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 1n67_1_A DATA FIRST_RESID 229 DATA SEQUENCE GTDITNQLTN VTVGIDSGTT VYPHQAGYVK LNYGFSVPNS AVKGDTFKIT DATA SEQUENCE VPKELNLNGV TSTAKVPPIM AGDQVLANGV IDSDGNVIYT FTDYVNTKDD DATA SEQUENCE VKATLTMPAY IDPENVKKTG NVTLATGIGS TTANKTVLVD YEKYGKFYNL DATA SEQUENCE SIKGTIDQID KTNNTYRQTI YVNPSGDNVI APVLTGNLKP NTDSNALIDQ DATA SEQUENCE QNTSIKVYKV DNAADLSESY FVNPENFEDV TNSVNITFPN PNQYKVEFNT DATA SEQUENCE PDDQITTPYI VVVNGHIDPN SKGDLALRST LYGYNSNIIW RSMSWDNEVA DATA SEQUENCE FNNGSGSGDG IDKPVVPEQP DEPGEIEPIP EK 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 229 G HA2 0.000 nan 3.960 nan 0.000 0.244 229 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 229 G C 0.000 174.930 174.900 0.051 0.000 0.946 229 G CA 0.000 45.130 45.100 0.050 0.000 0.502 230 T N 1.183 115.773 114.554 0.061 0.000 2.794 230 T HA 0.270 4.620 4.350 0.000 0.000 0.296 230 T C -0.246 174.502 174.700 0.079 0.000 0.949 230 T CA 0.004 62.138 62.100 0.056 0.000 1.101 230 T CB 1.748 70.643 68.868 0.045 0.000 0.905 230 T HN 0.233 nan 8.240 nan 0.000 0.516 231 D N 3.528 123.967 120.400 0.065 0.000 2.359 231 D HA 0.034 4.675 4.640 0.000 0.000 0.250 231 D C 1.051 177.402 176.300 0.086 0.000 1.264 231 D CA -0.554 53.494 54.000 0.080 0.000 0.911 231 D CB 0.163 40.994 40.800 0.052 0.000 1.056 231 D HN 0.636 nan 8.370 nan 0.000 0.499 232 I N 0.862 121.507 120.570 0.125 0.000 3.858 232 I HA 0.085 4.255 4.170 0.000 0.000 0.325 232 I C 1.123 177.283 176.117 0.072 0.000 1.403 232 I CA -0.505 60.846 61.300 0.086 0.000 1.169 232 I CB -0.055 37.986 38.000 0.067 0.000 1.077 232 I HN -0.010 nan 8.210 nan 0.000 0.403 233 T N 1.892 116.506 114.554 0.100 0.000 2.653 233 T HA -0.181 4.169 4.350 0.000 0.000 0.268 233 T C 1.554 176.256 174.700 0.002 0.000 1.035 233 T CA 2.218 64.358 62.100 0.067 0.000 1.154 233 T CB -0.379 68.545 68.868 0.094 0.000 0.862 233 T HN 0.508 nan 8.240 nan 0.000 0.441 234 N N 1.104 119.813 118.700 0.016 0.000 2.550 234 N HA 0.005 4.745 4.740 0.000 0.000 0.186 234 N C 1.590 177.097 175.510 -0.005 0.000 1.110 234 N CA 0.488 53.542 53.050 0.006 0.000 0.912 234 N CB -0.064 38.431 38.487 0.013 0.000 0.968 234 N HN 0.600 nan 8.380 nan 0.000 0.448 235 Q N -0.230 119.563 119.800 -0.012 0.000 2.319 235 Q HA 0.232 4.572 4.340 0.000 0.000 0.209 235 Q C 0.055 176.034 176.000 -0.034 0.000 0.884 235 Q CA -0.100 55.692 55.803 -0.018 0.000 0.938 235 Q CB 0.716 29.446 28.738 -0.014 0.000 1.098 235 Q HN 0.279 nan 8.270 nan 0.000 0.517 236 L N 2.138 123.323 121.223 -0.064 0.000 2.456 236 L HA 0.133 4.473 4.340 0.000 0.000 0.272 236 L C 0.658 177.517 176.870 -0.019 0.000 1.189 236 L CA 0.045 54.836 54.840 -0.081 0.000 0.846 236 L CB 0.274 42.182 42.059 -0.252 0.000 1.111 236 L HN 0.105 nan 8.230 nan 0.000 0.475 237 T N -1.447 113.122 114.554 0.024 0.000 2.927 237 T HA 0.348 4.698 4.350 0.000 0.000 0.286 237 T C 0.216 174.950 174.700 0.057 0.000 1.040 237 T CA -0.904 61.214 62.100 0.031 0.000 1.010 237 T CB 1.457 70.337 68.868 0.019 0.000 1.177 237 T HN 0.617 nan 8.240 nan 0.000 0.546 238 N N -0.395 118.329 118.700 0.040 0.000 2.725 238 N HA -0.119 4.621 4.740 0.000 0.000 0.251 238 N C -0.508 175.039 175.510 0.063 0.000 1.031 238 N CA 0.402 53.475 53.050 0.039 0.000 0.720 238 N CB -1.695 36.809 38.487 0.027 0.000 0.930 238 N HN 0.621 nan 8.380 nan 0.000 0.543 239 V N 0.527 120.483 119.914 0.070 0.000 2.498 239 V HA 0.532 4.652 4.120 0.000 0.000 0.279 239 V C 0.986 177.124 176.094 0.074 0.000 1.048 239 V CA -0.101 62.259 62.300 0.099 0.000 0.967 239 V CB 1.718 33.589 31.823 0.079 0.000 0.988 239 V HN 0.474 nan 8.190 nan 0.000 0.473 240 T N 1.694 116.301 114.554 0.087 0.000 2.916 240 T HA 0.807 5.157 4.350 0.000 0.000 0.298 240 T C -1.038 173.691 174.700 0.047 0.000 1.031 240 T CA -0.693 61.435 62.100 0.046 0.000 0.993 240 T CB 1.754 70.631 68.868 0.015 0.000 1.045 240 T HN 0.337 nan 8.240 nan 0.000 0.454 241 V N 1.304 121.217 119.914 -0.001 0.000 2.841 241 V HA 0.960 5.081 4.120 0.000 0.000 0.310 241 V C 0.382 176.400 176.094 -0.127 0.000 1.090 241 V CA -0.399 61.848 62.300 -0.088 0.000 0.930 241 V CB 1.995 33.823 31.823 0.008 0.000 1.014 241 V HN 1.446 nan 8.190 nan 0.000 0.425 242 G N 2.861 111.525 108.800 -0.228 0.000 2.677 242 G HA2 0.779 4.739 3.960 0.000 0.000 0.291 242 G HA3 0.779 4.739 3.960 0.000 0.000 0.291 242 G C -1.840 172.962 174.900 -0.165 0.000 1.435 242 G CA -0.554 44.455 45.100 -0.151 0.000 0.826 242 G HN 0.583 nan 8.290 nan 0.000 0.491 243 I N 0.983 121.495 120.570 -0.097 0.000 2.447 243 I HA 0.329 4.499 4.170 0.000 0.000 0.287 243 I C -1.435 174.649 176.117 -0.055 0.000 1.023 243 I CA -0.574 60.683 61.300 -0.072 0.000 1.083 243 I CB 2.292 40.264 38.000 -0.047 0.000 1.245 243 I HN 0.420 nan 8.210 nan 0.000 0.434 244 D N 4.829 125.200 120.400 -0.048 0.000 2.375 244 D HA 0.758 5.398 4.640 0.000 0.000 0.247 244 D C -0.792 175.478 176.300 -0.051 0.000 1.061 244 D CA 0.120 54.094 54.000 -0.045 0.000 0.834 244 D CB 1.496 42.272 40.800 -0.039 0.000 1.247 244 D HN 0.651 nan 8.370 nan 0.000 0.489 245 S N 1.260 116.923 115.700 -0.061 0.000 2.683 245 S HA 0.609 5.079 4.470 0.000 0.000 0.264 245 S C -0.016 174.541 174.600 -0.072 0.000 1.066 245 S CA -0.773 57.376 58.200 -0.084 0.000 0.846 245 S CB 0.084 63.228 63.200 -0.093 0.000 1.114 245 S HN 0.554 nan 8.310 nan 0.000 0.476 246 G N 0.117 108.870 108.800 -0.077 0.000 2.616 246 G HA2 0.444 4.404 3.960 0.000 0.000 0.268 246 G HA3 0.444 4.404 3.960 0.000 0.000 0.268 246 G C 1.169 176.031 174.900 -0.064 0.000 1.213 246 G CA 0.072 45.139 45.100 -0.056 0.000 0.926 246 G HN 1.512 nan 8.290 nan 0.000 0.523 247 T N -2.459 112.064 114.554 -0.052 0.000 2.962 247 T HA 0.018 4.368 4.350 0.000 0.000 0.270 247 T C 0.943 175.585 174.700 -0.096 0.000 1.088 247 T CA 1.265 63.329 62.100 -0.060 0.000 1.127 247 T CB -0.136 68.707 68.868 -0.042 0.000 0.883 247 T HN 0.347 nan 8.240 nan 0.000 0.493 248 T N 1.804 116.286 114.554 -0.120 0.000 2.824 248 T HA 0.623 4.974 4.350 0.000 0.000 0.282 248 T C -0.848 173.646 174.700 -0.344 0.000 0.993 248 T CA -0.652 61.293 62.100 -0.258 0.000 0.967 248 T CB 2.257 70.953 68.868 -0.286 0.000 0.960 248 T HN 0.020 nan 8.240 nan 0.000 0.441 249 V N 3.653 123.304 119.914 -0.438 0.000 2.459 249 V HA 0.425 4.545 4.120 0.000 0.000 0.295 249 V C -1.251 174.520 176.094 -0.539 0.000 1.029 249 V CA -0.867 61.222 62.300 -0.350 0.000 0.874 249 V CB 1.218 32.912 31.823 -0.215 0.000 0.985 249 V HN 0.868 nan 8.190 nan 0.000 0.438 250 Y N 5.285 125.514 120.300 -0.118 0.000 2.854 250 Y HA 0.336 4.886 4.550 0.000 0.000 0.330 250 Y C -1.792 174.070 175.900 -0.063 0.000 1.037 250 Y CA -2.214 55.816 58.100 -0.117 0.000 1.263 250 Y CB 1.171 39.601 38.460 -0.050 0.000 1.120 250 Y HN 0.505 nan 8.280 nan 0.000 0.532 251 P HA -0.203 nan 4.420 nan 0.000 0.216 251 P C 0.591 178.088 177.300 0.328 0.000 1.150 251 P CA 1.873 65.042 63.100 0.115 0.000 0.843 251 P CB 0.122 31.818 31.700 -0.006 0.000 0.787 252 H N -1.812 117.356 119.070 0.163 0.000 2.533 252 H HA 0.170 4.726 4.556 0.000 0.000 0.271 252 H C 0.765 176.197 175.328 0.174 0.000 1.000 252 H CA 0.002 56.153 56.048 0.172 0.000 1.149 252 H CB -0.029 29.818 29.762 0.142 0.000 1.375 252 H HN 0.281 nan 8.280 nan 0.000 0.582 253 Q N 0.160 120.130 119.800 0.283 0.000 2.165 253 Q HA 0.333 4.673 4.340 0.000 0.000 0.245 253 Q C 0.449 176.563 176.000 0.191 0.000 0.841 253 Q CA 0.027 55.945 55.803 0.192 0.000 1.078 253 Q CB 1.452 30.253 28.738 0.105 0.000 1.169 253 Q HN 0.445 nan 8.270 nan 0.000 0.475 254 A N 0.009 122.986 122.820 0.263 0.000 2.872 254 A HA -0.169 4.151 4.320 0.000 0.000 0.273 254 A C 0.688 178.462 177.584 0.317 0.000 1.442 254 A CA 0.650 52.886 52.037 0.331 0.000 0.801 254 A CB -2.023 17.147 19.000 0.282 0.000 1.031 254 A HN 0.515 nan 8.150 nan 0.000 0.582 255 G N -1.209 107.722 108.800 0.219 0.000 2.444 255 G HA2 0.654 4.614 3.960 0.000 0.000 0.268 255 G HA3 0.654 4.614 3.960 0.000 0.000 0.268 255 G C -0.434 174.456 174.900 -0.017 0.000 1.203 255 G CA 0.257 45.380 45.100 0.037 0.000 0.835 255 G HN 1.820 nan 8.290 nan 0.000 0.543 256 Y N -0.922 119.245 120.300 -0.223 0.000 2.689 256 Y HA 0.687 5.238 4.550 0.000 0.000 0.333 256 Y C -0.585 175.170 175.900 -0.242 0.000 1.208 256 Y CA -1.729 56.123 58.100 -0.413 0.000 1.055 256 Y CB 0.882 38.740 38.460 -1.003 0.000 1.304 256 Y HN 0.824 nan 8.280 nan 0.000 0.455 257 V N -0.593 119.355 119.914 0.057 0.000 2.881 257 V HA 0.707 4.827 4.120 0.000 0.000 0.316 257 V C -0.900 175.292 176.094 0.164 0.000 1.070 257 V CA -1.436 60.884 62.300 0.033 0.000 0.976 257 V CB 1.836 33.657 31.823 -0.003 0.000 1.038 257 V HN 0.806 nan 8.190 nan 0.000 0.446 258 K N 3.234 123.691 120.400 0.095 0.000 2.265 258 K HA 0.631 4.951 4.320 0.000 0.000 0.267 258 K C -1.221 175.391 176.600 0.020 0.000 0.994 258 K CA -0.457 55.890 56.287 0.100 0.000 0.860 258 K CB 1.775 34.332 32.500 0.096 0.000 1.099 258 K HN 0.633 nan 8.250 nan 0.000 0.448 259 L N 4.495 125.736 121.223 0.030 0.000 2.264 259 L HA 0.313 4.654 4.340 0.000 0.000 0.289 259 L C 0.052 176.823 176.870 -0.165 0.000 1.044 259 L CA -0.816 53.985 54.840 -0.065 0.000 0.807 259 L CB 0.594 42.723 42.059 0.116 0.000 1.192 259 L HN 0.708 nan 8.230 nan 0.000 0.425 260 N N 2.615 121.061 118.700 -0.424 0.000 2.269 260 N HA 0.484 5.224 4.740 0.000 0.000 0.304 260 N C -1.581 173.537 175.510 -0.652 0.000 1.072 260 N CA -0.588 52.263 53.050 -0.331 0.000 0.802 260 N CB 2.196 40.593 38.487 -0.150 0.000 1.348 260 N HN 0.305 nan 8.380 nan 0.000 0.484 261 Y N -0.744 119.591 120.300 0.059 0.000 2.524 261 Y HA 0.707 5.257 4.550 0.000 0.000 0.347 261 Y C 0.390 176.307 175.900 0.028 0.000 1.005 261 Y CA -0.958 57.199 58.100 0.095 0.000 1.025 261 Y CB 2.626 41.200 38.460 0.190 0.000 1.275 261 Y HN 0.811 nan 8.280 nan 0.000 0.460 262 G N 1.779 110.685 108.800 0.177 0.000 2.719 262 G HA2 0.724 4.684 3.960 0.000 0.000 0.298 262 G HA3 0.724 4.684 3.960 0.000 0.000 0.298 262 G C -1.888 173.054 174.900 0.070 0.000 1.411 262 G CA -0.859 44.225 45.100 -0.028 0.000 0.991 262 G HN 0.631 nan 8.290 nan 0.000 0.509 263 F N -0.931 118.994 119.950 -0.043 0.000 2.744 263 F HA 0.768 5.295 4.527 0.000 0.000 0.311 263 F C -0.715 175.050 175.800 -0.058 0.000 1.144 263 F CA -1.474 56.484 58.000 -0.070 0.000 0.938 263 F CB 0.944 39.855 39.000 -0.149 0.000 1.292 263 F HN 0.415 nan 8.300 nan 0.000 0.444 264 S N 1.336 117.155 115.700 0.199 0.000 2.489 264 S HA 0.698 5.169 4.470 0.000 0.000 0.291 264 S C -0.704 174.009 174.600 0.187 0.000 1.151 264 S CA -0.765 57.506 58.200 0.118 0.000 1.082 264 S CB 1.701 64.932 63.200 0.051 0.000 1.019 264 S HN 0.583 nan 8.310 nan 0.000 0.492 265 V N 5.220 125.221 119.914 0.145 0.000 2.432 265 V HA 0.288 4.409 4.120 0.000 0.000 0.275 265 V C -2.152 173.922 176.094 -0.034 0.000 1.043 265 V CA -1.862 60.463 62.300 0.041 0.000 0.925 265 V CB 0.729 32.534 31.823 -0.030 0.000 0.985 265 V HN 0.651 nan 8.190 nan 0.000 0.466 266 P HA 0.196 nan 4.420 nan 0.000 0.271 266 P C 0.483 177.739 177.300 -0.073 0.000 1.218 266 P CA -0.247 62.820 63.100 -0.056 0.000 0.780 266 P CB 0.485 32.153 31.700 -0.055 0.000 0.901 267 N N 0.396 119.067 118.700 -0.049 0.000 2.453 267 N HA -0.107 4.634 4.740 0.000 0.000 0.183 267 N C 1.352 176.830 175.510 -0.054 0.000 1.041 267 N CA 1.076 54.096 53.050 -0.049 0.000 0.900 267 N CB -0.423 38.044 38.487 -0.033 0.000 0.961 267 N HN 0.448 nan 8.380 nan 0.000 0.443 268 S N -0.390 115.278 115.700 -0.052 0.000 2.515 268 S HA 0.173 4.643 4.470 0.000 0.000 0.231 268 S C 1.027 175.592 174.600 -0.058 0.000 0.987 268 S CA -0.101 58.072 58.200 -0.044 0.000 0.936 268 S CB -0.116 63.064 63.200 -0.033 0.000 0.766 268 S HN 0.304 nan 8.310 nan 0.000 0.528 269 A N 1.962 124.721 122.820 -0.100 0.000 2.483 269 A HA 0.552 4.872 4.320 0.000 0.000 0.238 269 A C 0.364 177.895 177.584 -0.089 0.000 1.070 269 A CA -0.017 51.935 52.037 -0.142 0.000 0.770 269 A CB 0.105 18.906 19.000 -0.332 0.000 1.008 269 A HN 1.187 nan 8.150 nan 0.000 0.497 270 V N -0.140 119.750 119.914 -0.040 0.000 3.130 270 V HA 0.629 4.750 4.120 0.000 0.000 0.310 270 V C -0.034 176.102 176.094 0.071 0.000 1.158 270 V CA -1.231 61.076 62.300 0.010 0.000 1.029 270 V CB 1.415 33.248 31.823 0.017 0.000 1.057 270 V HN 1.076 nan 8.190 nan 0.000 0.436 271 K N 0.835 121.289 120.400 0.090 0.000 2.550 271 K HA 0.356 4.676 4.320 0.000 0.000 0.280 271 K C 1.195 177.870 176.600 0.125 0.000 0.987 271 K CA 1.541 57.908 56.287 0.133 0.000 1.048 271 K CB -0.020 32.541 32.500 0.101 0.000 0.879 271 K HN 2.045 nan 8.250 nan 0.000 0.491 272 G N 3.025 111.920 108.800 0.157 0.000 2.279 272 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 272 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 272 G C -0.296 174.695 174.900 0.152 0.000 1.015 272 G CA 0.138 45.310 45.100 0.121 0.000 0.621 272 G HN 0.734 nan 8.290 nan 0.000 0.506 273 D N 1.712 122.239 120.400 0.213 0.000 2.400 273 D HA 0.512 5.153 4.640 0.000 0.000 0.238 273 D C 1.092 177.619 176.300 0.378 0.000 1.157 273 D CA 1.427 55.577 54.000 0.250 0.000 0.889 273 D CB 1.245 42.171 40.800 0.209 0.000 1.199 273 D HN 0.692 nan 8.370 nan 0.000 0.436 274 T N -2.157 112.568 114.554 0.285 0.000 2.838 274 T HA 0.783 5.133 4.350 0.000 0.000 0.292 274 T C -0.777 174.089 174.700 0.277 0.000 1.113 274 T CA -0.973 61.240 62.100 0.187 0.000 1.008 274 T CB 1.376 70.254 68.868 0.017 0.000 1.259 274 T HN 0.356 nan 8.240 nan 0.000 0.520 275 F N -1.362 118.597 119.950 0.015 0.000 2.654 275 F HA 0.808 5.336 4.527 0.000 0.000 0.308 275 F C -1.212 174.560 175.800 -0.048 0.000 1.108 275 F CA -1.206 56.778 58.000 -0.027 0.000 0.957 275 F CB 1.819 40.762 39.000 -0.095 0.000 1.309 275 F HN 0.879 nan 8.300 nan 0.000 0.446 276 K N 3.756 124.221 120.400 0.108 0.000 2.221 276 K HA 0.685 5.005 4.320 0.000 0.000 0.258 276 K C -1.636 175.016 176.600 0.085 0.000 0.944 276 K CA -0.695 55.584 56.287 -0.013 0.000 0.823 276 K CB 1.638 34.135 32.500 -0.006 0.000 1.113 276 K HN 0.883 nan 8.250 nan 0.000 0.431 277 I N 3.317 123.883 120.570 -0.006 0.000 2.339 277 I HA 0.126 4.296 4.170 0.000 0.000 0.290 277 I C -0.139 175.992 176.117 0.024 0.000 0.994 277 I CA -0.680 60.626 61.300 0.011 0.000 1.191 277 I CB 1.976 39.891 38.000 -0.142 0.000 1.343 277 I HN 0.578 nan 8.210 nan 0.000 0.458 278 T N 6.198 120.797 114.554 0.076 0.000 2.752 278 T HA 0.265 4.615 4.350 0.000 0.000 0.295 278 T C 0.024 174.778 174.700 0.091 0.000 0.923 278 T CA -0.261 61.881 62.100 0.069 0.000 1.112 278 T CB 0.567 69.480 68.868 0.074 0.000 0.884 278 T HN 0.184 nan 8.240 nan 0.000 0.525 279 V N 7.726 127.677 119.914 0.062 0.000 2.459 279 V HA 0.408 4.528 4.120 0.000 0.000 0.295 279 V C -1.807 174.319 176.094 0.053 0.000 1.029 279 V CA -2.050 60.292 62.300 0.071 0.000 0.874 279 V CB 1.458 33.312 31.823 0.052 0.000 0.985 279 V HN 0.726 nan 8.190 nan 0.000 0.438 280 P HA 0.207 nan 4.420 nan 0.000 0.275 280 P C 0.229 177.547 177.300 0.031 0.000 1.227 280 P CA -0.565 62.559 63.100 0.040 0.000 0.781 280 P CB 0.962 32.687 31.700 0.042 0.000 0.906 281 K N 1.517 121.927 120.400 0.016 0.000 2.442 281 K HA -0.108 4.212 4.320 0.000 0.000 0.198 281 K C 0.710 177.312 176.600 0.004 0.000 1.042 281 K CA 1.187 57.477 56.287 0.005 0.000 0.958 281 K CB -0.220 32.274 32.500 -0.010 0.000 0.766 281 K HN 0.209 nan 8.250 nan 0.000 0.474 282 E N 0.905 121.113 120.200 0.013 0.000 2.478 282 E HA 0.107 4.457 4.350 0.000 0.000 0.198 282 E C -0.065 176.561 176.600 0.043 0.000 1.046 282 E CA 0.449 56.861 56.400 0.019 0.000 0.870 282 E CB 0.046 29.758 29.700 0.019 0.000 0.818 282 E HN 0.301 nan 8.360 nan 0.000 0.527 283 L N 0.012 121.266 121.223 0.053 0.000 2.341 283 L HA 0.430 4.771 4.340 0.000 0.000 0.267 283 L C -0.379 176.545 176.870 0.090 0.000 1.009 283 L CA -0.737 54.153 54.840 0.082 0.000 0.819 283 L CB 1.977 44.086 42.059 0.082 0.000 1.323 283 L HN -0.162 nan 8.230 nan 0.000 0.425 284 N N 1.830 120.611 118.700 0.135 0.000 2.443 284 N HA 0.467 5.207 4.740 0.000 0.000 0.269 284 N C -1.124 174.486 175.510 0.167 0.000 0.985 284 N CA -0.617 52.510 53.050 0.128 0.000 0.921 284 N CB 1.539 40.107 38.487 0.135 0.000 1.195 284 N HN 0.351 nan 8.380 nan 0.000 0.492 285 L N 2.877 124.168 121.223 0.113 0.000 2.416 285 L HA 0.138 4.479 4.340 0.000 0.000 0.272 285 L C 0.935 177.872 176.870 0.111 0.000 1.161 285 L CA -0.251 54.657 54.840 0.114 0.000 0.845 285 L CB 0.247 42.349 42.059 0.072 0.000 1.119 285 L HN 0.715 nan 8.230 nan 0.000 0.464 286 N N 0.864 119.643 118.700 0.132 0.000 2.853 286 N HA -0.189 4.552 4.740 0.000 0.000 0.239 286 N C 0.219 175.777 175.510 0.079 0.000 0.967 286 N CA 1.389 54.499 53.050 0.099 0.000 0.973 286 N CB -0.767 37.744 38.487 0.040 0.000 1.104 286 N HN 0.967 nan 8.380 nan 0.000 0.602 287 G N -1.760 107.053 108.800 0.022 0.000 2.368 287 G HA2 0.405 4.366 3.960 0.000 0.000 0.293 287 G HA3 0.405 4.366 3.960 0.000 0.000 0.293 287 G C 0.377 175.092 174.900 -0.309 0.000 1.467 287 G CA -0.153 44.768 45.100 -0.299 0.000 0.804 287 G HN 0.474 nan 8.290 nan 0.000 0.535 288 V N -2.092 117.580 119.914 -0.403 0.000 3.541 288 V HA 0.356 4.476 4.120 0.000 0.000 0.267 288 V C 1.079 177.135 176.094 -0.063 0.000 1.213 288 V CA 1.590 63.781 62.300 -0.182 0.000 1.149 288 V CB -0.712 31.019 31.823 -0.153 0.000 0.822 288 V HN 1.225 nan 8.190 nan 0.000 0.462 289 T N -3.741 110.770 114.554 -0.073 0.000 2.950 289 T HA 0.448 4.798 4.350 0.000 0.000 0.288 289 T C 0.843 175.535 174.700 -0.014 0.000 1.035 289 T CA 0.288 62.371 62.100 -0.028 0.000 1.028 289 T CB 1.678 70.526 68.868 -0.034 0.000 1.109 289 T HN 0.046 nan 8.240 nan 0.000 0.514 290 S N 0.476 116.178 115.700 0.004 0.000 2.474 290 S HA -0.044 4.426 4.470 0.000 0.000 0.235 290 S C 2.037 176.632 174.600 -0.008 0.000 0.997 290 S CA 1.318 59.521 58.200 0.004 0.000 0.949 290 S CB -0.635 62.573 63.200 0.014 0.000 0.766 290 S HN 0.991 nan 8.310 nan 0.000 0.517 291 T N 0.004 114.551 114.554 -0.012 0.000 3.129 291 T HA 0.453 4.803 4.350 0.000 0.000 0.251 291 T C 0.635 175.322 174.700 -0.023 0.000 1.117 291 T CA 0.230 62.320 62.100 -0.016 0.000 1.034 291 T CB -0.253 68.608 68.868 -0.012 0.000 0.968 291 T HN 0.266 nan 8.240 nan 0.000 0.526 292 A N 1.902 124.705 122.820 -0.027 0.000 2.565 292 A HA 0.284 4.604 4.320 0.000 0.000 0.237 292 A C 0.332 177.902 177.584 -0.023 0.000 1.053 292 A CA -0.084 51.937 52.037 -0.028 0.000 0.755 292 A CB 0.018 19.002 19.000 -0.027 0.000 0.980 292 A HN 0.592 nan 8.150 nan 0.000 0.506 293 K N 1.523 121.911 120.400 -0.019 0.000 2.205 293 K HA 0.394 4.714 4.320 0.000 0.000 0.279 293 K C -0.812 175.779 176.600 -0.016 0.000 1.027 293 K CA -0.516 55.759 56.287 -0.020 0.000 0.932 293 K CB 1.455 33.947 32.500 -0.012 0.000 1.032 293 K HN 0.398 nan 8.250 nan 0.000 0.466 294 V N 6.049 125.939 119.914 -0.039 0.000 2.408 294 V HA 0.111 4.231 4.120 0.000 0.000 0.267 294 V C -1.646 174.451 176.094 0.005 0.000 1.047 294 V CA -1.594 60.680 62.300 -0.043 0.000 0.937 294 V CB 0.395 32.124 31.823 -0.156 0.000 0.999 294 V HN 0.741 nan 8.190 nan 0.000 0.472 295 P HA 0.243 nan 4.420 nan 0.000 0.271 295 P C -2.604 174.799 177.300 0.172 0.000 1.216 295 P CA -1.198 61.958 63.100 0.094 0.000 0.771 295 P CB 0.481 32.233 31.700 0.088 0.000 0.864 296 P HA 0.296 nan 4.420 nan 0.000 0.277 296 P C -0.094 177.265 177.300 0.100 0.000 1.240 296 P CA -0.262 62.936 63.100 0.162 0.000 0.798 296 P CB 1.044 32.791 31.700 0.078 0.000 0.979 297 I N 2.695 123.297 120.570 0.054 0.000 2.342 297 I HA 0.208 4.378 4.170 0.000 0.000 0.291 297 I C 0.877 176.968 176.117 -0.044 0.000 1.010 297 I CA -0.415 60.854 61.300 -0.052 0.000 1.308 297 I CB 0.569 38.484 38.000 -0.142 0.000 1.400 297 I HN 0.107 nan 8.210 nan 0.000 0.488 298 M N 5.080 124.640 119.600 -0.067 0.000 2.528 298 M HA 0.584 5.064 4.480 0.000 0.000 0.318 298 M C -0.223 175.981 176.300 -0.159 0.000 1.195 298 M CA -0.740 54.499 55.300 -0.103 0.000 1.000 298 M CB 1.570 34.126 32.600 -0.072 0.000 1.615 298 M HN 0.594 nan 8.290 nan 0.000 0.469 299 A N 1.043 123.704 122.820 -0.264 0.000 2.466 299 A HA 0.657 4.977 4.320 0.000 0.000 0.291 299 A C 0.590 178.033 177.584 -0.234 0.000 1.234 299 A CA 0.133 51.969 52.037 -0.334 0.000 0.752 299 A CB 0.195 18.699 19.000 -0.827 0.000 1.153 299 A HN 1.163 nan 8.150 nan 0.000 0.458 300 G N 2.970 111.717 108.800 -0.088 0.000 2.596 300 G HA2 -0.340 3.621 3.960 0.000 0.000 0.304 300 G HA3 -0.340 3.621 3.960 0.000 0.000 0.304 300 G C 0.382 175.260 174.900 -0.037 0.000 1.189 300 G CA 1.299 46.384 45.100 -0.026 0.000 0.986 300 G HN 1.506 nan 8.290 nan 0.000 0.548 301 D N 0.435 120.828 120.400 -0.012 0.000 2.402 301 D HA 0.323 4.963 4.640 0.000 0.000 0.216 301 D C 0.609 176.900 176.300 -0.015 0.000 1.128 301 D CA 0.277 54.272 54.000 -0.008 0.000 0.833 301 D CB 0.330 41.140 40.800 0.016 0.000 0.971 301 D HN 0.409 nan 8.370 nan 0.000 0.503 302 Q N 0.609 120.370 119.800 -0.065 0.000 2.282 302 Q HA 0.353 4.693 4.340 0.000 0.000 0.260 302 Q C -0.379 175.518 176.000 -0.172 0.000 0.964 302 Q CA -0.951 54.808 55.803 -0.074 0.000 0.880 302 Q CB 2.816 31.569 28.738 0.024 0.000 1.286 302 Q HN 0.006 nan 8.270 nan 0.000 0.445 303 V N 4.189 124.063 119.914 -0.067 0.000 2.485 303 V HA -0.103 4.017 4.120 0.000 0.000 0.287 303 V C 1.354 177.414 176.094 -0.056 0.000 1.022 303 V CA 0.298 62.571 62.300 -0.045 0.000 1.067 303 V CB 0.252 32.084 31.823 0.015 0.000 0.967 303 V HN 0.670 nan 8.190 nan 0.000 0.479 304 L N 5.730 126.910 121.223 -0.071 0.000 2.168 304 L HA 0.536 4.876 4.340 0.000 0.000 0.203 304 L C 0.881 177.849 176.870 0.163 0.000 1.078 304 L CA 1.661 56.520 54.840 0.033 0.000 0.780 304 L CB -0.051 42.023 42.059 0.025 0.000 0.939 304 L HN 0.744 nan 8.230 nan 0.000 0.451 305 A N -0.742 122.117 122.820 0.065 0.000 2.574 305 A HA 0.634 4.954 4.320 0.000 0.000 0.297 305 A C -1.384 176.285 177.584 0.141 0.000 1.062 305 A CA -0.778 51.272 52.037 0.022 0.000 0.686 305 A CB 0.849 19.726 19.000 -0.205 0.000 1.285 305 A HN 0.151 nan 8.150 nan 0.000 0.403 306 N N 0.532 119.289 118.700 0.094 0.000 2.342 306 N HA 0.595 5.335 4.740 0.000 0.000 0.293 306 N C -0.239 175.156 175.510 -0.193 0.000 1.026 306 N CA -0.080 52.983 53.050 0.022 0.000 0.857 306 N CB 2.238 40.711 38.487 -0.023 0.000 1.256 306 N HN 0.929 nan 8.380 nan 0.000 0.484 307 G N 0.131 108.632 108.800 -0.497 0.000 2.454 307 G HA2 0.675 4.635 3.960 0.000 0.000 0.329 307 G HA3 0.675 4.635 3.960 0.000 0.000 0.329 307 G C -0.835 173.730 174.900 -0.558 0.000 1.177 307 G CA -0.373 44.107 45.100 -1.033 0.000 0.951 307 G HN 0.303 nan 8.290 nan 0.000 0.485 308 V N 1.061 120.677 119.914 -0.496 0.000 2.971 308 V HA 0.393 4.513 4.120 0.000 0.000 0.309 308 V C -0.429 175.509 176.094 -0.260 0.000 1.130 308 V CA -0.665 61.459 62.300 -0.294 0.000 0.964 308 V CB 2.146 33.844 31.823 -0.209 0.000 1.029 308 V HN 0.704 nan 8.190 nan 0.000 0.427 309 I N 3.819 124.283 120.570 -0.177 0.000 2.371 309 I HA 0.301 4.471 4.170 0.000 0.000 0.290 309 I C 0.138 176.193 176.117 -0.103 0.000 1.028 309 I CA -0.264 60.957 61.300 -0.132 0.000 1.345 309 I CB 1.150 39.097 38.000 -0.089 0.000 1.407 309 I HN 0.843 nan 8.210 nan 0.000 0.501 310 D N 3.571 123.914 120.400 -0.095 0.000 2.478 310 D HA 0.060 4.700 4.640 0.000 0.000 0.269 310 D C 1.176 177.447 176.300 -0.049 0.000 1.232 310 D CA -0.568 