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 2x9m_1_A DATA FIRST_RESID 185 DATA SEQUENCE PNQIcLQKTT STILKPRLIS YTLPINTREG VcITDPLLAV DNGFFAYSHL DATA SEQUENCE EKIGScTRGI AKQRIIGVGE VLDRGDKVPS MFMTNVWTPP NPSTIHHcSS DATA SEQUENCE TYHEDFYYTL cAVSHVGDPI LNSTSWTESL SLIRLAVRPK SDSGDYNQKY DATA SEQUENCE IAITKVERGK YDKVMPYGPS GIKQGDTLYF PAVGFLPRTE FQYNDSNcPI DATA SEQUENCE IHcKYSKAEN cRLSMGVNSK SHYILRSGLL KYNLSLGGDI ILQFIEIADN DATA SEQUENCE RLTIGSPSKI YNSLGQPVFY QASYSWDTMI KLGDVDTVDP LRVQWRNNSV DATA SEQUENCE ISRPGQSQcP RFNVcPEVcW EGTYNDAFLI DRLNWVSAGV YLNSNQTAEN DATA SEQUENCE PVFAVFKDNE ILYQVPLAED DTNAQKTITD cFLLENVIWc ISLVEIYDTG DATA SEQUENCE DSVIRPKLFA VKIPAQcSE 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 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P C 0.000 177.304 177.300 0.007 0.000 1.155 185 P CA 0.000 63.105 63.100 0.009 0.000 0.800 185 P CB 0.000 31.705 31.700 0.008 0.000 0.726 186 N N 1.292 119.996 118.700 0.007 0.000 2.430 186 N HA 0.326 5.064 4.740 -0.003 0.000 0.265 186 N C 0.162 175.670 175.510 -0.003 0.000 1.100 186 N CA -0.075 52.977 53.050 0.004 0.000 0.961 186 N CB 0.992 39.484 38.487 0.008 0.000 1.075 186 N HN 0.365 nan 8.380 nan 0.000 0.478 187 Q N 2.104 121.900 119.800 -0.006 0.000 2.306 187 Q HA 0.570 4.909 4.340 -0.003 0.000 0.241 187 Q C -0.440 175.553 176.000 -0.012 0.000 0.948 187 Q CA -0.448 55.351 55.803 -0.007 0.000 0.886 187 Q CB 0.675 29.409 28.738 -0.006 0.000 1.227 187 Q HN 0.709 nan 8.270 nan 0.000 0.457 188 I N -1.544 119.026 120.570 -0.001 0.000 3.145 188 I HA 0.547 4.716 4.170 -0.003 0.000 0.313 188 I C -0.940 175.196 176.117 0.032 0.000 1.122 188 I CA -1.457 59.849 61.300 0.009 0.000 0.987 188 I CB 1.648 39.667 38.000 0.032 0.000 1.236 188 I HN 0.675 nan 8.210 nan 0.000 0.453 189 c N 3.377 122.004 118.600 0.047 0.000 2.632 189 c HA 0.443 5.011 4.570 -0.003 0.000 0.415 189 c C 1.048 175.260 174.090 0.203 0.000 1.332 189 c CA -0.083 56.284 56.329 0.064 0.000 1.874 189 c CB -0.899 41.553 42.510 -0.096 0.000 2.596 189 c HN 0.778 nan 8.230 nan 0.000 0.590 190 L N 4.426 125.732 121.223 0.138 0.000 2.906 190 L HA 0.248 4.587 4.340 -0.003 0.000 0.255 190 L C 0.866 177.810 176.870 0.123 0.000 1.166 190 L CA 0.171 55.086 54.840 0.125 0.000 0.977 190 L CB -0.307 41.793 42.059 0.068 0.000 1.313 190 L HN 0.727 nan 8.230 nan 0.000 0.549 191 Q N 1.105 120.991 119.800 0.144 0.000 2.230 191 Q HA 0.225 4.563 4.340 -0.003 0.000 0.253 191 Q C -0.202 175.901 176.000 0.172 0.000 0.919 191 Q CA -0.389 55.484 55.803 0.117 0.000 0.908 191 Q CB 2.025 30.808 28.738 0.074 0.000 1.245 191 Q HN -0.051 nan 8.270 nan 0.000 0.437 192 K N 1.786 122.259 120.400 0.121 0.000 2.363 192 K HA 0.117 4.435 4.320 -0.003 0.000 0.289 192 K C -0.817 175.856 176.600 0.123 0.000 1.063 192 K CA 0.266 56.629 56.287 0.127 0.000 0.967 192 K CB 0.472 33.018 32.500 0.076 0.000 0.987 192 K HN 0.536 nan 8.250 nan 0.000 0.473 193 T N 1.616 116.271 114.554 0.168 0.000 2.906 193 T HA 0.252 4.600 4.350 -0.003 0.000 0.295 193 T C 0.409 175.176 174.700 0.111 0.000 1.061 193 T CA -0.643 61.521 62.100 0.107 0.000 1.000 193 T CB 1.482 70.384 68.868 0.058 0.000 1.103 193 T HN 0.630 nan 8.240 nan 0.000 0.486 194 T N 0.408 115.003 114.554 0.068 0.000 3.145 194 T HA 0.330 4.678 4.350 -0.003 0.000 0.255 194 T C 0.616 175.339 174.700 0.038 0.000 1.039 194 T CA -0.450 61.687 62.100 0.061 0.000 0.928 194 T CB -0.125 68.770 68.868 0.046 0.000 1.029 194 T HN 0.428 nan 8.240 nan 0.000 0.554 195 S N 2.990 118.703 115.700 0.021 0.000 2.593 195 S HA 0.338 4.806 4.470 -0.003 0.000 0.269 195 S C 0.865 175.460 174.600 -0.009 0.000 1.334 195 S CA -0.549 57.647 58.200 -0.006 0.000 1.015 195 S CB 0.694 63.874 63.200 -0.033 0.000 0.912 195 S HN 0.649 nan 8.310 nan 0.000 0.541 196 T N -0.444 114.098 114.554 -0.020 0.000 3.766 196 T HA 0.318 4.666 4.350 -0.003 0.000 0.327 196 T C 0.956 175.622 174.700 -0.058 0.000 1.595 196 T CA -0.523 61.563 62.100 -0.023 0.000 1.204 196 T CB -1.202 67.656 68.868 -0.016 0.000 1.245 196 T HN 0.618 nan 8.240 nan 0.000 0.875 197 I N -1.087 119.427 120.570 -0.094 0.000 3.603 197 I HA 0.405 4.573 4.170 -0.003 0.000 0.297 197 I C 0.155 176.179 176.117 -0.155 0.000 1.269 197 I CA -0.277 60.927 61.300 -0.160 0.000 1.361 197 I CB 0.082 37.915 38.000 -0.279 0.000 1.063 197 I HN 0.309 nan 8.210 nan 0.000 0.448 198 L N 3.202 124.375 121.223 -0.083 0.000 2.275 198 L HA 0.442 4.780 4.340 -0.003 0.000 0.288 198 L C -0.165 176.655 176.870 -0.084 0.000 1.046 198 L CA -0.198 54.602 54.840 -0.067 0.000 0.805 198 L CB 1.145 43.233 42.059 0.049 0.000 1.193 198 L HN 0.131 nan 8.230 nan 0.000 0.426 199 K N 4.493 124.819 120.400 -0.124 0.000 2.624 199 K HA 0.352 4.671 4.320 -0.003 0.000 0.200 199 K C -2.470 174.073 176.600 -0.095 0.000 1.036 199 K CA -1.662 54.571 56.287 -0.090 0.000 1.029 199 K CB 1.245 33.701 32.500 -0.074 0.000 1.317 199 K HN 0.265 nan 8.250 nan 0.000 0.555 200 P HA 0.014 nan 4.420 nan 0.000 0.268 200 P C -0.574 176.772 177.300 0.077 0.000 1.204 200 P CA 0.006 63.074 63.100 -0.053 0.000 0.768 200 P CB 0.551 32.194 31.700 -0.094 0.000 0.842 201 R N 1.939 122.513 120.500 0.123 0.000 2.750 201 R HA 0.549 4.887 4.340 -0.003 0.000 0.281 201 R C -1.258 175.082 176.300 0.068 0.000 0.972 201 R CA -1.108 55.053 56.100 0.103 0.000 0.912 201 R CB 0.621 30.973 30.300 0.087 0.000 1.187 201 R HN 0.092 nan 8.270 nan 0.000 0.464 202 L N 3.149 124.345 121.223 -0.044 0.000 2.410 202 L HA 0.281 4.620 4.340 -0.003 0.000 0.273 202 L C 0.490 177.297 176.870 -0.105 0.000 1.144 202 L CA -0.078 54.647 54.840 -0.191 0.000 0.863 202 L CB 0.546 42.485 42.059 -0.201 0.000 1.140 202 L HN 0.627 nan 8.230 nan 0.000 0.463 203 I N 2.107 122.605 120.570 -0.120 0.000 2.581 203 I HA 0.131 4.300 4.170 -0.003 0.000 0.288 203 I C 0.502 176.602 176.117 -0.029 0.000 1.047 203 I CA -0.078 61.173 61.300 -0.081 0.000 1.374 203 I CB 1.316 39.247 38.000 -0.113 0.000 1.423 203 I HN 0.640 nan 8.210 nan 0.000 0.549 204 S N 7.223 122.878 115.700 -0.076 0.000 2.448 204 S HA 0.307 4.775 4.470 -0.003 0.000 0.279 204 S C -0.936 173.581 174.600 -0.138 0.000 1.195 204 S CA -0.285 57.844 58.200 -0.119 0.000 1.051 204 S CB -0.158 62.937 63.200 -0.175 0.000 0.948 204 S HN 0.484 nan 8.310 nan 0.000 0.493 205 Y N 1.346 121.430 120.300 -0.359 0.000 2.470 205 Y HA 0.659 5.207 4.550 -0.003 0.000 0.341 205 Y C -0.336 175.353 175.900 -0.352 0.000 1.021 205 Y CA -1.101 56.745 58.100 -0.423 0.000 1.025 205 Y CB 0.815 39.018 38.460 -0.428 0.000 1.266 205 Y HN 0.506 nan 8.280 nan 0.000 0.448 206 T N 3.750 118.069 114.554 -0.392 0.000 2.875 206 T HA 0.773 5.121 4.350 -0.003 0.000 0.284 206 T C -0.801 173.778 174.700 -0.202 0.000 0.995 206 T CA -0.560 61.346 62.100 -0.322 0.000 1.060 206 T CB 1.170 69.915 68.868 -0.205 0.000 0.967 206 T HN 0.750 nan 8.240 nan 0.000 0.476 207 L N 1.804 122.901 121.223 -0.209 0.000 2.409 207 L HA 0.515 4.854 4.340 -0.003 0.000 0.255 207 L C -2.495 174.339 176.870 -0.061 0.000 1.027 207 L CA -2.419 52.355 54.840 -0.109 0.000 0.834 207 L CB 1.922 43.905 42.059 -0.127 0.000 1.426 207 L HN 0.528 nan 8.230 nan 0.000 0.411 208 P HA 0.110 nan 4.420 nan 0.000 0.258 208 P C -0.595 176.704 177.300 -0.002 0.000 1.187 208 P CA 0.111 63.213 63.100 0.003 0.000 0.767 208 P CB 0.108 31.823 31.700 0.025 0.000 0.770 209 I N 4.001 124.559 120.570 -0.019 0.000 2.396 209 I HA 0.206 4.375 4.170 -0.003 0.000 0.292 209 I C 0.676 176.786 176.117 -0.012 0.000 0.999 209 I CA 0.012 61.295 61.300 -0.028 0.000 1.310 209 I CB 0.638 38.612 38.000 -0.044 0.000 1.404 209 I HN 0.358 nan 8.210 nan 0.000 0.496 210 N N 3.396 122.090 118.700 -0.010 0.000 2.328 210 N HA 0.436 5.174 4.740 -0.003 0.000 0.299 210 N C 0.191 175.694 175.510 -0.011 0.000 1.179 210 N CA -0.353 52.695 53.050 -0.004 0.000 0.793 210 N CB 2.328 40.820 38.487 0.008 0.000 1.366 210 N HN 0.417 nan 8.380 nan 0.000 0.493 211 T N -0.866 113.683 114.554 -0.008 0.000 3.044 211 T HA 0.086 4.434 4.350 -0.003 0.000 0.260 211 T C 0.726 175.422 174.700 -0.006 0.000 1.019 211 T CA -0.218 61.876 62.100 -0.010 0.000 0.921 211 T CB 0.302 69.164 68.868 -0.010 0.000 1.053 211 T HN 0.472 nan 8.240 nan 0.000 0.533 212 R N 1.738 122.236 120.500 -0.003 0.000 2.490 212 R HA 0.523 4.861 4.340 -0.003 0.000 0.280 212 R C -0.498 175.801 176.300 -0.001 0.000 1.077 212 R CA -0.291 55.809 56.100 -0.001 0.000 1.065 212 R CB 0.916 31.217 30.300 0.002 0.000 1.003 212 R HN 0.213 nan 8.270 nan 0.000 0.470 213 E N 0.694 120.894 120.200 -0.000 0.000 2.334 213 E HA 0.383 4.731 4.350 -0.003 0.000 0.256 213 E C -0.273 176.329 176.600 0.004 0.000 0.958 213 E CA -1.043 55.358 56.400 0.000 0.000 0.821 213 E CB 1.604 31.304 29.700 -0.000 0.000 1.269 213 E HN 0.843 nan 8.360 nan 0.000 0.413 214 G N 0.099 108.903 108.800 0.006 0.000 2.324 214 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.292 214 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.292 214 G C -0.608 174.299 174.900 0.011 0.000 1.079 214 G CA 0.138 45.243 45.100 0.009 0.000 1.026 214 G HN 0.213 nan 8.290 nan 0.000 0.506 215 V N -0.188 119.733 119.914 0.011 0.000 2.841 215 V HA 0.702 4.821 4.120 -0.003 0.000 0.310 215 V C 0.075 176.179 176.094 0.017 0.000 1.090 215 V CA -0.492 61.814 62.300 0.010 0.000 0.930 215 V CB 2.320 34.143 31.823 -0.001 0.000 1.014 215 V HN 0.856 nan 8.190 nan 0.000 0.425 216 c N 6.479 125.094 118.600 0.025 0.000 2.379 216 c HA 0.666 5.234 4.570 -0.003 0.000 0.323 216 c C -0.639 173.460 174.090 0.015 0.000 1.262 216 c CA -0.625 55.736 56.329 0.054 0.000 1.581 216 c CB 0.191 42.762 42.510 0.101 0.000 2.221 216 c HN 0.675 nan 8.230 nan 0.000 0.497 217 I N 6.798 127.357 120.570 -0.018 0.000 2.312 217 I HA 0.442 4.610 4.170 -0.003 0.000 0.290 217 I C 0.801 176.917 176.117 -0.001 0.000 1.008 217 I CA 0.456 61.682 61.300 -0.123 0.000 1.226 217 I CB 0.800 38.661 38.000 -0.233 0.000 1.371 217 I HN 0.940 nan 8.210 nan 0.000 0.468 218 T N 0.864 115.445 114.554 0.045 0.000 2.696 218 T HA 0.402 4.750 4.350 -0.003 0.000 0.291 218 T C -0.185 174.574 174.700 0.099 0.000 1.095 218 T CA -0.686 61.489 62.100 0.125 0.000 1.026 218 T CB 1.660 70.637 68.868 0.180 0.000 1.390 218 T HN 0.426 nan 8.240 nan 0.000 0.513 219 D N 1.586 122.041 120.400 0.091 0.000 2.697 219 D HA -0.084 4.554 4.640 -0.003 0.000 0.235 219 D C -2.518 173.790 176.300 0.013 0.000 1.167 219 D CA 0.135 54.162 54.000 0.045 0.000 0.656 219 D CB -0.907 39.912 40.800 0.032 0.000 1.025 219 D HN 0.474 nan 8.370 nan 0.000 0.419 220 P HA 0.406 nan 4.420 nan 0.000 0.274 220 P C -0.325 176.908 177.300 -0.111 0.000 1.237 220 P CA -0.625 62.425 63.100 -0.083 0.000 0.793 220 P CB 0.878 32.558 31.700 -0.034 0.000 0.977 221 L N 1.733 122.837 121.223 -0.198 0.000 2.445 221 L HA 0.756 5.094 4.340 -0.003 0.000 0.262 221 L C -1.991 174.822 176.870 -0.094 0.000 0.974 221 L CA -1.078 53.692 54.840 -0.117 0.000 0.822 221 L CB 2.011 44.018 42.059 -0.086 0.000 1.339 221 L HN 0.212 nan 8.230 nan 0.000 0.409 222 L N 4.622 125.856 121.223 0.018 0.000 2.516 222 L HA 0.899 5.237 4.340 -0.003 0.000 0.267 222 L C -1.336 175.601 176.870 0.112 0.000 0.957 222 L CA -0.016 54.882 54.840 0.097 0.000 0.860 222 L CB 1.826 43.953 42.059 0.114 0.000 1.265 222 L HN 0.748 nan 8.230 nan 0.000 0.403 223 A N 4.593 127.482 122.820 0.114 0.000 2.356 223 A HA 0.883 5.202 4.320 -0.003 0.000 0.310 223 A C -1.567 176.148 177.584 0.219 0.000 1.075 223 A CA -0.548 51.586 52.037 0.162 0.000 0.746 223 A CB 1.811 20.903 19.000 0.153 0.000 1.221 223 A HN 0.535 nan 8.150 nan 0.000 0.443 224 V N 2.500 122.554 119.914 0.233 0.000 2.483 224 V HA 0.660 4.778 4.120 -0.003 0.000 0.297 224 V C -1.199 174.998 176.094 0.171 0.000 1.027 224 V CA -0.433 61.973 62.300 0.178 0.000 0.855 224 V CB 1.761 33.594 31.823 0.016 0.000 0.995 224 V HN 0.951 nan 8.190 nan 0.000 0.424 225 D N 3.892 124.368 120.400 0.126 0.000 2.937 225 D HA 0.270 4.908 4.640 -0.003 0.000 0.215 225 D C -0.050 176.112 176.300 -0.230 0.000 1.274 225 D CA -0.395 53.621 54.000 0.027 0.000 0.869 225 D CB 1.392 42.274 40.800 0.136 0.000 1.675 225 D HN 0.495 nan 8.370 nan 0.000 0.538 226 N N 2.684 121.283 118.700 -0.169 0.000 2.727 226 N HA -0.201 4.537 4.740 -0.003 0.000 0.249 226 N C 0.846 176.153 175.510 -0.338 0.000 1.048 226 N CA 2.591 55.523 53.050 -0.197 0.000 0.714 226 N CB -1.147 37.228 38.487 -0.187 0.000 0.959 226 N HN 1.002 nan 8.380 nan 0.000 0.544 227 G N -2.701 105.861 108.800 -0.396 0.000 2.162 227 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.260 227 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.260 227 G C 0.100 174.523 174.900 -0.794 0.000 0.976 227 G CA 0.600 45.342 45.100 -0.596 0.000 0.655 227 G HN 0.481 nan 8.290 nan 0.000 0.533 228 F N -0.553 119.298 119.950 -0.166 0.000 2.618 228 F HA 0.831 5.356 4.527 -0.003 0.000 0.332 228 F C 0.206 176.131 175.800 0.208 0.000 1.061 228 F CA -1.259 56.746 58.000 0.009 0.000 0.974 228 F CB 1.532 40.498 39.000 -0.055 0.000 1.310 228 F HN 0.200 nan 8.300 nan 0.000 0.491 229 F N 0.208 120.353 119.950 0.326 0.000 2.599 229 F HA 0.945 5.470 4.527 -0.003 0.000 0.311 229 F C -1.378 174.358 175.800 -0.106 0.000 1.076 229 F CA -1.413 56.667 58.000 0.133 0.000 0.937 229 F CB 1.276 40.291 39.000 0.025 0.000 1.282 229 F HN 0.595 nan 8.300 nan 0.000 0.460 230 A N 2.573 125.104 122.820 -0.482 0.000 2.355 230 A HA 0.747 5.065 4.320 -0.003 0.000 0.317 230 A C -2.285 175.304 177.584 0.007 0.000 1.094 230 A CA -0.736 50.912 52.037 -0.648 0.000 0.764 230 A CB 1.030 19.281 19.000 -1.248 0.000 1.230 230 A HN 1.090 nan 8.150 nan 0.000 0.448 231 Y N 1.247 121.512 120.300 -0.058 0.000 2.504 231 Y HA 0.662 5.210 4.550 -0.003 0.000 0.344 231 Y C -0.402 175.518 175.900 0.034 0.000 1.023 231 Y CA -0.259 57.902 58.100 0.102 0.000 1.020 231 Y CB 2.021 40.667 38.460 0.309 0.000 1.282 231 Y HN 0.849 nan 8.280 nan 0.000 0.454 232 S N 4.597 119.920 115.700 -0.629 0.000 2.556 232 S HA 0.641 5.109 4.470 -0.003 0.000 0.271 232 S C -1.864 172.386 174.600 -0.583 0.000 1.135 232 S CA -0.471 57.462 58.200 -0.444 0.000 0.858 232 S CB 1.062 64.180 63.200 -0.138 0.000 1.114 232 S HN 0.998 nan 8.310 nan 0.000 0.468 233 H N 1.267 120.227 119.070 -0.183 0.000 2.990 233 H HA 0.702 5.256 4.556 -0.003 0.000 0.336 233 H C -2.018 