.245 611 F HN 0.384 nan 8.300 nan 0.000 0.477 612 Y N 0.537 121.113 120.300 0.460 0.000 2.621 612 Y HA 0.369 4.926 4.550 0.012 0.000 0.334 612 Y C -0.622 175.328 175.900 0.085 0.000 1.074 612 Y CA -1.435 56.845 58.100 0.299 0.000 1.149 612 Y CB 0.763 39.281 38.460 0.096 0.000 1.302 612 Y HN 0.387 nan 8.280 nan 0.000 0.501 613 F N 4.423 124.333 119.950 -0.068 0.000 2.557 613 F HA 0.198 4.733 4.527 0.013 0.000 0.384 613 F C -2.097 173.653 175.800 -0.084 0.000 1.057 613 F CA -1.839 55.911 58.000 -0.417 0.000 1.169 613 F CB 0.298 39.242 39.000 -0.092 0.000 1.070 613 F HN 0.172 nan 8.300 nan 0.000 0.554 614 P HA -0.024 nan 4.420 nan 0.000 0.263 614 P C -0.505 176.879 177.300 0.141 0.000 1.195 614 P CA 0.437 63.481 63.100 -0.093 0.000 0.762 614 P CB 0.328 31.856 31.700 -0.287 0.000 0.799 615 N N 1.047 119.862 118.700 0.191 0.000 2.725 615 N HA -0.243 4.505 4.740 0.013 0.000 0.249 615 N C 0.474 176.183 175.510 0.331 0.000 1.103 615 N CA 0.439 53.626 53.050 0.227 0.000 0.707 615 N CB -1.914 36.668 38.487 0.159 0.000 1.043 615 N HN 0.411 nan 8.380 nan 0.000 0.553 616 F N 1.112 121.196 119.950 0.222 0.000 2.043 616 F HA -0.241 4.294 4.527 0.012 0.000 0.297 616 F C 2.125 177.997 175.800 0.120 0.000 1.121 616 F CA 2.256 60.336 58.000 0.134 0.000 1.199 616 F CB 0.006 38.961 39.000 -0.074 0.000 0.968 616 F HN 0.238 nan 8.300 nan 0.000 0.478 617 E N -0.158 120.076 120.200 0.057 0.000 2.047 617 E HA -0.232 4.126 4.350 0.013 0.000 0.191 617 E C 2.124 178.923 176.600 0.332 0.000 0.987 617 E CA 1.249 57.575 56.400 -0.123 0.000 0.799 617 E CB -0.573 28.913 29.700 -0.357 0.000 0.752 617 E HN 0.364 nan 8.360 nan 0.000 0.449 618 L N 1.748 123.182 121.223 0.352 0.000 2.021 618 L HA -0.220 4.128 4.340 0.013 0.000 0.215 618 L C 2.262 179.372 176.870 0.400 0.000 1.074 618 L CA 1.561 56.652 54.840 0.419 0.000 0.760 618 L CB -0.658 41.581 42.059 0.300 0.000 0.889 618 L HN 0.203 nan 8.230 nan 0.000 0.433 619 L N -1.619 119.785 121.223 0.302 0.000 2.079 619 L HA -0.285 4.063 4.340 0.013 0.000 0.210 619 L C 2.371 179.282 176.870 0.068 0.000 1.081 619 L CA 1.707 56.686 54.840 0.230 0.000 0.752 619 L CB -0.440 41.691 42.059 0.122 0.000 0.896 619 L HN 0.416 nan 8.230 nan 0.000 0.433 620 H N -1.546 117.536 119.070 0.020 0.000 2.363 620 H HA -0.130 4.433 4.556 0.012 0.000 0.301 620 H C 1.724 177.044 175.328 -0.012 0.000 1.074 620 H CA 2.553 58.564 56.048 -0.062 0.000 1.354 620 H CB -0.355 29.321 29.762 -0.143 0.000 1.397 620 H HN 0.445 nan 8.280 nan 0.000 0.516 621 W N 0.108 121.572 121.300 0.273 0.000 2.338 621 W HA -0.213 4.455 4.660 0.013 0.000 0.304 621 W C 2.076 178.658 176.519 0.105 0.000 1.212 621 W CA 0.652 58.107 57.345 0.184 0.000 1.264 621 W CB -0.135 29.434 29.460 0.181 0.000 1.142 621 W HN 0.173 nan 8.180 nan 0.000 0.512 622 M N -1.709 118.074 119.600 0.305 0.000 2.229 622 M HA -0.169 4.318 4.480 0.013 0.000 0.264 622 M C 1.817 178.139 176.300 0.037 0.000 1.063 622 M CA 1.373 56.746 55.300 0.121 0.000 1.114 622 M CB -1.726 30.898 32.600 0.041 0.000 1.387 622 M HN 0.159 nan 8.290 nan 0.000 0.420 623 Y N 0.496 120.766 120.300 -0.050 0.000 2.243 623 Y HA -0.211 4.347 4.550 0.012 0.000 0.293 623 Y C 2.580 178.437 175.900 -0.072 0.000 1.124 623 Y CA 1.597 59.640 58.100 -0.095 0.000 1.159 623 Y CB -0.102 38.269 38.460 -0.149 0.000 1.008 623 Y HN 0.146 nan 8.280 