53.389 54.000 -0.072 0.000 1.059 310 D CB 0.428 41.186 40.800 -0.070 0.000 1.104 310 D HN 0.488 nan 8.370 nan 0.000 0.566 311 S N -1.440 114.237 115.700 -0.039 0.000 2.469 311 S HA -0.163 4.308 4.470 0.000 0.000 0.238 311 S C 0.798 175.385 174.600 -0.022 0.000 0.998 311 S CA 0.789 58.973 58.200 -0.027 0.000 0.957 311 S CB -0.357 62.829 63.200 -0.023 0.000 0.764 311 S HN 0.475 nan 8.310 nan 0.000 0.514 312 D N 0.866 121.252 120.400 -0.024 0.000 2.350 312 D HA 0.244 4.884 4.640 0.000 0.000 0.213 312 D C 1.503 177.794 176.300 -0.015 0.000 1.031 312 D CA 0.802 54.791 54.000 -0.017 0.000 0.861 312 D CB 0.333 41.124 40.800 -0.015 0.000 0.926 312 D HN 0.609 nan 8.370 nan 0.000 0.520 313 G N 1.050 109.837 108.800 -0.022 0.000 2.175 313 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 313 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 313 G C 0.393 175.279 174.900 -0.023 0.000 0.982 313 G CA -0.336 44.754 45.100 -0.018 0.000 0.641 313 G HN 0.187 nan 8.290 nan 0.000 0.527 314 N N -0.245 118.436 118.700 -0.033 0.000 2.445 314 N HA 0.535 5.275 4.740 0.000 0.000 0.264 314 N C 0.158 175.615 175.510 -0.089 0.000 1.227 314 N CA -0.022 53.003 53.050 -0.041 0.000 0.963 314 N CB 1.596 40.063 38.487 -0.033 0.000 1.188 314 N HN 0.143 nan 8.380 nan 0.000 0.491 315 V N 1.773 121.617 119.914 -0.118 0.000 2.435 315 V HA 0.370 4.490 4.120 0.000 0.000 0.290 315 V C 0.051 175.968 176.094 -0.295 0.000 1.030 315 V CA -0.722 61.445 62.300 -0.222 0.000 0.881 315 V CB 1.403 33.088 31.823 -0.230 0.000 0.983 315 V HN 0.408 nan 8.190 nan 0.000 0.445 316 I N 4.837 125.185 120.570 -0.370 0.000 2.330 316 I HA 0.404 4.574 4.170 0.000 0.000 0.289 316 I C -0.618 175.158 176.117 -0.567 0.000 1.001 316 I CA -0.624 60.446 61.300 -0.384 0.000 1.193 316 I CB 0.978 38.830 38.000 -0.247 0.000 1.345 316 I HN 0.539 nan 8.210 nan 0.000 0.461 317 Y N 4.021 123.881 120.300 -0.733 0.000 2.330 317 Y HA 0.362 4.912 4.550 0.000 0.000 0.336 317 Y C 0.696 176.237 175.900 -0.598 0.000 1.036 317 Y CA -0.134 57.515 58.100 -0.751 0.000 1.125 317 Y CB 1.816 39.563 38.460 -1.188 0.000 1.194 317 Y HN 0.409 nan 8.280 nan 0.000 0.469 318 T N 5.208 119.617 114.554 -0.242 0.000 2.786 318 T HA 0.376 4.726 4.350 0.000 0.000 0.283 318 T C -0.600 174.046 174.700 -0.090 0.000 0.992 318 T CA -0.698 61.324 62.100 -0.130 0.000 0.954 318 T CB 0.065 68.898 68.868 -0.058 0.000 0.934 318 T HN 0.233 nan 8.240 nan 0.000 0.440 319 F N 2.824 122.854 119.950 0.132 0.000 2.518 319 F HA 0.280 4.807 4.527 0.000 0.000 0.359 319 F C 1.913 177.785 175.800 0.119 0.000 1.118 319 F CA -0.364 57.728 58.000 0.153 0.000 1.287 319 F CB 0.570 39.670 39.000 0.166 0.000 1.132 319 F HN 0.549 nan 8.300 nan 0.000 0.587 320 T N -1.985 112.760 114.554 0.319 0.000 2.833 320 T HA 0.138 4.488 4.350 0.000 0.000 0.292 320 T C 0.710 175.549 174.700 0.233 0.000 1.031 320 T CA -0.287 61.947 62.100 0.223 0.000 0.937 320 T CB 0.620 69.603 68.868 0.191 0.000 1.256 320 T HN 0.586 nan 8.240 nan 0.000 0.551 321 D N -1.611 118.896 120.400 0.179 0.000 2.363 321 D HA -0.061 4.580 4.640 0.000 0.000 0.226 321 D C 1.342 177.735 176.300 0.155 0.000 1.020 321 D CA 0.141 54.224 54.000 0.139 0.000 0.892 321 D CB -0.719 40.136 40.800 0.092 0.000 0.900 321 D HN 0.608 nan 8.370 nan 0.000 0.531 322 Y N 1.502 121.857 120.300 0.092 0.000 2.207 322 Y HA -0.209 4.342 4.550 0.000 0.000 0.287 322 Y C 2.183 178.119 175.900 0.061 0.000 1.156 322 Y CA 1.807 59.955 58.100 0.079 0.000 1.182 322 Y CB -0.003 38.519 38.460 0.103 0.000 0.979 322 Y HN 0.056 nan 8.280 nan 0.000 0.521 323 V N -1.954 118.082 119.914 0.203 0.000 3.141 323 V HA -0.125 3.996 4.120 0.000 0.000 0.265 323 V C 1.590 177.675 176.094 -0.015 0.000 1.126 323 V CA 1.763 64.102 62.300 0.065 0.000 1.141 323 V CB -0.661 31.160 31.823 -0.004 0.000 0.743 323 V HN 0.315 nan 8.190 nan 0.000 0.492 324 N N 1.845 120.542 118.700 -0.005 0.000 2.396 324 N HA -0.052 4.688 4.740 0.000 0.000 0.180 324 N C 1.730 177.206 175.510 -0.056 0.000 1.028 324 N CA 1.945 54.983 53.050 -0.021 0.000 0.893 324 N CB -0.049 38.439 38.487 0.002 0.000 0.967 324 N HN 0.870 nan 8.380 nan 0.000 0.440 325 T N -4.163 110.327 114.554 -0.107 0.000 3.016 325 T HA 0.260 4.611 4.350 0.000 0.000 0.271 325 T C 0.282 174.875 174.700 -0.178 0.000 0.968 325 T CA -0.286 61.737 62.100 -0.128 0.000 0.891 325 T CB 0.727 69.520 68.868 -0.126 0.000 1.149 325 T HN -0.262 nan 8.240 nan 0.000 0.524 326 K N 2.477 122.731 120.400 -0.244 0.000 2.206 326 K HA 0.563 4.883 4.320 0.000 0.000 0.264 326 K C -1.092 175.448 176.600 -0.099 0.000 0.967 326 K CA -0.434 55.711 56.287 -0.237 0.000 0.844 326 K CB 1.813 34.018 32.500 -0.492 0.000 1.099 326 K HN 0.257 nan 8.250 nan 0.000 0.441 327 D N 1.003 121.368 120.400 -0.059 0.000 2.326 327 D HA 0.172 4.812 4.640 0.000 0.000 0.248 327 D C -0.403 175.895 176.300 -0.003 0.000 1.001 327 D CA -0.125 53.857 54.000 -0.029 0.000 0.961 327 D CB 0.981 41.763 40.800 -0.029 0.000 1.183 327 D HN 0.402 nan 8.370 nan 0.000 0.502 328 D N -0.310 120.090 120.400 -0.001 0.000 2.708 328 D HA -0.141 4.499 4.640 0.000 0.000 0.236 328 D C -0.331 175.984 176.300 0.025 0.000 1.146 328 D CA 0.428 54.433 54.000 0.008 0.000 0.662 328 D CB -1.556 39.246 40.800 0.004 0.000 1.059 328 D HN 0.018 nan 8.370 nan 0.000 0.428 329 V N 0.315 120.255 119.914 0.044 0.000 2.555 329 V HA 0.113 4.233 4.120 0.000 0.000 0.286 329 V C 0.980 177.091 176.094 0.028 0.000 1.044 329 V CA 0.189 62.532 62.300 0.071 0.000 1.026 329 V CB 1.336 33.246 31.823 0.145 0.000 0.981 329 V HN -0.002 nan 8.190 nan 0.000 0.480 330 K N 3.725 124.116 120.400 -0.015 0.000 2.292 330 K HA 0.816 5.136 4.320 0.000 0.000 0.257 330 K C -0.446 176.045 176.600 -0.182 0.000 0.940 330 K CA -0.368 55.865 56.287 -0.089 0.000 0.811 330 K CB 2.288 34.748 32.500 -0.067 0.000 1.120 330 K HN 0.789 nan 8.250 nan 0.000 0.428 331 A N 1.438 124.011 122.820 -0.413 0.000 2.430 331 A HA 0.824 5.144 4.320 0.000 0.000 0.300 331 A C -0.604 176.617 177.584 -0.606 0.000 1.124 331 A CA -0.643 51.081 52.037 -0.520 0.000 0.766 331 A CB 1.624 20.262 19.000 -0.603 0.000 1.328 331 A HN 0.708 nan 8.150 nan 0.000 0.424 332 T N -1.752 112.575 114.554 -0.379 0.000 2.864 332 T HA 0.714 5.064 4.350 0.000 0.000 0.299 332 T C -1.244 173.392 174.700 -0.106 0.000 1.166 332 T CA -0.587 61.379 62.100 -0.222 0.000 1.007 332 T CB 1.345 70.141 68.868 -0.121 0.000 1.219 332 T HN 1.862 nan 8.240 nan 0.000 0.506 333 L N 0.265 121.506 121.223 0.031 0.000 2.549 333 L HA 0.735 5.075 4.340 0.000 0.000 0.259 333 L C -1.410 175.584 176.870 0.207 0.000 0.934 333 L CA 0.015 54.922 54.840 0.111 0.000 0.865 333 L CB 2.378 44.511 42.059 0.123 0.000 1.352 333 L HN 0.997 nan 8.230 nan 0.000 0.410 334 T N 5.874 120.517 114.554 0.148 0.000 2.879 334 T HA 0.688 5.038 4.350 0.000 0.000 0.290 334 T C -0.737 174.048 174.700 0.141 0.000 0.993 334 T CA -0.316 61.865 62.100 0.136 0.000 0.975 334 T CB 1.208 70.116 68.868 0.067 0.000 0.981 334 T HN 0.574 nan 8.240 nan 0.000 0.439 335 M N 5.226 124.929 119.600 0.171 0.000 2.259 335 M HA 0.391 4.871 4.480 0.000 0.000 0.304 335 M C -2.496 173.838 176.300 0.057 0.000 1.019 335 M CA -2.243 53.132 55.300 0.125 0.000 0.922 335 M CB 2.749 35.459 32.600 0.183 0.000 1.600 335 M HN 0.266 nan 8.290 nan 0.000 0.433 336 P HA 0.340 nan 4.420 nan 0.000 0.275 336 P C -1.414 175.809 177.300 -0.129 0.000 1.228 336 P CA -0.309 62.630 63.100 -0.268 0.000 0.786 336 P CB 1.062 32.287 31.700 -0.792 0.000 0.927 337 A N 3.098 125.852 122.820 -0.110 0.000 2.353 337 A HA 0.603 4.923 4.320 0.000 0.000 0.299 337 A C -1.302 176.248 177.584 -0.057 0.000 1.089 337 A CA -0.551 51.496 52.037 0.017 0.000 0.736 337 A CB 0.667 19.711 19.000 0.073 0.000 1.195 337 A HN 0.390 nan 8.150 nan 0.000 0.447 338 Y N 2.023 122.382 120.300 0.097 0.000 2.403 338 Y HA 0.461 5.011 4.550 0.000 0.000 0.323 338 Y C 0.849 176.812 175.900 0.104 0.000 1.226 338 Y CA -0.998 57.180 58.100 0.130 0.000 1.235 338 Y CB 0.763 39.295 38.460 0.120 0.000 1.248 338 Y HN 0.445 nan 8.280 nan 0.000 0.489 339 I N 2.148 122.861 120.570 0.238 0.000 2.648 339 I HA -0.041 4.129 4.170 0.000 0.000 0.284 339 I C 0.206 176.443 176.117 0.200 0.000 1.153 339 I CA -0.220 61.183 61.300 0.171 0.000 1.426 339 I CB 0.172 38.252 38.000 0.133 0.000 1.381 339 I HN 0.575 nan 8.210 nan 0.000 0.571 340 D N 9.395 129.874 120.400 0.133 0.000 2.380 340 D HA 0.205 4.845 4.640 0.000 0.000 0.230 340 D C -1.499 174.832 176.300 0.051 0.000 1.154 340 D CA -2.086 51.965 54.000 0.086 0.000 0.859 340 D CB 1.677 42.491 40.800 0.023 0.000 1.045 340 D HN 0.257 nan 8.370 nan 0.000 0.495 341 P HA -0.157 nan 4.420 nan 0.000 0.222 341 P C 1.064 178.234 177.300 -0.215 0.000 1.147 341 P CA 0.739 63.866 63.100 0.045 0.000 0.790 341 P CB 0.475 32.285 31.700 0.183 0.000 0.780 342 E N 0.086 119.950 120.200 -0.560 0.000 2.150 342 E HA -0.131 4.219 4.350 0.000 0.000 0.193 342 E C 1.482 177.801 176.600 -0.468 0.000 0.985 342 E CA 0.882 56.608 56.400 -1.122 0.000 0.814 342 E CB -0.148 28.767 29.700 -1.308 0.000 0.752 342 E HN 0.135 nan 8.360 nan 0.000 0.466 343 N N -0.388 118.164 118.700 -0.248 0.000 2.220 343 N HA 0.057 4.797 4.740 0.000 0.000 0.195 343 N C -0.874 174.602 175.510 -0.056 0.000 1.123 343 N CA 0.194 53.169 53.050 -0.125 0.000 0.874 343 N CB 1.807 40.243 38.487 -0.084 0.000 0.995 343 N HN -0.061 nan 8.380 nan 0.000 0.498 344 V N 1.930 121.828 119.914 -0.027 0.000 2.305 344 V HA 0.219 4.339 4.120 0.000 0.000 0.275 344 V C 0.408 176.511 176.094 0.016 0.000 1.020 344 V CA -0.413 61.914 62.300 0.045 0.000 0.811 344 V CB 1.499 33.402 31.823 0.133 0.000 1.031 344 V HN -0.110 nan 8.190 nan 0.000 0.439 345 K N 2.963 123.349 120.400 -0.022 0.000 2.487 345 K HA 0.154 4.474 4.320 0.000 0.000 0.192 345 K C 0.656 177.197 176.600 -0.097 0.000 1.027 345 K CA 0.282 56.527 56.287 -0.071 0.000 1.054 345 K CB 0.168 32.640 32.500 -0.046 0.000 0.824 345 K HN 0.610 nan 8.250 nan 0.000 0.510 346 K N -1.356 119.039 120.400 -0.009 0.000 2.735 346 K HA 0.144 4.464 4.320 0.000 0.000 0.295 346 K C -1.320 175.405 176.600 0.209 0.000 1.052 346 K CA -0.513 55.797 56.287 0.039 0.000 0.853 346 K CB 0.224 32.726 32.500 0.003 0.000 1.535 346 K HN -0.202 nan 8.250 nan 0.000 0.383 347 T N 0.738 115.425 114.554 0.221 0.000 2.902 347 T HA 0.518 4.868 4.350 0.000 0.000 0.301 347 T C 0.318 175.058 174.700 0.067 0.000 1.012 347 T CA 1.431 63.625 62.100 0.156 0.000 1.151 347 T CB 0.073 69.006 68.868 0.108 0.000 0.946 347 T HN 0.832 nan 8.240 nan 0.000 0.542 348 G N 3.037 111.852 108.800 0.025 0.000 2.320 348 G HA2 0.186 4.146 3.960 0.000 0.000 0.297 348 G HA3 0.186 4.146 3.960 0.000 0.000 0.297 348 G C -1.606 173.283 174.900 -0.018 0.000 1.344 348 G CA -1.082 44.020 45.100 0.003 0.000 0.851 348 G HN 0.557 nan 8.290 nan 0.000 0.567 349 N N -0.000 118.689 118.700 -0.018 0.000 2.514 349 N HA 0.490 5.230 4.740 0.000 0.000 0.277 349 N C 0.005 175.505 175.510 -0.016 0.000 1.126 349 N CA 0.117 53.152 53.050 -0.026 0.000 0.978 349 N CB 2.024 40.497 38.487 -0.023 0.000 1.106 349 N HN 1.119 nan 8.380 nan 0.000 0.461 350 V N -0.845 119.056 119.914 -0.021 0.000 2.709 350 V HA 0.540 4.660 4.120 0.000 0.000 0.308 350 V C -0.106 175.980 176.094 -0.013 0.000 1.062 350 V CA -0.733 61.560 62.300 -0.011 0.000 0.901 350 V CB 1.752 33.572 31.823 -0.005 0.000 1.003 350 V HN 0.477 nan 8.190 nan 0.000 0.425 351 T N 6.755 121.305 114.554 -0.007 0.000 2.738 351 T HA 0.604 4.954 4.350 0.000 0.000 0.298 351 T C -0.143 174.557 174.700 0.000 0.000 0.962 351 T CA -0.115 61.981 62.100 -0.006 0.000 0.972 351 T CB 0.373 69.239 68.868 -0.003 0.000 0.928 351 T HN 0.627 nan 8.240 nan 0.000 