173.326 175.328 0.026 0.000 1.306 233 H CA -1.015 54.989 56.048 -0.073 0.000 1.118 233 H CB 1.136 30.906 29.762 0.014 0.000 1.856 233 H HN 0.507 nan 8.280 nan 0.000 0.538 234 L N 1.696 123.093 121.223 0.290 0.000 2.305 234 L HA 0.294 4.632 4.340 -0.003 0.000 0.284 234 L C -0.110 176.848 176.870 0.147 0.000 1.013 234 L CA -0.292 54.677 54.840 0.215 0.000 0.819 234 L CB 1.582 43.718 42.059 0.127 0.000 1.227 234 L HN 0.792 nan 8.230 nan 0.000 0.417 235 E N 5.183 125.471 120.200 0.146 0.000 2.200 235 E HA 0.300 4.648 4.350 -0.003 0.000 0.283 235 E C -1.087 175.539 176.600 0.043 0.000 1.015 235 E CA -0.476 55.945 56.400 0.035 0.000 0.819 235 E CB 0.742 30.471 29.700 0.047 0.000 1.081 235 E HN 0.530 nan 8.360 nan 0.000 0.397 236 K N 4.353 124.769 120.400 0.028 0.000 2.259 236 K HA 0.431 4.749 4.320 -0.003 0.000 0.249 236 K C -0.412 176.201 176.600 0.023 0.000 0.942 236 K CA -0.869 55.437 56.287 0.031 0.000 0.816 236 K CB 1.697 34.218 32.500 0.035 0.000 1.155 236 K HN 0.550 nan 8.250 nan 0.000 0.428 237 I N 2.513 123.096 120.570 0.021 0.000 2.312 237 I HA 0.178 4.346 4.170 -0.003 0.000 0.291 237 I C 0.979 177.106 176.117 0.016 0.000 1.031 237 I CA 0.564 61.874 61.300 0.016 0.000 1.293 237 I CB 0.660 38.668 38.000 0.014 0.000 1.403 237 I HN 1.019 nan 8.210 nan 0.000 0.484 238 G N 4.886 113.695 108.800 0.015 0.000 2.848 238 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.246 238 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.246 238 G C 0.025 174.933 174.900 0.014 0.000 1.374 238 G CA 0.008 45.115 45.100 0.013 0.000 0.982 238 G HN 0.632 nan 8.290 nan 0.000 0.563 239 S N -0.226 115.478 115.700 0.006 0.000 2.580 239 S HA 0.376 4.844 4.470 -0.003 0.000 0.274 239 S C 1.665 176.260 174.600 -0.007 0.000 1.329 239 S CA 0.376 58.572 58.200 -0.006 0.000 1.036 239 S CB 0.700 63.891 63.200 -0.015 0.000 0.919 239 S HN 1.082 nan 8.310 nan 0.000 0.515 240 c N 2.495 121.076 118.600 -0.032 0.000 2.450 240 c HA 0.020 4.589 4.570 -0.003 0.000 0.279 240 c C 2.754 176.811 174.090 -0.054 0.000 1.335 240 c CA 1.103 57.409 56.329 -0.038 0.000 1.749 240 c CB -1.680 40.738 42.510 -0.154 0.000 1.963 240 c HN 1.030 nan 8.230 nan 0.000 0.501 241 T N -1.604 112.907 114.554 -0.071 0.000 3.034 241 T HA 0.089 4.438 4.350 -0.003 0.000 0.248 241 T C 1.604 176.291 174.700 -0.022 0.000 1.040 241 T CA 0.303 62.370 62.100 -0.056 0.000 1.107 241 T CB -0.162 68.661 68.868 -0.075 0.000 0.932 241 T HN 0.552 nan 8.240 nan 0.000 0.474 242 R N 0.845 121.336 120.500 -0.015 0.000 2.404 242 R HA 0.376 4.714 4.340 -0.003 0.000 0.237 242 R C 1.343 177.648 176.300 0.009 0.000 0.907 242 R CA -0.071 56.029 56.100 0.000 0.000 1.063 242 R CB 0.383 30.682 30.300 -0.002 0.000 1.134 242 R HN 0.392 nan 8.270 nan 0.000 0.529 243 G N 1.908 110.714 108.800 0.009 0.000 2.630 243 G HA2 0.113 4.071 3.960 -0.003 0.000 0.236 243 G HA3 0.113 4.071 3.960 -0.003 0.000 0.236 243 G C 0.148 175.062 174.900 0.023 0.000 1.248 243 G CA -0.410 44.699 45.100 0.015 0.000 0.844 243 G HN 0.008 nan 8.290 nan 0.000 0.588 244 I N 1.675 122.259 120.570 0.023 0.000 2.436 244 I HA 0.158 4.326 4.170 -0.003 0.000 0.289 244 I C 1.273 177.408 176.117 0.030 0.000 1.083 244 I CA -0.502 60.814 61.300 0.027 0.000 1.372 244 I CB 0.314 38.327 38.000 0.022 0.000 1.408 244 I HN 0.537 nan 8.210 nan 0.000 0.516 245 A N 6.941 129.784 122.820 0.038 0.000 2.546 245 A HA 0.020 4.338 4.320 -0.003 0.000 0.243 245 A C 1.173 178.775 177.584 0.031 0.000 1.063 245 A CA 0.261 52.324 52.037 0.042 0.000 0.757 245 A CB 0.193 19.226 19.000 0.054 0.000 0.991 245 A HN 0.897 nan 8.150 nan 0.000 0.503 246 K N 1.090 121.509 120.400 0.032 0.000 2.312 246 K HA 0.180 4.498 4.320 -0.003 0.000 0.206 246 K C 0.557 177.169 176.600 0.020 0.000 1.121 246 K CA 0.492 56.793 56.287 0.023 0.000 0.923 246 K CB 0.275 32.789 32.500 0.024 0.000 1.162 246 K HN 0.768 nan 8.250 nan 0.000 0.478 247 Q N 0.611 120.436 119.800 0.042 0.000 2.284 247 Q HA 0.282 4.620 4.340 -0.003 0.000 0.269 247 Q C -1.855 174.195 176.000 0.083 0.000 1.026 247 Q CA -0.974 54.854 55.803 0.041 0.000 0.831 247 Q CB 2.029 30.797 28.738 0.051 0.000 1.322 247 Q HN 0.074 nan 8.270 nan 0.000 0.419 248 R N 4.225 124.742 120.500 0.028 0.000 2.393 248 R HA 0.595 4.934 4.340 -0.003 0.000 0.310 248 R C -1.171 175.125 176.300 -0.007 0.000 0.968 248 R CA -0.332 55.795 56.100 0.044 0.000 0.867 248 R CB 0.695 31.009 30.300 0.023 0.000 1.124 248 R HN 0.652 nan 8.270 nan 0.000 0.450 249 I N 1.716 122.281 120.570 -0.009 0.000 2.509 249 I HA 0.572 4.740 4.170 -0.003 0.000 0.293 249 I C -0.897 175.250 176.117 0.049 0.000 1.020 249 I CA -1.079 60.209 61.300 -0.021 0.000 1.088 249 I CB 2.034 39.980 38.000 -0.090 0.000 1.267 249 I HN 0.498 nan 8.210 nan 0.000 0.430 250 I N 5.048 125.730 120.570 0.186 0.000 2.389 250 I HA 0.673 4.841 4.170 -0.003 0.000 0.288 250 I C 0.229 176.448 176.117 0.170 0.000 0.999 250 I CA -0.442 60.974 61.300 0.192 0.000 1.129 250 I CB 1.843 40.009 38.000 0.277 0.000 1.288 250 I HN 0.866 nan 8.210 nan 0.000 0.444 251 G N 5.216 114.087 108.800 0.118 0.000 2.571 251 G HA2 0.751 4.709 3.960 -0.003 0.000 0.304 251 G HA3 0.751 4.709 3.960 -0.003 0.000 0.304 251 G C -1.084 173.758 174.900 -0.096 0.000 1.314 251 G CA -0.583 44.559 45.100 0.069 0.000 0.975 251 G HN 0.505 nan 8.290 nan 0.000 0.485 252 V N -1.114 118.682 119.914 -0.197 0.000 3.078 252 V HA 1.085 5.203 4.120 -0.003 0.000 0.311 252 V C 0.225 176.023 176.094 -0.494 0.000 1.138 252 V CA -0.078 61.962 62.300 -0.434 0.000 1.007 252 V CB 1.503 33.242 31.823 -0.140 0.000 1.045 252 V HN 1.932 nan 8.190 nan 0.000 0.432 253 G N 1.076 109.453 108.800 -0.706 0.000 2.428 253 G HA2 0.496 4.455 3.960 -0.003 0.000 0.304 253 G HA3 0.496 4.455 3.960 -0.003 0.000 0.304 253 G C -1.734 173.314 174.900 0.247 0.000 1.303 253 G CA -0.740 44.259 45.100 -0.169 0.000 0.825 253 G HN 0.868 nan 8.290 nan 0.000 0.484 254 E N -0.595 119.877 120.200 0.455 0.000 2.231 254 E HA 0.492 4.840 4.350 -0.003 0.000 0.277 254 E C -0.786 176.002 176.600 0.314 0.000 0.999 254 E CA -0.701 55.895 56.400 0.327 0.000 0.827 254 E CB 2.800 32.603 29.700 0.172 0.000 1.101 254 E HN 0.161 nan 8.360 nan 0.000 0.393 255 V N 4.908 124.857 119.914 0.058 0.000 2.333 255 V HA 0.262 4.381 4.120 -0.003 0.000 0.274 255 V C -0.054 175.960 176.094 -0.132 0.000 1.028 255 V CA -0.246 62.006 62.300 -0.081 0.000 0.851 255 V CB 0.192 31.841 31.823 -0.290 0.000 1.000 255 V HN 0.467 nan 8.190 nan 0.000 0.456 256 L N 3.087 124.294 121.223 -0.027 0.000 2.319 256 L HA 0.610 4.948 4.340 -0.003 0.000 0.267 256 L C -0.149 176.688 176.870 -0.054 0.000 1.011 256 L CA -0.862 53.956 54.840 -0.037 0.000 0.818 256 L CB 2.022 44.095 42.059 0.023 0.000 1.316 256 L HN 0.438 nan 8.230 nan 0.000 0.432 257 D N 1.016 121.372 120.400 -0.073 0.000 2.325 257 D HA 0.071 4.709 4.640 -0.003 0.000 0.251 257 D C 1.079 177.355 176.300 -0.040 0.000 1.196 257 D CA -0.247 53.704 54.000 -0.081 0.000 0.866 257 D CB 1.089 41.845 40.800 -0.073 0.000 1.101 257 D HN 0.496 nan 8.370 nan 0.000 0.476 258 R N 2.979 123.462 120.500 -0.029 0.000 2.189 258 R HA 0.057 4.395 4.340 -0.003 0.000 0.223 258 R C 1.164 177.464 176.300 -0.001 0.000 1.092 258 R CA 1.032 57.144 56.100 0.020 0.000 0.989 258 R CB 0.197 30.512 30.300 0.025 0.000 0.876 258 R HN 0.494 nan 8.270 nan 0.000 0.457 259 G N 1.269 110.058 108.800 -0.019 0.000 3.505 259 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.210 259 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.210 259 G C -0.320 174.574 174.900 -0.010 0.000 1.047 259 G CA 0.086 45.178 45.100 -0.014 0.000 0.884 259 G HN 0.440 nan 8.290 nan 0.000 0.434 260 D N 0.898 121.292 120.400 -0.010 0.000 2.895 260 D HA 0.318 4.957 4.640 -0.003 0.000 0.258 260 D C 0.667 176.975 176.300 0.015 0.000 1.311 260 D CA -0.420 53.583 54.000 0.006 0.000 0.843 260 D CB -0.100 40.708 40.800 0.012 0.000 1.055 260 D HN 0.455 nan 8.370 nan 0.000 0.486 261 K N -0.754 119.644 120.400 -0.003 0.000 3.071 261 K HA -0.126 4.192 4.320 -0.003 0.000 0.265 261 K C -0.892 175.677 176.600 -0.052 0.000 1.060 261 K CA 0.473 56.763 56.287 0.006 0.000 0.767 261 K CB -1.424 31.124 32.500 0.081 0.000 1.241 261 K HN 0.236 nan 8.250 nan 0.000 0.486 262 V N 0.496 120.298 119.914 -0.188 0.000 2.588 262 V HA 0.343 4.461 4.120 -0.003 0.000 0.304 262 V C -2.168 173.627 176.094 -0.499 0.000 1.042 262 V CA -1.912 60.117 62.300 -0.451 0.000 0.877 262 V CB 1.920 33.633 31.823 -0.183 0.000 0.996 262 V HN -0.029 nan 8.190 nan 0.000 0.425 263 P HA 0.384 nan 4.420 nan 0.000 0.275 263 P C -0.549 176.603 177.300 -0.246 0.000 1.227 263 P CA 0.058 62.911 63.100 -0.413 0.000 0.781 263 P CB 0.979 32.475 31.700 -0.339 0.000 0.906 264 S N 1.820 117.433 115.700 -0.144 0.000 2.671 264 S HA 0.724 5.193 4.470 -0.003 0.000 0.299 264 S C -0.390 174.125 174.600 -0.142 0.000 1.116 264 S CA -0.667 57.454 58.200 -0.132 0.000 0.912 264 S CB 1.112 64.293 63.200 -0.031 0.000 1.130 264 S HN 0.355 nan 8.310 nan 0.000 0.501 265 M N 1.819 121.244 119.600 -0.291 0.000 2.327 265 M HA 0.506 4.984 4.480 -0.003 0.000 0.298 265 M C -1.893 174.196 176.300 -0.353 0.000 1.065 265 M CA -0.092 55.033 55.300 -0.291 0.000 0.916 265 M CB 1.644 33.877 32.600 -0.612 0.000 1.630 265 M HN 0.505 nan 8.290 nan 0.000 0.442 266 F N 2.833 122.872 119.950 0.147 0.000 2.496 266 F HA 0.488 5.013 4.527 -0.003 0.000 0.341 266 F C 0.019 176.014 175.800 0.325 0.000 1.134 266 F CA -0.737 57.368 58.000 0.176 0.000 0.968 266 F CB 1.714 40.773 39.000 0.098 0.000 1.205 266 F HN 0.512 nan 8.300 nan 0.000 0.436 267 M N 2.838 122.681 119.600 0.404 0.000 2.249 267 M HA 0.146 4.624 4.480 -0.003 0.000 0.340 267 M C 0.963 177.380 176.300 0.195 0.000 1.166 267 M CA 0.984 56.457 55.300 0.288 0.000 1.115 267 M CB 0.598 33.315 32.600 0.195 0.000 1.606 267 M HN 0.780 nan 8.290 nan 0.000 0.448 268 T N -0.082 114.538 114.554 0.110 0.000 2.980 268 T HA 0.345 4.693 4.350 -0.003 0.000 0.252 268 T C 0.123 174.862 174.700 0.065 0.000 0.962 268 T CA -0.393 61.765 62.100 0.097 0.000 0.932 268 T CB 0.054 68.982 68.868 0.100 0.000 1.188 268 T HN 0.603 nan 8.240 nan 0.000 0.500 269 N N 0.603 119.329 118.700 0.043 0.000 2.425 269 N HA 0.518 5.257 4.740 -0.003 0.000 0.289 269 N C -2.036 173.513 175.510 0.065 0.000 1.074 269 N CA -0.265 52.816 53.050 0.052 0.000 0.905 269 N CB 2.541 41.049 38.487 0.034 0.000 1.586 269 N HN 0.111 nan 8.380 nan 0.000 0.490 270 V N 3.235 123.205 119.914 0.094 0.000 2.588 270 V HA 0.522 4.640 4.120 -0.003 0.000 0.304 270 V C -0.800 175.403 176.094 0.181 0.000 1.042 270 V CA -0.787 61.582 62.300 0.115 0.000 0.877 270 V CB 1.856 33.723 31.823 0.072 0.000 0.996 270 V HN 0.670 nan 8.190 nan 0.000 0.425 271 W N 3.523 124.829 121.300 0.010 0.000 2.627 271 W HA 0.757 5.415 4.660 -0.002 0.000 0.339 271 W C -0.412 176.112 176.519 0.008 0.000 1.058 271 W CA -0.171 57.182 57.345 0.012 0.000 1.223 271 W CB 2.103 31.577 29.460 0.024 0.000 1.389 271 W HN 0.505 nan 8.180 nan 0.000 0.541 272 T N 6.584 120.621 114.554 -0.862 0.000 3.011 272 T HA 0.323 4.671 4.350 -0.003 0.000 0.303 272 T C -2.579 171.378 174.700 -1.238 0.000 0.997 272 T CA -0.935 60.689 62.100 -0.794 0.000 1.007 272 T CB 1.640 70.287 68.868 -0.369 0.000 1.017 272 T HN 0.141 nan 8.240 nan 0.000 0.443 273 P HA 0.308 nan 4.420 nan 0.000 0.274 273 P C -1.911 175.150 177.300 -0.398 0.000 1.246 273 P CA -1.328 61.308 63.100 -0.773 0.000 0.795 273 P CB 0.220 31.682 31.700 -0.398 0.000 1.006 274 P HA -0.057 nan 4.420 nan 0.000 0.216 274 P C 0.217 177.451 177.300 -0.109 0.000 1.153 274 P CA 1.431 64.434 63.100 -0.161 0.000 0.844 274 P CB 0.108 31.737 31.700 -0.118 0.000 0.787 275 N N -0.557 118.091 118.700 -0.087 0.000 2.469 275 N HA 0.157 4.895 4.740 -0.003 0.000 0.253 275 N C -2.029 173.450 175.510 -0.052 0.000 0.970 275 N CA -2.263 50.761 53.050 -0.045 0.000 0.940 275 N CB 1.390 39.877 38.487 -0.001 0.000 1.128 275 N HN -0.163 nan 8.380 nan 0.000 0.503 276 P HA -0.033 nan 4.420 nan 0.000 0.222 276 P C 0.981 178.273 177.300 -0.014 0.000 1.153 276 P CA 0.849 63.932 63.100 -0.028 0.000 0.798 276 P CB 0.212 31.909 31.700 -0.006 0.000 0.796 277 S N -1.368 114.330 115.700 -0.005 0.000 2.527 277 S HA -0.054 4.414 4.470 -0.003 0.000 0.222 277 S C 1.684 176.220 174.600 -0.105 0.000 0.985 277 S CA 1.178 59.385 58.200 0.013 0.000 0.921 277 S CB -1.667 61.566 63.200 0.055 0.000 0.772 277 S HN 0.298 nan 8.310 nan 0.000 0.529 278 T N -0.645 113.814 114.554 -0.158 0.000 3.057 278 T HA 0.350 4.698 4.350 -0.003 0.000 0.254 278 T C 0.648 175.084 174.700 -0.440 0.000 1.094 278 T CA -0.209 61.723 62.100 -0.280 0.000 1.088 278 T CB -0.330 68.438 68.868 -0.168 0.000 0.934 278 T HN 0.251 nan 8.240 nan 0.000 0.497 279 I N 3.130 123.497 120.570 -0.338 0.000 2.342 279 I HA 0.399 4.568 4.170 -0.003 0.000 0.291 279 I C -0.308 175.644 176.117 -0.275 0.000 1.010 279 I CA -0.385 60.798 61.300 -0.195 0.000 1.308 279 I CB 0.430 38.458 38.000 0.048 0.000 1.400 279 I HN 0.325 nan 8.210 nan 0.000 0.488 280 H N 5.326 124.408 119.070 0.021 0.000 2.851 280 H HA 0.367 4.922 4.556 -0.003 0.000 0.372 280 H C -0.021 175.313 175.328 0.011 0.000 1.158 280 H CA -0.577 55.429 56.048 -0.069 0.000 1.159 280 H CB 1.445 31.142 29.762 -0.108 0.000 1.757 280 H HN 0.515 nan 8.280 nan 0.000 0.546 281 H N -1.027 118.148 119.070 0.175 0.000 2.820 281 H HA -0.167 4.387 4.556 -0.003 0.000 0.295 281 H C 0.012 175.411 175.328 0.118 0.000 1.187 281 H CA 0.558 56.688 56.048 0.137 0.000 1.144 281 H CB -1.810 28.027 29.762 0.124 0.000 1.354 281 H HN 0.461 nan 8.280 nan 0.000 0.395 282 c N 0.913 119.610 118.600 0.162 0.000 2.597 282 c HA 0.277 4.845 4.570 -0.003 0.000 0.412 282 c C 1.413 175.598 174.090 0.159 0.000 1.348 282 c CA 0.537 56.947 56.329 0.133 0.000 1.769 282 c CB 0.682 43.253 42.510 0.102 0.000 2.641 282 c HN 0.623 nan 8.230 nan 0.000 0.612 283 S N 1.430 117.250 115.700 0.200 0.000 2.540 283 S HA 0.673 5.141 4.470 -0.003 0.000 0.275 283 S C -0.803 174.070 174.600 0.455 0.000 1.123 283 S CA -0.372 58.017 58.200 0.315 0.000 0.907 283 S CB 1.324 64.777 63.200 0.422 0.000 1.081 283 S HN 0.816 nan 8.310 nan 0.000 0.476 284 S N 2.161 118.105 115.700 0.407 0.000 2.513 284 S HA 0.804 5.273 4.470 -0.003 0.000 0.299 284 S C -1.163 173.682 174.600 