nan 0.000 0.527 624 M N 0.461 120.129 119.600 0.112 0.000 2.065 624 M HA -0.187 4.301 4.480 0.013 0.000 0.259 624 M C 2.319 178.617 176.300 -0.003 0.000 1.069 624 M CA 1.846 57.167 55.300 0.036 0.000 1.110 624 M CB -0.602 31.986 32.600 -0.020 0.000 1.328 624 M HN 0.127 nan 8.290 nan 0.000 0.405 625 R N -0.333 120.186 120.500 0.032 0.000 2.062 625 R HA -0.123 4.224 4.340 0.013 0.000 0.231 625 R C 1.668 177.920 176.300 -0.080 0.000 1.136 625 R CA 1.983 58.092 56.100 0.015 0.000 0.948 625 R CB -0.561 29.782 30.300 0.072 0.000 0.845 625 R HN 0.444 nan 8.270 nan 0.000 0.430 626 N N -0.315 118.295 118.700 -0.149 0.000 2.300 626 N HA -0.065 4.682 4.740 0.013 0.000 0.179 626 N C 1.551 176.895 175.510 -0.276 0.000 1.016 626 N CA 0.967 53.873 53.050 -0.240 0.000 0.876 626 N CB 0.194 38.496 38.487 -0.308 0.000 0.979 626 N HN 0.077 nan 8.380 nan 0.000 0.432 627 V N -0.481 119.223 119.914 -0.350 0.000 2.870 627 V HA 0.106 4.233 4.120 0.013 0.000 0.232 627 V C 1.825 177.771 176.094 -0.247 0.000 1.161 627 V CA 0.230 62.278 62.300 -0.420 0.000 1.204 627 V CB -0.266 31.004 31.823 -0.922 0.000 1.003 627 V HN 0.024 nan 8.190 nan 0.000 0.499 628 L N -0.029 121.079 121.223 -0.192 0.000 2.023 628 L HA -0.022 4.325 4.340 0.013 0.000 0.205 628 L C 2.254 179.114 176.870 -0.016 0.000 1.073 628 L CA 1.647 56.460 54.840 -0.044 0.000 0.745 628 L CB -1.090 40.987 42.059 0.030 0.000 0.900 628 L HN 0.217 nan 8.230 nan 0.000 0.435 629 L N -0.533 120.676 121.223 -0.024 0.000 2.012 629 L HA -0.293 4.055 4.340 0.013 0.000 0.210 629 L C 2.562 179.426 176.870 -0.010 0.000 1.073 629 L CA 1.733 56.573 54.840 -0.000 0.000 0.748 629 L CB -0.150 41.910 42.059 0.001 0.000 0.891 629 L HN 0.386 nan 8.230 nan 0.000 0.431 630 E N 0.068 120.240 120.200 -0.046 0.000 2.070 630 E HA -0.266 4.091 4.350 0.013 0.000 0.197 630 E C 2.165 178.747 176.600 -0.030 0.000 1.004 630 E CA 1.696 58.065 56.400 -0.052 0.000 0.805 630 E CB 0.102 29.746 29.700 -0.093 0.000 0.744 630 E HN 0.281 nan 8.360 nan 0.000 0.451 631 K N 0.060 120.445 120.400 -0.025 0.000 2.057 631 K HA -0.123 4.204 4.320 0.013 0.000 0.207 631 K C 2.337 178.953 176.600 0.027 0.000 1.049 631 K CA 1.417 57.704 56.287 -0.000 0.000 0.931 631 K CB -0.337 32.172 32.500 0.014 0.000 0.714 631 K HN 0.340 nan 8.250 nan 0.000 0.440 632 I N 1.155 121.759 120.570 0.057 0.000 2.202 632 I HA -0.238 3.939 4.170 0.013 0.000 0.242 632 I C 2.263 178.405 176.117 0.042 0.000 1.091 632 I CA 1.264 62.617 61.300 0.088 0.000 1.368 632 I CB -0.717 37.377 38.000 0.157 0.000 1.058 632 I HN 0.129 nan 8.210 nan 0.000 0.410 633 T N 0.471 115.042 114.554 0.028 0.000 2.684 633 T HA -0.208 4.149 4.350 0.013 0.000 0.267 633 T C 1.737 176.436 174.700 -0.002 0.000 1.036 633 T CA 1.582 63.689 62.100 0.012 0.000 1.148 633 T CB -0.353 68.518 68.868 0.005 0.000 0.863 633 T HN 0.433 nan 8.240 nan 0.000 0.436 634 E N 1.115 121.311 120.200 -0.007 0.000 2.110 634 E HA -0.091 4.267 4.350 0.013 0.000 0.193 634 E C 2.587 179.176 176.600 -0.018 0.000 0.988 634 E CA 1.034 57.426 56.400 -0.014 0.000 0.804 634 E CB -0.245 29.445 29.700 -0.018 0.000 0.745 634 E HN 0.514 nan 8.360 nan 0.000 0.458 635 A N 1.874 124.683 122.820 -0.018 0.000 1.898 635 A HA -0.184 4.143 4.320 0.013 0.000 0.216 635 A C 1.882 179.440 177.584 -0.044 0.000 1.181 635 A CA 1.276 53.292 52.037 -0.036 0.000 