0.474 352 L N 2.925 124.147 121.223 -0.001 0.000 2.307 352 L HA 0.794 5.134 4.340 0.000 0.000 0.282 352 L C 0.280 177.158 176.870 0.013 0.000 1.051 352 L CA -0.818 54.026 54.840 0.008 0.000 0.804 352 L CB 1.083 43.146 42.059 0.005 0.000 1.197 352 L HN 0.640 nan 8.230 nan 0.000 0.431 353 A N 1.990 124.825 122.820 0.025 0.000 2.455 353 A HA 0.777 5.097 4.320 0.000 0.000 0.300 353 A C -0.684 176.934 177.584 0.057 0.000 1.040 353 A CA -0.428 51.629 52.037 0.032 0.000 0.697 353 A CB 2.182 21.199 19.000 0.028 0.000 1.265 353 A HN 0.571 nan 8.150 nan 0.000 0.407 354 T N 0.058 114.657 114.554 0.074 0.000 2.843 354 T HA 0.848 5.198 4.350 0.000 0.000 0.302 354 T C -0.272 174.522 174.700 0.156 0.000 1.232 354 T CA 0.330 62.512 62.100 0.136 0.000 1.009 354 T CB 1.772 70.755 68.868 0.191 0.000 1.254 354 T HN 2.300 nan 8.240 nan 0.000 0.504 355 G N 1.121 110.056 108.800 0.226 0.000 2.441 355 G HA2 0.556 4.517 3.960 0.000 0.000 0.294 355 G HA3 0.556 4.517 3.960 0.000 0.000 0.294 355 G C -2.085 172.948 174.900 0.221 0.000 1.393 355 G CA -0.664 44.565 45.100 0.216 0.000 0.796 355 G HN 0.831 nan 8.290 nan 0.000 0.494 356 I N 1.721 122.400 120.570 0.181 0.000 2.439 356 I HA 0.535 4.706 4.170 0.000 0.000 0.283 356 I C 1.022 177.187 176.117 0.080 0.000 1.023 356 I CA 0.357 61.737 61.300 0.134 0.000 1.100 356 I CB 1.163 39.227 38.000 0.107 0.000 1.238 356 I HN 1.406 nan 8.210 nan 0.000 0.445 357 G N 5.003 113.844 108.800 0.069 0.000 2.583 357 G HA2 -0.356 3.604 3.960 0.000 0.000 0.292 357 G HA3 -0.356 3.604 3.960 0.000 0.000 0.292 357 G C 0.758 175.686 174.900 0.046 0.000 1.203 357 G CA 0.561 45.689 45.100 0.047 0.000 0.987 357 G HN 0.792 nan 8.290 nan 0.000 0.554 358 S N -0.948 114.773 115.700 0.036 0.000 2.593 358 S HA 0.329 4.800 4.470 0.000 0.000 0.217 358 S C 0.917 175.539 174.600 0.037 0.000 0.966 358 S CA 1.391 59.611 58.200 0.032 0.000 0.914 358 S CB 0.162 63.376 63.200 0.024 0.000 0.776 358 S HN 0.970 nan 8.310 nan 0.000 0.523 359 T N 3.983 118.565 114.554 0.046 0.000 2.794 359 T HA 0.452 4.802 4.350 0.000 0.000 0.304 359 T C 0.177 174.916 174.700 0.065 0.000 0.973 359 T CA -0.256 61.874 62.100 0.051 0.000 0.972 359 T CB 0.567 69.470 68.868 0.058 0.000 0.952 359 T HN 0.600 nan 8.240 nan 0.000 0.509 360 T N 0.155 114.739 114.554 0.049 0.000 2.942 360 T HA 0.861 5.212 4.350 0.000 0.000 0.289 360 T C -0.646 174.072 174.700 0.029 0.000 1.044 360 T CA -1.103 61.027 62.100 0.051 0.000 1.023 360 T CB 2.056 70.951 68.868 0.044 0.000 1.123 360 T HN 0.522 nan 8.240 nan 0.000 0.512 361 A N 1.696 124.530 122.820 0.023 0.000 2.393 361 A HA 0.808 5.128 4.320 0.000 0.000 0.306 361 A C -1.016 176.569 177.584 0.002 0.000 1.050 361 A CA -1.019 51.018 52.037 -0.001 0.000 0.724 361 A CB 1.052 20.033 19.000 -0.031 0.000 1.248 361 A HN 0.868 nan 8.150 nan 0.000 0.424 362 N N 0.705 119.403 118.700 -0.004 0.000 2.265 362 N HA 0.735 5.475 4.740 0.000 0.000 0.300 362 N C -1.070 174.433 175.510 -0.011 0.000 1.148 362 N CA -0.709 52.339 53.050 -0.003 0.000 0.772 362 N CB 2.135 40.622 38.487 0.001 0.000 1.434 362 N HN 0.648 nan 8.380 nan 0.000 0.481 363 K N 0.462 120.854 120.400 -0.012 0.000 2.575 363 K HA 0.354 4.674 4.320 0.000 0.000 0.255 363 K C -1.701 174.887 176.600 -0.020 0.000 0.953 363 K CA -0.410 55.866 56.287 -0.019 0.000 0.840 363 K CB 1.316 33.801 32.500 -0.026 0.000 1.303 363 K HN 0.511 nan 8.250 nan 0.000 0.438 364 T N 3.308 117.849 114.554 -0.022 0.000 2.744 364 T HA 0.430 4.780 4.350 0.000 0.000 0.291 364 T C -0.450 174.229 174.700 -0.036 0.000 0.957 364 T CA -0.557 61.528 62.100 -0.025 0.000 1.002 364 T CB 0.776 69.632 68.868 -0.021 0.000 0.919 364 T HN 0.390 nan 8.240 nan 0.000 0.468 365 V N 2.006 121.893 119.914 -0.045 0.000 3.074 365 V HA 0.802 4.922 4.120 0.000 0.000 0.314 365 V C -0.870 175.175 176.094 -0.081 0.000 1.117 365 V CA -1.414 60.846 62.300 -0.067 0.000 1.014 365 V CB 1.836 33.611 31.823 -0.079 0.000 1.057 365 V HN 0.594 nan 8.190 nan 0.000 0.438 366 L N 2.828 123.984 121.223 -0.112 0.000 2.257 366 L HA 0.687 5.027 4.340 0.000 0.000 0.290 366 L C -0.378 176.364 176.870 -0.214 0.000 1.044 366 L CA -0.097 54.663 54.840 -0.133 0.000 0.810 366 L CB 1.056 43.040 42.059 -0.125 0.000 1.193 366 L HN 0.624 nan 8.230 nan 0.000 0.425 367 V N 4.760 124.559 119.914 -0.191 0.000 2.407 367 V HA 0.360 4.480 4.120 0.000 0.000 0.278 367 V C -0.407 175.484 176.094 -0.338 0.000 1.037 367 V CA -0.557 61.567 62.300 -0.292 0.000 0.900 367 V CB 1.520 33.222 31.823 -0.202 0.000 0.983 367 V HN 0.817 nan 8.190 nan 0.000 0.459 368 D N 3.113 123.207 120.400 -0.511 0.000 2.278 368 D HA 0.525 5.166 4.640 0.000 0.000 0.245 368 D C -1.406 174.631 176.300 -0.438 0.000 1.052 368 D CA -0.195 53.591 54.000 -0.357 0.000 0.834 368 D CB 1.098 41.723 40.800 -0.292 0.000 1.194 368 D HN 0.456 nan 8.370 nan 0.000 0.481 369 Y N 1.840 122.140 120.300 -0.001 0.000 2.391 369 Y HA 0.322 4.872 4.550 0.000 0.000 0.341 369 Y C 0.061 176.040 175.900 0.132 0.000 0.965 369 Y CA -1.081 57.031 58.100 0.021 0.000 1.067 369 Y CB 1.770 40.262 38.460 0.053 0.000 1.199 369 Y HN 0.217 nan 8.280 nan 0.000 0.450 370 E N 3.169 123.580 120.200 0.352 0.000 2.266 370 E HA 0.241 4.591 4.350 0.000 0.000 0.277 370 E C -0.677 176.152 176.600 0.382 0.000 1.018 370 E CA -0.693 55.923 56.400 0.360 0.000 0.840 370 E CB 1.342 31.330 29.700 0.480 0.000 1.082 370 E HN 0.562 nan 8.360 nan 0.000 0.395 371 K N 1.761 122.320 120.400 0.265 0.000 2.319 371 K HA 0.048 4.368 4.320 0.000 0.000 0.265 371 K C 0.077 176.816 176.600 0.231 0.000 1.000 371 K CA -0.171 56.188 56.287 0.119 0.000 0.943 371 K CB 0.155 32.617 32.500 -0.063 0.000 0.950 371 K HN 0.394 nan 8.250 nan 0.000 0.485 372 Y N -0.980 119.489 120.300 0.282 0.000 2.357 372 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 372 Y C 0.580 176.691 175.900 0.351 0.000 1.260 372 Y CA -1.331 56.906 58.100 0.228 0.000 1.425 372 Y CB 0.078 38.639 38.460 0.169 0.000 1.326 372 Y HN 0.536 nan 8.280 nan 0.000 0.580 373 G N 1.505 110.751 108.800 0.743 0.000 2.377 373 G HA2 0.478 4.438 3.960 0.000 0.000 0.299 373 G HA3 0.478 4.438 3.960 0.000 0.000 0.299 373 G C -1.422 173.760 174.900 0.470 0.000 1.150 373 G CA -1.080 44.357 45.100 0.561 0.000 0.847 373 G HN 0.814 nan 8.290 nan 0.000 0.501 374 K N 0.995 121.609 120.400 0.357 0.000 2.535 374 K HA 0.499 4.820 4.320 0.000 0.000 0.250 374 K C -2.158 174.622 176.600 0.301 0.000 0.948 374 K CA -0.810 55.663 56.287 0.311 0.000 0.796 374 K CB 1.676 34.370 32.500 0.323 0.000 1.216 374 K HN 0.289 nan 8.250 nan 0.000 0.432 375 F N 6.271 126.276 119.950 0.093 0.000 2.496 375 F HA 0.334 4.861 4.527 0.000 0.000 0.341 375 F C -0.388 175.518 175.800 0.176 0.000 1.134 375 F CA -0.237 57.812 58.000 0.081 0.000 0.968 375 F CB 0.045 39.103 39.000 0.097 0.000 1.205 375 F HN 0.862 nan 8.300 nan 0.000 0.436 376 Y N 1.605 121.771 120.300 -0.222 0.000 2.865 376 Y HA -0.483 4.067 4.550 0.000 0.000 0.468 376 Y C 1.731 177.577 175.900 -0.090 0.000 1.176 376 Y CA 1.842 59.799 58.100 -0.238 0.000 2.599 376 Y CB -0.917 37.296 38.460 -0.411 0.000 1.207 376 Y HN 0.622 nan 8.280 nan 0.000 0.627 377 N N 1.630 120.405 118.700 0.124 0.000 2.270 377 N HA 0.139 4.879 4.740 0.000 0.000 0.198 377 N C -0.697 174.837 175.510 0.041 0.000 1.117 377 N CA 0.440 53.528 53.050 0.063 0.000 0.845 377 N CB -0.065 38.450 38.487 0.047 0.000 0.980 377 N HN 0.494 nan 8.380 nan 0.000 0.486 378 L N 1.689 122.951 121.223 0.066 0.000 2.262 378 L HA 0.375 4.715 4.340 0.000 0.000 0.288 378 L C -0.059 176.869 176.870 0.097 0.000 1.035 378 L CA -0.651 54.220 54.840 0.052 0.000 0.820 378 L CB 1.232 43.318 42.059 0.045 0.000 1.204 378 L HN 0.089 nan 8.230 nan 0.000 0.424 379 S N 4.439 120.162 115.700 0.039 0.000 2.532 379 S HA 0.872 5.343 4.470 0.000 0.000 0.301 379 S C -0.659 173.960 174.600 0.032 0.000 1.083 379 S CA -0.749 57.479 58.200 0.047 0.000 1.025 379 S CB 2.801 65.913 63.200 -0.146 0.000 1.056 379 S HN 0.609 nan 8.310 nan 0.000 0.494 380 I N 0.439 121.085 120.570 0.127 0.000 2.828 380 I HA 0.581 4.751 4.170 0.000 0.000 0.295 380 I C -2.145 174.022 176.117 0.084 0.000 1.459 380 I CA -0.493 60.875 61.300 0.113 0.000 1.015 380 I CB 1.998 40.086 38.000 0.145 0.000 1.345 380 I HN 0.679 nan 8.210 nan 0.000 0.449 381 K N 4.372 124.704 120.400 -0.114 0.000 2.652 381 K HA 0.558 4.878 4.320 0.000 0.000 0.249 381 K C -1.033 175.214 176.600 -0.588 0.000 0.986 381 K CA -0.402 55.484 56.287 -0.669 0.000 0.867 381 K CB 1.831 34.080 32.500 -0.419 0.000 1.201 381 K HN 0.862 nan 8.250 nan 0.000 0.450 382 G N 1.144 109.346 108.800 -0.997 0.000 2.434 382 G HA2 0.651 4.612 3.960 0.000 0.000 0.330 382 G HA3 0.651 4.612 3.960 0.000 0.000 0.330 382 G C -0.419 174.274 174.900 -0.345 0.000 1.155 382 G CA -0.266 44.603 45.100 -0.384 0.000 0.917 382 G HN 0.564 nan 8.290 nan 0.000 0.493 383 T N -2.380 112.078 114.554 -0.160 0.000 2.787 383 T HA 0.693 5.043 4.350 0.000 0.000 0.297 383 T C -1.062 173.659 174.700 0.036 0.000 1.221 383 T CA -0.746 61.283 62.100 -0.118 0.000 1.006 383 T CB 1.668 70.277 68.868 -0.431 0.000 1.328 383 T HN 0.430 nan 8.240 nan 0.000 0.509 384 I N 2.051 122.684 120.570 0.105 0.000 2.517 384 I HA 0.284 4.454 4.170 0.000 0.000 0.280 384 I C -0.064 176.167 176.117 0.190 0.000 1.061 384 I CA -0.765 60.630 61.300 0.158 0.000 1.091 384 I CB 1.906 39.999 38.000 0.154 0.000 1.205 384 I HN 0.729 nan 8.210 nan 0.000 0.459 385 D N 4.502 125.000 120.400 0.164 0.000 2.162 385 D HA -0.060 4.580 4.640 0.000 0.000 0.203 385 D C 0.487 176.903 176.300 0.193 0.000 0.967 385 D CA 1.195 55.300 54.000 0.175 0.000 0.840 385 D CB 0.412 41.263 40.800 0.085 0.000 0.972 385 D HN 0.683 nan 8.370 nan 0.000 0.482 386 Q N -0.218 119.686 119.800 0.173 0.000 2.702 386 Q HA 0.493 4.833 4.340 0.000 0.000 0.289 386 Q C -1.357 174.770 176.000 0.213 0.000 0.923 386 Q CA -0.887 55.038 55.803 0.202 0.000 0.787 386 Q CB 1.500 30.220 28.738 -0.029 0.000 1.476 386 Q HN 0.129 nan 8.270 nan 0.000 0.402 387 I N -1.995 118.701 120.570 0.210 0.000 2.865 387 I HA 0.688 4.858 4.170 0.000 0.000 0.302 387 I C -1.482 174.682 176.117 0.078 0.000 1.140 387 I CA -0.803 60.615 61.300 0.197 0.000 1.021 387 I CB 2.566 40.654 38.000 0.147 0.000 1.233 387 I HN 0.673 nan 8.210 nan 0.000 0.427 388 D N 4.444 124.896 120.400 0.087 0.000 2.446 388 D HA 0.237 4.878 4.640 0.000 0.000 0.251 388 D C 0.491 176.811 176.300 0.032 0.000 1.137 388 D CA -0.411 53.611 54.000 0.037 0.000 0.890 388 D CB 1.461 42.291 40.800 0.050 0.000 1.071 388 D HN 0.508 nan 8.370 nan 0.000 0.528 389 K N 1.014 121.336 120.400 -0.131 0.000 2.032 389 K HA -0.123 4.197 4.320 0.000 0.000 0.209 389 K C 1.899 178.551 176.600 0.086 0.000 1.048 389 K CA 1.689 57.897 56.287 -0.133 0.000 0.927 389 K CB -0.687 31.701 32.500 -0.188 0.000 0.712 389 K HN 0.571 nan 8.250 nan 0.000 0.441 390 T N -0.088 114.500 114.554 0.057 0.000 2.821 390 T HA -0.059 4.291 4.350 0.000 0.000 0.267 390 T C 1.403 176.163 174.700 0.100 0.000 1.046 390 T CA 1.095 63.240 62.100 0.074 0.000 1.139 390 T CB -0.096 68.800 68.868 0.047 0.000 0.871 390 T HN 0.061 nan 8.240 nan 0.000 0.454 391 N N 1.756 120.519 118.700 0.105 0.000 2.280 391 N HA 0.088 4.828 4.740 0.000 0.000 0.192 391 N C -0.263 175.344 175.510 0.162 0.000 1.109 391 N CA 0.085 53.202 53.050 0.112 0.000 0.855 391 N CB -0.123 38.407 38.487 0.071 0.000 0.974 391 N HN 0.402 nan 8.380 nan 0.000 0.482 392 N N 1.111 119.954 118.700 0.239 0.000 2.725 392 N HA -0.137 4.603 4.740 0.000 0.000 0.251 392 N C -0.380 175.261 175.510 0.219 0.000 1.031 392 N CA 1.225 54.467 53.050 0.320 0.000 0.720 392 N CB -1.674 36.953 38.487 0.234 0.000 0.930 392 N HN 0.466 nan 