0.408 0.000 1.087 284 S CA -0.653 57.820 58.200 0.455 0.000 1.012 284 S CB 1.909 65.261 63.200 0.252 0.000 1.044 284 S HN 0.724 nan 8.310 nan 0.000 0.485 285 T N 2.469 117.278 114.554 0.425 0.000 2.991 285 T HA 0.340 4.689 4.350 -0.003 0.000 0.303 285 T C -1.428 173.417 174.700 0.242 0.000 1.015 285 T CA -0.497 61.714 62.100 0.186 0.000 1.007 285 T CB 0.824 69.457 68.868 -0.391 0.000 1.034 285 T HN 0.542 nan 8.240 nan 0.000 0.446 286 Y N 3.737 123.955 120.300 -0.136 0.000 2.304 286 Y HA 0.537 5.085 4.550 -0.003 0.000 0.328 286 Y C -0.036 175.854 175.900 -0.016 0.000 1.123 286 Y CA -0.219 57.609 58.100 -0.452 0.000 1.218 286 Y CB 0.595 38.604 38.460 -0.752 0.000 1.207 286 Y HN 0.724 nan 8.280 nan 0.000 0.495 287 H N 6.172 124.727 119.070 -0.859 0.000 3.128 287 H HA 0.219 4.773 4.556 -0.003 0.000 0.336 287 H C -0.032 174.923 175.328 -0.620 0.000 1.026 287 H CA 0.129 55.777 56.048 -0.667 0.000 1.376 287 H CB 1.208 30.807 29.762 -0.272 0.000 1.882 287 H HN 1.054 nan 8.280 nan 0.000 0.479 288 E N 2.040 121.622 120.200 -1.030 0.000 3.296 288 E HA -0.329 4.019 4.350 -0.003 0.000 0.422 288 E C -0.075 176.219 176.600 -0.511 0.000 1.557 288 E CA 2.207 58.264 56.400 -0.572 0.000 1.302 288 E CB -0.826 28.690 29.700 -0.307 0.000 1.497 288 E HN 0.669 nan 8.360 nan 0.000 0.467 289 D N -0.066 120.007 120.400 -0.544 0.000 2.333 289 D HA 0.183 4.821 4.640 -0.003 0.000 0.208 289 D C 0.121 175.919 176.300 -0.837 0.000 0.984 289 D CA 0.722 54.270 54.000 -0.753 0.000 0.873 289 D CB 0.125 40.315 40.800 -1.018 0.000 0.935 289 D HN -0.020 nan 8.370 nan 0.000 0.521 290 F N -0.917 118.855 119.950 -0.298 0.000 2.579 290 F HA 0.413 4.938 4.527 -0.003 0.000 0.324 290 F C -0.424 175.249 175.800 -0.212 0.000 1.058 290 F CA -1.257 56.553 58.000 -0.316 0.000 0.944 290 F CB 1.035 39.709 39.000 -0.544 0.000 1.245 290 F HN -0.295 nan 8.300 nan 0.000 0.477 291 Y N 1.094 121.453 120.300 0.099 0.000 2.369 291 Y HA 0.354 4.902 4.550 -0.003 0.000 0.337 291 Y C -1.022 174.932 175.900 0.090 0.000 0.961 291 Y CA -0.672 57.531 58.100 0.172 0.000 1.186 291 Y CB 0.593 39.129 38.460 0.126 0.000 1.139 291 Y HN 0.421 nan 8.280 nan 0.000 0.494 292 Y N 2.702 123.192 120.300 0.317 0.000 2.504 292 Y HA 0.182 4.731 4.550 -0.002 0.000 0.351 292 Y C 0.673 176.838 175.900 0.442 0.000 0.988 292 Y CA -0.263 58.014 58.100 0.295 0.000 1.239 292 Y CB 1.071 39.729 38.460 0.330 0.000 1.128 292 Y HN 0.373 nan 8.280 nan 0.000 0.525 293 T N 5.584 120.343 114.554 0.341 0.000 2.756 293 T HA 0.380 4.728 4.350 -0.003 0.000 0.290 293 T C -1.142 173.582 174.700 0.040 0.000 0.985 293 T CA -0.723 61.542 62.100 0.275 0.000 0.955 293 T CB 0.141 69.092 68.868 0.138 0.000 0.930 293 T HN 0.423 nan 8.240 nan 0.000 0.451 294 L N 7.448 128.616 121.223 -0.092 0.000 2.264 294 L HA 0.572 4.911 4.340 -0.003 0.000 0.287 294 L C -0.633 176.154 176.870 -0.139 0.000 1.039 294 L CA -0.393 54.228 54.840 -0.365 0.000 0.829 294 L CB -0.635 40.828 42.059 -0.994 0.000 1.211 294 L HN 0.787 nan 8.230 nan 0.000 0.427 295 c N 3.159 121.708 118.600 -0.085 0.000 2.486 295 c HA 0.931 5.499 4.570 -0.003 0.000 0.348 295 c C 0.670 174.786 174.090 0.043 0.000 1.203 295 c CA -0.851 55.492 56.329 0.023 0.000 1.911 295 c CB 1.058 43.608 42.510 0.066 0.000 2.340 295 c HN 0.948 nan 8.230 nan 0.000 0.511 296 A N 0.633 123.522 122.820 0.115 0.000 2.282 296 A HA 0.785 5.103 4.320 -0.003 0.000 0.319 296 A C -0.918 176.762 177.584 0.161 0.000 1.121 296 A CA -0.309 51.837 52.037 0.182 0.000 0.836 296 A CB 0.528 19.628 19.000 0.168 0.000 1.146 296 A HN 0.770 nan 8.150 nan 0.000 0.494 297 V N 1.529 121.587 119.914 0.241 0.000 2.409 297 V HA 0.577 4.696 4.120 -0.003 0.000 0.290 297 V C -0.055 176.149 176.094 0.183 0.000 1.017 297 V CA -0.232 62.133 62.300 0.109 0.000 0.841 297 V CB 1.141 33.004 31.823 0.066 0.000 1.003 297 V HN 0.932 nan 8.190 nan 0.000 0.426 298 S N 2.823 118.537 115.700 0.024 0.000 2.557 298 S HA 0.551 5.019 4.470 -0.003 0.000 0.291 298 S C -0.084 174.445 174.600 -0.118 0.000 1.116 298 S CA -0.552 57.740 58.200 0.154 0.000 0.992 298 S CB 0.993 64.379 63.200 0.310 0.000 1.028 298 S HN 0.826 nan 8.310 nan 0.000 0.484 299 H N 2.569 121.747 119.070 0.181 0.000 2.517 299 H HA 0.241 4.795 4.556 -0.003 0.000 0.282 299 H C 1.056 176.463 175.328 0.131 0.000 1.023 299 H CA 0.437 56.556 56.048 0.119 0.000 1.169 299 H CB 0.431 30.238 29.762 0.075 0.000 1.454 299 H HN 0.431 nan 8.280 nan 0.000 0.556 300 V N -3.334 116.728 119.914 0.247 0.000 3.159 300 V HA 0.623 4.741 4.120 -0.003 0.000 0.333 300 V C 1.002 177.196 176.094 0.167 0.000 1.424 300 V CA 0.058 62.476 62.300 0.196 0.000 1.125 300 V CB -0.110 31.832 31.823 0.199 0.000 1.075 300 V HN 0.511 nan 8.190 nan 0.000 0.482 301 G N 1.053 109.978 108.800 0.208 0.000 2.632 301 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.224 301 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.224 301 G C -0.462 174.453 174.900 0.024 0.000 1.341 301 G CA 0.101 45.306 45.100 0.174 0.000 0.880 301 G HN 0.694 nan 8.290 nan 0.000 0.566 302 D N 1.378 121.646 120.400 -0.221 0.000 2.451 302 D HA 0.265 4.904 4.640 -0.003 0.000 0.254 302 D C -0.474 175.746 176.300 -0.133 0.000 1.204 302 D CA -1.022 52.805 54.000 -0.289 0.000 0.896 302 D CB 0.954 41.656 40.800 -0.163 0.000 1.136 302 D HN 0.035 nan 8.370 nan 0.000 0.499 303 P HA -0.153 nan 4.420 nan 0.000 0.217 303 P C 1.664 178.899 177.300 -0.109 0.000 1.148 303 P CA 0.534 63.378 63.100 -0.428 0.000 0.828 303 P CB 0.283 31.218 31.700 -1.275 0.000 0.783 304 I N -1.299 119.242 120.570 -0.048 0.000 2.226 304 I HA -0.177 3.991 4.170 -0.003 0.000 0.245 304 I C 2.043 178.168 176.117 0.014 0.000 1.100 304 I CA 1.655 62.954 61.300 -0.003 0.000 1.374 304 I CB -1.259 36.745 38.000 0.007 0.000 1.057 304 I HN 0.032 nan 8.210 nan 0.000 0.413 305 L N -0.263 120.984 121.223 0.040 0.000 2.558 305 L HA 0.052 4.390 4.340 -0.003 0.000 0.225 305 L C 0.560 177.459 176.870 0.049 0.000 1.128 305 L CA 0.371 55.237 54.840 0.044 0.000 0.868 305 L CB -0.273 41.832 42.059 0.076 0.000 1.006 305 L HN 0.212 nan 8.230 nan 0.000 0.454 306 N N -1.017 117.719 118.700 0.059 0.000 2.651 306 N HA 0.113 4.851 4.740 -0.003 0.000 0.277 306 N C 0.607 176.190 175.510 0.122 0.000 1.787 306 N CA 0.030 53.131 53.050 0.085 0.000 0.818 306 N CB 0.635 39.173 38.487 0.086 0.000 1.316 306 N HN -0.179 nan 8.380 nan 0.000 0.503 307 S N -1.064 114.729 115.700 0.155 0.000 2.348 307 S HA -0.156 4.312 4.470 -0.003 0.000 0.221 307 S C 2.037 176.773 174.600 0.228 0.000 1.033 307 S CA 2.143 60.456 58.200 0.189 0.000 1.010 307 S CB -0.322 63.132 63.200 0.424 0.000 0.891 307 S HN 0.718 nan 8.310 nan 0.000 0.442 308 T N 0.549 115.243 114.554 0.234 0.000 2.833 308 T HA -0.042 4.306 4.350 -0.003 0.000 0.269 308 T C 1.857 176.591 174.700 0.056 0.000 1.054 308 T CA 1.662 63.825 62.100 0.104 0.000 1.135 308 T CB -0.535 68.272 68.868 -0.101 0.000 0.869 308 T HN 0.261 nan 8.240 nan 0.000 0.466 309 S N -0.055 115.693 115.700 0.081 0.000 2.414 309 S HA 0.074 4.543 4.470 -0.003 0.000 0.227 309 S C 0.344 175.008 174.600 0.107 0.000 1.022 309 S CA -0.087 58.159 58.200 0.075 0.000 0.958 309 S CB -0.487 62.767 63.200 0.090 0.000 0.797 309 S HN 0.758 nan 8.310 nan 0.000 0.493 310 W N 4.276 125.538 121.300 -0.063 0.000 2.655 310 W HA 0.272 4.930 4.660 -0.003 0.000 0.333 310 W C 0.378 176.822 176.519 -0.125 0.000 1.382 310 W CA -0.366 56.924 57.345 -0.091 0.000 1.398 310 W CB -0.350 29.022 29.460 -0.147 0.000 1.481 310 W HN -0.112 nan 8.180 nan 0.000 0.526 311 T N 6.046 120.325 114.554 -0.458 0.000 2.779 311 T HA -0.002 4.346 4.350 -0.003 0.000 0.296 311 T C 0.142 174.129 174.700 -1.190 0.000 0.938 311 T CA -0.439 61.296 62.100 -0.609 0.000 1.119 311 T CB 0.164 68.847 68.868 -0.308 0.000 0.891 311 T HN 0.537 nan 8.240 nan 0.000 0.526 312 E N 4.039 123.479 120.200 -1.267 0.000 2.491 312 E HA 0.083 4.431 4.350 -0.003 0.000 0.250 312 E C -0.804 175.330 176.600 -0.776 0.000 1.061 312 E CA 0.112 55.570 56.400 -1.569 0.000 0.942 312 E CB 0.132 29.303 29.700 -0.881 0.000 0.957 312 E HN 0.546 nan 8.360 nan 0.000 0.480 313 S N 5.327 120.709 115.700 -0.530 0.000 2.647 313 S HA 0.505 4.973 4.470 -0.003 0.000 0.300 313 S C -0.915 173.736 174.600 0.084 0.000 1.129 313 S CA -0.741 57.382 58.200 -0.130 0.000 1.029 313 S CB 0.521 63.675 63.200 -0.076 0.000 1.007 313 S HN 0.492 nan 8.310 nan 0.000 0.484 314 L N 3.541 124.769 121.223 0.008 0.000 2.341 314 L HA 0.827 5.165 4.340 -0.003 0.000 0.267 314 L C -0.237 176.573 176.870 -0.099 0.000 1.009 314 L CA -0.723 54.116 54.840 -0.002 0.000 0.819 314 L CB 2.349 44.386 42.059 -0.036 0.000 1.323 314 L HN 0.782 nan 8.230 nan 0.000 0.425 315 S N 1.715 117.324 115.700 -0.152 0.000 2.596 315 S HA 0.695 5.163 4.470 -0.003 0.000 0.270 315 S C -1.623 172.753 174.600 -0.375 0.000 1.155 315 S CA -0.830 57.178 58.200 -0.321 0.000 0.827 315 S CB 2.305 65.266 63.200 -0.398 0.000 1.130 315 S HN 0.411 nan 8.310 nan 0.000 0.467 316 L N 1.803 122.715 121.223 -0.517 0.000 2.381 316 L HA 0.638 4.976 4.340 -0.003 0.000 0.274 316 L C -1.883 174.693 176.870 -0.489 0.000 0.988 316 L CA -0.854 53.737 54.840 -0.415 0.000 0.824 316 L CB 1.125 42.968 42.059 -0.360 0.000 1.263 316 L HN 0.847 nan 8.230 nan 0.000 0.410 317 I N 5.148 125.474 120.570 -0.406 0.000 2.328 317 I HA 0.410 4.578 4.170 -0.003 0.000 0.287 317 I C 0.422 176.337 176.117 -0.337 0.000 1.012 317 I CA -0.173 60.827 61.300 -0.500 0.000 1.195 317 I CB 1.062 38.599 38.000 -0.772 0.000 1.350 317 I HN 0.421 nan 8.210 nan 0.000 0.464 318 R N 7.245 127.523 120.500 -0.370 0.000 2.198 318 R HA 0.609 4.948 4.340 -0.003 0.000 0.339 318 R C -1.404 174.702 176.300 -0.324 0.000 1.020 318 R CA -0.454 55.379 56.100 -0.445 0.000 0.864 318 R CB 0.531 30.424 30.300 -0.678 0.000 1.105 318 R HN 0.631 nan 8.270 nan 0.000 0.463 319 L N 3.514 124.629 121.223 -0.180 0.000 2.329 319 L HA 0.549 4.887 4.340 -0.003 0.000 0.279 319 L C 0.066 176.942 176.870 0.009 0.000 1.014 319 L CA -1.036 53.765 54.840 -0.066 0.000 0.814 319 L CB 1.940 43.991 42.059 -0.014 0.000 1.257 319 L HN 0.657 nan 8.230 nan 0.000 0.424 320 A N 1.947 124.734 122.820 -0.055 0.000 2.366 320 A HA 0.380 4.698 4.320 -0.003 0.000 0.272 320 A C 0.970 178.455 177.584 -0.165 0.000 1.135 320 A CA -0.380 51.522 52.037 -0.225 0.000 0.804 320 A CB 0.946 19.598 19.000 -0.579 0.000 1.064 320 A HN 0.745 nan 8.150 nan 0.000 0.499 321 V N 0.540 120.309 119.914 -0.241 0.000 2.970 321 V HA 0.137 4.256 4.120 -0.003 0.000 0.260 321 V C 0.720 176.744 176.094 -0.116 0.000 1.100 321 V CA 1.031 63.199 62.300 -0.220 0.000 1.122 321 V CB -0.773 30.677 31.823 -0.622 0.000 0.721 321 V HN 0.687 nan 8.190 nan 0.000 0.483 322 R N 1.178 121.619 120.500 -0.099 0.000 2.607 322 R HA 0.438 4.777 4.340 -0.003 0.000 0.278 322 R C -2.929 173.436 176.300 0.108 0.000 1.637 322 R CA -1.691 54.429 56.100 0.033 0.000 1.325 322 R CB 1.396 31.731 30.300 0.058 0.000 1.211 322 R HN 0.309 nan 8.270 nan 0.000 0.565 323 P HA 0.044 nan 4.420 nan 0.000 0.268 323 P C -0.690 176.714 177.300 0.173 0.000 1.205 323 P CA -0.099 63.103 63.100 0.169 0.000 0.771 323 P CB 0.694 32.458 31.700 0.107 0.000 0.858 324 K N 1.167 121.697 120.400 0.216 0.000 2.292 324 K HA 0.420 4.738 4.320 -0.003 0.000 0.257 324 K C -0.140 176.502 176.600 0.070 0.000 0.940 324 K CA -0.487 55.844 56.287 0.074 0.000 0.811 324 K CB 1.049 33.498 32.500 -0.084 0.000 1.120 324 K HN 0.417 nan 8.250 nan 0.000 0.428 325 S N 1.607 117.329 115.700 0.038 0.000 2.585 325 S HA 0.163 4.632 4.470 -0.003 0.000 0.273 325 S C 0.134 174.747 174.600 0.022 0.000 1.339 325 S CA -0.397 57.825 58.200 0.036 0.000 1.028 325 S CB 0.583 63.799 63.200 0.026 0.000 0.906 325 S HN 0.733 nan 8.310 nan 0.000 0.528 326 D N 0.317 120.735 120.400 0.030 0.000 2.708 326 D HA -0.164 4.474 4.640 -0.003 0.000 0.236 326 D C 0.394 176.704 176.300 0.018 0.000 1.146 326 D CA 1.106 55.120 54.000 0.023 0.000 0.662 326 D CB -1.363 39.444 40.800 0.011 0.000 1.059 326 D HN 0.782 nan 8.370 nan 0.000 0.428 327 S N -2.195 113.528 115.700 0.038 0.000 2.561 327 S HA 0.865 5.333 4.470 -0.003 0.000 0.282 327 S C 1.142 175.787 174.600 0.076 0.000 1.123 327 S CA 0.000 58.227 58.200 0.044 0.000 1.011 327 S CB 1.764 64.997 63.200 0.056 0.000 1.244 327 S HN 0.217 nan 8.310 nan 0.000 0.503 328 G N -0.178 108.686 108.800 0.106 0.000 2.694 328 G HA2 0.251 4.209 3.960 -0.003 0.000 0.212 328 G HA3 0.251 4.209 3.960 -0.003 0.000 0.212 328 G C 0.070 175.040 174.900 0.117 0.000 2.030 328 G CA 0.018 45.175 45.100 0.096 0.000 0.731 328 G HN 0.577 nan 8.290 nan 0.000 0.795 329 D N -0.525 119.942 120.400 0.112 0.000 2.310 329 D HA -0.045 4.594 4.640 -0.003 0.000 0.212 329 D C 1.731 178.104 176.300 0.122 0.000 0.965 329 D CA 0.337 54.391 54.000 0.089 0.000 0.879 329 D CB -0.086 40.745 40.800 0.051 0.000 0.921 329 D HN 0.249 nan 8.370 nan 0.000 0.510 330 Y N 2.118 122.464 120.300 0.078 0.000 2.069 330 Y HA -0.344 4.204 4.550 -0.003 0.000 0.278 330 Y C 1.875 177.877 175.900 0.170 0.000 1.175 330 Y CA 1.909 60.102 58.100 0.155 0.000 1.134 330 Y CB -0.294 38.241 38.460 0.125 0.000 0.965 330 Y HN -0.055 nan 8.280 nan 0.000 0.498 331 N N -0.018 118.768 118.700 0.143 0.000 2.058 331 N HA -0.111 4.627 4.740 -0.003 0.000 0.191 331 N C -0.206 175.300 175.510 -0.007 0.000 1.037 331 N CA 1.589 54.666 53.050 0.045 0.000 0.848 331 N CB -0.205 38.358 38.487 0.127 0.000 1.021 331 N HN 0.522 nan 8.380 nan 0.000 0.422 332 Q N -0.475 119.340 119.800 0.024 0.000 2.305 332 Q HA 0.446 4.784 4.340 -0.003 0.000 0.271 332 Q C -1.108 174.878 176.000 -0.025 0.000 1.046 332 Q CA -0.495 55.306 55.803 -0.004 0.000 0.798 332 Q CB 3.150 31.952 28.738 0.107 0.000 1.286 332 Q HN -0.036 nan 8.270 nan 0.000 0.435 333 K N 2.227 122.556 120.400 -0.117 0.000 2.507 333 K HA 0.353 4.671 4.320 -0.003 0.000 0.251 333 K C -2.078 174.444 176.600 -0.129 0.000 0.943 333 K CA -0.624 55.607 56.287 -0.093 0.000 0.794 333 K CB 1.601 34.017 32.500 -0.140 0.000 1.188 333 K HN 0.636 nan 8.250 nan 0.000 0.428 334 Y N 5.424 125.625 120.300 -0.164 0.000 2.331 334 Y HA 0.495 5.044 4.550 -0.002 0.000 0.338 334 Y C -1.114 174.714 175.900 -0.120 0.000 0.976 334 Y CA -0.648 57.340 58.100 -0.187 0.000 1.137 334 Y CB 0.769 39.181 38.460 -0.079 0.000 1.172 334 Y