0.620 635 A CB -0.368 18.604 19.000 -0.047 0.000 0.819 635 A HN 0.118 nan 8.150 nan 0.000 0.442 636 N N 0.161 118.841 118.700 -0.033 0.000 2.120 636 N HA -0.172 4.575 4.740 0.013 0.000 0.188 636 N C 1.829 177.324 175.510 -0.026 0.000 1.024 636 N CA 1.671 54.702 53.050 -0.032 0.000 0.852 636 N CB -0.507 37.972 38.487 -0.014 0.000 1.003 636 N HN 0.677 nan 8.380 nan 0.000 0.424 637 Q N 0.045 119.834 119.800 -0.019 0.000 2.224 637 Q HA -0.096 4.252 4.340 0.013 0.000 0.203 637 Q C 1.115 177.102 176.000 -0.021 0.000 0.970 637 Q CA 0.896 56.689 55.803 -0.017 0.000 0.865 637 Q CB 0.023 28.753 28.738 -0.013 0.000 0.922 637 Q HN 0.288 nan 8.270 nan 0.000 0.445 638 E N -0.460 119.724 120.200 -0.026 0.000 2.479 638 E HA 0.073 4.430 4.350 0.013 0.000 0.193 638 E C 0.593 177.173 176.600 -0.033 0.000 1.049 638 E CA 0.486 56.869 56.400 -0.027 0.000 0.870 638 E CB 0.146 29.829 29.700 -0.028 0.000 0.944 638 E HN 0.380 nan 8.360 nan 0.000 0.492 639 G N 0.463 109.240 108.800 -0.038 0.000 2.225 639 G HA2 -0.301 3.667 3.960 0.013 0.000 0.267 639 G HA3 -0.301 3.667 3.960 0.013 0.000 0.267 639 G C 0.134 174.998 174.900 -0.059 0.000 1.024 639 G CA 0.644 45.717 45.100 -0.046 0.000 0.784 639 G HN 0.265 nan 8.290 nan 0.000 0.507 640 S N 0.079 115.738 115.700 -0.067 0.000 2.537 640 S HA 0.412 4.889 4.470 0.013 0.000 0.275 640 S C 0.058 174.584 174.600 -0.125 0.000 1.272 640 S CA -0.354 57.798 58.200 -0.081 0.000 1.050 640 S CB 1.535 64.695 63.200 -0.068 0.000 0.961 640 S HN 0.408 nan 8.310 nan 0.000 0.496 641 D N 2.590 122.912 120.400 -0.130 0.000 2.339 641 D HA 0.166 4.814 4.640 0.013 0.000 0.241 641 D C 0.899 177.082 176.300 -0.196 0.000 1.183 641 D CA -0.147 53.740 54.000 -0.188 0.000 0.859 641 D CB 0.554 41.265 40.800 -0.148 0.000 1.067 641 D HN 0.453 nan 8.370 nan 0.000 0.484 642 M N 2.864 122.287 119.600 -0.294 0.000 2.358 642 M HA -0.134 4.353 4.480 0.013 0.000 0.264 642 M C 1.584 177.799 176.300 -0.142 0.000 1.064 642 M CA 1.050 56.220 55.300 -0.216 0.000 1.093 642 M CB 0.058 32.503 32.600 -0.259 0.000 1.401 642 M HN 0.255 nan 8.290 nan 0.000 0.440 643 R N 0.311 120.697 120.500 -0.190 0.000 2.237 643 R HA -0.087 4.261 4.340 0.013 0.000 0.219 643 R C 1.745 178.025 176.300 -0.032 0.000 1.080 643 R CA 0.910 56.969 56.100 -0.068 0.000 0.995 643 R CB -0.367 29.898 30.300 -0.059 0.000 0.875 643 R HN 0.501 nan 8.270 nan 0.000 0.462 644 E N 0.209 120.377 120.200 -0.052 0.000 2.028 644 E HA -0.141 4.217 4.350 0.013 0.000 0.191 644 E C 1.385 177.976 176.600 -0.014 0.000 0.988 644 E CA 0.906 57.287 56.400 -0.032 0.000 0.799 644 E CB 0.157 29.832 29.700 -0.041 0.000 0.755 644 E HN 0.247 nan 8.360 nan 0.000 0.447 645 Q N -0.797 118.996 119.800 -0.013 0.000 2.157 645 Q HA 0.163 4.510 4.340 0.013 0.000 0.235 645 Q C 0.115 176.125 176.000 0.017 0.000 0.803 645 Q CA 0.240 56.044 55.803 0.000 0.000 0.967 645 Q CB 1.544 30.279 28.738 -0.006 0.000 1.150 645 Q HN 0.201 nan 8.270 nan 0.000 0.482 646 E N 0.293 120.507 120.200 0.024 0.000 3.306 646 E HA 0.123 4.480 4.350 0.013 0.000 0.197 646 E C 0.737 177.400 176.600 0.105 0.000 0.980 646 E CA -0.052 56.382 56.400 0.057 0.000 1.259 646 E CB 0.749 30.480 29.700 0.052 0.000 1.112 646 E HN 0.051 nan 8.360 nan 0.000 0.458 647 K N 1.402 121.861 120.400 0.097 0.000 2.097 647 K HA -0.194 4.134 4.320 0.013 0.000 0.206 647 K C 1.732 