8.380 nan 0.000 0.543 393 T N -2.647 112.026 114.554 0.198 0.000 2.907 393 T HA 0.818 5.168 4.350 0.000 0.000 0.290 393 T C -0.492 174.347 174.700 0.231 0.000 1.066 393 T CA -0.831 61.248 62.100 -0.036 0.000 1.012 393 T CB 2.705 71.415 68.868 -0.263 0.000 1.184 393 T HN 0.295 nan 8.240 nan 0.000 0.522 394 Y N -1.484 118.832 120.300 0.028 0.000 2.609 394 Y HA 0.790 5.340 4.550 0.000 0.000 0.336 394 Y C -1.005 174.912 175.900 0.027 0.000 1.129 394 Y CA -1.445 56.712 58.100 0.095 0.000 1.040 394 Y CB 1.572 40.131 38.460 0.166 0.000 1.310 394 Y HN 0.974 nan 8.280 nan 0.000 0.460 395 R N 2.755 123.361 120.500 0.178 0.000 2.534 395 R HA 0.506 4.846 4.340 0.000 0.000 0.301 395 R C -1.614 174.798 176.300 0.187 0.000 0.961 395 R CA -0.628 55.506 56.100 0.057 0.000 0.871 395 R CB 1.952 32.248 30.300 -0.007 0.000 1.170 395 R HN 1.002 nan 8.270 nan 0.000 0.446 396 Q N 2.578 122.470 119.800 0.155 0.000 2.372 396 Q HA 0.422 4.762 4.340 0.000 0.000 0.273 396 Q C -1.581 174.421 176.000 0.004 0.000 1.078 396 Q CA -0.654 55.233 55.803 0.140 0.000 0.806 396 Q CB 2.631 31.529 28.738 0.266 0.000 1.332 396 Q HN 0.578 nan 8.270 nan 0.000 0.435 397 T N 3.659 118.162 114.554 -0.085 0.000 2.841 397 T HA 0.617 4.967 4.350 0.000 0.000 0.283 397 T C -0.892 173.625 174.700 -0.306 0.000 1.000 397 T CA -0.417 61.535 62.100 -0.246 0.000 0.977 397 T CB 0.730 69.383 68.868 -0.358 0.000 0.979 397 T HN 0.487 nan 8.240 nan 0.000 0.446 398 I N 2.792 123.166 120.570 -0.327 0.000 2.418 398 I HA 0.339 4.509 4.170 0.000 0.000 0.287 398 I C -1.098 174.824 176.117 -0.325 0.000 1.008 398 I CA -0.697 60.473 61.300 -0.216 0.000 1.104 398 I CB 1.166 39.167 38.000 0.002 0.000 1.264 398 I HN 0.579 nan 8.210 nan 0.000 0.438 399 Y N 5.474 125.729 120.300 -0.076 0.000 2.425 399 Y HA 0.473 5.023 4.550 0.000 0.000 0.347 399 Y C 0.172 176.068 175.900 -0.007 0.000 0.976 399 Y CA -0.729 57.362 58.100 -0.015 0.000 1.190 399 Y CB 0.906 39.383 38.460 0.028 0.000 1.136 399 Y HN 0.226 nan 8.280 nan 0.000 0.517 400 V N 3.933 123.916 119.914 0.116 0.000 2.465 400 V HA 0.120 4.240 4.120 0.000 0.000 0.279 400 V C 0.411 176.515 176.094 0.017 0.000 1.045 400 V CA -0.884 61.447 62.300 0.053 0.000 0.938 400 V CB 1.069 32.900 31.823 0.013 0.000 0.986 400 V HN 0.934 nan 8.190 nan 0.000 0.467 401 N N 4.668 123.340 118.700 -0.046 0.000 2.725 401 N HA -0.127 4.613 4.740 0.000 0.000 0.251 401 N C -1.209 174.223 175.510 -0.130 0.000 1.031 401 N CA 0.893 53.890 53.050 -0.088 0.000 0.720 401 N CB -0.239 38.211 38.487 -0.063 0.000 0.930 401 N HN 0.526 nan 8.380 nan 0.000 0.543 402 P HA -0.118 nan 4.420 nan 0.000 0.225 402 P C 1.073 178.105 177.300 -0.446 0.000 1.148 402 P CA 1.459 64.372 63.100 -0.312 0.000 0.779 402 P CB -0.183 31.301 31.700 -0.360 0.000 0.780 403 S N -1.207 114.169 115.700 -0.539 0.000 2.522 403 S HA 0.178 4.648 4.470 0.000 0.000 0.227 403 S C 1.665 176.206 174.600 -0.099 0.000 0.986 403 S CA 0.608 58.636 58.200 -0.287 0.000 0.929 403 S CB -1.487 61.610 63.200 -0.173 0.000 0.769 403 S HN 0.297 nan 8.310 nan 0.000 0.529 404 G N 1.037 109.780 108.800 -0.095 0.000 2.198 404 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 404 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 404 G C -0.406 174.484 174.900 -0.017 0.000 1.042 404 G CA 0.191 45.268 45.100 -0.039 0.000 0.791 404 G HN 0.581 nan 8.290 nan 0.000 0.502 405 D N -0.124 120.263 120.400 -0.021 0.000 2.433 405 D HA 0.421 5.061 4.640 0.000 0.000 0.255 405 D C 0.603 176.906 176.300 0.005 0.000 1.226 405 D CA -0.363 53.637 54.000 -0.000 0.000 1.015 405 D CB 0.353 41.156 40.800 0.004 0.000 1.091 405 D HN 0.129 nan 8.370 nan 0.000 0.527 406 N N 0.058 118.768 118.700 0.016 0.000 2.426 406 N HA 0.299 5.039 4.740 0.000 0.000 0.257 406 N C -1.291 174.234 175.510 0.025 0.000 1.002 406 N CA -0.250 52.814 53.050 0.023 0.000 0.942 406 N CB 1.470 39.975 38.487 0.030 0.000 1.112 406 N HN 0.021 nan 8.380 nan 0.000 0.499 407 V N 3.744 123.668 119.914 0.017 0.000 2.487 407 V HA 0.456 4.576 4.120 0.000 0.000 0.298 407 V C 0.368 176.499 176.094 0.062 0.000 1.028 407 V CA -0.758 61.556 62.300 0.024 0.000 0.860 407 V CB 1.735 33.538 31.823 -0.033 0.000 0.991 407 V HN 0.476 nan 8.190 nan 0.000 0.427 408 I N 3.645 124.298 120.570 0.138 0.000 2.365 408 I HA 0.524 4.694 4.170 0.000 0.000 0.291 408 I C 1.034 177.347 176.117 0.327 0.000 1.004 408 I CA -0.320 61.100 61.300 0.200 0.000 1.311 408 I CB 1.455 39.580 38.000 0.208 0.000 1.401 408 I HN 0.920 nan 8.210 nan 0.000 0.491 409 A N 6.173 129.155 122.820 0.270 0.000 2.610 409 A HA -0.124 4.196 4.320 0.000 0.000 0.299 409 A C -2.210 175.591 177.584 0.361 0.000 1.487 409 A CA -0.362 51.873 52.037 0.329 0.000 0.743 409 A CB -1.961 17.314 19.000 0.459 0.000 1.070 409 A HN 0.511 nan 8.150 nan 0.000 0.439 410 P HA 0.457 nan 4.420 nan 0.000 0.271 410 P C -0.318 177.201 177.300 0.365 0.000 1.218 410 P CA 0.057 63.258 63.100 0.169 0.000 0.780 410 P CB 1.533 33.170 31.700 -0.106 0.000 0.901 411 V N 3.704 123.822 119.914 0.340 0.000 2.808 411 V HA 0.311 4.431 4.120 0.000 0.000 0.308 411 V C -0.271 176.033 176.094 0.351 0.000 1.099 411 V CA -0.741 61.762 62.300 0.338 0.000 0.920 411 V CB 2.083 34.044 31.823 0.230 0.000 1.014 411 V HN 0.445 nan 8.190 nan 0.000 0.425 412 L N 4.836 126.251 121.223 0.320 0.000 2.322 412 L HA 0.946 5.286 4.340 0.000 0.000 0.281 412 L C 0.103 177.057 176.870 0.140 0.000 1.014 412 L CA 0.399 55.407 54.840 0.280 0.000 0.815 412 L CB 2.106 44.380 42.059 0.357 0.000 1.247 412 L HN 0.911 nan 8.230 nan 0.000 0.421 413 T N 1.090 115.679 114.554 0.058 0.000 2.907 413 T HA 0.889 5.239 4.350 0.000 0.000 0.292 413 T C -0.232 174.165 174.700 -0.505 0.000 1.043 413 T CA -0.413 61.553 62.100 -0.224 0.000 1.003 413 T CB 1.687 70.524 68.868 -0.052 0.000 1.084 413 T HN 0.928 nan 8.240 nan 0.000 0.483 414 G N 1.454 109.546 108.800 -1.180 0.000 2.609 414 G HA2 0.618 4.578 3.960 0.000 0.000 0.308 414 G HA3 0.618 4.578 3.960 0.000 0.000 0.308 414 G C -1.258 173.382 174.900 -0.433 0.000 1.369 414 G CA -0.801 43.749 45.100 -0.916 0.000 0.958 414 G HN 0.775 nan 8.290 nan 0.000 0.499 415 N N 0.014 118.622 118.700 -0.154 0.000 2.701 415 N HA 0.602 5.342 4.740 0.000 0.000 0.290 415 N C -0.442 175.067 175.510 -0.003 0.000 1.338 415 N CA -0.851 52.167 53.050 -0.053 0.000 0.799 415 N CB 1.573 40.038 38.487 -0.037 0.000 1.491 415 N HN 0.331 nan 8.380 nan 0.000 0.540 416 L N 0.715 121.942 121.223 0.006 0.000 2.418 416 L HA 0.326 4.666 4.340 0.000 0.000 0.265 416 L C 0.684 177.547 176.870 -0.011 0.000 1.143 416 L CA -0.526 54.314 54.840 0.001 0.000 0.809 416 L CB 0.594 42.654 42.059 0.002 0.000 1.124 416 L HN 0.426 nan 8.230 nan 0.000 0.456 417 K N 3.046 123.435 120.400 -0.019 0.000 2.412 417 K HA 0.184 4.504 4.320 0.000 0.000 0.284 417 K C -2.301 174.285 176.600 -0.024 0.000 1.046 417 K CA -1.344 54.928 56.287 -0.025 0.000 0.999 417 K CB 0.702 33.183 32.500 -0.032 0.000 0.941 417 K HN 0.187 nan 8.250 nan 0.000 0.474 418 P HA -0.036 nan 4.420 nan 0.000 0.269 418 P C -0.959 176.327 177.300 -0.023 0.000 1.217 418 P CA 0.294 63.382 63.100 -0.020 0.000 0.783 418 P CB 0.280 31.967 31.700 -0.021 0.000 0.898 419 N N -2.238 116.451 118.700 -0.018 0.000 2.708 419 N HA -0.147 4.593 4.740 0.000 0.000 0.249 419 N C -0.612 174.886 175.510 -0.020 0.000 1.097 419 N CA 0.658 53.697 53.050 -0.018 0.000 0.710 419 N CB -1.179 37.295 38.487 -0.021 0.000 1.032 419 N HN 0.429 nan 8.380 nan 0.000 0.551 420 T N -0.819 113.724 114.554 -0.020 0.000 2.865 420 T HA 0.231 4.581 4.350 0.000 0.000 0.294 420 T C -0.208 174.482 174.700 -0.017 0.000 1.119 420 T CA -0.629 61.459 62.100 -0.020 0.000 1.007 420 T CB 1.933 70.786 68.868 -0.025 0.000 1.225 420 T HN 0.046 nan 8.240 nan 0.000 0.515 421 D N 0.917 121.307 120.400 -0.017 0.000 2.894 421 D HA 0.232 4.872 4.640 0.000 0.000 0.248 421 D C 0.324 176.611 176.300 -0.022 0.000 1.291 421 D CA -0.131 53.860 54.000 -0.015 0.000 0.840 421 D CB -0.065 40.729 40.800 -0.011 0.000 1.044 421 D HN 0.383 nan 8.370 nan 0.000 0.484 422 S N 0.459 116.142 115.700 -0.028 0.000 2.573 422 S HA -0.122 4.348 4.470 0.000 0.000 0.297 422 S C 1.360 175.927 174.600 -0.053 0.000 1.280 422 S CA -0.094 58.080 58.200 -0.044 0.000 1.061 422 S CB 0.233 63.407 63.200 -0.043 0.000 0.812 422 S HN 0.532 nan 8.310 nan 0.000 0.500 423 N N 3.224 121.869 118.700 -0.091 0.000 2.336 423 N HA 0.178 4.918 4.740 0.000 0.000 0.189 423 N C 0.097 175.537 175.510 -0.117 0.000 1.113 423 N CA 0.222 53.204 53.050 -0.114 0.000 0.858 423 N CB -0.327 38.052 38.487 -0.179 0.000 0.970 423 N HN 0.530 nan 8.380 nan 0.000 0.471 424 A N 0.732 123.497 122.820 -0.091 0.000 2.407 424 A HA 0.515 4.835 4.320 0.000 0.000 0.248 424 A C -0.260 177.362 177.584 0.064 0.000 1.082 424 A CA -0.371 51.660 52.037 -0.011 0.000 0.785 424 A CB 0.192 19.174 19.000 -0.031 0.000 1.020 424 A HN 0.355 nan 8.150 nan 0.000 0.489 425 L N 3.123 124.427 121.223 0.136 0.000 2.316 425 L HA 0.431 4.772 4.340 0.000 0.000 0.280 425 L C -0.920 176.051 176.870 0.168 0.000 1.006 425 L CA -0.018 54.889 54.840 0.111 0.000 0.836 425 L CB 1.123 43.226 42.059 0.073 0.000 1.221 425 L HN 0.580 nan 8.230 nan 0.000 0.418 426 I N 3.714 124.388 120.570 0.173 0.000 2.354 426 I HA 0.380 4.550 4.170 0.000 0.000 0.286 426 I C -0.861 175.379 176.117 0.204 0.000 1.007 426 I CA -0.229 61.229 61.300 0.264 0.000 1.167 426 I CB 1.329 39.533 38.000 0.341 0.000 1.320 426 I HN 0.639 nan 8.210 nan 0.000 0.458 427 D N 2.449 122.856 120.400 0.011 0.000 2.738 427 D HA 0.023 4.663 4.640 0.000 0.000 0.308 427 D C 0.170 175.816 176.300 -1.090 0.000 1.311 427 D CA -0.768 52.943 54.000 -0.482 0.000 0.799 427 D CB 0.842 41.492 40.800 -0.250 0.000 1.332 427 D HN 0.336 nan 8.370 nan 0.000 0.441 428 Q N -0.925 118.069 119.800 -1.343 0.000 2.181 428 Q HA -0.208 4.132 4.340 0.000 0.000 0.205 428 Q C 1.412 177.171 176.000 -0.400 0.000 0.980 428 Q CA 1.769 57.013 55.803 -0.932 0.000 0.862 428 Q CB 0.056 28.474 28.738 -0.533 0.000 0.905 428 Q HN 0.542 nan 8.270 nan 0.000 0.429 429 Q N -0.705 118.905 119.800 -0.316 0.000 2.163 429 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 429 Q C 1.357 177.237 176.000 -0.200 0.000 0.954 429 Q CA 0.772 56.450 55.803 -0.208 0.000 0.851 429 Q CB 0.262 28.890 28.738 -0.182 0.000 0.928 429 Q HN 0.362 nan 8.270 nan 0.000 0.459 430 N N 0.104 118.692 118.700 -0.187 0.000 2.299 430 N HA 0.026 4.766 4.740 0.000 0.000 0.187 430 N C -0.394 175.173 175.510 0.096 0.000 1.099 430 N CA 0.534 53.519 53.050 -0.109 0.000 0.867 430 N CB 0.994 39.449 38.487 -0.053 0.000 0.974 430 N HN 0.042 nan 8.380 nan 0.000 0.477 431 T N -0.156 114.417 114.554 0.031 0.000 2.847 431 T HA 0.248 4.598 4.350 0.000 0.000 0.291 431 T C -0.398 174.358 174.700 0.093 0.000 0.998 431 T CA -0.565 61.597 62.100 0.104 0.000 0.967 431 T CB 2.371 71.408 68.868 0.282 0.000 0.954 431 T HN -0.185 nan 8.240 nan 0.000 0.441 432 S N 3.616 119.329 115.700 0.022 0.000 2.442 432 S HA 0.740 5.210 4.470 0.000 0.000 0.297 432 S C -0.471 174.096 174.600 -0.055 0.000 1.131 432 S CA -0.727 57.473 58.200 0.000 0.000 1.092 432 S CB 0.005 63.198 63.200 -0.011 0.000 0.998 432 S HN 0.592 nan 8.310 nan 0.000 0.478 433 I N 4.628 125.156 120.570 -0.070 0.000 2.498 433 I HA 0.524 4.695 4.170 0.000 0.000 0.290 433 I C -0.527 175.512 176.117 -0.130 0.000 1.032 433 I CA -0.901 60.309 61.300 -0.151 0.000 1.073 433 I CB 2.009 39.844 38.000 -0.275 0.000 1.251 433 I HN 0.388 nan 8.210 nan 0.000 0.426 434 K N 5.145 125.472 120.400 -0.121 0.000 2.375 434 K HA 0.749 5.069 4.320 0.000 0.000 0.249 434 K C -1.202 175.271 176.600 -0.211 0.000 0.942 434 K CA -0.808 55.375 56.287 -0.174 