HN 0.451 nan 8.280 nan 0.000 0.478 335 I N 6.066 126.278 120.570 -0.598 0.000 2.418 335 I HA 0.523 4.691 4.170 -0.003 0.000 0.287 335 I C -0.471 175.322 176.117 -0.540 0.000 1.008 335 I CA -0.970 60.085 61.300 -0.408 0.000 1.104 335 I CB 1.814 39.643 38.000 -0.284 0.000 1.264 335 I HN 0.760 nan 8.210 nan 0.000 0.438 336 A N 7.670 130.311 122.820 -0.298 0.000 2.354 336 A HA 0.545 4.863 4.320 -0.003 0.000 0.281 336 A C -0.092 177.391 177.584 -0.168 0.000 1.174 336 A CA -0.402 51.517 52.037 -0.198 0.000 0.828 336 A CB 0.054 19.037 19.000 -0.027 0.000 1.099 336 A HN 0.547 nan 8.150 nan 0.000 0.516 337 I N 3.952 124.410 120.570 -0.187 0.000 2.452 337 I HA 0.094 4.262 4.170 -0.003 0.000 0.287 337 I C 1.069 177.117 176.117 -0.114 0.000 1.079 337 I CA 0.493 61.692 61.300 -0.169 0.000 1.387 337 I CB 0.291 38.174 38.000 -0.194 0.000 1.404 337 I HN 0.727 nan 8.210 nan 0.000 0.522 338 T N 5.248 119.747 114.554 -0.092 0.000 3.045 338 T HA 0.078 4.427 4.350 -0.003 0.000 0.239 338 T C 0.835 175.498 174.700 -0.062 0.000 1.008 338 T CA 0.343 62.402 62.100 -0.068 0.000 1.143 338 T CB 0.212 69.050 68.868 -0.050 0.000 0.894 338 T HN 0.412 nan 8.240 nan 0.000 0.451 339 K N 2.559 122.925 120.400 -0.056 0.000 2.273 339 K HA 0.494 4.813 4.320 -0.003 0.000 0.287 339 K C -1.340 175.238 176.600 -0.036 0.000 1.089 339 K CA -0.135 56.130 56.287 -0.037 0.000 0.909 339 K CB 1.116 33.603 32.500 -0.023 0.000 1.123 339 K HN 0.039 nan 8.250 nan 0.000 0.473 340 V N 2.752 122.650 119.914 -0.026 0.000 2.531 340 V HA 0.180 4.298 4.120 -0.003 0.000 0.301 340 V C -0.573 175.535 176.094 0.023 0.000 1.034 340 V CA -0.856 61.439 62.300 -0.008 0.000 0.865 340 V CB 1.690 33.497 31.823 -0.026 0.000 0.995 340 V HN 0.621 nan 8.190 nan 0.000 0.424 341 E N 4.010 124.243 120.200 0.056 0.000 2.073 341 E HA 0.440 4.789 4.350 -0.003 0.000 0.269 341 E C 0.642 177.327 176.600 0.141 0.000 0.917 341 E CA -0.423 56.027 56.400 0.084 0.000 0.757 341 E CB 0.707 30.455 29.700 0.081 0.000 1.111 341 E HN 0.656 nan 8.360 nan 0.000 0.410 342 R N 3.248 123.835 120.500 0.145 0.000 2.565 342 R HA 0.409 4.747 4.340 -0.003 0.000 0.347 342 R C 1.024 177.504 176.300 0.301 0.000 1.010 342 R CA 0.008 56.229 56.100 0.201 0.000 1.126 342 R CB 0.318 30.672 30.300 0.089 0.000 1.331 342 R HN 0.602 nan 8.270 nan 0.000 0.552 343 G N 3.387 112.337 108.800 0.250 0.000 2.565 343 G HA2 -0.468 3.490 3.960 -0.003 0.000 0.295 343 G HA3 -0.468 3.490 3.960 -0.003 0.000 0.295 343 G C 0.464 175.485 174.900 0.202 0.000 1.165 343 G CA 0.707 45.960 45.100 0.256 0.000 0.977 343 G HN 0.439 nan 8.290 nan 0.000 0.546 344 K N 0.009 120.534 120.400 0.208 0.000 2.358 344 K HA 0.382 4.701 4.320 -0.003 0.000 0.197 344 K C 0.007 176.558 176.600 -0.083 0.000 1.025 344 K CA -0.241 56.066 56.287 0.033 0.000 1.104 344 K CB 0.414 32.892 32.500 -0.036 0.000 0.855 344 K HN 0.432 nan 8.250 nan 0.000 0.531 345 Y N 2.088 122.438 120.300 0.084 0.000 2.309 345 Y HA 0.033 4.581 4.550 -0.003 0.000 0.327 345 Y C 1.090 177.002 175.900 0.018 0.000 1.172 345 Y CA -0.379 57.741 58.100 0.033 0.000 1.280 345 Y CB 1.113 39.503 38.460 -0.118 0.000 1.234 345 Y HN -0.036 nan 8.280 nan 0.000 0.512 346 D N 1.331 121.824 120.400 0.154 0.000 2.097 346 D HA -0.050 4.589 4.640 -0.003 0.000 0.197 346 D C -0.139 176.156 176.300 -0.008 0.000 0.984 346 D CA 1.660 55.718 54.000 0.095 0.000 0.826 346 D CB 0.242 41.161 40.800 0.200 0.000 0.973 346 D HN 0.471 nan 8.370 nan 0.000 0.460 347 K N -0.726 119.652 120.400 -0.036 0.000 2.426 347 K HA 0.564 4.882 4.320 -0.003 0.000 0.251 347 K C -1.118 175.508 176.600 0.044 0.000 0.941 347 K CA -0.904 55.320 56.287 -0.104 0.000 0.808 347 K CB 3.478 35.742 32.500 -0.394 0.000 1.265 347 K HN -0.152 nan 8.250 nan 0.000 0.432 348 V N -1.363 118.563 119.914 0.019 0.000 3.040 348 V HA 0.778 4.896 4.120 -0.003 0.000 0.312 348 V C -0.844 175.343 176.094 0.155 0.000 1.115 348 V CA -0.927 61.347 62.300 -0.044 0.000 0.998 348 V CB 2.045 33.693 31.823 -0.291 0.000 1.042 348 V HN 0.911 nan 8.190 nan 0.000 0.433 349 M N 2.927 122.599 119.600 0.119 0.000 2.471 349 M HA 0.554 5.032 4.480 -0.003 0.000 0.284 349 M C -3.150 173.211 176.300 0.103 0.000 1.203 349 M CA -1.460 53.910 55.300 0.117 0.000 0.915 349 M CB 3.111 35.722 32.600 0.018 0.000 1.734 349 M HN 0.645 nan 8.290 nan 0.000 0.485 350 P HA 0.087 nan 4.420 nan 0.000 0.271 350 P C -1.775 175.670 177.300 0.241 0.000 1.216 350 P CA 0.364 63.572 63.100 0.179 0.000 0.776 350 P CB 0.178 31.954 31.700 0.126 0.000 0.881 351 Y N 1.853 122.205 120.300 0.087 0.000 2.520 351 Y HA 0.477 5.025 4.550 -0.003 0.000 0.339 351 Y C -0.116 175.825 175.900 0.069 0.000 1.113 351 Y CA -0.318 57.795 58.100 0.022 0.000 1.255 351 Y CB 0.681 39.103 38.460 -0.064 0.000 1.099 351 Y HN 0.791 nan 8.280 nan 0.000 0.628 352 G N 3.007 111.867 108.800 0.099 0.000 2.339 352 G HA2 0.092 4.051 3.960 -0.003 0.000 0.302 352 G HA3 0.092 4.051 3.960 -0.003 0.000 0.302 352 G C -3.141 171.796 174.900 0.060 0.000 1.425 352 G CA -0.893 44.207 45.100 0.001 0.000 0.899 352 G HN 0.054 nan 8.290 nan 0.000 0.619 353 P HA 0.157 nan 4.420 nan 0.000 0.220 353 P C 0.716 178.110 177.300 0.156 0.000 1.154 353 P CA 1.302 64.437 63.100 0.059 0.000 0.830 353 P CB 0.382 32.094 31.700 0.019 0.000 0.803 354 S N -2.428 113.386 115.700 0.191 0.000 2.547 354 S HA 0.734 5.202 4.470 -0.003 0.000 0.270 354 S C -0.342 174.377 174.600 0.200 0.000 1.150 354 S CA -0.446 57.887 58.200 0.222 0.000 0.850 354 S CB 1.669 65.014 63.200 0.241 0.000 1.118 354 S HN 0.213 nan 8.310 nan 0.000 0.461 355 G N 0.435 109.313 108.800 0.130 0.000 3.251 355 G HA2 0.848 4.806 3.960 -0.003 0.000 0.248 355 G HA3 0.848 4.806 3.960 -0.003 0.000 0.248 355 G C -0.669 174.286 174.900 0.091 0.000 1.320 355 G CA -0.775 44.368 45.100 0.071 0.000 0.982 355 G HN 1.434 nan 8.290 nan 0.000 0.575 356 I N -2.657 117.962 120.570 0.081 0.000 3.108 356 I HA 0.756 4.924 4.170 -0.003 0.000 0.312 356 I C -0.827 175.352 176.117 0.104 0.000 1.095 356 I CA -1.307 60.066 61.300 0.122 0.000 1.000 356 I CB 2.655 40.738 38.000 0.137 0.000 1.229 356 I HN 0.568 nan 8.210 nan 0.000 0.454 357 K N 2.227 122.701 120.400 0.123 0.000 2.221 357 K HA 0.541 4.859 4.320 -0.003 0.000 0.258 357 K C -1.325 175.362 176.600 0.145 0.000 0.944 357 K CA -0.685 55.672 56.287 0.116 0.000 0.823 357 K CB 2.000 34.596 32.500 0.159 0.000 1.113 357 K HN 0.747 nan 8.250 nan 0.000 0.431 358 Q N 2.393 122.284 119.800 0.152 0.000 2.347 358 Q HA 0.260 4.598 4.340 -0.003 0.000 0.265 358 Q C 0.135 176.187 176.000 0.086 0.000 1.024 358 Q CA -0.308 55.574 55.803 0.131 0.000 0.731 358 Q CB 1.826 30.668 28.738 0.174 0.000 1.245 358 Q HN 1.097 nan 8.270 nan 0.000 0.472 359 G N 3.806 112.654 108.800 0.080 0.000 2.620 359 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.315 359 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.315 359 G C 0.076 175.034 174.900 0.097 0.000 1.179 359 G CA 0.739 45.881 45.100 0.069 0.000 0.971 359 G HN 0.635 nan 8.290 nan 0.000 0.544 360 D N 1.016 121.396 120.400 -0.032 0.000 2.538 360 D HA 0.429 5.067 4.640 -0.003 0.000 0.231 360 D C 0.097 176.153 176.300 -0.407 0.000 1.229 360 D CA 0.429 54.283 54.000 -0.243 0.000 0.828 360 D CB 0.708 41.404 40.800 -0.174 0.000 1.035 360 D HN 0.356 nan 8.370 nan 0.000 0.495 361 T N 0.975 115.360 114.554 -0.283 0.000 2.758 361 T HA 0.439 4.787 4.350 -0.003 0.000 0.285 361 T C 0.136 174.601 174.700 -0.391 0.000 0.981 361 T CA -0.505 61.377 62.100 -0.363 0.000 0.965 361 T CB 1.070 69.784 68.868 -0.257 0.000 0.927 361 T HN -0.039 nan 8.240 nan 0.000 0.448 362 L N 3.758 124.695 121.223 -0.475 0.000 2.307 362 L HA 0.498 4.837 4.340 -0.003 0.000 0.282 362 L C -0.936 175.721 176.870 -0.355 0.000 1.051 362 L CA -0.901 53.736 54.840 -0.338 0.000 0.804 362 L CB 0.677 42.584 42.059 -0.254 0.000 1.197 362 L HN 0.645 nan 8.230 nan 0.000 0.431 363 Y N 2.523 122.768 120.300 -0.091 0.000 2.376 363 Y HA 0.417 4.966 4.550 -0.002 0.000 0.326 363 Y C -0.356 175.524 175.900 -0.033 0.000 0.970 363 Y CA -0.471 57.644 58.100 0.025 0.000 1.248 363 Y CB 1.022 39.504 38.460 0.035 0.000 1.117 363 Y HN 0.297 nan 8.280 nan 0.000 0.476 364 F N 5.320 125.418 119.950 0.247 0.000 2.385 364 F HA 0.448 4.973 4.527 -0.003 0.000 0.336 364 F C -1.929 174.019 175.800 0.246 0.000 1.100 364 F CA -2.502 55.635 58.000 0.229 0.000 1.116 364 F CB 0.881 39.992 39.000 0.186 0.000 1.166 364 F HN 0.275 nan 8.300 nan 0.000 0.511 365 P HA 0.320 nan 4.420 nan 0.000 0.271 365 P C -1.099 176.415 177.300 0.358 0.000 1.216 365 P CA 0.048 63.354 63.100 0.343 0.000 0.776 365 P CB 1.409 33.244 31.700 0.225 0.000 0.881 366 A N 2.290 125.326 122.820 0.360 0.000 2.568 366 A HA 0.725 5.043 4.320 -0.003 0.000 0.291 366 A C -1.532 176.280 177.584 0.380 0.000 1.159 366 A CA -0.633 51.624 52.037 0.368 0.000 0.679 366 A CB 1.700 20.949 19.000 0.415 0.000 1.285 366 A HN 0.428 nan 8.150 nan 0.000 0.428 367 V N -0.417 119.657 119.914 0.267 0.000 2.888 367 V HA 0.784 4.903 4.120 -0.003 0.000 0.309 367 V C 0.014 175.964 176.094 -0.240 0.000 1.114 367 V CA 0.419 62.761 62.300 0.070 0.000 0.940 367 V CB 1.976 33.689 31.823 -0.183 0.000 1.021 367 V HN 1.837 nan 8.190 nan 0.000 0.426 368 G N 4.416 112.944 108.800 -0.453 0.000 2.371 368 G HA2 0.644 4.602 3.960 -0.003 0.000 0.326 368 G HA3 0.644 4.602 3.960 -0.003 0.000 0.326 368 G C -1.162 173.610 174.900 -0.213 0.000 1.127 368 G CA -0.529 44.118 45.100 -0.756 0.000 0.885 368 G HN 0.590 nan 8.290 nan 0.000 0.477 369 F N 1.312 121.188 119.950 -0.123 0.000 2.391 369 F HA 0.443 4.969 4.527 -0.003 0.000 0.359 369 F C 0.111 175.986 175.800 0.124 0.000 1.122 369 F CA -0.789 57.134 58.000 -0.129 0.000 1.120 369 F CB 1.848 40.487 39.000 -0.602 0.000 1.142 369 F HN 0.220 nan 8.300 nan 0.000 0.483 370 L N 7.113 128.561 121.223 0.376 0.000 2.362 370 L HA 0.654 4.992 4.340 -0.003 0.000 0.275 370 L C -2.645 174.431 176.870 0.345 0.000 0.998 370 L CA -2.626 52.372 54.840 0.263 0.000 0.820 370 L CB 1.611 43.694 42.059 0.039 0.000 1.270 370 L HN 0.180 nan 8.230 nan 0.000 0.415 371 P HA 0.172 nan 4.420 nan 0.000 0.265 371 P C 0.158 177.469 177.300 0.020 0.000 1.193 371 P CA 0.045 63.198 63.100 0.088 0.000 0.765 371 P CB 0.535 32.252 31.700 0.030 0.000 0.823 372 R N 1.460 121.908 120.500 -0.087 0.000 2.117 372 R HA -0.154 4.184 4.340 -0.003 0.000 0.243 372 R C 1.991 178.323 176.300 0.054 0.000 1.143 372 R CA 2.395 58.483 56.100 -0.021 0.000 0.968 372 R CB -1.107 29.139 30.300 -0.089 0.000 0.863 372 R HN 0.639 nan 8.270 nan 0.000 0.444 373 T N -1.591 112.945 114.554 -0.030 0.000 2.867 373 T HA -0.105 4.244 4.350 -0.003 0.000 0.268 373 T C 1.461 176.182 174.700 0.036 0.000 1.057 373 T CA 1.136 63.232 62.100 -0.006 0.000 1.136 373 T CB -0.073 68.765 68.868 -0.051 0.000 0.874 373 T HN 0.370 nan 8.240 nan 0.000 0.466 374 E N 0.058 120.289 120.200 0.052 0.000 2.478 374 E HA 0.177 4.526 4.350 -0.003 0.000 0.194 374 E C -0.157 176.510 176.600 0.110 0.000 1.045 374 E CA -0.387 56.048 56.400 0.057 0.000 0.868 374 E CB -0.025 29.697 29.700 0.036 0.000 0.885 374 E HN 0.521 nan 8.360 nan 0.000 0.505 375 F N 2.784 122.733 119.950 -0.002 0.000 2.487 375 F HA 0.079 4.604 4.527 -0.003 0.000 0.364 375 F C 0.138 175.981 175.800 0.072 0.000 1.126 375 F CA -0.520 57.499 58.000 0.031 0.000 1.135 375 F CB 0.297 39.318 39.000 0.035 0.000 1.127 375 F HN -0.245 nan 8.300 nan 0.000 0.559 376 Q N 6.004 125.603 119.800 -0.335 0.000 2.323 376 Q HA 0.283 4.622 4.340 -0.003 0.000 0.257 376 Q C -1.714 173.998 176.000 -0.481 0.000 1.022 376 Q CA 0.330 55.953 55.803 -0.300 0.000 0.919 376 Q CB 0.372 29.020 28.738 -0.150 0.000 1.220 376 Q HN 0.678 nan 8.270 nan 0.000 0.427 377 Y N 2.413 122.423 120.300 -0.483 0.000 2.424 377 Y HA 0.334 4.883 4.550 -0.002 0.000 0.323 377 Y C -1.309 174.500 175.900 -0.151 0.000 1.174 377 Y CA -0.906 56.969 58.100 -0.375 0.000 1.060 377 Y CB 1.455 39.597 38.460 -0.530 0.000 1.314 377 Y HN 0.527 nan 8.280 nan 0.000 0.439 378 N N 5.107 123.521 118.700 -0.477 0.000 2.414 378 N HA 0.084 4.823 4.740 -0.003 0.000 0.256 378 N C -0.196 175.191 175.510 -0.204 0.000 1.029 378 N CA -0.076 52.818 53.050 -0.261 0.000 0.948 378 N CB 1.519 39.859 38.487 -0.245 0.000 1.102 378 N HN 0.797 nan 8.380 nan 0.000 0.496 379 D N 0.474 120.911 120.400 0.062 0.000 2.309 379 D HA -0.118 4.520 4.640 -0.003 0.000 0.212 379 D C 1.526 177.863 176.300 0.061 0.000 0.968 379 D CA 1.076 55.172 54.000 0.159 0.000 0.882 379 D CB 0.138 41.011 40.800 0.120 0.000 0.918 379 D HN 0.510 nan 8.370 nan 0.000 0.503 380 S N 0.268 115.957 115.700 -0.017 0.000 2.423 380 S HA -0.098 4.370 4.470 -0.003 0.000 0.231 380 S C 1.474 176.052 174.600 -0.037 0.000 1.014 380 S CA 0.504 58.685 58.200 -0.032 0.000 0.965 380 S CB -0.157 63.015 63.200 -0.047 0.000 0.785 380 S HN 0.181 nan 8.310 nan 0.000 0.495 381 N N 0.743 119.397 118.700 -0.078 0.000 2.521 381 N HA 0.083 4.821 4.740 -0.003 0.000 0.188 381 N C -0.099 175.456 175.510 0.076 0.000 1.146 381 N CA 0.140 53.157 53.050 -0.055 0.000 0.893 381 N CB -0.380 37.991 38.487 -0.194 0.000 0.975 381 N HN 0.414 nan 8.380 nan 0.000 0.451 382 c N 4.149 122.819 118.600 0.116 0.000 2.349 382 c HA 0.248 4.816 4.570 -0.003 0.000 0.348 382 c C -1.968 172.124 174.090 0.003 0.000 1.223 382 c CA -1.683 54.720 56.329 0.124 0.000 1.746 382 c CB -0.166 42.411 42.510 0.111 0.000 2.360 382 c HN 0.209 nan 8.230 nan 0.000 0.533 383 P HA 0.130 nan 4.420 nan 0.000 0.260 383 P C 0.303 177.537 177.300 -0.110 0.000 1.651 383 P CA 0.414 63.502 63.100 -0.020 0.000 1.139 383 P CB -0.341 31.412 31.700 0.089 0.000 1.756 384 I N -1.014 119.477 120.570 -0.133 0.000 3.974 384 I HA 0.141 4.309 4.170 -0.003 0.000 0.334 384 I C 0.755 176.771 176.117 -0.168 0.000 1.437 384 I CA -0.287 60.922 61.300 -0.151 0.000 1.113 384 I CB -0.037 37.882 38.000 -0.135 0.000 1.063 384 I HN -0.109 nan 8.210 nan 0.000 0.400 385 I N 1.336 121.751 120.570 -0.259 0.000 2.761 385 I HA -0.068 4.101 4.170 -0.003 0.000 0.261 385 I C 1.171 176.987 176.117 -0.501 0.000 1.198 385 I CA 1.128 62.184 61.300 -0.406 0.000 1.482 385 I CB -1.917 35.761 38.000 -0.538 0.000 1.100 385 I HN 0.428 nan 8.210 nan 0.000 0.445 386 H N -0.897 118.147 119.070 -0.045 0.000 2.469 386 H HA 0.367 4.921 4.556 -0.003 0.000 0.286 386 