178.441 176.600 0.182 0.000 1.049 647 K CA 2.121 58.500 56.287 0.154 0.000 0.933 647 K CB 0.035 32.601 32.500 0.110 0.000 0.717 647 K HN 0.243 nan 8.250 nan 0.000 0.442 648 N N 0.223 118.998 118.700 0.125 0.000 2.166 648 N HA -0.173 4.574 4.740 0.013 0.000 0.186 648 N C 1.608 177.187 175.510 0.115 0.000 1.019 648 N CA 1.167 54.280 53.050 0.106 0.000 0.856 648 N CB -0.142 38.399 38.487 0.090 0.000 0.993 648 N HN 0.058 nan 8.380 nan 0.000 0.426 649 I N 0.255 120.908 120.570 0.138 0.000 2.179 649 I HA -0.224 3.954 4.170 0.013 0.000 0.242 649 I C 2.226 178.448 176.117 0.175 0.000 1.088 649 I CA 1.132 62.518 61.300 0.144 0.000 1.357 649 I CB -1.503 36.579 38.000 0.138 0.000 1.051 649 I HN 0.524 nan 8.210 nan 0.000 0.409 650 W N 2.460 123.768 121.300 0.015 0.000 2.381 650 W HA -0.263 4.405 4.660 0.013 0.000 0.301 650 W C 2.562 179.082 176.519 0.003 0.000 1.205 650 W CA 2.334 59.682 57.345 0.006 0.000 1.285 650 W CB -0.114 29.348 29.460 0.003 0.000 1.133 650 W HN 0.312 nan 8.180 nan 0.000 0.521 651 T N -1.151 113.372 114.554 -0.053 0.000 2.857 651 T HA -0.025 4.333 4.350 0.013 0.000 0.266 651 T C 2.034 176.633 174.700 -0.169 0.000 1.048 651 T CA 1.502 63.493 62.100 -0.181 0.000 1.139 651 T CB -0.733 68.116 68.868 -0.030 0.000 0.874 651 T HN 0.079 nan 8.240 nan 0.000 0.455 652 A N 1.672 124.445 122.820 -0.078 0.000 1.933 652 A HA 0.010 4.337 4.320 0.013 0.000 0.218 652 A C 2.706 180.217 177.584 -0.121 0.000 1.175 652 A CA 1.915 53.910 52.037 -0.071 0.000 0.628 652 A CB -1.096 17.903 19.000 -0.002 0.000 0.814 652 A HN 0.557 nan 8.150 nan 0.000 0.444 653 S N -0.144 115.470 115.700 -0.143 0.000 2.356 653 S HA -0.233 4.244 4.470 0.013 0.000 0.223 653 S C 2.110 176.542 174.600 -0.280 0.000 1.032 653 S CA 1.665 59.759 58.200 -0.177 0.000 1.005 653 S CB -0.394 62.714 63.200 -0.154 0.000 0.867 653 S HN 0.720 nan 8.310 nan 0.000 0.449 654 Q N 0.449 119.994 119.800 -0.425 0.000 2.061 654 Q HA -0.074 4.274 4.340 0.013 0.000 0.204 654 Q C 2.188 178.026 176.000 -0.270 0.000 0.984 654 Q CA 1.407 56.967 55.803 -0.405 0.000 0.846 654 Q CB -0.407 28.024 28.738 -0.510 0.000 0.902 654 Q HN 0.525 nan 8.270 nan 0.000 0.421 655 I N 0.097 120.530 120.570 -0.229 0.000 2.202 655 I HA -0.291 3.887 4.170 0.013 0.000 0.242 655 I C 2.532 178.524 176.117 -0.209 0.000 1.091 655 I CA 1.026 62.218 61.300 -0.179 0.000 1.368 655 I CB -0.204 37.715 38.000 -0.134 0.000 1.058 655 I HN 0.300 nan 8.210 nan 0.000 0.410 656 M N 0.762 120.233 119.600 -0.216 0.000 2.117 656 M HA -0.260 4.228 4.480 0.013 0.000 0.262 656 M C 2.437 178.517 176.300 -0.368 0.000 1.065 656 M CA 1.810 56.945 55.300 -0.275 0.000 1.114 656 M CB -0.166 32.319 32.600 -0.190 0.000 1.361 656 M HN 0.067 nan 8.290 nan 0.000 0.408 657 K N 0.100 120.323 120.400 -0.295 0.000 2.063 657 K HA -0.176 4.152 4.320 0.013 0.000 0.208 657 K C 1.742 178.165 176.600 -0.295 0.000 1.048 657 K CA 1.607 57.720 56.287 -0.289 0.000 0.928 657 K CB -0.215 32.157 32.500 -0.213 0.000 0.713 657 K HN 0.411 nan 8.250 nan 0.000 0.442 658 A N 1.127 123.796 122.820 -0.252 0.000 1.933 658 A HA -0.199 4.128 4.320 0.013 0.000 0.218 658 A C 1.951 179.379 177.584 -0.260 0.000 1.175 658 A CA 1.927 53.841 52.037 -0.206 0.000 0.628 658 A CB -0.517 18.391 19.000 -0.153 0.000 0.814 658 A HN 0.552 nan 8.150 nan 0.000 0.444 659 E N -0.288 119.692 120.200 -0.366 0.000 2.106 659 E HA -0.097 4.261 4.350 0.013 0.000 0.192 659 E C 1.869 177.893 176.600 -0.960 0.000 0.984 659 E CA 1.473 57.560 56.400 -0.523 0.000 0.806 659 E CB -0.333 29.047 29.700 -0.533 0.000 0.750 659 E HN 0.625 nan 8.360 nan 0.000 0.458 660 M N 0.106 119.135 119.600 -0.952 0.000 2.394 660 M HA -0.045 4.442 4.480 0.013 0.000 0.264 660 M C 1.724 177.829 176.300 -0.325 0.000 1.073 660 M CA 0.798 55.541 55.300 -0.929 0.000 1.111 660 M CB 0.103 32.131 32.600 -0.953 0.000 1.401 660 M HN 0.013 nan 8.290 nan 0.000 0.448 661 E N 0.358 120.419 120.200 -0.231 0.000 2.077 661 E HA -0.186 4.171 4.350 0.013 0.000 0.193 661 E C 1.951 178.555 176.600 0.007 0.000 0.989 661 E CA 1.090 57.455 56.400 -0.058 0.000 0.800 661 E CB -0.339 29.321 29.700 -0.067 0.000 0.746 661 E HN 0.490 nan 8.360 nan 0.000 0.452 662 R N -0.076 120.394 120.500 -0.049 0.000 2.081 662 R HA -0.147 4.201 4.340 0.013 0.000 0.235 662 R C 2.108 178.558 176.300 0.251 0.000 1.131 662 R CA 1.404 57.540 56.100 0.060 0.000 0.960 662 R CB -0.099 30.220 30.300 0.032 0.000 0.856 662 R HN 0.171 nan 8.270 nan 0.000 0.436 663 W N 0.222 121.593 121.300 0.119 0.000 2.358 663 W HA -0.127 4.541 4.660 0.013 0.000 0.303 663 W C 2.102 178.747 176.519 0.210 0.000 1.208 663 W CA 0.339 57.797 57.345 0.188 0.000 1.274 663 W CB -0.934 28.680 29.460 0.256 0.000 1.138 663 W HN 0.124 nan 8.180 nan 0.000 0.515 664 M N 0.135 120.010 119.600 0.459 0.000 2.065 664 M HA -0.204 4.284 4.480 0.013 0.000 0.259 664 M C 1.750 178.177 176.300 0.212 0.000 1.069 664 M CA 2.064 57.571 55.300 0.344 0.000 1.110 664 M CB -1.461 31.323 32.600 0.307 0.000 1.328 664 M HN -0.045 nan 8.290 nan 0.000 0.405 665 D N -0.097 120.405 120.400 0.169 0.000 2.087 665 D HA -0.200 4.448 4.640 0.013 0.000 0.192 665 D C 2.038 178.405 176.300 0.112 0.000 0.993 665 D CA 1.523 55.591 54.000 0.114 0.000 0.828 665 D CB -0.242 40.609 40.800 0.085 0.000 0.968 665 D HN 0.220 nan 8.370 nan 0.000 0.448 666 R N 0.405 120.987 120.500 0.137 0.000 2.134 666 R HA -0.245 4.102 4.340 0.013 0.000 0.248 666 R C 2.223 178.584 176.300 0.101 0.000 1.143 666 R CA 2.114 58.284 56.100 0.116 0.000 0.957 666 R CB -0.370 30.019 30.300 0.147 0.000 0.867 666 R HN 0.337 nan 8.270 nan 0.000 0.441 667 E N 0.065 120.344 120.200 0.131 0.000 2.152 667 E HA -0.122 4.236 4.350 0.013 0.000 0.192 667 E C 2.028 178.670 176.600 0.070 0.000 0.983 667 E CA 0.692 57.151 56.400 0.099 0.000 0.818 667 E CB -0.008 29.765 29.700 0.122 0.000 0.758 667 E HN 0.445 nan 8.360 nan 0.000 0.467 668 L N 0.135 121.404 121.223 0.076 0.000 2.313 668 L HA 0.011 4.358 4.340 0.013 0.000 0.214 668 L C 2.534 179.430 176.870 0.043 0.000 1.119 668 L CA 0.569 55.441 54.840 0.054 0.000 0.809 668 L CB -0.079 42.014 42.059 0.058 0.000 0.933 668 L HN 0.061 nan 8.230 nan 0.000 0.449 669 R N -0.373 120.155 120.500 0.047 0.000 2.173 669 R HA 0.133 4.480 4.340 0.013 0.000 0.208 669 R C 1.361 177.678 176.300 0.028 0.000 1.035 669 R CA 0.753 56.874 56.100 0.035 0.000 1.004 669 R CB 0.307 30.629 30.300 0.036 0.000 0.917 669 R HN 0.329 nan 8.270 nan 0.000 0.462 670 L N -1.271 119.970 121.223 0.031 0.000 3.217 670 L HA 0.365 4.713 4.340 0.013 0.000 0.288 670 L C 0.482 177.364 176.870 0.020 0.000 1.202 670 L CA -0.096 54.757 54.840 0.022 0.000 1.027 670 L CB 1.089 43.160 42.059 0.020 0.000 1.427 670 L HN 0.219 