0.000 0.806 434 K CB 3.077 35.522 32.500 -0.091 0.000 1.227 434 K HN 0.277 nan 8.250 nan 0.000 0.430 435 V N 2.928 122.620 119.914 -0.368 0.000 2.588 435 V HA 0.469 4.589 4.120 0.000 0.000 0.304 435 V C -1.421 174.443 176.094 -0.383 0.000 1.042 435 V CA -0.914 61.267 62.300 -0.197 0.000 0.877 435 V CB 1.389 33.185 31.823 -0.045 0.000 0.996 435 V HN 0.582 nan 8.190 nan 0.000 0.425 436 Y N 2.120 122.455 120.300 0.059 0.000 2.446 436 Y HA 0.578 5.128 4.550 0.000 0.000 0.345 436 Y C 0.068 175.946 175.900 -0.037 0.000 0.984 436 Y CA -0.986 57.129 58.100 0.025 0.000 1.058 436 Y CB 1.864 40.252 38.460 -0.121 0.000 1.220 436 Y HN 0.507 nan 8.280 nan 0.000 0.455 437 K N 2.297 122.703 120.400 0.010 0.000 2.213 437 K HA 0.649 4.969 4.320 0.000 0.000 0.270 437 K C -1.421 175.068 176.600 -0.185 0.000 1.002 437 K CA -0.510 55.512 56.287 -0.442 0.000 0.868 437 K CB 0.931 33.164 32.500 -0.444 0.000 1.093 437 K HN 0.571 nan 8.250 nan 0.000 0.454 438 V N 4.544 124.305 119.914 -0.255 0.000 2.509 438 V HA 0.006 4.127 4.120 0.000 0.000 0.284 438 V C 0.808 176.846 176.094 -0.094 0.000 1.047 438 V CA -0.487 61.770 62.300 -0.071 0.000 0.952 438 V CB 1.406 33.199 31.823 -0.050 0.000 0.988 438 V HN 0.920 nan 8.190 nan 0.000 0.469 439 D N 2.384 122.762 120.400 -0.037 0.000 2.106 439 D HA -0.093 4.547 4.640 0.000 0.000 0.191 439 D C 0.534 176.810 176.300 -0.041 0.000 0.997 439 D CA 1.746 55.722 54.000 -0.041 0.000 0.834 439 D CB 0.160 40.943 40.800 -0.029 0.000 0.956 439 D HN 0.689 nan 8.370 nan 0.000 0.448 440 N N -2.020 116.659 118.700 -0.036 0.000 2.708 440 N HA 0.346 5.086 4.740 0.000 0.000 0.257 440 N C 0.233 175.723 175.510 -0.033 0.000 1.373 440 N CA -0.147 52.885 53.050 -0.030 0.000 0.843 440 N CB 1.915 40.389 38.487 -0.022 0.000 1.503 440 N HN -0.081 nan 8.380 nan 0.000 0.504 441 A N 0.757 123.558 122.820 -0.031 0.000 1.972 441 A HA -0.054 4.266 4.320 0.000 0.000 0.219 441 A C 1.979 179.540 177.584 -0.038 0.000 1.169 441 A CA 2.216 54.229 52.037 -0.039 0.000 0.635 441 A CB -0.730 18.248 19.000 -0.036 0.000 0.810 441 A HN 0.750 nan 8.150 nan 0.000 0.446 442 A N -0.293 122.510 122.820 -0.028 0.000 2.125 442 A HA -0.130 4.190 4.320 0.000 0.000 0.219 442 A C 1.367 178.931 177.584 -0.033 0.000 1.156 442 A CA 1.574 53.596 52.037 -0.026 0.000 0.671 442 A CB -0.372 18.618 19.000 -0.017 0.000 0.794 442 A HN 0.473 nan 8.150 nan 0.000 0.459 443 D N -1.197 119.180 120.400 -0.039 0.000 2.340 443 D HA 0.124 4.764 4.640 0.000 0.000 0.220 443 D C -0.122 176.133 176.300 -0.075 0.000 1.039 443 D CA 0.199 54.170 54.000 -0.049 0.000 0.866 443 D CB 0.234 41.009 40.800 -0.042 0.000 0.913 443 D HN 0.361 nan 8.370 nan 0.000 0.523 444 L N 1.478 122.652 121.223 -0.081 0.000 2.280 444 L HA 0.220 4.560 4.340 0.000 0.000 0.287 444 L C 0.394 177.169 176.870 -0.159 0.000 1.023 444 L CA -0.541 54.225 54.840 -0.123 0.000 0.819 444 L CB 1.256 43.241 42.059 -0.123 0.000 1.212 444 L HN -0.180 nan 8.230 nan 0.000 0.420 445 S N 2.451 118.060 115.700 -0.151 0.000 2.661 445 S HA 0.262 4.732 4.470 0.000 0.000 0.265 445 S C 0.794 175.184 174.600 -0.351 0.000 1.225 445 S CA -0.270 57.835 58.200 -0.158 0.000 0.986 445 S CB 0.534 63.714 63.200 -0.032 0.000 1.008 445 S HN 0.720 nan 8.310 nan 0.000 0.565 446 E N 0.355 120.375 120.200 -0.300 0.000 2.338 446 E HA -0.069 4.282 4.350 0.000 0.000 0.197 446 E C 1.410 177.710 176.600 -0.500 0.000 1.007 446 E CA 1.062 57.236 56.400 -0.377 0.000 0.849 446 E CB -0.120 29.464 29.700 -0.193 0.000 0.774 446 E HN 0.774 nan 8.360 nan 0.000 0.506 447 S N -0.879 114.507 115.700 -0.523 0.000 2.557 447 S HA 0.003 4.473 4.470 0.000 0.000 0.223 447 S C -0.068 174.361 174.600 -0.285 0.000 0.969 447 S CA -0.490 57.162 58.200 -0.914 0.000 0.927 447 S CB -0.247 62.449 63.200 -0.839 0.000 0.806 447 S HN 0.325 nan 8.310 nan 0.000 0.489 448 Y N -0.386 119.723 120.300 -0.318 0.000 3.790 448 Y HA -0.198 4.352 4.550 0.000 0.000 0.226 448 Y C -0.047 175.798 175.900 -0.091 0.000 1.257 448 Y CA 0.244 58.139 58.100 -0.340 0.000 1.765 448 Y CB -2.762 35.320 38.460 -0.629 0.000 1.552 448 Y HN 0.611 nan 8.280 nan 0.000 0.650 449 F N 0.562 120.472 119.950 -0.068 0.000 2.404 449 F HA 0.716 5.243 4.527 0.000 0.000 0.339 449 F C -0.320 175.500 175.800 0.033 0.000 1.105 449 F CA -1.475 56.536 58.000 0.017 0.000 1.087 449 F CB 0.954 39.953 39.000 -0.002 0.000 1.143 449 F HN -0.243 nan 8.300 nan 0.000 0.491 450 V N 5.985 125.334 119.914 -0.941 0.000 2.577 450 V HA 0.241 4.361 4.120 0.000 0.000 0.303 450 V C -0.320 175.226 176.094 -0.913 0.000 1.042 450 V CA -1.246 60.651 62.300 -0.671 0.000 0.872 450 V CB 1.478 33.221 31.823 -0.134 0.000 0.998 450 V HN 0.821 nan 8.190 nan 0.000 0.423 451 N N 5.252 123.549 118.700 -0.672 0.000 2.492 451 N HA 0.133 4.873 4.740 0.000 0.000 0.262 451 N C -1.736 173.629 175.510 -0.242 0.000 1.202 451 N CA -1.153 51.703 53.050 -0.323 0.000 0.926 451 N CB 2.055 40.488 38.487 -0.090 0.000 1.078 451 N HN 0.290 nan 8.380 nan 0.000 0.454 452 P HA -0.126 nan 4.420 nan 0.000 0.218 452 P C 0.476 177.360 177.300 -0.694 0.000 1.146 452 P CA 1.176 63.850 63.100 -0.709 0.000 0.813 452 P CB 0.311 31.812 31.700 -0.330 0.000 0.778 453 E N -1.152 118.842 120.200 -0.344 0.000 2.427 453 E HA -0.037 4.313 4.350 0.000 0.000 0.196 453 E C 0.647 177.120 176.600 -0.211 0.000 1.028 453 E CA 0.705 56.961 56.400 -0.240 0.000 0.864 453 E CB -0.771 28.851 29.700 -0.130 0.000 0.813 453 E HN 0.505 nan 8.360 nan 0.000 0.514 454 N N -0.113 118.456 118.700 -0.218 0.000 2.238 454 N HA 0.119 4.860 4.740 0.000 0.000 0.222 454 N C -0.651 174.867 175.510 0.013 0.000 1.133 454 N CA -0.254 52.740 53.050 -0.093 0.000 0.854 454 N CB 0.367 38.821 38.487 -0.054 0.000 1.041 454 N HN 0.003 nan 8.380 nan 0.000 0.510 455 F N -0.012 119.896 119.950 -0.070 0.000 2.654 455 F HA 0.561 5.088 4.527 0.000 0.000 0.308 455 F C -1.575 174.236 175.800 0.018 0.000 1.108 455 F CA -1.417 56.557 58.000 -0.044 0.000 0.957 455 F CB 1.106 40.070 39.000 -0.060 0.000 1.309 455 F HN -0.117 nan 8.300 nan 0.000 0.446 456 E N 0.629 121.051 120.200 0.370 0.000 2.383 456 E HA 0.306 4.656 4.350 0.000 0.000 0.275 456 E C -1.954 174.855 176.600 0.348 0.000 0.918 456 E CA -1.100 55.474 56.400 0.289 0.000 0.764 456 E CB 2.386 32.145 29.700 0.099 0.000 1.252 456 E HN 0.557 nan 8.360 nan 0.000 0.449 457 D N 1.886 122.451 120.400 0.274 0.000 2.382 457 D HA 0.059 4.700 4.640 0.000 0.000 0.259 457 D C 0.289 176.556 176.300 -0.054 0.000 1.224 457 D CA -0.188 53.790 54.000 -0.037 0.000 0.894 457 D CB 1.425 42.207 40.800 -0.031 0.000 1.127 457 D HN 0.426 nan 8.370 nan 0.000 0.487 458 V N 1.259 121.116 119.914 -0.095 0.000 2.991 458 V HA 0.175 4.295 4.120 0.000 0.000 0.355 458 V C 1.417 177.483 176.094 -0.046 0.000 1.384 458 V CA -0.364 61.931 62.300 -0.007 0.000 1.171 458 V CB -0.032 31.855 31.823 0.108 0.000 1.190 458 V HN 0.395 nan 8.190 nan 0.000 0.540 459 T N 2.350 116.821 114.554 -0.139 0.000 2.803 459 T HA -0.196 4.154 4.350 0.000 0.000 0.269 459 T C 1.916 176.565 174.700 -0.086 0.000 1.052 459 T CA 2.400 64.415 62.100 -0.142 0.000 1.136 459 T CB -0.478 68.282 68.868 -0.178 0.000 0.864 459 T HN 0.889 nan 8.240 nan 0.000 0.467 460 N N 1.584 120.249 118.700 -0.057 0.000 2.309 460 N HA -0.113 4.628 4.740 0.000 0.000 0.182 460 N C 1.820 177.316 175.510 -0.023 0.000 1.018 460 N CA 1.606 54.635 53.050 -0.035 0.000 0.876 460 N CB -0.326 38.148 38.487 -0.020 0.000 0.972 460 N HN 0.539 nan 8.380 nan 0.000 0.434 461 S N 0.144 115.839 115.700 -0.008 0.000 2.528 461 S HA 0.089 4.559 4.470 0.000 0.000 0.219 461 S C 1.081 175.675 174.600 -0.011 0.000 0.985 461 S CA -0.034 58.173 58.200 0.012 0.000 0.914 461 S CB -0.561 62.674 63.200 0.058 0.000 0.776 461 S HN 0.301 nan 8.310 nan 0.000 0.526 462 V N -0.092 119.785 119.914 -0.063 0.000 2.834 462 V HA 0.670 4.790 4.120 0.000 0.000 0.313 462 V C -0.611 175.401 176.094 -0.135 0.000 1.060 462 V CA -1.180 61.034 62.300 -0.143 0.000 0.989 462 V CB 1.213 32.855 31.823 -0.301 0.000 1.041 462 V HN 0.195 nan 8.190 nan 0.000 0.459 463 N N 2.081 120.691 118.700 -0.151 0.000 2.469 463 N HA 0.526 5.266 4.740 0.000 0.000 0.253 463 N C -0.989 174.433 175.510 -0.146 0.000 0.970 463 N CA -0.471 52.512 53.050 -0.112 0.000 0.940 463 N CB 0.673 39.115 38.487 -0.076 0.000 1.128 463 N HN 0.802 nan 8.380 nan 0.000 0.503 464 I N 2.614 123.107 120.570 -0.128 0.000 2.336 464 I HA 0.370 4.540 4.170 0.000 0.000 0.292 464 I C 0.318 176.362 176.117 -0.121 0.000 0.991 464 I CA -0.421 60.779 61.300 -0.167 0.000 1.227 464 I CB 1.395 39.299 38.000 -0.161 0.000 1.366 464 I HN 0.542 nan 8.210 nan 0.000 0.466 465 T N 1.619 116.045 114.554 -0.212 0.000 2.812 465 T HA 0.620 4.970 4.350 0.000 0.000 0.294 465 T C -0.755 173.754 174.700 -0.319 0.000 1.159 465 T CA -0.629 61.417 62.100 -0.089 0.000 1.008 465 T CB 1.720 70.578 68.868 -0.017 0.000 1.289 465 T HN 0.164 nan 8.240 nan 0.000 0.514 466 F N 1.650 121.623 119.950 0.038 0.000 2.622 466 F HA 0.391 4.918 4.527 0.000 0.000 0.338 466 F C -1.547 174.266 175.800 0.023 0.000 1.334 466 F CA -2.117 55.914 58.000 0.050 0.000 1.179 466 F CB 1.419 40.452 39.000 0.055 0.000 1.471 466 F HN 0.429 nan 8.300 nan 0.000 0.576 467 P HA -0.073 nan 4.420 nan 0.000 0.225 467 P C -0.385 176.948 177.300 0.055 0.000 1.148 467 P CA 1.093 64.227 63.100 0.057 0.000 0.779 467 P CB 0.684 32.387 31.700 0.006 0.000 0.780 468 N N -0.873 117.869 118.700 0.071 0.000 2.525 468 N HA 0.320 5.060 4.740 0.000 0.000 0.270 468 N C -3.014 172.543 175.510 0.078 0.000 1.321 468 N CA -1.819 51.265 53.050 0.056 0.000 0.797 468 N CB 1.442 39.948 38.487 0.032 0.000 1.529 468 N HN -0.212 nan 8.380 nan 0.000 0.491 469 P HA 0.064 nan 4.420 nan 0.000 0.262 469 P C -0.391 176.953 177.300 0.074 0.000 1.182 469 P CA 0.351 63.486 63.100 0.058 0.000 0.761 469 P CB 0.114 31.836 31.700 0.036 0.000 0.795 470 N N 0.880 119.639 118.700 0.099 0.000 2.707 470 N HA -0.241 4.500 4.740 0.000 0.000 0.253 470 N C -0.318 175.269 175.510 0.129 0.000 0.998 470 N CA 1.136 54.260 53.050 0.123 0.000 0.751 470 N CB -0.812 37.723 38.487 0.081 0.000 0.920 470 N HN 0.650 nan 8.380 nan 0.000 0.539 471 Q N 0.541 120.442 119.800 0.169 0.000 2.284 471 Q HA 0.352 4.692 4.340 0.000 0.000 0.269 471 Q C -1.342 174.714 176.000 0.093 0.000 1.026 471 Q CA -0.891 54.952 55.803 0.065 0.000 0.831 471 Q CB 1.417 30.155 28.738 0.000 0.000 1.322 471 Q HN 0.257 nan 8.270 nan 0.000 0.419 472 Y N 1.022 121.286 120.300 -0.059 0.000 2.487 472 Y HA 0.736 5.287 4.550 0.000 0.000 0.337 472 Y C -1.355 174.368 175.900 -0.295 0.000 1.076 472 Y CA -1.097 56.738 58.100 -0.443 0.000 1.115 472 Y CB 1.411 39.554 38.460 -0.527 0.000 1.235 472 Y HN 0.506 nan 8.280 nan 0.000 0.468 473 K N 2.567 122.886 120.400 -0.135 0.000 2.471 473 K HA 0.678 4.998 4.320 0.000 0.000 0.252 473 K C -2.317 174.233 176.600 -0.083 0.000 0.938 473 K CA -0.810 55.426 56.287 -0.085 0.000 0.796 473 K CB 2.011 34.441 32.500 -0.117 0.000 1.161 473 K HN 0.743 nan 8.250 nan 0.000 0.425 474 V N 3.879 123.752 119.914 -0.068 0.000 2.350 474 V HA 0.256 4.376 4.120 0.000 0.000 0.285 474 V C -0.506 175.369 176.094 -0.365 0.000 1.014 474 V CA -0.728 61.409 62.300 -0.272 0.000 0.831 474 V CB 1.243 32.836 31.823 -0.383 0.000 1.000 474 V HN 0.797 nan 8.190 nan 0.000 0.433 475 E N 2.995 123.018 120.200 -0.295 0.000 2.115 475 E HA 0.364 4.714 4.350 0.000 0.000 0.282 475 E C -0.052 176.392 176.600 -0.261 0.000 0.987 475 E CA -0.424 55.880 56.400 -0.161 0.000 0.797 475 E CB 0.863 30.525 29.700 -0.063 0.000 1.086 475 E HN 0.575 nan 8.360 nan 0.000 0.397 476 F N 2.700 122.613 119.950 -0.063 0.000 2.259 476 F HA -0.012 4.516 4.527 0.000 0.000 