H C -0.291 175.000 175.328 -0.062 0.000 1.106 386 H CA -0.257 55.763 56.048 -0.046 0.000 1.055 386 H CB 0.131 29.878 29.762 -0.026 0.000 1.618 386 H HN 0.086 nan 8.280 nan 0.000 0.559 387 c N 1.307 119.884 118.600 -0.038 0.000 2.534 387 c HA 0.176 4.745 4.570 -0.003 0.000 0.309 387 c C 1.466 175.473 174.090 -0.139 0.000 1.072 387 c CA -0.986 55.304 56.329 -0.065 0.000 1.441 387 c CB 0.805 43.280 42.510 -0.058 0.000 1.906 387 c HN 0.642 nan 8.230 nan 0.000 0.429 388 K N 1.046 121.296 120.400 -0.249 0.000 2.113 388 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 388 K C 0.071 176.407 176.600 -0.441 0.000 1.047 388 K CA 1.771 57.782 56.287 -0.460 0.000 0.928 388 K CB -0.003 31.994 32.500 -0.838 0.000 0.716 388 K HN 0.703 nan 8.250 nan 0.000 0.446 389 Y N 0.088 120.375 120.300 -0.021 0.000 2.774 389 Y HA 0.284 4.832 4.550 -0.003 0.000 0.305 389 Y C -0.206 175.671 175.900 -0.039 0.000 1.067 389 Y CA -0.548 57.538 58.100 -0.024 0.000 1.304 389 Y CB 0.603 39.056 38.460 -0.013 0.000 1.209 389 Y HN -0.229 nan 8.280 nan 0.000 0.543 390 S N 0.784 116.503 115.700 0.030 0.000 2.503 390 S HA 0.554 5.022 4.470 -0.003 0.000 0.301 390 S C -0.275 174.300 174.600 -0.042 0.000 1.087 390 S CA -1.015 57.165 58.200 -0.033 0.000 1.042 390 S CB 1.656 64.792 63.200 -0.107 0.000 1.043 390 S HN 0.172 nan 8.310 nan 0.000 0.489 391 K N 1.003 121.375 120.400 -0.047 0.000 2.156 391 K HA 0.572 4.890 4.320 -0.003 0.000 0.250 391 K C 0.967 177.537 176.600 -0.051 0.000 0.955 391 K CA -0.750 55.516 56.287 -0.035 0.000 0.855 391 K CB 1.274 33.766 32.500 -0.013 0.000 1.101 391 K HN 0.582 nan 8.250 nan 0.000 0.434 392 A N 1.933 124.736 122.820 -0.028 0.000 1.940 392 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 392 A C 1.886 179.484 177.584 0.023 0.000 1.176 392 A CA 1.933 53.966 52.037 -0.007 0.000 0.631 392 A CB -0.654 18.350 19.000 0.007 0.000 0.814 392 A HN 0.933 nan 8.150 nan 0.000 0.446 393 E N -0.228 119.983 120.200 0.018 0.000 2.268 393 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 393 E C 1.312 177.919 176.600 0.013 0.000 0.995 393 E CA 1.113 57.532 56.400 0.032 0.000 0.836 393 E CB -0.422 29.293 29.700 0.024 0.000 0.763 393 E HN 0.492 nan 8.360 nan 0.000 0.491 394 N N 1.134 119.818 118.700 -0.027 0.000 2.120 394 N HA -0.128 4.610 4.740 -0.003 0.000 0.188 394 N C 1.722 177.211 175.510 -0.035 0.000 1.024 394 N CA 1.470 54.487 53.050 -0.054 0.000 0.852 394 N CB -0.808 37.601 38.487 -0.131 0.000 1.003 394 N HN 0.301 nan 8.380 nan 0.000 0.424 395 c N 0.714 119.291 118.600 -0.038 0.000 2.413 395 c HA -0.094 4.474 4.570 -0.003 0.000 0.277 395 c C 2.749 176.832 174.090 -0.012 0.000 1.228 395 c CA 0.578 56.962 56.329 0.092 0.000 1.731 395 c CB -0.977 41.640 42.510 0.178 0.000 2.042 395 c HN 0.507 nan 8.230 nan 0.000 0.468 396 R N 0.676 121.098 120.500 -0.129 0.000 2.070 396 R HA -0.116 4.222 4.340 -0.003 0.000 0.233 396 R C 2.146 178.417 176.300 -0.048 0.000 1.137 396 R CA 1.622 57.639 56.100 -0.138 0.000 0.945 396 R CB -0.466 29.828 30.300 -0.009 0.000 0.845 396 R HN 0.497 nan 8.270 nan 0.000 0.430 397 L N 0.899 122.117 121.223 -0.007 0.000 2.079 397 L HA -0.156 4.183 4.340 -0.003 0.000 0.210 397 L C 2.280 179.153 176.870 0.004 0.000 1.081 397 L CA 1.714 56.553 54.840 -0.002 0.000 0.752 397 L CB -0.435 41.632 42.059 0.013 0.000 0.896 397 L HN 0.399 nan 8.230 nan 0.000 0.433 398 S N -1.698 114.034 115.700 0.053 0.000 2.701 398 S HA 0.036 4.505 4.470 -0.003 0.000 0.220 398 S C 1.590 176.231 174.600 0.069 0.000 0.954 398 S CA 0.025 58.294 58.200 0.115 0.000 0.936 398 S CB 0.037 63.397 63.200 0.265 0.000 0.777 398 S HN 0.243 nan 8.310 nan 0.000 0.518 399 M N 1.644 121.216 119.600 -0.045 0.000 2.595 399 M HA 0.271 4.750 4.480 -0.003 0.000 0.248 399 M C 1.101 177.291 176.300 -0.184 0.000 1.119 399 M CA 0.135 55.349 55.300 -0.143 0.000 1.079 399 M CB -0.757 31.633 32.600 -0.350 0.000 1.472 399 M HN 0.520 nan 8.290 nan 0.000 0.501 400 G N -1.055 107.652 108.800 -0.155 0.000 2.537 400 G HA2 0.440 4.398 3.960 -0.003 0.000 0.323 400 G HA3 0.440 4.398 3.960 -0.003 0.000 0.323 400 G C 0.662 175.402 174.900 -0.266 0.000 1.207 400 G CA -0.639 44.344 45.100 -0.194 0.000 0.976 400 G HN -0.058 nan 8.290 nan 0.000 0.487 401 V N 0.508 120.142 119.914 -0.467 0.000 2.626 401 V HA -0.026 4.092 4.120 -0.003 0.000 0.252 401 V C 1.031 176.926 176.094 -0.332 0.000 1.067 401 V CA 2.159 63.943 62.300 -0.861 0.000 1.081 401 V CB -1.039 30.075 31.823 -1.182 0.000 0.686 401 V HN 0.869 nan 8.190 nan 0.000 0.468 402 N N -2.906 115.692 118.700 -0.169 0.000 2.647 402 N HA 0.163 4.901 4.740 -0.003 0.000 0.266 402 N C 0.685 176.176 175.510 -0.032 0.000 1.373 402 N CA 0.013 53.039 53.050 -0.040 0.000 0.807 402 N CB 1.158 39.639 38.487 -0.010 0.000 1.513 402 N HN -0.121 nan 8.380 nan 0.000 0.505 403 S N -0.474 115.225 115.700 -0.001 0.000 2.442 403 S HA -0.090 4.379 4.470 -0.003 0.000 0.236 403 S C 0.528 175.119 174.600 -0.015 0.000 1.007 403 S CA 0.829 59.028 58.200 -0.003 0.000 0.965 403 S CB -0.430 62.777 63.200 0.012 0.000 0.773 403 S HN 0.632 nan 8.310 nan 0.000 0.504 404 K N 2.082 122.473 120.400 -0.016 0.000 2.646 404 K HA 0.237 4.556 4.320 -0.003 0.000 0.206 404 K C -0.240 176.347 176.600 -0.022 0.000 1.069 404 K CA -0.101 56.175 56.287 -0.018 0.000 1.067 404 K CB 1.068 33.564 32.500 -0.007 0.000 0.807 404 K HN 0.473 nan 8.250 nan 0.000 0.482 405 S N -0.444 115.237 115.700 -0.033 0.000 2.580 405 S HA 0.096 4.564 4.470 -0.003 0.000 0.274 405 S C 1.043 175.628 174.600 -0.024 0.000 1.329 405 S CA -0.657 57.532 58.200 -0.019 0.000 1.036 405 S CB 1.203 64.377 63.200 -0.043 0.000 0.919 405 S HN 0.268 nan 8.310 nan 0.000 0.515 406 H N 1.839 120.845 119.070 -0.106 0.000 2.270 406 H HA -0.036 4.518 4.556 -0.003 0.000 0.299 406 H C -0.366 174.810 175.328 -0.253 0.000 1.077 406 H CA 1.554 57.460 56.048 -0.238 0.000 1.294 406 H CB -0.154 29.362 29.762 -0.410 0.000 1.371 406 H HN 0.736 nan 8.280 nan 0.000 0.491 407 Y N 0.143 120.553 120.300 0.184 0.000 2.376 407 Y HA 0.235 4.784 4.550 -0.003 0.000 0.325 407 Y C 0.552 176.423 175.900 -0.049 0.000 1.199 407 Y CA -1.071 57.101 58.100 0.121 0.000 1.206 407 Y CB 0.790 39.410 38.460 0.265 0.000 1.229 407 Y HN 0.079 nan 8.280 nan 0.000 0.480 408 I N 0.283 120.883 120.570 0.049 0.000 2.566 408 I HA 0.570 4.738 4.170 -0.003 0.000 0.303 408 I C -1.241 174.791 176.117 -0.142 0.000 0.983 408 I CA -0.793 60.401 61.300 -0.176 0.000 1.235 408 I CB 0.960 38.636 38.000 -0.540 0.000 1.386 408 I HN 0.370 nan 8.210 nan 0.000 0.494 409 L N 4.153 125.243 121.223 -0.222 0.000 2.317 409 L HA 0.688 5.026 4.340 -0.003 0.000 0.281 409 L C -0.255 176.552 176.870 -0.105 0.000 1.024 409 L CA -0.736 53.949 54.840 -0.259 0.000 0.810 409 L CB 1.554 43.406 42.059 -0.344 0.000 1.240 409 L HN 0.674 nan 8.230 nan 0.000 0.427 410 R N 1.446 121.929 120.500 -0.028 0.000 2.532 410 R HA 0.423 4.762 4.340 -0.003 0.000 0.297 410 R C -0.760 175.613 176.300 0.122 0.000 0.984 410 R CA -0.199 55.965 56.100 0.106 0.000 0.884 410 R CB 1.909 32.376 30.300 0.278 0.000 1.182 410 R HN 0.629 nan 8.270 nan 0.000 0.442 411 S N 1.256 117.050 115.700 0.155 0.000 2.600 411 S HA 0.750 5.218 4.470 -0.003 0.000 0.265 411 S C 0.016 174.727 174.600 0.184 0.000 1.325 411 S CA 0.630 58.957 58.200 0.213 0.000 1.002 411 S CB 1.228 64.574 63.200 0.243 0.000 0.921 411 S HN 0.825 nan 8.310 nan 0.000 0.554 412 G N 0.090 109.011 108.800 0.201 0.000 2.341 412 G HA2 0.443 4.402 3.960 -0.003 0.000 0.299 412 G HA3 0.443 4.402 3.960 -0.003 0.000 0.299 412 G C -2.128 172.816 174.900 0.074 0.000 1.274 412 G CA -0.880 44.193 45.100 -0.044 0.000 0.853 412 G HN 0.602 nan 8.290 nan 0.000 0.493 413 L N -0.034 121.132 121.223 -0.095 0.000 2.342 413 L HA 0.660 4.998 4.340 -0.003 0.000 0.271 413 L C -0.535 176.415 176.870 0.133 0.000 1.008 413 L CA -0.867 54.052 54.840 0.133 0.000 0.818 413 L CB 2.130 44.307 42.059 0.197 0.000 1.296 413 L HN 0.313 nan 8.230 nan 0.000 0.427 414 L N 3.112 124.520 121.223 0.308 0.000 2.287 414 L HA 0.439 4.777 4.340 -0.003 0.000 0.287 414 L C -0.090 176.947 176.870 0.280 0.000 1.022 414 L CA -0.330 54.686 54.840 0.293 0.000 0.814 414 L CB 1.533 43.755 42.059 0.271 0.000 1.217 414 L HN 0.500 nan 8.230 nan 0.000 0.420 415 K N 4.079 124.570 120.400 0.153 0.000 2.156 415 K HA 0.295 4.614 4.320 -0.003 0.000 0.271 415 K C -1.734 174.891 176.600 0.041 0.000 0.995 415 K CA -0.436 55.817 56.287 -0.057 0.000 0.890 415 K CB 1.257 33.708 32.500 -0.082 0.000 1.073 415 K HN 0.598 nan 8.250 nan 0.000 0.454 416 Y N 4.511 124.684 120.300 -0.211 0.000 2.373 416 Y HA 0.200 4.748 4.550 -0.003 0.000 0.327 416 Y C -1.092 174.663 175.900 -0.241 0.000 1.036 416 Y CA -1.147 56.862 58.100 -0.151 0.000 1.265 416 Y CB 1.010 39.444 38.460 -0.043 0.000 1.108 416 Y HN 0.595 nan 8.280 nan 0.000 0.471 417 N N 6.367 124.895 118.700 -0.286 0.000 2.406 417 N HA 0.171 4.909 4.740 -0.003 0.000 0.251 417 N C 0.311 175.514 175.510 -0.511 0.000 1.069 417 N CA 0.055 52.880 53.050 -0.375 0.000 0.947 417 N CB 1.083 39.457 38.487 -0.187 0.000 1.111 417 N HN 0.958 nan 8.380 nan 0.000 0.497 418 L N 1.829 122.667 121.223 -0.642 0.000 2.376 418 L HA -0.043 4.295 4.340 -0.003 0.000 0.219 418 L C 1.942 178.644 176.870 -0.280 0.000 1.133 418 L CA 0.407 54.907 54.840 -0.567 0.000 0.816 418 L CB -0.120 41.563 42.059 -0.626 0.000 0.933 418 L HN 0.458 nan 8.230 nan 0.000 0.449 419 S N 0.266 115.838 115.700 -0.215 0.000 2.400 419 S HA -0.066 4.402 4.470 -0.003 0.000 0.232 419 S C 1.018 175.570 174.600 -0.081 0.000 1.025 419 S CA 0.810 58.940 58.200 -0.117 0.000 0.993 419 S CB -0.283 62.863 63.200 -0.091 0.000 0.808 419 S HN 0.262 nan 8.310 nan 0.000 0.478 420 L N 2.116 123.287 121.223 -0.086 0.000 2.375 420 L HA 0.312 4.651 4.340 -0.003 0.000 0.276 420 L C 1.221 178.068 176.870 -0.038 0.000 1.162 420 L CA -0.549 54.263 54.840 -0.046 0.000 0.991 420 L CB 0.063 42.105 42.059 -0.028 0.000 1.315 420 L HN 0.109 nan 8.230 nan 0.000 0.431 421 G N 1.500 110.283 108.800 -0.028 0.000 3.374 421 G HA2 0.308 4.266 3.960 -0.003 0.000 0.252 421 G HA3 0.308 4.266 3.960 -0.003 0.000 0.252 421 G C 0.710 175.613 174.900 0.005 0.000 1.326 421 G CA 0.405 45.494 45.100 -0.018 0.000 1.133 421 G HN 0.731 nan 8.290 nan 0.000 0.528 422 G N -0.601 108.205 108.800 0.011 0.000 3.306 422 G HA2 0.221 4.179 3.960 -0.003 0.000 0.202 422 G HA3 0.221 4.179 3.960 -0.003 0.000 0.202 422 G C -0.599 174.317 174.900 0.027 0.000 1.673 422 G CA -0.275 44.835 45.100 0.017 0.000 0.776 422 G HN 0.146 nan 8.290 nan 0.000 0.740 423 D N 0.852 121.264 120.400 0.021 0.000 2.383 423 D HA 0.125 4.763 4.640 -0.003 0.000 0.252 423 D C 0.039 176.361 176.300 0.038 0.000 1.166 423 D CA -0.104 53.906 54.000 0.015 0.000 0.879 423 D CB 1.274 42.075 40.800 0.002 0.000 1.164 423 D HN 0.136 nan 8.370 nan 0.000 0.462 424 I N 4.682 125.267 120.570 0.024 0.000 2.668 424 I HA 0.049 4.217 4.170 -0.003 0.000 0.285 424 I C -0.277 175.817 176.117 -0.038 0.000 1.168 424 I CA 0.332 61.644 61.300 0.019 0.000 1.424 424 I CB 0.250 38.133 38.000 -0.194 0.000 1.377 424 I HN 0.321 nan 8.210 nan 0.000 0.560 425 I N 8.160 128.753 120.570 0.039 0.000 2.512 425 I HA 0.391 4.559 4.170 -0.003 0.000 0.287 425 I C -1.645 174.498 176.117 0.043 0.000 1.069 425 I CA -0.705 60.605 61.300 0.017 0.000 1.056 425 I CB 1.203 39.226 38.000 0.039 0.000 1.229 425 I HN 0.488 nan 8.210 nan 0.000 0.429 426 L N 6.883 128.099 121.223 -0.011 0.000 2.317 426 L HA 0.543 4.881 4.340 -0.003 0.000 0.281 426 L C -0.462 176.449 176.870 0.069 0.000 1.024 426 L CA -0.558 54.294 54.840 0.020 0.000 0.810 426 L CB 1.705 43.741 42.059 -0.039 0.000 1.240 426 L HN 0.624 nan 8.230 nan 0.000 0.427 427 Q N 2.509 122.369 119.800 0.100 0.000 2.330 427 Q HA 0.362 4.700 4.340 -0.003 0.000 0.269 427 Q C -1.490 174.622 176.000 0.188 0.000 1.022 427 Q CA -0.718 55.163 55.803 0.131 0.000 0.796 427 Q CB 2.236 31.032 28.738 0.096 0.000 1.271 427 Q HN 0.499 nan 8.270 nan 0.000 0.450 428 F N 4.837 124.829 119.950 0.069 0.000 2.412 428 F HA 0.483 5.009 4.527 -0.002 0.000 0.348 428 F C -0.942 174.898 175.800 0.068 0.000 1.102 428 F CA -0.307 57.730 58.000 0.061 0.000 1.196 428 F CB 0.575 39.589 39.000 0.023 0.000 1.144 428 F HN 0.455 nan 8.300 nan 0.000 0.541 429 I N 6.011 126.108 120.570 -0.789 0.000 2.410 429 I HA 0.195 4.363 4.170 -0.003 0.000 0.286 429 I C -0.728 174.831 176.117 -0.929 0.000 1.009 429 I CA -0.775 60.181 61.300 -0.574 0.000 1.111 429 I CB 1.685 39.549 38.000 -0.227 0.000 1.262 429 I HN 0.611 nan 8.210 nan 0.000 0.443 430 E N 7.178 127.032 120.200 -0.577 0.000 2.354 430 E HA 0.324 4.672 4.350 -0.003 0.000 0.269 430 E C -0.286 176.214 176.600 -0.167 0.000 1.036 430 E CA -0.606 55.605 56.400 -0.315 0.000 0.876 430 E CB 2.141 31.914 29.700 0.121 0.000 1.009 430 E HN 0.562 nan 8.360 nan 0.000 0.416 431 I N 2.252 122.755 120.570 -0.111 0.000 2.892 431 I HA 0.112 4.280 4.170 -0.003 0.000 0.287 431 I C 0.268 176.377 176.117 -0.013 0.000 1.205 431 I CA -0.057 61.181 61.300 -0.103 0.000 1.409 431 I CB 0.557 38.516 38.000 -0.068 0.000 1.367 431 I HN 0.832 nan 8.210 nan 0.000 0.597 432 A N 4.577 127.369 122.820 -0.047 0.000 2.406 432 A HA 0.063 4.382 4.320 -0.003 0.000 0.243 432 A C 0.584 178.225 177.584 0.095 0.000 1.082 432 A CA 0.114 52.157 52.037 0.010 0.000 0.786 432 A CB 0.077 19.051 19.000 -0.043 0.000 1.029 432 A HN 0.839 nan 8.150 nan 0.000 0.495 433 D N 0.557 121.026 120.400 0.115 0.000 2.319 433 D HA -0.074 4.564 4.640 -0.003 0.000 0.230 433 D C -0.185 176.218 176.300 0.172 0.000 1.094 433 D CA -0.234 53.867 54.000 0.168 0.000 0.856 433 D CB -0.514 40.382 40.800 0.162 0.000 0.915 433 D HN 0.461 nan 8.370 nan 0.000 0.517 434 N N 1.519 120.318 118.700 0.166 0.000 2.431 434 N HA -0.036 4.702 4.740 -0.003 0.000 0.265 434 N C 0.262 175.957 175.510 0.308 0.000 1.184 434 N CA -0.200 52.970 53.050 0.199 0.000 0.943 434 N CB 0.745 39.323 38.487 0.152 0.000 1.080 434 N HN 0.214 nan 8.380 nan 0.000 0.477 435 R N -0.253 120.368 120.500 0.201 0.000 3.422 435 R HA -0.200 4.139 4.340 -0.003 0.000 0.267 435 R C -0.842 175.465 176.300 0.011 0.000 1.074 435 R CA 0.043 56.185 56.100 0.071 0.000 0.718 435 R CB -1.413 28.847 30.300 -0.066 0.000 1.157 435 R HN 0.668 nan 8.270 nan 0.000 0.440 