nan 8.230 nan 0.000 0.600 671 G N 1.221 110.035 108.800 0.024 0.000 2.756 671 G HA2 -0.148 3.820 3.960 0.013 0.000 0.678 671 G HA3 -0.148 3.820 3.960 0.013 0.000 0.678 671 G C -2.848 172.066 174.900 0.022 0.000 1.349 671 G CA -1.098 44.014 45.100 0.019 0.000 0.847 671 G HN -0.055 nan 8.290 nan 0.000 0.548 672 P HA 0.326 nan 4.420 nan 0.000 0.271 672 P C 0.325 177.635 177.300 0.016 0.000 1.238 672 P CA -0.015 63.093 63.100 0.014 0.000 0.794 672 P CB 0.487 32.189 31.700 0.003 0.000 0.959 673 E N 0.348 120.559 120.200 0.018 0.000 2.369 673 E HA 0.065 4.423 4.350 0.013 0.000 0.255 673 E C 1.105 177.716 176.600 0.018 0.000 1.172 673 E CA -0.021 56.388 56.400 0.015 0.000 0.932 673 E CB 0.389 30.099 29.700 0.016 0.000 1.040 673 E HN 0.172 nan 8.360 nan 0.000 0.454 674 K N 0.521 120.933 120.400 0.019 0.000 2.032 674 K HA -0.163 4.165 4.320 0.013 0.000 0.209 674 K C 0.175 176.798 176.600 0.037 0.000 1.048 674 K CA 1.669 57.972 56.287 0.027 0.000 0.927 674 K CB -0.371 32.149 32.500 0.033 0.000 0.712 674 K HN 0.468 nan 8.250 nan 0.000 0.441 675 N N 0.357 119.087 118.700 0.050 0.000 3.105 675 N HA 0.280 5.027 4.740 0.013 0.000 0.256 675 N C -1.347 174.198 175.510 0.057 0.000 1.174 675 N CA -0.326 52.760 53.050 0.060 0.000 1.030 675 N CB 1.330 39.871 38.487 0.089 0.000 1.305 675 N HN 0.028 nan 8.380 nan 0.000 0.509 676 A N 1.187 124.032 122.820 0.041 0.000 2.311 676 A HA 0.564 4.892 4.320 0.013 0.000 0.306 676 A C 0.389 177.989 177.584 0.026 0.000 1.189 676 A CA -0.713 51.344 52.037 0.034 0.000 0.791 676 A CB 0.333 19.341 19.000 0.014 0.000 1.172 676 A HN 0.367 nan 8.150 nan 0.000 0.481 677 I N 2.240 122.834 120.570 0.040 0.000 2.339 677 I HA 0.030 4.208 4.170 0.013 0.000 0.245 677 I C 1.057 177.178 176.117 0.007 0.000 1.096 677 I CA 0.735 62.058 61.300 0.038 0.000 1.408 677 I CB -0.181 37.864 38.000 0.075 0.000 1.092 677 I HN 0.567 nan 8.210 nan 0.000 0.423 678 L N 3.135 124.345 121.223 -0.023 0.000 2.410 678 L HA 0.155 4.503 4.340 0.013 0.000 0.273 678 L C -2.033 174.761 176.870 -0.128 0.000 1.144 678 L CA -1.604 53.178 54.840 -0.096 0.000 0.863 678 L CB 0.368 42.296 42.059 -0.219 0.000 1.140 678 L HN -0.037 nan 8.230 nan 0.000 0.463 679 P HA 0.060 nan 4.420 nan 0.000 0.268 679 P C 0.728 177.948 177.300 -0.133 0.000 1.205 679 P CA -0.197 62.850 63.100 -0.088 0.000 0.771 679 P CB 0.640 32.305 31.700 -0.057 0.000 0.858 680 T N 0.538 115.032 114.554 -0.100 0.000 2.685 680 T HA -0.252 4.106 4.350 0.013 0.000 0.268 680 T C 1.359 175.996 174.700 -0.105 0.000 1.034 680 T CA 2.194 64.233 62.100 -0.101 0.000 1.149 680 T CB -0.714 68.128 68.868 -0.044 0.000 0.860 680 T HN 0.585 nan 8.240 nan 0.000 0.449 681 D N 0.669 121.025 120.400 -0.074 0.000 2.144 681 D HA -0.093 4.555 4.640 0.013 0.000 0.200 681 D C 1.750 178.009 176.300 -0.069 0.000 0.978 681 D CA 0.862 54.830 54.000 -0.053 0.000 0.833 681 D CB -0.168 40.613 40.800 -0.031 0.000 0.961 681 D HN 0.200 nan 8.370 nan 0.000 0.470 682 D N -0.002 120.339 120.400 -0.097 0.000 2.144 682 D HA -0.102 4.545 4.640 0.013 0.000 0.200 682 D C 1.946 178.144 176.300 -0.170 0.000 0.978 682 D CA 0.774 54.713 54.000 -0.101 0.000 0.833 682 D CB -0.083 40.660 40.800 -0.096 0.000 0.961 682 D HN 0.287 nan 8.370 nan 0.000 0.470 683 K N 0.453 120.642 120.400 -0.352 0.000 2.032 683 K HA -0.121 4.206 4.320 0.013 0.000 0.209 