0.298 476 F C 0.857 176.624 175.800 -0.056 0.000 1.088 476 F CA 0.515 58.448 58.000 -0.113 0.000 1.358 476 F CB -0.414 38.433 39.000 -0.256 0.000 1.040 476 F HN 0.560 nan 8.300 nan 0.000 0.505 477 N N 0.473 119.252 118.700 0.133 0.000 2.689 477 N HA -0.180 4.560 4.740 0.000 0.000 0.263 477 N C -0.172 175.393 175.510 0.091 0.000 0.987 477 N CA 0.435 53.537 53.050 0.087 0.000 0.782 477 N CB -1.143 37.368 38.487 0.041 0.000 0.903 477 N HN 0.357 nan 8.380 nan 0.000 0.547 478 T N -3.145 111.474 114.554 0.109 0.000 2.828 478 T HA 0.265 4.615 4.350 0.000 0.000 0.290 478 T C -1.147 173.600 174.700 0.077 0.000 1.019 478 T CA -1.553 60.611 62.100 0.107 0.000 1.031 478 T CB 1.284 70.224 68.868 0.119 0.000 1.001 478 T HN -0.173 nan 8.240 nan 0.000 0.531 479 P HA -0.065 nan 4.420 nan 0.000 0.216 479 P C 0.727 178.053 177.300 0.044 0.000 1.150 479 P CA 1.046 64.177 63.100 0.051 0.000 0.843 479 P CB 0.024 31.753 31.700 0.048 0.000 0.787 480 D N -1.980 118.450 120.400 0.050 0.000 2.339 480 D HA -0.026 4.614 4.640 0.000 0.000 0.217 480 D C 0.191 176.518 176.300 0.045 0.000 1.050 480 D CA 0.308 54.333 54.000 0.042 0.000 0.856 480 D CB -0.485 40.340 40.800 0.042 0.000 0.922 480 D HN 0.069 nan 8.370 nan 0.000 0.518 481 D N 0.772 121.206 120.400 0.057 0.000 2.945 481 D HA -0.182 4.458 4.640 0.000 0.000 0.225 481 D C -0.066 176.279 176.300 0.076 0.000 1.158 481 D CA 0.882 54.923 54.000 0.068 0.000 0.805 481 D CB -0.715 40.118 40.800 0.054 0.000 1.098 481 D HN 0.438 nan 8.370 nan 0.000 0.426 482 Q N 0.200 120.039 119.800 0.065 0.000 2.391 482 Q HA 0.561 4.901 4.340 0.000 0.000 0.279 482 Q C -1.114 174.915 176.000 0.048 0.000 1.028 482 Q CA -0.965 54.871 55.803 0.056 0.000 0.836 482 Q CB 2.007 30.776 28.738 0.052 0.000 1.414 482 Q HN 0.306 nan 8.270 nan 0.000 0.397 483 I N -0.043 120.540 120.570 0.021 0.000 2.646 483 I HA 0.677 4.847 4.170 0.000 0.000 0.299 483 I C -0.005 176.143 176.117 0.051 0.000 1.036 483 I CA -0.615 60.716 61.300 0.052 0.000 1.074 483 I CB 2.434 40.406 38.000 -0.048 0.000 1.258 483 I HN 0.803 nan 8.210 nan 0.000 0.430 484 T N -0.628 113.972 114.554 0.076 0.000 3.087 484 T HA 0.247 4.597 4.350 0.000 0.000 0.283 484 T C 0.497 175.217 174.700 0.034 0.000 0.956 484 T CA 0.407 62.533 62.100 0.042 0.000 0.894 484 T CB -0.337 68.552 68.868 0.035 0.000 1.160 484 T HN 0.912 nan 8.240 nan 0.000 0.532 485 T N -0.786 113.803 114.554 0.059 0.000 2.864 485 T HA 0.757 5.108 4.350 0.000 0.000 0.289 485 T C -3.413 171.314 174.700 0.045 0.000 1.082 485 T CA -2.214 59.895 62.100 0.014 0.000 1.009 485 T CB 1.836 70.678 68.868 -0.043 0.000 1.234 485 T HN -0.188 nan 8.240 nan 0.000 0.526 486 P HA 0.499 nan 4.420 nan 0.000 0.276 486 P C -1.448 175.865 177.300 0.021 0.000 1.252 486 P CA -0.388 62.740 63.100 0.047 0.000 0.802 486 P CB 0.203 31.916 31.700 0.023 0.000 1.035 487 Y N -0.247 120.047 120.300 -0.011 0.000 2.492 487 Y HA 0.499 5.049 4.550 0.000 0.000 0.346 487 Y C -0.040 175.879 175.900 0.031 0.000 0.997 487 Y CA -0.549 57.572 58.100 0.035 0.000 1.025 487 Y CB 1.551 40.036 38.460 0.041 0.000 1.263 487 Y HN 0.121 nan 8.280 nan 0.000 0.454 488 I N 3.859 124.514 120.570 0.142 0.000 2.362 488 I HA 0.412 4.582 4.170 0.000 0.000 0.289 488 I C -1.026 175.128 176.117 0.061 0.000 0.994 488 I CA -0.935 60.335 61.300 -0.051 0.000 1.158 488 I CB 1.221 39.085 38.000 -0.225 0.000 1.315 488 I HN 0.202 nan 8.210 nan 0.000 0.451 489 V N 7.466 127.356 119.914 -0.040 0.000 2.347 489 V HA 0.308 4.428 4.120 0.000 0.000 0.280 489 V C 0.055 176.099 176.094 -0.082 0.000 1.021 489 V CA -0.675 61.620 62.300 -0.009 0.000 0.847 489 V CB 1.708 33.543 31.823 0.019 0.000 0.990 489 V HN 0.380 nan 8.190 nan 0.000 0.444 490 V N 6.126 126.025 119.914 -0.025 0.000 2.370 490 V HA 0.413 4.533 4.120 0.000 0.000 0.279 490 V C -0.046 176.000 176.094 -0.081 0.000 1.029 490 V CA -0.459 61.814 62.300 -0.045 0.000 0.870 490 V CB 1.734 33.578 31.823 0.035 0.000 0.984 490 V HN 0.613 nan 8.190 nan 0.000 0.451 491 V N 5.290 125.149 119.914 -0.091 0.000 2.384 491 V HA 0.452 4.572 4.120 0.000 0.000 0.287 491 V C -0.053 175.955 176.094 -0.143 0.000 1.020 491 V CA -0.698 61.530 62.300 -0.121 0.000 0.850 491 V CB 1.728 33.502 31.823 -0.081 0.000 0.987 491 V HN 0.825 nan 8.190 nan 0.000 0.436 492 N N 3.953 122.545 118.700 -0.180 0.000 2.558 492 N HA 0.529 5.269 4.740 0.000 0.000 0.242 492 N C 0.118 175.421 175.510 -0.345 0.000 0.979 492 N CA 0.044 52.939 53.050 -0.257 0.000 0.931 492 N CB 2.382 40.780 38.487 -0.149 0.000 1.122 492 N HN 0.846 nan 8.380 nan 0.000 0.508 493 G N 0.582 108.931 108.800 -0.752 0.000 3.075 493 G HA2 0.541 4.501 3.960 0.000 0.000 0.253 493 G HA3 0.541 4.501 3.960 0.000 0.000 0.253 493 G C -1.002 173.535 174.900 -0.606 0.000 1.353 493 G CA -0.125 44.607 45.100 -0.615 0.000 1.051 493 G HN 0.507 nan 8.290 nan 0.000 0.553 494 H N -1.825 117.163 119.070 -0.135 0.000 2.894 494 H HA 0.629 5.185 4.556 0.000 0.000 0.368 494 H C -0.539 174.895 175.328 0.177 0.000 1.181 494 H CA -0.628 55.447 56.048 0.046 0.000 1.146 494 H CB 2.080 31.849 29.762 0.012 0.000 1.839 494 H HN 0.209 nan 8.280 nan 0.000 0.557 495 I N 0.860 121.540 120.570 0.183 0.000 2.693 495 I HA 0.119 4.289 4.170 0.000 0.000 0.303 495 I C -0.142 175.960 176.117 -0.025 0.000 1.025 495 I CA -0.781 60.490 61.300 -0.047 0.000 1.086 495 I CB 1.778 39.464 38.000 -0.523 0.000 1.268 495 I HN 0.645 nan 8.210 nan 0.000 0.440 496 D N 7.025 127.386 120.400 -0.065 0.000 2.393 496 D HA 0.211 4.851 4.640 0.000 0.000 0.232 496 D C -1.528 174.751 176.300 -0.035 0.000 1.192 496 D CA -2.058 51.926 54.000 -0.027 0.000 0.882 496 D CB 1.308 42.094 40.800 -0.024 0.000 1.038 496 D HN 0.195 nan 8.370 nan 0.000 0.499 497 P HA -0.119 nan 4.420 nan 0.000 0.223 497 P C 0.388 177.711 177.300 0.039 0.000 1.144 497 P CA 0.684 63.811 63.100 0.045 0.000 0.783 497 P CB 0.468 32.213 31.700 0.076 0.000 0.771 498 N N -0.557 118.155 118.700 0.021 0.000 2.280 498 N HA 0.015 4.755 4.740 0.000 0.000 0.192 498 N C 0.574 176.091 175.510 0.011 0.000 1.109 498 N CA 0.207 53.269 53.050 0.019 0.000 0.855 498 N CB 0.230 38.726 38.487 0.015 0.000 0.974 498 N HN 0.107 nan 8.380 nan 0.000 0.482 499 S N 0.540 116.240 115.700 -0.000 0.000 2.562 499 S HA 0.228 4.699 4.470 0.000 0.000 0.275 499 S C 0.920 175.522 174.600 0.003 0.000 1.281 499 S CA -0.394 57.800 58.200 -0.008 0.000 1.045 499 S CB 1.156 64.336 63.200 -0.033 0.000 0.962 499 S HN 0.060 nan 8.310 nan 0.000 0.503 500 K N 2.828 123.232 120.400 0.007 0.000 2.374 500 K HA 0.220 4.540 4.320 0.000 0.000 0.196 500 K C 1.014 177.623 176.600 0.015 0.000 1.023 500 K CA -0.040 56.257 56.287 0.017 0.000 1.103 500 K CB 0.279 32.788 32.500 0.015 0.000 0.848 500 K HN 0.626 nan 8.250 nan 0.000 0.528 501 G N 0.533 109.333 108.800 -0.000 0.000 2.547 501 G HA2 0.125 4.085 3.960 0.000 0.000 0.291 501 G HA3 0.125 4.085 3.960 0.000 0.000 0.291 501 G C -0.577 174.323 174.900 0.000 0.000 1.211 501 G CA -0.536 44.561 45.100 -0.005 0.000 0.950 501 G HN -0.060 nan 8.290 nan 0.000 0.504 502 D N -1.126 119.276 120.400 0.003 0.000 2.432 502 D HA 0.243 4.883 4.640 0.000 0.000 0.258 502 D C -0.017 176.267 176.300 -0.027 0.000 1.146 502 D CA -0.447 53.568 54.000 0.025 0.000 1.015 502 D CB 1.750 42.568 40.800 0.029 0.000 1.107 502 D HN 0.153 nan 8.370 nan 0.000 0.529 503 L N 1.092 122.310 121.223 -0.008 0.000 2.385 503 L HA 0.432 4.772 4.340 0.000 0.000 0.285 503 L C -0.761 176.059 176.870 -0.082 0.000 1.125 503 L CA -0.412 54.365 54.840 -0.105 0.000 0.890 503 L CB -0.733 41.282 42.059 -0.073 0.000 1.251 503 L HN 0.311 nan 8.230 nan 0.000 0.445 504 A N 6.725 129.494 122.820 -0.085 0.000 2.304 504 A HA 0.796 5.117 4.320 0.000 0.000 0.314 504 A C -1.027 176.524 177.584 -0.055 0.000 1.187 504 A CA -0.527 51.478 52.037 -0.054 0.000 0.810 504 A CB 0.607 19.584 19.000 -0.039 0.000 1.183 504 A HN 0.673 nan 8.150 nan 0.000 0.487 505 L N 1.505 122.709 121.223 -0.031 0.000 2.371 505 L HA 0.746 5.086 4.340 0.000 0.000 0.262 505 L C 0.018 176.906 176.870 0.030 0.000 1.006 505 L CA -0.791 54.048 54.840 -0.002 0.000 0.818 505 L CB 2.425 44.489 42.059 0.008 0.000 1.354 505 L HN 0.826 nan 8.230 nan 0.000 0.415 506 R N 0.873 121.390 120.500 0.029 0.000 2.502 506 R HA 0.583 4.923 4.340 0.000 0.000 0.300 506 R C -1.511 174.810 176.300 0.035 0.000 0.984 506 R CA -0.220 55.898 56.100 0.032 0.000 0.882 506 R CB 1.906 32.201 30.300 -0.009 0.000 1.180 506 R HN 0.720 nan 8.270 nan 0.000 0.444 507 S N 2.020 117.776 115.700 0.093 0.000 2.475 507 S HA 0.492 4.962 4.470 0.000 0.000 0.298 507 S C -0.870 173.766 174.600 0.060 0.000 1.119 507 S CA -0.519 57.729 58.200 0.081 0.000 1.085 507 S CB 1.989 65.283 63.200 0.156 0.000 1.028 507 S HN 0.586 nan 8.310 nan 0.000 0.489 508 T N 3.086 117.651 114.554 0.018 0.000 2.881 508 T HA 0.417 4.767 4.350 0.000 0.000 0.291 508 T C -0.983 173.699 174.700 -0.030 0.000 0.990 508 T CA -0.498 61.569 62.100 -0.055 0.000 0.976 508 T CB 1.092 69.881 68.868 -0.132 0.000 0.970 508 T HN 0.400 nan 8.240 nan 0.000 0.438 509 L N 4.330 125.499 121.223 -0.090 0.000 2.275 509 L HA 0.645 4.985 4.340 0.000 0.000 0.288 509 L C -1.568 175.155 176.870 -0.245 0.000 1.046 509 L CA -0.391 54.425 54.840 -0.039 0.000 0.805 509 L CB 0.147 42.198 42.059 -0.012 0.000 1.193 509 L HN 0.561 nan 8.230 nan 0.000 0.426 510 Y N 3.354 123.514 120.300 -0.233 0.000 2.487 510 Y HA 0.877 5.428 4.550 0.000 0.000 0.337 510 Y C 0.773 176.288 175.900 -0.641 0.000 1.076 510 Y CA -0.170 57.564 58.100 -0.610 0.000 1.115 510 Y CB 2.318 40.330 38.460 -0.746 0.000 1.235 510 Y HN 0.779 nan 8.280 nan 0.000 0.468 511 G N 0.416 108.718 108.800 -0.829 0.000 2.377 511 G HA2 0.334 4.294 3.960 0.000 0.000 0.297 511 G HA3 0.334 4.294 3.960 0.000 0.000 0.297 511 G C -2.347 172.416 174.900 -0.228 0.000 1.547 511 G CA -0.985 43.898 45.100 -0.361 0.000 0.833 511 G HN 0.400 nan 8.290 nan 0.000 0.583 512 Y N 0.867 121.288 120.300 0.201 0.000 2.432 512 Y HA 0.539 5.090 4.550 0.000 0.000 0.322 512 Y C 1.013 176.950 175.900 0.063 0.000 1.246 512 Y CA -0.322 57.894 58.100 0.193 0.000 1.268 512 Y CB 1.676 40.276 38.460 0.233 0.000 1.276 512 Y HN 0.796 nan 8.280 nan 0.000 0.499 513 N N -1.529 117.304 118.700 0.220 0.000 2.813 513 N HA 0.158 4.898 4.740 0.000 0.000 0.320 513 N C 0.558 176.130 175.510 0.103 0.000 1.315 513 N CA -0.210 52.901 53.050 0.103 0.000 0.871 513 N CB 0.249 38.751 38.487 0.025 0.000 1.241 513 N HN 0.532 nan 8.380 nan 0.000 0.602 514 S N -0.574 115.162 115.700 0.060 0.000 2.383 514 S HA -0.149 4.321 4.470 0.000 0.000 0.229 514 S C 0.775 175.391 174.600 0.028 0.000 1.030 514 S CA 0.845 59.068 58.200 0.038 0.000 1.002 514 S CB -0.715 62.502 63.200 0.029 0.000 0.829 514 S HN 0.633 nan 8.310 nan 0.000 0.467 515 N N 1.733 120.453 118.700 0.033 0.000 2.413 515 N HA 0.225 4.965 4.740 0.000 0.000 0.207 515 N C 0.586 176.124 175.510 0.046 0.000 1.206 515 N CA 0.276 53.342 53.050 0.026 0.000 0.832 515 N CB -0.410 38.088 38.487 0.019 0.000 1.037 515 N HN 0.568 nan 8.380 nan 0.000 0.467 516 I N 0.397 121.008 120.570 0.069 0.000 6.450 516 I HA -0.276 3.894 4.170 0.000 0.000 0.126 516 I C -1.075 175.235 176.117 0.321 0.000 1.777 516 I CA 0.397 61.769 61.300 0.120 0.000 2.236 516 I CB -0.417 37.538 38.000 -0.075 0.000 3.397 516 I HN 0.012 nan 8.210 nan 0.000 0.226 517 I N 1.832 122.560 120.570 0.263 0.000 2.315 517 I HA 0.085 4.255 4.170 0.000 0.000 0.291 517 I C 0.232 176.485 176.117 0.228 0.000 1.006 517 I CA -0.160 61.250 61.300 0.183 0.000 1.265 517 I CB 0.854 38.839 38.000 -0.026 0.000 1.387 517 I HN 0.328 nan 8.210 nan 0.000 0.475 518 W N 8.501 129.784 121.300 -0.028 0.000 2.437 518 W HA 0.304 