436 L N 0.216 121.519 121.223 0.134 0.000 2.483 436 L HA 0.334 4.673 4.340 -0.003 0.000 0.276 436 L C 0.083 176.975 176.870 0.037 0.000 1.213 436 L CA 1.342 56.267 54.840 0.141 0.000 0.843 436 L CB 1.348 43.566 42.059 0.266 0.000 1.107 436 L HN 0.276 nan 8.230 nan 0.000 0.487 437 T N 4.466 119.018 114.554 -0.004 0.000 2.885 437 T HA 0.308 4.657 4.350 -0.003 0.000 0.322 437 T C -0.670 174.018 174.700 -0.019 0.000 1.387 437 T CA -0.647 61.395 62.100 -0.097 0.000 1.041 437 T CB 1.225 69.933 68.868 -0.267 0.000 1.287 437 T HN 0.684 nan 8.240 nan 0.000 0.491 438 I N 2.469 123.038 120.570 -0.001 0.000 2.989 438 I HA 0.217 4.386 4.170 -0.003 0.000 0.311 438 I C 1.207 177.356 176.117 0.053 0.000 1.221 438 I CA 0.525 61.848 61.300 0.039 0.000 1.449 438 I CB 0.165 38.241 38.000 0.126 0.000 1.325 438 I HN 0.797 nan 8.210 nan 0.000 0.557 439 G N 5.848 114.674 108.800 0.044 0.000 2.224 439 G HA2 0.272 4.230 3.960 -0.003 0.000 0.239 439 G HA3 0.272 4.230 3.960 -0.003 0.000 0.239 439 G C -0.401 174.594 174.900 0.157 0.000 1.240 439 G CA 0.337 45.489 45.100 0.086 0.000 0.896 439 G HN 0.904 nan 8.290 nan 0.000 0.496 440 S N 2.319 118.061 115.700 0.069 0.000 2.570 440 S HA 0.697 5.165 4.470 -0.003 0.000 0.270 440 S C -3.276 170.964 174.600 -0.601 0.000 1.149 440 S CA -1.569 56.445 58.200 -0.310 0.000 0.837 440 S CB 2.393 65.278 63.200 -0.525 0.000 1.124 440 S HN 0.365 nan 8.310 nan 0.000 0.465 441 P HA 0.352 nan 4.420 nan 0.000 0.265 441 P C -0.642 176.551 177.300 -0.177 0.000 1.193 441 P CA 0.323 62.934 63.100 -0.816 0.000 0.765 441 P CB 0.498 31.780 31.700 -0.697 0.000 0.823 442 S N 1.929 117.597 115.700 -0.054 0.000 2.697 442 S HA 0.657 5.125 4.470 -0.003 0.000 0.289 442 S C -0.906 173.721 174.600 0.046 0.000 1.149 442 S CA -0.745 57.455 58.200 -0.001 0.000 0.850 442 S CB 1.960 65.115 63.200 -0.076 0.000 1.151 442 S HN 0.351 nan 8.310 nan 0.000 0.491 443 K N 1.449 121.776 120.400 -0.120 0.000 2.553 443 K HA 0.545 4.863 4.320 -0.003 0.000 0.250 443 K C -2.006 174.519 176.600 -0.126 0.000 0.953 443 K CA -0.400 55.913 56.287 0.044 0.000 0.800 443 K CB 1.635 34.316 32.500 0.302 0.000 1.243 443 K HN 0.695 nan 8.250 nan 0.000 0.435 444 I N 5.282 125.882 120.570 0.051 0.000 2.433 444 I HA 0.520 4.689 4.170 -0.003 0.000 0.292 444 I C -1.686 174.591 176.117 0.267 0.000 1.001 444 I CA -0.766 60.611 61.300 0.128 0.000 1.119 444 I CB 1.033 39.159 38.000 0.210 0.000 1.289 444 I HN 0.710 nan 8.210 nan 0.000 0.438 445 Y N 3.325 123.659 120.300 0.056 0.000 2.552 445 Y HA 0.532 5.081 4.550 -0.002 0.000 0.337 445 Y C -1.477 174.430 175.900 0.011 0.000 1.094 445 Y CA -1.292 56.849 58.100 0.067 0.000 1.028 445 Y CB 0.554 39.064 38.460 0.084 0.000 1.321 445 Y HN 0.439 nan 8.280 nan 0.000 0.456 446 N N 1.394 120.191 118.700 0.162 0.000 2.499 446 N HA 0.558 5.297 4.740 -0.003 0.000 0.281 446 N C -1.238 174.354 175.510 0.136 0.000 1.098 446 N CA -0.249 52.841 53.050 0.067 0.000 0.979 446 N CB 1.672 40.223 38.487 0.107 0.000 1.121 446 N HN 0.661 nan 8.380 nan 0.000 0.466 447 S N 2.301 118.000 115.700 -0.002 0.000 2.614 447 S HA 0.349 4.817 4.470 -0.003 0.000 0.275 447 S C -0.385 174.212 174.600 -0.006 0.000 1.161 447 S CA -0.647 57.586 58.200 0.054 0.000 0.969 447 S CB 0.048 63.205 63.200 -0.072 0.000 1.059 447 S HN 0.655 nan 8.310 nan 0.000 0.482 448 L N 3.860 125.112 121.223 0.048 0.000 3.737 448 L HA -0.282 4.056 4.340 -0.003 0.000 0.418 448 L C 1.269 178.141 176.870 0.004 0.000 1.216 448 L CA 0.672 55.521 54.840 0.016 0.000 0.915 448 L CB -2.017 40.025 42.059 -0.029 0.000 1.834 448 L HN 1.229 nan 8.230 nan 0.000 0.943 449 G N -1.787 107.026 108.800 0.022 0.000 2.234 449 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.235 449 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.235 449 G C 0.134 175.034 174.900 -0.001 0.000 0.997 449 G CA 0.442 45.552 45.100 0.017 0.000 0.623 449 G HN 0.501 nan 8.290 nan 0.000 0.514 450 Q N 0.508 120.292 119.800 -0.027 0.000 2.433 450 Q HA 0.569 4.907 4.340 -0.003 0.000 0.279 450 Q C -2.927 173.018 176.000 -0.092 0.000 1.105 450 Q CA -2.188 53.587 55.803 -0.048 0.000 0.815 450 Q CB 2.902 31.614 28.738 -0.043 0.000 1.403 450 Q HN 0.185 nan 8.270 nan 0.000 0.435 451 P HA 0.232 nan 4.420 nan 0.000 0.278 451 P C -1.084 176.080 177.300 -0.226 0.000 1.238 451 P CA -0.285 62.720 63.100 -0.159 0.000 0.794 451 P CB 0.895 32.525 31.700 -0.116 0.000 0.955 452 V N 2.716 122.375 119.914 -0.425 0.000 2.925 452 V HA 0.499 4.617 4.120 -0.003 0.000 0.311 452 V C -0.895 174.997 176.094 -0.338 0.000 1.104 452 V CA -0.500 61.521 62.300 -0.464 0.000 0.954 452 V CB 2.092 33.412 31.823 -0.837 0.000 1.022 452 V HN 0.410 nan 8.190 nan 0.000 0.427 453 F N 3.381 123.232 119.950 -0.165 0.000 2.520 453 F HA 0.708 5.234 4.527 -0.002 0.000 0.322 453 F C -1.149 174.838 175.800 0.311 0.000 1.103 453 F CA -0.692 57.335 58.000 0.045 0.000 0.926 453 F CB 1.755 40.717 39.000 -0.063 0.000 1.154 453 F HN 0.549 nan 8.300 nan 0.000 0.453 454 Y N 5.330 125.612 120.300 -0.029 0.000 2.376 454 Y HA 0.481 5.029 4.550 -0.003 0.000 0.340 454 Y C -1.244 174.624 175.900 -0.054 0.000 0.965 454 Y CA -0.599 57.564 58.100 0.105 0.000 1.078 454 Y CB 1.375 39.874 38.460 0.065 0.000 1.193 454 Y HN 0.665 nan 8.280 nan 0.000 0.452 455 Q N 5.003 124.471 119.800 -0.554 0.000 2.356 455 Q HA 0.784 5.122 4.340 -0.003 0.000 0.270 455 Q C -1.251 174.161 176.000 -0.980 0.000 1.058 455 Q CA -1.014 54.494 55.803 -0.491 0.000 0.802 455 Q CB 1.881 30.653 28.738 0.057 0.000 1.303 455 Q HN 0.969 nan 8.270 nan 0.000 0.444 456 A N 2.255 124.678 122.820 -0.661 0.000 2.425 456 A HA 0.341 4.660 4.320 -0.003 0.000 0.242 456 A C -0.320 177.121 177.584 -0.239 0.000 1.077 456 A CA -0.185 51.619 52.037 -0.389 0.000 0.781 456 A CB 0.519 19.467 19.000 -0.086 0.000 1.020 456 A HN 0.709 nan 8.150 nan 0.000 0.494 457 S N 1.140 116.794 115.700 -0.077 0.000 2.695 457 S HA 0.270 4.739 4.470 -0.003 0.000 0.275 457 S C -0.290 174.372 174.600 0.103 0.000 1.203 457 S CA -0.098 58.055 58.200 -0.078 0.000 1.061 457 S CB -0.435 62.672 63.200 -0.155 0.000 1.152 457 S HN 0.622 nan 8.310 nan 0.000 0.495 458 Y N 1.222 121.447 120.300 -0.125 0.000 2.495 458 Y HA 0.208 4.756 4.550 -0.003 0.000 0.293 458 Y C 1.472 177.351 175.900 -0.036 0.000 1.186 458 Y CA -0.455 57.587 58.100 -0.098 0.000 1.266 458 Y CB 0.477 38.930 38.460 -0.011 0.000 1.101 458 Y HN 0.533 nan 8.280 nan 0.000 0.517 459 S N -1.078 114.645 115.700 0.038 0.000 3.952 459 S HA 0.110 4.578 4.470 -0.003 0.000 0.293 459 S C 0.391 174.988 174.600 -0.006 0.000 1.090 459 S CA -0.630 57.589 58.200 0.031 0.000 1.264 459 S CB -0.210 62.959 63.200 -0.052 0.000 1.393 459 S HN 0.491 nan 8.310 nan 0.000 0.757 460 W N 0.879 122.200 121.300 0.035 0.000 2.658 460 W HA 0.292 4.950 4.660 -0.004 0.000 0.263 460 W C -0.018 176.504 176.519 0.004 0.000 1.274 460 W CA 0.545 57.902 57.345 0.021 0.000 1.343 460 W CB -0.958 28.522 29.460 0.033 0.000 1.106 460 W HN 0.481 nan 8.180 nan 0.000 0.615 461 D N 2.618 122.569 120.400 -0.749 0.000 2.558 461 D HA 0.040 4.678 4.640 -0.003 0.000 0.221 461 D C 1.638 177.739 176.300 -0.331 0.000 1.143 461 D CA 0.570 54.175 54.000 -0.659 0.000 1.010 461 D CB 0.569 40.707 40.800 -1.104 0.000 1.068 461 D HN 0.053 nan 8.370 nan 0.000 0.511 462 T N -0.405 114.059 114.554 -0.149 0.000 3.088 462 T HA 0.038 4.386 4.350 -0.003 0.000 0.259 462 T C 1.120 175.727 174.700 -0.156 0.000 1.122 462 T CA -0.190 61.828 62.100 -0.137 0.000 1.095 462 T CB -0.076 68.734 68.868 -0.096 0.000 0.930 462 T HN 0.103 nan 8.240 nan 0.000 0.508 463 M N 1.537 121.058 119.600 -0.131 0.000 2.248 463 M HA 0.359 4.837 4.480 -0.003 0.000 0.337 463 M C 0.504 176.716 176.300 -0.148 0.000 1.121 463 M CA -1.719 53.511 55.300 -0.117 0.000 1.155 463 M CB 0.121 32.685 32.600 -0.060 0.000 1.514 463 M HN 0.257 nan 8.290 nan 0.000 0.452 464 I N 3.079 123.582 120.570 -0.111 0.000 2.752 464 I HA -0.112 4.057 4.170 -0.003 0.000 0.289 464 I C 0.018 176.095 176.117 -0.067 0.000 1.197 464 I CA 0.653 61.923 61.300 -0.049 0.000 1.432 464 I CB 0.174 38.182 38.000 0.015 0.000 1.359 464 I HN 0.533 nan 8.210 nan 0.000 0.571 465 K N 8.200 128.517 120.400 -0.139 0.000 2.316 465 K HA 0.581 4.899 4.320 -0.003 0.000 0.267 465 K C -1.317 175.401 176.600 0.196 0.000 1.025 465 K CA -0.543 55.584 56.287 -0.268 0.000 0.896 465 K CB 1.425 33.461 32.500 -0.774 0.000 1.124 465 K HN 0.438 nan 8.250 nan 0.000 0.451 466 L N 0.797 122.349 121.223 0.550 0.000 2.591 466 L HA 0.731 5.069 4.340 -0.003 0.000 0.257 466 L C -1.278 175.875 176.870 0.473 0.000 0.935 466 L CA 0.149 55.348 54.840 0.599 0.000 0.873 466 L CB 2.233 44.609 42.059 0.528 0.000 1.397 466 L HN 0.666 nan 8.230 nan 0.000 0.414 467 G N 1.836 110.847 108.800 0.352 0.000 2.325 467 G HA2 0.295 4.254 3.960 -0.003 0.000 0.297 467 G HA3 0.295 4.254 3.960 -0.003 0.000 0.297 467 G C -1.996 172.962 174.900 0.096 0.000 1.448 467 G CA -0.853 44.303 45.100 0.092 0.000 0.838 467 G HN 0.599 nan 8.290 nan 0.000 0.579 468 D N -0.139 120.330 120.400 0.114 0.000 2.414 468 D HA 0.295 4.934 4.640 -0.003 0.000 0.242 468 D C 0.749 176.983 176.300 -0.110 0.000 1.129 468 D CA 0.199 54.242 54.000 0.073 0.000 0.885 468 D CB 1.824 42.711 40.800 0.144 0.000 1.198 468 D HN 0.169 nan 8.370 nan 0.000 0.437 469 V N 3.663 123.502 119.914 -0.125 0.000 2.470 469 V HA -0.050 4.068 4.120 -0.003 0.000 0.276 469 V C 1.532 177.522 176.094 -0.173 0.000 1.040 469 V CA 0.030 62.214 62.300 -0.193 0.000 1.008 469 V CB 1.314 33.035 31.823 -0.171 0.000 0.990 469 V HN 0.551 nan 8.190 nan 0.000 0.477 470 D N 3.288 123.562 120.400 -0.211 0.000 2.106 470 D HA -0.039 4.599 4.640 -0.003 0.000 0.203 470 D C 0.780 176.995 176.300 -0.143 0.000 0.977 470 D CA 1.540 55.442 54.000 -0.163 0.000 0.844 470 D CB 0.588 41.283 40.800 -0.176 0.000 1.002 470 D HN 0.694 nan 8.370 nan 0.000 0.461 471 T N -1.986 112.467 114.554 -0.168 0.000 2.900 471 T HA 0.459 4.807 4.350 -0.003 0.000 0.295 471 T C 0.956 175.537 174.700 -0.197 0.000 1.044 471 T CA -0.884 61.125 62.100 -0.152 0.000 0.995 471 T CB 2.085 70.880 68.868 -0.121 0.000 1.072 471 T HN -0.198 nan 8.240 nan 0.000 0.473 472 V N 0.248 120.036 119.914 -0.210 0.000 2.426 472 V HA 0.165 4.283 4.120 -0.003 0.000 0.242 472 V C 0.552 176.491 176.094 -0.260 0.000 1.036 472 V CA 1.286 63.405 62.300 -0.302 0.000 1.044 472 V CB -0.255 31.302 31.823 -0.444 0.000 0.688 472 V HN 1.016 nan 8.190 nan 0.000 0.462 473 D N 0.583 120.883 120.400 -0.166 0.000 2.440 473 D HA 0.377 5.016 4.640 -0.003 0.000 0.252 473 D C -2.610 173.655 176.300 -0.058 0.000 1.180 473 D CA -1.697 52.256 54.000 -0.078 0.000 0.894 473 D CB 1.613 42.424 40.800 0.019 0.000 1.111 473 D HN 0.195 nan 8.370 nan 0.000 0.544 474 P HA 0.251 nan 4.420 nan 0.000 0.275 474 P C -0.551 176.663 177.300 -0.142 0.000 1.228 474 P CA -0.817 62.230 63.100 -0.088 0.000 0.786 474 P CB 0.613 32.277 31.700 -0.060 0.000 0.927 475 L N 2.951 124.064 121.223 -0.183 0.000 2.360 475 L HA 0.344 4.682 4.340 -0.003 0.000 0.276 475 L C 0.124 176.829 176.870 -0.275 0.000 1.121 475 L CA 0.466 55.149 54.840 -0.262 0.000 0.845 475 L CB -0.418 41.449 42.059 -0.320 0.000 1.143 475 L HN 0.363 nan 8.230 nan 0.000 0.452 476 R N 4.288 124.599 120.500 -0.315 0.000 2.510 476 R HA 0.570 4.909 4.340 -0.003 0.000 0.287 476 R C -1.949 174.084 176.300 -0.446 0.000 1.084 476 R CA -0.604 55.301 56.100 -0.326 0.000 0.934 476 R CB 1.689 31.860 30.300 -0.216 0.000 1.201 476 R HN 0.518 nan 8.270 nan 0.000 0.431 477 V N 3.976 123.485 119.914 -0.675 0.000 2.472 477 V HA 0.292 4.411 4.120 -0.003 0.000 0.290 477 V C 0.145 175.744 176.094 -0.825 0.000 1.037 477 V CA -0.737 61.022 62.300 -0.903 0.000 0.908 477 V CB 1.758 32.586 31.823 -1.659 0.000 0.985 477 V HN 0.709 nan 8.190 nan 0.000 0.454 478 Q N 3.540 123.026 119.800 -0.523 0.000 2.681 478 Q HA 0.193 4.532 4.340 -0.003 0.000 0.222 478 Q C -0.912 174.920 176.000 -0.279 0.000 1.258 478 Q CA -0.166 55.434 55.803 -0.339 0.000 1.014 478 Q CB 0.344 28.953 28.738 -0.215 0.000 1.384 478 Q HN 0.711 nan 8.270 nan 0.000 0.570 479 W N 2.467 123.706 121.300 -0.101 0.000 2.314 479 W HA -0.017 4.642 4.660 -0.002 0.000 0.339 479 W C 0.718 177.136 176.519 -0.168 0.000 1.293 479 W CA -0.728 56.556 57.345 -0.102 0.000 1.288 479 W CB 0.364 29.785 29.460 -0.067 0.000 1.186 479 W HN 0.200 nan 8.180 nan 0.000 0.566 480 R N 2.750 123.270 120.500 0.033 0.000 2.543 480 R HA 0.023 4.362 4.340 -0.003 0.000 0.277 480 R C 0.083 176.376 176.300 -0.012 0.000 1.074 480 R CA -0.373 55.649 56.100 -0.130 0.000 1.076 480 R CB 0.033 30.196 30.300 -0.228 0.000 0.993 480 R HN 0.457 nan 8.270 nan 0.000 0.459 481 N N 2.594 121.271 118.700 -0.038 0.000 3.178 481 N HA -0.041 4.697 4.740 -0.003 0.000 0.300 481 N C -0.233 175.273 175.510 -0.006 0.000 1.242 481 N CA 0.087 53.131 53.050 -0.011 0.000 1.192 481 N CB 0.042 38.521 38.487 -0.013 0.000 1.463 481 N HN 0.340 nan 8.380 nan 0.000 0.539 482 N N 0.851 119.555 118.700 0.006 0.000 2.472 482 N HA 0.065 4.804 4.740 -0.003 0.000 0.277 482 N C 0.345 175.855 175.510 0.000 0.000 1.081 482 N CA 0.027 53.091 53.050 0.022 0.000 0.973 482 N CB 0.876 39.398 38.487 0.058 0.000 1.105 482 N HN 0.241 nan 8.380 nan 0.000 0.470 483 S N 0.882 116.581 115.700 -0.002 0.000 2.819 483 S HA 0.093 4.561 4.470 -0.003 0.000 0.249 483 S C 0.917 175.517 174.600 -0.001 0.000 1.030 483 S CA -0.162 58.039 58.200 0.002 0.000 1.052 483 S CB -0.499 62.697 63.200 -0.007 0.000 1.017 483 S HN 0.388 nan 8.310 nan 0.000 0.576 484 V N -2.413 117.477 119.914 -0.040 0.000 3.485 484 V HA 0.597 4.716 4.120 -0.003 0.000 0.280 484 V C -0.198 175.791 176.094 -0.175 0.000 1.495 484 V CA -0.317 61.940 62.300 -0.072 0.000 1.018 484 V CB 0.055 31.810 31.823 -0.113 0.000 0.818 484 V HN 0.375 nan 8.190 nan 0.000 0.436 485 I N 1.461 121.867 120.570 -0.273 0.000 2.410 485 I HA 0.690 4.858 4.170 -0.003 0.000 0.286 485 I C 0.060 175.996 176.117 -0.301 0.000 1.009 485 I CA 0.371 61.403 61.300 -0.447 0.000 1.111 485 I CB 1.289 38.857 38.000 -0.719 0.000 1.262 485 I HN 0.278 nan 8.210 nan 0.000 0.443 486 S N 6.532 121.999 115.700 -0.388 0.000 3.206 486 S HA 0.790 5.259 4.470 -0.003 0.000 0.261 486 S C -0.690 173.732 174.600 -0.298 0.000 1.020 486 S CA -0.383 57.581 58.200 -0.393 0.000 1.078 