683 K C 1.951 178.445 176.600 -0.176 0.000 1.048 683 K CA 0.836 56.733 56.287 -0.651 0.000 0.927 683 K CB -0.137 31.778 32.500 -0.975 0.000 0.712 683 K HN 0.115 nan 8.250 nan 0.000 0.441 684 N N 1.194 119.847 118.700 -0.078 0.000 2.166 684 N HA -0.159 4.589 4.740 0.013 0.000 0.186 684 N C 1.533 177.075 175.510 0.054 0.000 1.019 684 N CA 1.194 54.261 53.050 0.029 0.000 0.856 684 N CB 0.153 38.651 38.487 0.018 0.000 0.993 684 N HN 0.179 nan 8.380 nan 0.000 0.426 685 K N 0.570 120.987 120.400 0.028 0.000 2.057 685 K HA -0.061 4.266 4.320 0.013 0.000 0.207 685 K C 2.156 178.803 176.600 0.079 0.000 1.049 685 K CA 0.959 57.272 56.287 0.043 0.000 0.931 685 K CB -0.031 32.484 32.500 0.025 0.000 0.714 685 K HN 0.205 nan 8.250 nan 0.000 0.440 686 I N 0.678 121.317 120.570 0.115 0.000 2.179 686 I HA -0.297 3.880 4.170 0.013 0.000 0.242 686 I C 2.323 178.561 176.117 0.201 0.000 1.088 686 I CA 0.971 62.383 61.300 0.187 0.000 1.357 686 I CB -0.210 37.983 38.000 0.322 0.000 1.051 686 I HN 0.190 nan 8.210 nan 0.000 0.409 687 M N 0.082 119.833 119.600 0.253 0.000 2.159 687 M HA -0.142 4.346 4.480 0.013 0.000 0.263 687 M C 2.402 178.768 176.300 0.109 0.000 1.063 687 M CA 1.768 57.185 55.300 0.195 0.000 1.110 687 M CB -0.902 31.839 32.600 0.235 0.000 1.374 687 M HN 0.224 nan 8.290 nan 0.000 0.411 688 I N -0.899 119.728 120.570 0.095 0.000 2.179 688 I HA -0.295 3.882 4.170 0.013 0.000 0.242 688 I C 2.681 178.833 176.117 0.058 0.000 1.088 688 I CA 1.306 62.645 61.300 0.065 0.000 1.357 688 I CB -0.447 37.584 38.000 0.053 0.000 1.051 688 I HN 0.283 nan 8.210 nan 0.000 0.409 689 S N 0.292 116.029 115.700 0.063 0.000 2.368 689 S HA -0.131 4.347 4.470 0.013 0.000 0.225 689 S C 2.100 176.732 174.600 0.053 0.000 1.030 689 S CA 1.255 59.487 58.200 0.053 0.000 0.999 689 S CB -0.215 63.016 63.200 0.053 0.000 0.844 689 S HN 0.218 nan 8.310 nan 0.000 0.459 690 V N 2.106 122.056 119.914 0.059 0.000 2.287 690 V HA -0.180 3.947 4.120 0.013 0.000 0.248 690 V C 2.643 178.761 176.094 0.039 0.000 1.053 690 V CA 2.167 64.493 62.300 0.043 0.000 1.027 690 V CB -0.749 31.089 31.823 0.026 0.000 0.646 690 V HN 0.442 nan 8.190 nan 0.000 0.447 691 R N -0.008 120.514 120.500 0.038 0.000 2.103 691 R HA -0.240 4.108 4.340 0.013 0.000 0.242 691 R C 2.437 178.765 176.300 0.046 0.000 1.142 691 R CA 2.071 58.191 56.100 0.033 0.000 0.960 691 R CB -0.394 29.925 30.300 0.033 0.000 0.858 691 R HN 0.475 nan 8.270 nan 0.000 0.439 692 K N 0.267 120.695 120.400 0.046 0.000 2.025 692 K HA -0.151 4.176 4.320 0.013 0.000 0.207 692 K C 2.067 178.700 176.600 0.056 0.000 1.049 692 K CA 1.263 57.578 56.287 0.046 0.000 0.933 692 K CB 0.211 32.734 32.500 0.038 0.000 0.714 692 K HN 0.064 nan 8.250 nan 0.000 0.438 693 Q N 0.334 120.173 119.800 0.064 0.000 2.230 693 Q HA -0.074 4.274 4.340 0.013 0.000 0.202 693 Q C 2.063 178.143 176.000 0.133 0.000 0.963 693 Q CA 0.691 56.541 55.803 0.079 0.000 0.866 693 Q CB 0.022 28.803 28.738 0.072 0.000 0.931 693 Q HN 0.371 nan 8.270 nan 0.000 0.452 694 I N 0.892 121.552 120.570 0.150 0.000 2.226 694 I HA -0.224 3.953 4.170 0.013 0.000 0.245 694 I C 2.280 178.535 176.117 0.231 0.000 1.100 694 I CA 1.238 62.685 61.300 0.244 0.000 1.374 694 I CB -0.908 37.158 38.000 0.110 0.000 1.057 694 I HN 0.302 nan 8.210 nan 0.000 0.413 695 E N 1.024 121.301 120.200 0.127 0.000 2.072 