4.964 4.660 0.000 0.000 0.312 518 W C -0.588 175.847 176.519 -0.139 0.000 1.242 518 W CA -0.386 56.790 57.345 -0.282 0.000 1.340 518 W CB 0.873 30.114 29.460 -0.365 0.000 1.327 518 W HN 0.607 nan 8.180 nan 0.000 0.476 519 R N 2.952 123.184 120.500 -0.448 0.000 2.939 519 R HA 0.585 4.925 4.340 0.000 0.000 0.254 519 R C -0.662 175.320 176.300 -0.531 0.000 1.123 519 R CA -0.753 55.132 56.100 -0.358 0.000 1.020 519 R CB 2.185 32.335 30.300 -0.250 0.000 1.206 519 R HN 0.449 nan 8.270 nan 0.000 0.491 520 S N 0.227 115.734 115.700 -0.323 0.000 2.536 520 S HA 0.665 5.136 4.470 0.000 0.000 0.271 520 S C -1.125 173.346 174.600 -0.215 0.000 1.134 520 S CA -0.891 56.992 58.200 -0.529 0.000 0.897 520 S CB 2.041 64.648 63.200 -0.988 0.000 1.094 520 S HN 0.458 nan 8.310 nan 0.000 0.473 521 M N 2.065 121.539 119.600 -0.209 0.000 2.386 521 M HA 0.744 5.224 4.480 0.000 0.000 0.293 521 M C -1.299 174.949 176.300 -0.086 0.000 1.120 521 M CA -0.061 55.193 55.300 -0.078 0.000 0.909 521 M CB 2.031 34.688 32.600 0.095 0.000 1.661 521 M HN 0.801 nan 8.290 nan 0.000 0.452 522 S N 2.578 118.240 115.700 -0.063 0.000 2.677 522 S HA 0.794 5.264 4.470 0.000 0.000 0.304 522 S C -2.048 172.623 174.600 0.118 0.000 1.108 522 S CA -0.631 57.570 58.200 0.001 0.000 0.944 522 S CB 1.810 64.969 63.200 -0.069 0.000 1.127 522 S HN 0.752 nan 8.310 nan 0.000 0.511 523 W N 1.764 123.050 121.300 -0.023 0.000 3.211 523 W HA 0.367 5.027 4.660 0.001 0.000 0.335 523 W C -2.139 174.380 176.519 -0.001 0.000 1.113 523 W CA -0.489 56.859 57.345 0.005 0.000 1.235 523 W CB 1.588 31.073 29.460 0.042 0.000 1.365 523 W HN 0.548 nan 8.180 nan 0.000 0.476 524 D N 3.490 123.716 120.400 -0.289 0.000 2.168 524 D HA 0.305 4.945 4.640 0.000 0.000 0.246 524 D C -0.818 175.504 176.300 0.036 0.000 1.050 524 D CA -0.066 53.878 54.000 -0.092 0.000 0.857 524 D CB 1.435 42.134 40.800 -0.168 0.000 1.169 524 D HN 0.263 nan 8.370 nan 0.000 0.453 525 N N 1.034 119.811 118.700 0.129 0.000 2.346 525 N HA 0.394 5.134 4.740 0.000 0.000 0.289 525 N C -1.148 174.395 175.510 0.055 0.000 1.027 525 N CA -0.657 52.485 53.050 0.154 0.000 0.864 525 N CB 2.437 41.044 38.487 0.200 0.000 1.370 525 N HN 0.292 nan 8.380 nan 0.000 0.481 526 E N 1.797 122.021 120.200 0.039 0.000 2.304 526 E HA 0.540 4.890 4.350 0.000 0.000 0.277 526 E C -1.726 174.887 176.600 0.022 0.000 0.898 526 E CA -0.835 55.571 56.400 0.010 0.000 0.764 526 E CB 1.520 31.211 29.700 -0.015 0.000 1.216 526 E HN 0.327 nan 8.360 nan 0.000 0.419 527 V N 0.494 120.432 119.914 0.040 0.000 2.971 527 V HA 0.922 5.042 4.120 0.000 0.000 0.309 527 V C -0.435 175.714 176.094 0.091 0.000 1.130 527 V CA -0.711 61.626 62.300 0.062 0.000 0.964 527 V CB 1.417 33.299 31.823 0.099 0.000 1.029 527 V HN 0.812 nan 8.190 nan 0.000 0.427 528 A N 2.929 125.792 122.820 0.072 0.000 2.409 528 A HA 0.661 4.982 4.320 0.000 0.000 0.262 528 A C -0.313 177.365 177.584 0.157 0.000 1.113 528 A CA -0.156 51.938 52.037 0.095 0.000 0.790 528 A CB -0.092 18.936 19.000 0.047 0.000 1.046 528 A HN 1.126 nan 8.150 nan 0.000 0.496 529 F N 2.547 122.508 119.950 0.019 0.000 2.954 529 F HA 0.134 4.661 4.527 0.000 0.000 0.300 529 F C 1.278 177.102 175.800 0.040 0.000 1.206 529 F CA -0.058 57.965 58.000 0.038 0.000 1.345 529 F CB -0.388 38.634 39.000 0.037 0.000 1.206 529 F HN 0.847 nan 8.300 nan 0.000 0.537 530 N N -1.004 117.715 118.700 0.032 0.000 2.454 530 N HA -0.031 4.709 4.740 0.000 0.000 0.177 530 N C 1.334 176.821 175.510 -0.038 0.000 1.049 530 N CA 0.689 53.747 53.050 0.013 0.000 0.887 530 N CB -0.186 38.314 38.487 0.022 0.000 1.095 530 N HN 0.324 nan 8.380 nan 0.000 0.446 531 N N -0.836 117.822 118.700 -0.068 0.000 2.885 531 N HA -0.252 4.488 4.740 0.000 0.000 0.215 531 N C 1.239 176.737 175.510 -0.020 0.000 0.893 531 N CA 0.932 53.952 53.050 -0.049 0.000 1.147 531 N CB -1.769 36.683 38.487 -0.058 0.000 0.967 531 N HN 0.441 nan 8.380 nan 0.000 0.601 532 G N 0.136 108.925 108.800 -0.018 0.000 2.545 532 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 532 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 532 G C 0.345 175.227 174.900 -0.031 0.000 1.218 532 G CA 1.362 46.454 45.100 -0.015 0.000 0.787 532 G HN 0.418 nan 8.290 nan 0.000 0.571 533 S N 0.602 116.278 115.700 -0.040 0.000 2.513 533 S HA 0.462 4.932 4.470 0.000 0.000 0.276 533 S C 1.552 176.088 174.600 -0.108 0.000 1.254 533 S CA -0.092 58.071 58.200 -0.061 0.000 1.053 533 S CB 1.492 64.665 63.200 -0.045 0.000 0.958 533 S HN 0.483 nan 8.310 nan 0.000 0.491 534 G N 2.457 111.157 108.800 -0.166 0.000 2.628 534 G HA2 -0.086 3.875 3.960 0.000 0.000 0.217 534 G HA3 -0.086 3.875 3.960 0.000 0.000 0.217 534 G C 0.661 175.405 174.900 -0.260 0.000 1.240 534 G CA 1.327 46.230 45.100 -0.329 0.000 0.792 534 G HN 0.734 nan 8.290 nan 0.000 0.593 535 S N -3.617 112.001 115.700 -0.138 0.000 2.761 535 S HA 0.531 5.001 4.470 0.000 0.000 0.290 535 S C -0.237 174.358 174.600 -0.008 0.000 1.222 535 S CA 0.700 58.869 58.200 -0.051 0.000 0.954 535 S CB 0.716 63.915 63.200 -0.002 0.000 1.281 535 S HN 2.226 nan 8.310 nan 0.000 0.527 536 G N 1.022 109.813 108.800 -0.015 0.000 2.733 536 G HA2 0.215 4.176 3.960 0.000 0.000 0.686 536 G HA3 0.215 4.176 3.960 0.000 0.000 0.686 536 G C -0.233 174.578 174.900 -0.148 0.000 1.373 536 G CA 0.608 45.631 45.100 -0.129 0.000 0.838 536 G HN 1.383 nan 8.290 nan 0.000 0.588 537 D N -2.122 118.158 120.400 -0.200 0.000 2.911 537 D HA -0.160 4.480 4.640 0.000 0.000 0.199 537 D C 1.425 177.650 176.300 -0.125 0.000 1.041 537 D CA 3.081 57.003 54.000 -0.130 0.000 1.013 537 D CB -1.422 39.334 40.800 -0.073 0.000 1.093 537 D HN 1.538 nan 8.370 nan 0.000 0.431 538 G N -0.186 108.521 108.800 -0.156 0.000 2.494 538 G HA2 0.636 4.597 3.960 0.000 0.000 0.270 538 G HA3 0.636 4.597 3.960 0.000 0.000 0.270 538 G C 0.128 174.959 174.900 -0.114 0.000 1.423 538 G CA -0.485 44.554 45.100 -0.103 0.000 1.055 538 G HN 0.206 nan 8.290 nan 0.000 0.536 539 I N -0.569 119.962 120.570 -0.065 0.000 2.509 539 I HA 0.375 4.545 4.170 0.000 0.000 0.293 539 I C -1.406 174.714 176.117 0.004 0.000 1.020 539 I CA -0.477 60.785 61.300 -0.063 0.000 1.088 539 I CB 2.478 40.437 38.000 -0.069 0.000 1.267 539 I HN 0.369 nan 8.210 nan 0.000 0.430 540 D N 6.141 126.546 120.400 0.008 0.000 2.584 540 D HA 0.245 4.886 4.640 0.000 0.000 0.238 540 D C -1.291 175.023 176.300 0.024 0.000 1.302 540 D CA -0.434 53.691 54.000 0.209 0.000 0.884 540 D CB 0.598 41.592 40.800 0.322 0.000 1.456 540 D HN 0.464 nan 8.370 nan 0.000 0.528 541 K N 1.535 121.559 120.400 -0.627 0.000 2.578 541 K HA 0.610 4.930 4.320 0.000 0.000 0.287 541 K C -3.452 172.031 176.600 -1.861 0.000 1.010 541 K CA -1.441 54.157 56.287 -1.149 0.000 0.889 541 K CB 1.111 33.313 32.500 -0.496 0.000 1.514 541 K HN 0.052 nan 8.250 nan 0.000 0.424 542 P HA 0.386 nan 4.420 nan 0.000 0.277 542 P C -0.710 176.349 177.300 -0.403 0.000 1.240 542 P CA -0.510 62.165 63.100 -0.708 0.000 0.798 542 P CB 1.230 32.783 31.700 -0.245 0.000 0.979 543 V N 2.221 121.981 119.914 -0.256 0.000 2.777 543 V HA 0.137 4.257 4.120 0.000 0.000 0.306 543 V C -0.043 175.928 176.094 -0.206 0.000 1.112 543 V CA -0.797 61.374 62.300 -0.216 0.000 0.917 543 V CB 2.420 34.124 31.823 -0.198 0.000 1.018 543 V HN 0.239 nan 8.190 nan 0.000 0.426 544 V N 7.645 127.406 119.914 -0.254 0.000 2.385 544 V HA 0.359 4.479 4.120 0.000 0.000 0.269 544 V C -1.765 174.172 176.094 -0.261 0.000 1.043 544 V CA -1.178 60.902 62.300 -0.366 0.000 0.906 544 V CB 1.536 33.035 31.823 -0.541 0.000 0.995 544 V HN 0.727 nan 8.190 nan 0.000 0.467 545 P HA 0.285 nan 4.420 nan 0.000 0.278 545 P C -0.441 176.785 177.300 -0.124 0.000 1.266 545 P CA -0.750 62.258 63.100 -0.154 0.000 0.807 545 P CB 1.058 32.667 31.700 -0.152 0.000 1.094 546 E N 0.726 120.884 120.200 -0.070 0.000 2.415 546 E HA 0.014 4.364 4.350 0.000 0.000 0.263 546 E C 0.376 176.968 176.600 -0.015 0.000 0.995 546 E CA -0.132 56.250 56.400 -0.030 0.000 0.915 546 E CB 0.167 29.863 29.700 -0.005 0.000 0.951 546 E HN 0.303 nan 8.360 nan 0.000 0.449 547 Q N 2.595 122.403 119.800 0.014 0.000 2.392 547 Q HA 0.119 4.459 4.340 0.000 0.000 0.262 547 Q C -2.096 173.955 176.000 0.086 0.000 1.003 547 Q CA -1.617 54.209 55.803 0.039 0.000 0.888 547 Q CB -0.402 28.385 28.738 0.081 0.000 1.260 547 Q HN 0.310 nan 8.270 nan 0.000 0.435 548 P HA -0.129 nan 4.420 nan 0.000 0.263 548 P C 0.188 177.613 177.300 0.208 0.000 1.168 548 P CA 0.470 63.732 63.100 0.269 0.000 0.759 548 P CB 0.461 32.463 31.700 0.503 0.000 0.782 549 D N 1.877 122.378 120.400 0.168 0.000 2.162 549 D HA -0.089 4.551 4.640 0.000 0.000 0.203 549 D C 0.104 176.465 176.300 0.102 0.000 0.967 549 D CA 1.309 55.376 54.000 0.111 0.000 0.840 549 D CB 0.310 41.157 40.800 0.079 0.000 0.972 549 D HN 0.252 nan 8.370 nan 0.000 0.482 550 E N 0.499 120.762 120.200 0.106 0.000 2.234 550 E HA 0.295 4.645 4.350 0.000 0.000 0.266 550 E C -2.414 174.175 176.600 -0.018 0.000 0.877 550 E CA -2.489 53.935 56.400 0.039 0.000 0.758 550 E CB 1.856 31.551 29.700 -0.009 0.000 1.170 550 E HN 0.146 nan 8.360 nan 0.000 0.415 551 P HA 0.004 nan 4.420 nan 0.000 0.263 551 P C 0.708 177.558 177.300 -0.749 0.000 1.195 551 P CA 0.707 63.628 63.100 -0.299 0.000 0.762 551 P CB 0.547 32.234 31.700 -0.021 0.000 0.799 552 G N 2.046 109.606 108.800 -2.067 0.000 2.179 552 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 552 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 552 G C -0.037 174.284 174.900 -0.965 0.000 0.977 552 G CA -0.138 43.871 45.100 -1.817 0.000 0.641 552 G HN 0.600 nan 8.290 nan 0.000 0.533 553 E N 0.329 120.207 120.200 -0.536 0.000 2.191 553 E HA 0.595 4.946 4.350 0.000 0.000 0.274 553 E C 0.511 177.137 176.600 0.043 0.000 0.948 553 E CA -0.676 55.637 56.400 -0.144 0.000 0.802 553 E CB 1.951 31.600 29.700 -0.085 0.000 1.137 553 E HN 0.624 nan 8.360 nan 0.000 0.397 554 I N -1.664 118.811 120.570 -0.158 0.000 2.797 554 I HA 0.339 4.509 4.170 0.000 0.000 0.310 554 I C 0.185 176.264 176.117 -0.064 0.000 0.990 554 I CA -0.585 60.458 61.300 -0.429 0.000 1.228 554 I CB 0.746 38.385 38.000 -0.601 0.000 1.406 554 I HN 0.057 nan 8.210 nan 0.000 0.534 555 E N 3.521 123.783 120.200 0.103 0.000 2.216 555 E HA 0.293 4.643 4.350 0.000 0.000 0.279 555 E C -1.978 174.666 176.600 0.072 0.000 0.997 555 E CA -1.919 54.556 56.400 0.126 0.000 0.817 555 E CB 1.325 31.135 29.700 0.185 0.000 1.096 555 E HN 0.453 nan 8.360 nan 0.000 0.393 556 P HA -0.013 nan 4.420 nan 0.000 0.217 556 P C 0.049 177.365 177.300 0.027 0.000 1.150 556 P CA 1.198 64.313 63.100 0.025 0.000 0.832 556 P CB 0.380 32.092 31.700 0.021 0.000 0.787 557 I N -1.144 119.446 120.570 0.034 0.000 2.540 557 I HA 0.229 4.399 4.170 0.000 0.000 0.280 557 I C -2.665 173.469 176.117 0.028 0.000 1.083 557 I CA -2.309 59.005 61.300 0.024 0.000 1.080 557 I CB 2.495 40.503 38.000 0.014 0.000 1.205 557 I HN -0.309 nan 8.210 nan 0.000 0.459 558 P HA 0.207 nan 4.420 nan 0.000 0.268 558 P C -0.372 176.918 177.300 -0.017 0.000 1.485 558 P CA 0.151 63.259 63.100 0.013 0.000 1.102 558 P CB 0.271 31.972 31.700 0.002 0.000 1.501 559 E N 2.167 122.358 120.200 -0.015 0.000 2.561 559 E HA 0.339 4.689 4.350 0.000 0.000 0.254 559 E C -0.187 176.386 176.600 -0.045 0.000 1.213 559 E CA -0.919 55.465 56.400 -0.027 0.000 0.995 559 E CB 0.714 30.405 29.700 -0.017 0.000 1.233 559 E HN 0.255 nan 8.360 nan 0.000 0.556 560 K N 0.000 120.371 120.400 -0.048 0.000 2.780 560 K HA 0.000 4.320 4.320 0.000 0.000 0.191 560 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 560 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 560 K HN 0.000 nan 8.250 nan 0.000 0.543