695 E HA -0.171 4.186 4.350 0.013 0.000 0.191 695 E C 2.384 179.028 176.600 0.073 0.000 0.985 695 E CA 0.971 57.427 56.400 0.094 0.000 0.801 695 E CB 0.024 29.760 29.700 0.060 0.000 0.750 695 E HN 0.412 nan 8.360 nan 0.000 0.452 696 I N 0.631 121.237 120.570 0.060 0.000 2.226 696 I HA -0.265 3.912 4.170 0.013 0.000 0.245 696 I C 2.613 178.729 176.117 -0.000 0.000 1.100 696 I CA 1.162 62.478 61.300 0.027 0.000 1.374 696 I CB -0.221 37.792 38.000 0.021 0.000 1.057 696 I HN 0.214 nan 8.210 nan 0.000 0.413 697 Q N 0.898 120.702 119.800 0.006 0.000 2.119 697 Q HA -0.162 4.185 4.340 0.013 0.000 0.201 697 Q C 1.994 177.891 176.000 -0.172 0.000 0.972 697 Q CA 2.282 58.004 55.803 -0.136 0.000 0.847 697 Q CB -0.449 28.148 28.738 -0.236 0.000 0.903 697 Q HN 0.377 nan 8.270 nan 0.000 0.433 698 T N 0.468 115.026 114.554 0.006 0.000 2.788 698 T HA -0.115 4.242 4.350 0.013 0.000 0.268 698 T C 1.508 176.205 174.700 -0.005 0.000 1.044 698 T CA 1.575 63.703 62.100 0.047 0.000 1.139 698 T CB -0.114 68.847 68.868 0.155 0.000 0.867 698 T HN 0.340 nan 8.240 nan 0.000 0.454 699 K N 0.489 120.886 120.400 -0.004 0.000 2.057 699 K HA 0.099 4.426 4.320 0.013 0.000 0.206 699 K C 2.222 178.799 176.600 -0.039 0.000 1.050 699 K CA 0.918 57.197 56.287 -0.013 0.000 0.935 699 K CB -0.277 32.221 32.500 -0.003 0.000 0.715 699 K HN 0.299 nan 8.250 nan 0.000 0.439 700 I N 1.474 122.006 120.570 -0.063 0.000 2.208 700 I HA -0.354 3.824 4.170 0.013 0.000 0.245 700 I C 2.383 178.442 176.117 -0.098 0.000 1.097 700 I CA 1.495 62.745 61.300 -0.083 0.000 1.363 700 I CB -0.207 37.727 38.000 -0.109 0.000 1.051 700 I HN 0.253 nan 8.210 nan 0.000 0.413 701 Q N 0.211 119.933 119.800 -0.129 0.000 2.119 701 Q HA -0.165 4.182 4.340 0.013 0.000 0.201 701 Q C 1.893 177.853 176.000 -0.066 0.000 0.972 701 Q CA 1.268 56.995 55.803 -0.127 0.000 0.847 701 Q CB -0.115 28.519 28.738 -0.173 0.000 0.903 701 Q HN 0.496 nan 8.270 nan 0.000 0.433 702 N N 0.645 119.320 118.700 -0.043 0.000 2.331 702 N HA -0.057 4.691 4.740 0.013 0.000 0.180 702 N C 1.298 176.795 175.510 -0.023 0.000 1.019 702 N CA 1.011 54.048 53.050 -0.021 0.000 0.881 702 N CB -0.188 38.295 38.487 -0.006 0.000 0.972 702 N HN 0.195 nan 8.380 nan 0.000 0.435 703 A N 0.825 123.627 122.820 -0.030 0.000 2.248 703 A HA -0.076 4.252 4.320 0.013 0.000 0.210 703 A C 1.659 179.228 177.584 -0.026 0.000 1.174 703 A CA 0.899 52.920 52.037 -0.026 0.000 0.750 703 A CB -0.245 18.737 19.000 -0.029 0.000 0.780 703 A HN 0.234 nan 8.150 nan 0.000 0.478 704 K N 0.209 120.591 120.400 -0.030 0.000 2.404 704 K HA 0.069 4.397 4.320 0.013 0.000 0.194 704 K C -0.301 176.287 176.600 -0.019 0.000 1.023 704 K CA -0.099 56.172 56.287 -0.026 0.000 1.094 704 K CB 0.066 32.546 32.500 -0.033 0.000 0.841 704 K HN 0.547 nan 8.250 nan 0.000 0.523 705 N N 1.703 120.394 118.700 -0.015 0.000 2.514 705 N HA 0.128 4.875 4.740 0.013 0.000 0.277 705 N C -0.555 174.950 175.510 -0.008 0.000 1.126 705 N CA 0.108 53.152 53.050 -0.010 0.000 0.978 705 N CB 0.816 39.300 38.487 -0.006 0.000 1.106 705 N HN -0.131 nan 8.380 nan 0.000 0.461 706 K N 0.000 120.396 120.400 -0.006 0.000 2.780 706 K HA 0.000 4.328 4.320 0.013 0.000 0.191 706 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 706 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 706 K HN 0.000 nan 8.250 nan 0.000 0.543