486 S CB 1.617 64.368 63.200 -0.747 0.000 1.301 486 S HN 0.719 nan 8.310 nan 0.000 0.677 487 R N 0.602 120.928 120.500 -0.290 0.000 2.663 487 R HA 0.480 4.818 4.340 -0.003 0.000 0.267 487 R C -3.606 172.590 176.300 -0.174 0.000 1.038 487 R CA -1.867 54.131 56.100 -0.169 0.000 0.886 487 R CB 0.127 30.374 30.300 -0.090 0.000 1.249 487 R HN 0.377 nan 8.270 nan 0.000 0.463 488 P HA 0.268 nan 4.420 nan 0.000 0.271 488 P C -0.130 177.106 177.300 -0.107 0.000 1.216 488 P CA 0.174 63.213 63.100 -0.102 0.000 0.776 488 P CB 0.915 32.577 31.700 -0.063 0.000 0.881 489 G N 1.551 110.296 108.800 -0.092 0.000 3.135 489 G HA2 0.490 4.449 3.960 -0.003 0.000 0.159 489 G HA3 0.490 4.449 3.960 -0.003 0.000 0.159 489 G C -0.876 173.982 174.900 -0.071 0.000 1.244 489 G CA -0.325 44.721 45.100 -0.090 0.000 0.965 489 G HN 0.493 nan 8.290 nan 0.000 0.599 490 Q N -1.741 118.027 119.800 -0.053 0.000 3.022 490 Q HA 0.444 4.782 4.340 -0.003 0.000 0.313 490 Q C 1.431 177.426 176.000 -0.008 0.000 1.018 490 Q CA -0.445 55.338 55.803 -0.034 0.000 0.799 490 Q CB 1.797 30.509 28.738 -0.043 0.000 1.498 490 Q HN 0.462 nan 8.270 nan 0.000 0.494 491 S N -0.059 115.641 115.700 -0.001 0.000 2.381 491 S HA -0.308 4.161 4.470 -0.003 0.000 0.230 491 S C 1.653 176.267 174.600 0.023 0.000 1.052 491 S CA 2.477 60.683 58.200 0.011 0.000 1.068 491 S CB -0.050 63.156 63.200 0.009 0.000 0.918 491 S HN 0.526 nan 8.310 nan 0.000 0.448 492 Q N -0.519 119.298 119.800 0.028 0.000 2.137 492 Q HA 0.140 4.478 4.340 -0.003 0.000 0.198 492 Q C 0.186 176.225 176.000 0.065 0.000 0.960 492 Q CA 1.145 56.976 55.803 0.046 0.000 0.847 492 Q CB 0.071 28.841 28.738 0.053 0.000 0.915 492 Q HN 0.578 nan 8.270 nan 0.000 0.448 493 c N 2.559 121.193 118.600 0.058 0.000 3.188 493 c HA 0.503 5.072 4.570 -0.003 0.000 0.230 493 c C -2.362 171.745 174.090 0.027 0.000 1.239 493 c CA -1.684 54.688 56.329 0.072 0.000 1.494 493 c CB 0.406 42.977 42.510 0.101 0.000 1.798 493 c HN 0.404 nan 8.230 nan 0.000 0.458 494 P HA 0.205 nan 4.420 nan 0.000 0.297 494 P C 0.040 177.319 177.300 -0.035 0.000 1.303 494 P CA -0.310 62.790 63.100 0.000 0.000 0.753 494 P CB 0.563 32.282 31.700 0.031 0.000 1.281 495 R N -0.866 119.576 120.500 -0.098 0.000 2.758 495 R HA 0.013 4.351 4.340 -0.003 0.000 0.263 495 R C 0.153 176.365 176.300 -0.146 0.000 1.010 495 R CA 0.490 56.408 56.100 -0.303 0.000 1.114 495 R CB -0.661 29.328 30.300 -0.519 0.000 0.985 495 R HN 0.478 nan 8.270 nan 0.000 0.439 496 F N -1.591 118.348 119.950 -0.019 0.000 2.973 496 F HA -0.327 4.198 4.527 -0.003 0.000 0.299 496 F C 0.441 176.251 175.800 0.017 0.000 0.737 496 F CA 0.860 58.852 58.000 -0.015 0.000 1.151 496 F CB -2.055 36.933 39.000 -0.019 0.000 1.440 496 F HN 0.575 nan 8.300 nan 0.000 0.367 497 N N 0.212 118.996 118.700 0.139 0.000 2.520 497 N HA 0.487 5.226 4.740 -0.003 0.000 0.273 497 N C 0.557 176.179 175.510 0.188 0.000 1.155 497 N CA 0.199 53.342 53.050 0.155 0.000 0.967 497 N CB 1.024 39.596 38.487 0.141 0.000 1.092 497 N HN -0.005 nan 8.380 nan 0.000 0.457 498 V N 1.346 121.395 119.914 0.225 0.000 3.411 498 V HA 0.188 4.307 4.120 -0.003 0.000 0.287 498 V C -0.090 176.223 176.094 0.365 0.000 1.543 498 V CA -0.295 62.196 62.300 0.318 0.000 1.028 498 V CB -0.160 31.793 31.823 0.216 0.000 0.840 498 V HN 0.687 nan 8.190 nan 0.000 0.435 499 c N 3.233 121.955 118.600 0.203 0.000 2.499 499 c HA 0.397 4.965 4.570 -0.003 0.000 0.386 499 c C -2.093 171.895 174.090 -0.171 0.000 1.293 499 c CA -1.089 55.246 56.329 0.011 0.000 1.884 499 c CB 0.440 42.962 42.510 0.019 0.000 2.509 499 c HN 0.274 nan 8.230 nan 0.000 0.566 500 P HA 0.130 nan 4.420 nan 0.000 0.263 500 P C -0.233 176.765 177.300 -0.502 0.000 1.195 500 P CA 0.816 63.150 63.100 -1.277 0.000 0.762 500 P CB 0.440 31.406 31.700 -1.223 0.000 0.799 501 E N 1.592 121.620 120.200 -0.288 0.000 2.408 501 E HA 0.261 4.609 4.350 -0.003 0.000 0.275 501 E C -0.845 175.800 176.600 0.076 0.000 0.935 501 E CA -0.973 55.407 56.400 -0.033 0.000 0.775 501 E CB 2.011 31.750 29.700 0.065 0.000 1.277 501 E HN -0.048 nan 8.360 nan 0.000 0.455 502 V N 1.699 121.654 119.914 0.068 0.000 2.352 502 V HA 0.172 4.290 4.120 -0.003 0.000 0.253 502 V C 0.231 176.404 176.094 0.133 0.000 1.083 502 V CA -0.367 61.994 62.300 0.102 0.000 0.993 502 V CB -0.950 30.910 31.823 0.061 0.000 1.111 502 V HN 0.711 nan 8.190 nan 0.000 0.490 503 c N 2.557 121.273 118.600 0.193 0.000 2.891 503 c HA 0.733 5.301 4.570 -0.003 0.000 0.342 503 c C -1.222 173.032 174.090 0.273 0.000 1.126 503 c CA -1.122 55.322 56.329 0.192 0.000 1.322 503 c CB 0.812 43.414 42.510 0.154 0.000 1.763 503 c HN 0.837 nan 8.230 nan 0.000 0.491 504 W N 4.766 126.091 121.300 0.041 0.000 2.443 504 W HA 0.634 5.292 4.660 -0.003 0.000 0.303 504 W C -0.348 176.149 176.519 -0.037 0.000 0.991 504 W CA -0.134 57.229 57.345 0.029 0.000 1.522 504 W CB 0.554 30.042 29.460 0.047 0.000 1.315 504 W HN 0.958 nan 8.180 nan 0.000 0.419 505 E N 4.110 124.126 120.200 -0.306 0.000 2.416 505 E HA 0.759 5.107 4.350 -0.003 0.000 0.280 505 E C -0.251 176.059 176.600 -0.483 0.000 1.055 505 E CA -0.906 55.221 56.400 -0.455 0.000 0.825 505 E CB 1.618 31.189 29.700 -0.215 0.000 1.312 505 E HN 0.545 nan 8.360 nan 0.000 0.452 506 G N 0.238 108.722 108.800 -0.526 0.000 2.346 506 G HA2 0.351 4.309 3.960 -0.003 0.000 0.294 506 G HA3 0.351 4.309 3.960 -0.003 0.000 0.294 506 G C -1.066 173.558 174.900 -0.460 0.000 1.294 506 G CA -0.225 44.630 45.100 -0.409 0.000 0.962 506 G HN 1.171 nan 8.290 nan 0.000 0.508 507 T N -2.806 111.648 114.554 -0.167 0.000 2.956 507 T HA 0.583 4.931 4.350 -0.003 0.000 0.312 507 T C -0.957 173.897 174.700 0.256 0.000 1.151 507 T CA -0.498 61.611 62.100 0.014 0.000 1.024 507 T CB 1.880 70.751 68.868 0.005 0.000 1.140 507 T HN 1.642 nan 8.240 nan 0.000 0.473 508 Y N 2.862 123.315 120.300 0.254 0.000 2.531 508 Y HA 0.433 4.981 4.550 -0.003 0.000 0.347 508 Y C -0.193 175.810 175.900 0.172 0.000 1.024 508 Y CA 0.093 58.356 58.100 0.272 0.000 1.306 508 Y CB 0.169 38.755 38.460 0.211 0.000 1.149 508 Y HN 0.820 nan 8.280 nan 0.000 0.527 509 N N 5.186 123.816 118.700 -0.116 0.000 2.750 509 N HA 0.084 4.822 4.740 -0.003 0.000 0.253 509 N C -1.593 173.555 175.510 -0.603 0.000 1.408 509 N CA -0.802 52.120 53.050 -0.212 0.000 0.780 509 N CB 0.330 38.791 38.487 -0.044 0.000 1.191 509 N HN 0.647 nan 8.380 nan 0.000 0.511 510 D N 0.843 120.585 120.400 -1.098 0.000 2.369 510 D HA 0.518 5.156 4.640 -0.003 0.000 0.241 510 D C -0.142 175.757 176.300 -0.668 0.000 1.271 510 D CA -0.496 52.526 54.000 -1.631 0.000 0.942 510 D CB 0.848 40.906 40.800 -1.237 0.000 1.129 510 D HN 0.261 nan 8.370 nan 0.000 0.476 511 A N -0.829 121.718 122.820 -0.455 0.000 2.587 511 A HA 0.593 4.911 4.320 -0.003 0.000 0.293 511 A C -1.808 175.779 177.584 0.005 0.000 1.087 511 A CA -0.902 51.090 52.037 -0.075 0.000 0.692 511 A CB 1.193 20.303 19.000 0.184 0.000 1.291 511 A HN 0.476 nan 8.150 nan 0.000 0.407 512 F N 1.448 121.316 119.950 -0.137 0.000 2.460 512 F HA 0.536 5.062 4.527 -0.002 0.000 0.341 512 F C -0.219 175.540 175.800 -0.069 0.000 1.130 512 F CA -0.830 57.087 58.000 -0.139 0.000 0.962 512 F CB 1.533 40.410 39.000 -0.205 0.000 1.171 512 F HN 0.585 nan 8.300 nan 0.000 0.436 513 L N 7.858 129.004 121.223 -0.129 0.000 2.584 513 L HA 0.131 4.469 4.340 -0.003 0.000 0.272 513 L C 0.608 177.424 176.870 -0.091 0.000 1.195 513 L CA 0.819 55.475 54.840 -0.308 0.000 0.920 513 L CB 0.144 41.826 42.059 -0.628 0.000 1.173 513 L HN 0.704 nan 8.230 nan 0.000 0.489 514 I N -0.238 120.259 120.570 -0.122 0.000 4.154 514 I HA 0.493 4.661 4.170 -0.003 0.000 0.334 514 I C -0.398 175.660 176.117 -0.099 0.000 1.371 514 I CA -0.048 61.238 61.300 -0.024 0.000 1.110 514 I CB 0.465 38.469 38.000 0.006 0.000 1.085 514 I HN 0.521 nan 8.210 nan 0.000 0.398 515 D N 1.586 121.859 120.400 -0.212 0.000 2.419 515 D HA 0.156 4.795 4.640 -0.003 0.000 0.219 515 D C 0.383 176.503 176.300 -0.300 0.000 1.349 515 D CA -0.360 53.530 54.000 -0.184 0.000 0.964 515 D CB 1.588 42.326 40.800 -0.104 0.000 1.463 515 D HN 0.134 nan 8.370 nan 0.000 0.573 516 R N 2.980 123.300 120.500 -0.300 0.000 2.119 516 R HA 0.022 4.360 4.340 -0.003 0.000 0.222 516 R C 1.787 178.044 176.300 -0.072 0.000 1.088 516 R CA 0.553 56.436 56.100 -0.361 0.000 0.984 516 R CB 0.042 30.198 30.300 -0.241 0.000 0.884 516 R HN 0.390 nan 8.270 nan 0.000 0.447 517 L N 1.367 122.572 121.223 -0.031 0.000 2.042 517 L HA -0.161 4.178 4.340 -0.003 0.000 0.210 517 L C 0.919 177.831 176.870 0.069 0.000 1.076 517 L CA 1.838 56.696 54.840 0.031 0.000 0.749 517 L CB -0.219 41.848 42.059 0.014 0.000 0.893 517 L HN 0.249 nan 8.230 nan 0.000 0.432 518 N N -2.288 116.442 118.700 0.049 0.000 2.236 518 N HA -0.049 4.689 4.740 -0.003 0.000 0.196 518 N C -0.534 175.072 175.510 0.160 0.000 1.114 518 N CA 0.128 53.229 53.050 0.084 0.000 0.859 518 N CB 0.018 38.532 38.487 0.045 0.000 0.982 518 N HN 0.354 nan 8.380 nan 0.000 0.493 519 W N 1.673 122.959 121.300 -0.022 0.000 7.193 519 W HA -0.224 4.434 4.660 -0.003 0.000 0.423 519 W C -0.628 175.847 176.519 -0.074 0.000 1.702 519 W CA 0.081 57.404 57.345 -0.036 0.000 1.167 519 W CB -1.310 28.140 29.460 -0.015 0.000 2.934 519 W HN -0.272 nan 8.180 nan 0.000 1.576 520 V N 2.385 122.252 119.914 -0.078 0.000 2.472 520 V HA 0.579 4.698 4.120 -0.003 0.000 0.290 520 V C 0.642 176.539 176.094 -0.327 0.000 1.037 520 V CA -0.466 61.736 62.300 -0.164 0.000 0.908 520 V CB 1.840 33.579 31.823 -0.140 0.000 0.985 520 V HN 0.099 nan 8.190 nan 0.000 0.454 521 S N 2.316 117.683 115.700 -0.556 0.000 2.677 521 S HA 0.940 5.409 4.470 -0.003 0.000 0.304 521 S C -0.423 173.735 174.600 -0.737 0.000 1.108 521 S CA -0.513 57.309 58.200 -0.630 0.000 0.944 521 S CB 2.038 64.859 63.200 -0.632 0.000 1.127 521 S HN 1.100 nan 8.310 nan 0.000 0.511 522 A N 0.203 122.786 122.820 -0.395 0.000 2.427 522 A HA 0.926 5.244 4.320 -0.003 0.000 0.298 522 A C -0.221 177.223 177.584 -0.234 0.000 1.036 522 A CA -0.316 51.532 52.037 -0.315 0.000 0.701 522 A CB 1.387 20.300 19.000 -0.145 0.000 1.250 522 A HN 1.268 nan 8.150 nan 0.000 0.412 523 G N -0.538 108.029 108.800 -0.389 0.000 2.451 523 G HA2 0.573 4.531 3.960 -0.003 0.000 0.292 523 G HA3 0.573 4.531 3.960 -0.003 0.000 0.292 523 G C -1.831 172.869 174.900 -0.334 0.000 1.427 523 G CA -0.312 44.634 45.100 -0.257 0.000 0.792 523 G HN 1.206 nan 8.290 nan 0.000 0.498 524 V N 1.078 120.902 119.914 -0.151 0.000 2.398 524 V HA 0.628 4.746 4.120 -0.003 0.000 0.286 524 V C -0.594 175.482 176.094 -0.031 0.000 1.026 524 V CA -0.634 61.606 62.300 -0.099 0.000 0.868 524 V CB 0.583 32.384 31.823 -0.036 0.000 0.982 524 V HN 0.851 nan 8.190 nan 0.000 0.443 525 Y N 3.692 123.919 120.300 -0.122 0.000 2.468 525 Y HA 0.805 5.354 4.550 -0.003 0.000 0.342 525 Y C -0.734 175.115 175.900 -0.085 0.000 1.021 525 Y CA -1.662 56.365 58.100 -0.121 0.000 1.079 525 Y CB 1.266 39.625 38.460 -0.168 0.000 1.226 525 Y HN 0.428 nan 8.280 nan 0.000 0.460 526 L N 3.930 125.157 121.223 0.007 0.000 2.325 526 L HA 0.219 4.557 4.340 -0.003 0.000 0.284 526 L C 0.023 176.926 176.870 0.055 0.000 1.089 526 L CA -0.326 54.486 54.840 -0.046 0.000 0.836 526 L CB 0.340 42.390 42.059 -0.015 0.000 1.184 526 L HN 0.698 nan 8.230 nan 0.000 0.444 527 N N 2.734 121.415 118.700 -0.032 0.000 3.050 527 N HA 0.106 4.844 4.740 -0.003 0.000 0.289 527 N C -0.863 174.688 175.510 0.068 0.000 1.209 527 N CA 0.215 53.336 53.050 0.118 0.000 1.154 527 N CB 0.295 38.820 38.487 0.063 0.000 1.444 527 N HN 0.602 nan 8.380 nan 0.000 0.529 528 S N 1.572 117.304 115.700 0.054 0.000 2.542 528 S HA 0.340 4.809 4.470 -0.003 0.000 0.276 528 S C 0.293 174.895 174.600 0.004 0.000 1.148 528 S CA -0.746 57.471 58.200 0.029 0.000 0.886 528 S CB 0.617 63.823 63.200 0.009 0.000 1.109 528 S HN 0.348 nan 8.310 nan 0.000 0.458 529 N N 2.207 120.919 118.700 0.020 0.000 2.173 529 N HA 0.127 4.865 4.740 -0.003 0.000 0.184 529 N C 0.911 176.411 175.510 -0.016 0.000 1.025 529 N CA 1.202 54.259 53.050 0.010 0.000 0.852 529 N CB -0.005 38.518 38.487 0.060 0.000 0.998 529 N HN 0.717 nan 8.380 nan 0.000 0.427 530 Q N -0.769 119.027 119.800 -0.008 0.000 2.093 530 Q HA 0.175 4.513 4.340 -0.003 0.000 0.217 530 Q C -0.667 175.319 176.000 -0.023 0.000 0.785 530 Q CA -0.063 55.729 55.803 -0.017 0.000 1.038 530 Q CB 1.401 30.137 28.738 -0.004 0.000 1.190 530 Q HN 0.263 nan 8.270 nan 0.000 0.468 531 T N -3.097 111.446 114.554 -0.020 0.000 2.900 531 T HA 0.697 5.045 4.350 -0.003 0.000 0.295 531 T C -0.453 174.235 174.700 -0.020 0.000 1.044 531 T CA -0.918 61.170 62.100 -0.020 0.000 0.995 531 T CB 1.988 70.851 68.868 -0.008 0.000 1.072 531 T HN 0.032 nan 8.240 nan 0.000 0.473 532 A N 2.352 125.161 122.820 -0.018 0.000 2.805 532 A HA 0.564 4.882 4.320 -0.003 0.000 0.301 532 A C 0.229 177.819 177.584 0.010 0.000 1.557 532 A CA -0.292 51.741 52.037 -0.006 0.000 1.254 532 A CB -0.696 18.303 19.000 -0.001 0.000 1.114 532 A HN 0.818 nan 8.150 nan 0.000 0.553 533 E N 0.863 121.063 120.200 0.000 0.000 2.429 533 E HA 0.339 4.687 4.350 -0.003 0.000 0.276 533 E C -0.751 175.835 176.600 -0.023 0.000 0.953 533 E CA -1.208 55.191 56.400 -0.001 0.000 0.787 533 E CB 1.251 30.952 29.700 0.001 0.000 1.307 533 E HN 0.496 nan 8.360 nan 0.000 0.458 534 N N 1.541 120.223 118.700 -0.031 0.000 2.688 534 N HA -0.082 4.656 4.740 -0.003 0.000 0.261 534 N C -2.758 172.673 175.510 -0.132 0.000 1.116 534 N CA 0.060 53.072 53.050 -0.063 0.000 0.689 534 N CB -0.469 37.991 38.487 -0.045 0.000 0.882 534 N HN 0.179 nan 8.380 nan 0.000 0.554 535 P HA 0.250 nan 4.420 nan 0.000 0.276 535 P C -0.480 176.654 177.300 -0.276 0.000 1.230 535 P CA -0.191 62.791 63.100 -0.197 0.000 0.776 535 P CB 1.257 32.880 31.700 -0.129 0.000 0.888 536 V N 5.144 124.797 119.914 -0.436 0.000 2.525 536 V HA 0.270 4.388 4.120 -0.003 0.000 0.299 536 V C -0.361 175.561 176.094 -0.286 0.000 1.034 536 V CA -0.709 61.335 62.300 -0.426 0.000 0.863 536 V CB 1.557 32.946 31.823 -0.724 0.000 0.999 536 V HN 0.442 nan 8.190 nan 0.000 0.423 537 F N 4.847 124.661 119.950 -0.227 0.000 2.467 537 F HA 0.675 5.200 4.527 -0.003 0.000 0.362 537 F C 0.446 176.256 175.800 0.017 0.000 1.090 537 F CA 0.130 58.068 58.000 -0.104 0.000 1.202 537 F CB 0.673 39.596 39.000 -0.128 0.000 1.113 537 F HN 0.599 nan 8.300 nan 0.000 0.541 538 A N 5.205 127.855 122.820 -0.284 0.000 2.454 538 A HA 0.786 5.104 4.320 -0.003 0.000 0.302 538 A C -1.756 175.765 177.584 -0.104 0.000 1.079 538 A CA -0.711 51.333 52.037 0.011 0.000 0.731 538 A CB 1.677 20.843 19.000 0.276 0.000 1.299 538 A HN 0.537 nan 8.150 nan 0.000 0.413 539 V N 2.172 122.043 119.914 -0.073 0.000 2.444 539 V HA 0.707 4.825 4.120 -0.003 0.000 0.294 539 V C -1.035 174.939 176.094 -0.199 0.000 1.022 539 V CA -0.276 61.870 62.300 -0.256 0.000 0.850 539 V CB 0.557 32.098 31.823 -0.469 0.000 0.992 539 V HN 0.893 nan 8.190 nan 0.000 0.426 540 F N 2.334 122.165 119.950 -0.198 0.000 2.601 540 F HA 0.789 5.314 4.527 -0.003 0.000 0.309 540 F C -0.489 175.290 175.800 -0.035 0.000 1.089 540 F CA -1.207 56.718 58.000 -0.124 0.000 0.940 540 F CB 1.443 40.383 39.000 -0.099 0.000 1.273 540 F HN 0.227 nan 8.300 nan 0.000 0.450 541 K N 0.912 121.406 120.400 0.156 0.000 2.362 541 K HA 0.214 4.532 4.320 -0.003 0.000 0.245 541 K C 0.105 176.872 176.600 0.277 0.000 1.040 541 K CA -0.590 55.797 56.287 0.167 0.000 0.961 541 K CB 0.536 33.099 32.500 0.104 0.000 1.252 541 K HN 0.644 nan 8.250 nan 0.000 0.503 542 D N 0.773 121.292 120.400 0.199 0.000 2.123 542 D HA -0.137 4.502 4.640 -0.003 0.000 0.196 542 D C 0.504 176.860 176.300 0.093 0.000 0.992 542 D CA 1.515 55.603 54.000 0.146 0.000 0.833 542 D CB 0.018 40.851 40.800 0.055 0.000 0.954 542 D HN 0.349 nan 8.370 nan 0.000 0.455 543 N N 0.176 118.918 118.700 0.070 0.000 2.291 543 N HA 0.117 4.855 4.740 -0.003 0.000 0.244 543 N C -0.717 174.808 175.510 0.025 0.000 1.216 543 N CA 0.001 53.069 53.050 0.031 0.000 0.879 543 N CB 1.821 40.319 38.487 0.018 0.000 1.167 543 N HN 0.247 nan 8.380 nan 0.000 0.515 544 E N 0.594 120.822 120.200 0.048 0.000 2.451 544 E HA 0.257 4.605 4.350 -0.003 0.000 0.295 544 E C -1.401 175.237 176.600 0.064 0.000 0.966 544 E CA -0.391 56.033 56.400 0.039 0.000 0.808 544 E CB 1.629 31.353 29.700 0.041 0.000 1.242 544 E HN 0.009 nan 8.360 nan 0.000 0.412 545 I N 6.383 126.972 120.570 0.031 0.000 2.312 545 I HA 0.145 4.313 4.170 -0.003 0.000 0.291 545 I C 1.216 177.339 176.117 0.009 0.000 1.031 545 I CA -0.236 61.088 61.300 0.040 0.000 1.293 545 I CB 0.767 38.776 38.000 0.015 0.000 1.403 545 I HN 0.613 nan 8.210 nan 0.000 0.484 546 L N 6.876 128.052 121.223 -0.079 0.000 2.007 546 L HA -0.018 4.320 4.340 -0.003 0.000 0.205 546 L C -0.050 176.839 176.870 0.030 0.000 1.073 546 L CA 1.136 55.920 54.840 -0.093 0.000 0.744 546 L CB -0.295 41.593 42.059 -0.286 0.000 0.898 546 L HN 0.575 nan 8.230 nan 0.000 0.435 547 Y N -1.307 119.044 120.300 0.085 0.000 2.571 547 Y HA 0.636 5.184 4.550 -0.003 0.000 0.341 547 Y C -0.720 175.250 175.900 0.117 0.000 1.076 547 Y CA -1.470 56.679 58.100 0.081 0.000 1.029 547 Y CB 0.986 39.480 38.460 0.057 0.000 1.308 547 Y HN 0.080 nan 8.280 nan 0.000 0.461 548 Q N 0.756 120.716 119.800 0.266 0.000 2.630 548 Q HA 0.836 5.174 4.340 -0.003 0.000 0.295 548 Q C -2.392 173.709 176.000 0.169 0.000 0.944 548 Q CA -1.273 54.663 55.803 0.221 0.000 0.766 548 Q CB 2.935 31.786 28.738 0.188 0.000 1.471 548 Q HN 0.954 nan 8.270 nan 0.000 0.416 549 V N 0.856 120.851 119.914 0.135 0.000 2.817 549 V HA 0.512 4.630 4.120 -0.003 0.000 0.303 549 V C -2.841 173.249 176.094 -0.006 0.000 1.151 549 V CA -1.740 60.595 62.300 0.058 0.000 0.929 549 V CB 2.625 34.473 31.823 0.042 0.000 1.030 549 V HN 0.736 nan 8.190 nan 0.000 0.427 550 P HA 0.331 nan 4.420 nan 0.000 0.271 550 P C 0.528 177.761 177.300 -0.112 0.000 1.216 550 P CA 0.064 63.112 63.100 -0.086 0.000 0.776 550 P CB 0.823 32.489 31.700 -0.057 0.000 0.881 551 L N 1.076 122.190 121.223 -0.181 0.000 2.253 551 L HA 0.165 4.504 4.340 -0.003 0.000 0.205 551 L C 1.402 178.210 176.870 -0.103 0.000 1.078 551 L CA 0.871 55.541 54.840 -0.283 0.000 0.805 551 L CB -0.356 41.347 42.059 -0.593 0.000 0.963 551 L HN 0.418 nan 8.230 nan 0.000 0.459 552 A N -0.855 121.926 122.820 -0.065 0.000 3.837 552 A HA 0.501 4.819 4.320 -0.003 0.000 0.159 552 A C -0.015 177.563 177.584 -0.010 0.000 1.157 552 A CA -0.507 51.530 52.037 0.000 0.000 0.890 552 A CB 0.420 19.428 19.000 0.014 0.000 1.553 552 A HN -0.051 nan 8.150 nan 0.000 0.642 553 E N -0.267 119.933 120.200 -0.001 0.000 4.034 553 E HA 0.204 4.553 4.350 -0.003 0.000 0.297 553 E C -0.018 176.575 176.600 -0.012 0.000 1.372 553 E CA -0.260 56.139 56.400 -0.003 0.000 1.555 553 E CB -0.101 29.602 29.700 0.006 0.000 1.488 553 E HN 0.494 nan 8.360 nan 0.000 0.782 554 D N 0.285 120.682 120.400 -0.005 0.000 2.216 554 D HA -0.078 4.560 4.640 -0.003 0.000 0.208 554 D C 0.477 176.776 176.300 -0.002 0.000 0.960 554 D CA 0.887 54.884 54.000 -0.005 0.000 0.861 554 D CB -0.015 40.786 40.800 0.002 0.000 0.985 554 D HN 0.332 nan 8.370 nan 0.000 0.493 555 D N -0.126 120.276 120.400 0.004 0.000 2.587 555 D HA 0.020 4.658 4.640 -0.003 0.000 0.233 555 D C -0.479 175.828 176.300 0.011 0.000 1.213 555 D CA -0.203 53.801 54.000 0.008 0.000 0.827 555 D CB -0.588 40.218 40.800 0.010 0.000 1.006 555 D HN -0.223 nan 8.370 nan 0.000 0.490 556 T N 1.018 115.578 114.554 0.009 0.000 2.743 556 T HA 0.233 4.581 4.350 -0.003 0.000 0.293 556 T C 0.129 174.842 174.700 0.023 0.000 0.945 556 T CA -0.668 61.442 62.100 0.017 0.000 1.030 556 T CB 0.607 69.484 68.868 0.015 0.000 0.912 556 T HN 0.027 nan 8.240 nan 0.000 0.483 557 N N 2.229 120.954 118.700 0.041 0.000 2.518 557 N HA 0.568 5.307 4.740 -0.003 0.000 0.266 557 N C -0.419 175.138 175.510 0.078 0.000 1.196 557 N CA -0.099 52.987 53.050 0.060 0.000 0.947 557 N CB 0.693 39.229 38.487 0.083 0.000 1.098 557 N HN 0.863 nan 8.380 nan 0.000 0.450 558 A N 1.038 123.909 122.820 0.086 0.000 2.577 558 A HA 0.535 4.853 4.320 -0.003 0.000 0.297 558 A C -0.483 177.167 177.584 0.110 0.000 1.060 558 A CA -0.517 51.573 52.037 0.087 0.000 0.697 558 A CB 1.223 20.242 19.000 0.032 0.000 1.281 558 A HN 0.525 nan 8.150 nan 0.000 0.402 559 Q N 0.622 120.514 119.800 0.153 0.000 3.062 559 Q HA 0.431 4.769 4.340 -0.003 0.000 0.214 559 Q C -0.358 175.719 176.000 0.129 0.000 1.160 559 Q CA 0.122 56.017 55.803 0.152 0.000 0.318 559 Q CB 0.025 28.912 28.738 0.248 0.000 5.730 559 Q HN 0.700 nan 8.270 nan 0.000 0.318 560 K N 0.982 121.478 120.400 0.161 0.000 2.382 560 K HA 0.286 4.604 4.320 -0.003 0.000 0.275 560 K C -0.781 175.915 176.600 0.160 0.000 1.009 560 K CA 0.392 56.795 56.287 0.194 0.000 0.970 560 K CB 0.528 33.138 32.500 0.183 0.000 0.934 560 K HN 0.487 nan 8.250 nan 0.000 0.479 561 T N -0.067 114.605 114.554 0.196 0.000 2.928 561 T HA 0.574 4.922 4.350 -0.003 0.000 0.296 561 T C -0.433 174.367 174.700 0.166 0.000 1.000 561 T CA -0.881 61.298 62.100 0.133 0.000 0.989 561 T CB 0.385 69.287 68.868 0.057 0.000 1.005 561 T HN 0.368 nan 8.240 nan 0.000 0.442 562 I N 3.066 123.732 120.570 0.159 0.000 2.410 562 I HA 0.406 4.574 4.170 -0.003 0.000 0.286 562 I C -0.229 175.949 176.117 0.101 0.000 1.009 562 I CA -0.743 60.661 61.300 0.173 0.000 1.111 562 I CB 2.207 40.318 38.000 0.184 0.000 1.262 562 I HN 0.671 nan 8.210 nan 0.000 0.443 563 T N 3.975 118.561 114.554 0.055 0.000 2.797 563 T HA 0.433 4.781 4.350 -0.003 0.000 0.279 563 T C -0.851 173.850 174.700 0.001 0.000 0.991 563 T CA -0.635 61.496 62.100 0.052 0.000 0.979 563 T CB 1.579 70.476 68.868 0.049 0.000 0.943 563 T HN 0.354 nan 8.240 nan 0.000 0.444 564 D N 1.248 121.597 120.400 -0.084 0.000 2.780 564 D HA 0.515 5.153 4.640 -0.003 0.000 0.242 564 D C -0.835 175.181 176.300 -0.474 0.000 1.135 564 D CA -0.183 53.588 54.000 -0.382 0.000 0.859 564 D CB 1.797 42.528 40.800 -0.115 0.000 1.530 564 D HN 0.519 nan 8.370 nan 0.000 0.493 565 c N 2.054 119.928 118.600 -1.211 0.000 2.614 565 c HA 0.909 5.478 4.570 -0.003 0.000 0.320 565 c C -0.694 173.219 174.090 -0.295 0.000 1.200 565 c CA -0.830 55.116 56.329 -0.637 0.000 1.700 565 c CB 0.403 42.633 42.510 -0.467 0.000 2.275 565 c HN 0.642 nan 8.230 nan 0.000 0.492 566 F N -1.079 118.792 119.950 -0.132 0.000 2.770 566 F HA 0.679 5.204 4.527 -0.003 0.000 0.313 566 F C -1.777 174.066 175.800 0.071 0.000 1.154 566 F CA -1.391 56.599 58.000 -0.018 0.000 0.923 566 F CB 0.408 39.386 39.000 -0.038 0.000 1.301 566 F HN 0.315 nan 8.300 nan 0.000 0.449 567 L N 3.309 124.688 121.223 0.260 0.000 2.305 567 L HA 0.368 4.706 4.340 -0.003 0.000 0.281 567 L C -0.461 176.594 176.870 0.308 0.000 1.085 567 L CA -0.753 54.204 54.840 0.195 0.000 0.813 567 L CB 1.398 43.541 42.059 0.141 0.000 1.157 567 L HN 0.606 nan 8.230 nan 0.000 0.436 568 L N 5.224 126.616 121.223 0.281 0.000 2.426 568 L HA 0.268 4.606 4.340 -0.003 0.000 0.255 568 L C 0.345 177.309 176.870 0.157 0.000 1.080 568 L CA 0.626 55.597 54.840 0.219 0.000 0.960 568 L CB -0.124 41.987 42.059 0.088 0.000 1.326 568 L HN 0.950 nan 8.230 nan 0.000 0.441 569 E N 2.070 122.336 120.200 0.110 0.000 2.926 569 E HA -0.319 4.029 4.350 -0.003 0.000 0.368 569 E C 0.249 176.898 176.600 0.082 0.000 1.421 569 E CA 1.631 58.079 56.400 0.080 0.000 1.160 569 E CB -0.768 28.973 29.700 0.067 0.000 1.665 569 E HN 0.607 nan 8.360 nan 0.000 0.531 570 N N -0.079 118.668 118.700 0.078 0.000 2.405 570 N HA 0.084 4.823 4.740 -0.003 0.000 0.175 570 N C -0.073 175.469 175.510 0.054 0.000 1.051 570 N CA 0.954 54.038 53.050 0.056 0.000 0.899 570 N CB 0.838 39.348 38.487 0.039 0.000 1.000 570 N HN 0.187 nan 8.380 nan 0.000 0.451 571 V N 1.235 121.204 119.914 0.091 0.000 2.435 571 V HA 0.427 4.546 4.120 -0.003 0.000 0.290 571 V C -0.038 176.076 176.094 0.035 0.000 1.030 571 V CA -0.824 61.499 62.300 0.039 0.000 0.881 571 V CB 1.194 33.044 31.823 0.045 0.000 0.983 571 V HN -0.061 nan 8.190 nan 0.000 0.445 572 I N 6.742 127.252 120.570 -0.100 0.000 2.533 572 I HA 0.236 4.404 4.170 -0.003 0.000 0.284 572 I C -0.536 175.377 176.117 -0.340 0.000 1.109 572 I CA 0.365 61.578 61.300 -0.144 0.000 1.412 572 I CB 0.483 38.413 38.000 -0.117 0.000 1.396 572 I HN 0.665 nan 8.210 nan 0.000 0.543 573 W N 5.479 126.468 121.300 -0.518 0.000 2.761 573 W HA 0.513 5.171 4.660 -0.003 0.000 0.340 573 W C -0.795 175.252 176.519 -0.786 0.000 1.072 573 W CA -0.229 56.724 57.345 -0.653 0.000 1.215 573 W CB 1.735 30.699 29.460 -0.828 0.000 1.420 573 W HN 0.318 nan 8.180 nan 0.000 0.519 574 c N 3.584 122.073 118.600 -0.184 0.000 2.498 574 c HA 0.642 5.210 4.570 -0.003 0.000 0.316 574 c C -0.085 174.043 174.090 0.064 0.000 1.209 574 c CA -0.801 55.478 56.329 -0.084 0.000 1.518 574 c CB 0.143 42.709 42.510 0.094 0.000 2.147 574 c HN 0.419 nan 8.230 nan 0.000 0.483 575 I N 2.429 123.079 120.570 0.133 0.000 2.377 575 I HA 0.406 4.575 4.170 -0.003 0.000 0.293 575 I C -0.023 176.167 176.117 0.123 0.000 0.987 575 I CA 0.352 61.736 61.300 0.139 0.000 1.185 575 I CB 1.541 39.625 38.000 0.140 0.000 1.341 575 I HN 0.588 nan 8.210 nan 0.000 0.455 576 S N 6.851 122.640 115.700 0.149 0.000 2.707 576 S HA 0.425 4.894 4.470 -0.003 0.000 0.303 576 S C -0.565 174.137 174.600 0.169 0.000 1.132 576 S CA -0.493 57.814 58.200 0.179 0.000 1.046 576 S CB 1.409 64.767 63.200 0.264 0.000 1.004 576 S HN 0.471 nan 8.310 nan 0.000 0.483 577 L N 5.234 126.522 121.223 0.108 0.000 2.278 577 L HA 0.587 4.925 4.340 -0.003 0.000 0.287 577 L C -1.240 175.701 176.870 0.119 0.000 1.072 577 L CA -0.218 54.672 54.840 0.084 0.000 0.819 577 L CB 0.375 42.471 42.059 0.061 0.000 1.176 577 L HN 0.378 nan 8.230 nan 0.000 0.435 578 V N 5.202 125.203 119.914 0.145 0.000 2.407 578 V HA 0.267 4.385 4.120 -0.003 0.000 0.291 578 V C -0.084 176.040 176.094 0.050 0.000 1.018 578 V CA -0.778 61.596 62.300 0.123 0.000 0.842 578 V CB 1.534 33.464 31.823 0.178 0.000 0.996 578 V HN 0.711 nan 8.190 nan 0.000 0.426 579 E N 5.020 125.216 120.200 -0.006 0.000 2.415 579 E HA 0.271 4.620 4.350 -0.003 0.000 0.260 579 E C -0.778 175.718 176.600 -0.173 0.000 1.016 579 E CA 0.305 56.608 56.400 -0.162 0.000 0.924 579 E CB 0.777 30.407 29.700 -0.117 0.000 0.961 579 E HN 0.511 nan 8.360 nan 0.000 0.459 580 I N 4.631 125.036 120.570 -0.275 0.000 2.476 580 I HA 0.216 4.385 4.170 -0.003 0.000 0.281 580 I C -0.890 175.113 176.117 -0.190 0.000 1.040 580 I CA -0.542 60.678 61.300 -0.132 0.000 1.094 580 I CB 0.484 38.472 38.000 -0.019 0.000 1.219 580 I HN 0.447 nan 8.210 nan 0.000 0.450 581 Y N 2.774 123.090 120.300 0.026 0.000 2.654 581 Y HA 0.307 4.855 4.550 -0.003 0.000 0.328 581 Y C 1.098 177.005 175.900 0.012 0.000 1.174 581 Y CA -0.554 57.556 58.100 0.016 0.000 1.293 581 Y CB 0.592 39.057 38.460 0.010 0.000 1.464 581 Y HN 0.470 nan 8.280 nan 0.000 0.559 582 D N -0.437 120.095 120.400 0.221 0.000 2.837 582 D HA -0.170 4.468 4.640 -0.003 0.000 0.230 582 D C 0.740 177.085 176.300 0.075 0.000 1.152 582 D CA 1.392 55.458 54.000 0.110 0.000 0.736 582 D CB -1.014 39.837 40.800 0.086 0.000 1.084 582 D HN 0.771 nan 8.370 nan 0.000 0.429 583 T N -4.277 110.320 114.554 0.072 0.000 3.040 583 T HA 0.425 4.773 4.350 -0.003 0.000 0.250 583 T C 1.694 176.415 174.700 0.034 0.000 1.058 583 T CA 0.899 63.027 62.100 0.047 0.000 0.988 583 T CB 0.952 69.843 68.868 0.039 0.000 0.993 583 T HN 0.605 nan 8.240 nan 0.000 0.519 584 G N 1.494 110.315 108.800 0.035 0.000 2.176 584 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.253 584 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.253 584 G C -0.337 174.575 174.900 0.020 0.000 0.979 584 G CA -0.020 45.095 45.100 0.025 0.000 0.641 584 G HN 0.561 nan 8.290 nan 0.000 0.530 585 D N 0.206 120.619 120.400 0.021 0.000 2.339 585 D HA 0.446 5.085 4.640 -0.003 0.000 0.245 585 D C 1.828 178.137 176.300 0.015 0.000 1.115 585 D CA 0.507 54.515 54.000 0.014 0.000 0.917 585 D CB 1.373 42.178 40.800 0.010 0.000 1.192 585 D HN 0.312 nan 8.370 nan 0.000 0.428 586 S N 0.242 115.947 115.700 0.009 0.000 2.406 586 S HA -0.047 4.422 4.470 -0.003 0.000 0.228 586 S C 0.717 175.322 174.600 0.009 0.000 1.020 586 S CA 0.287 58.492 58.200 0.009 0.000 0.965 586 S CB 0.174 63.376 63.200 0.004 0.000 0.798 586 S HN 0.225 nan 8.310 nan 0.000 0.488 587 V N 2.478 122.395 119.914 0.005 0.000 2.326 587 V HA 0.481 4.599 4.120 -0.003 0.000 0.281 587 V C -0.771 175.325 176.094 0.003 0.000 1.015 587 V CA -0.752 61.548 62.300 0.001 0.000 0.823 587 V CB 0.919 32.736 31.823 -0.011 0.000 1.009 587 V HN 0.308 nan 8.190 nan 0.000 0.436 588 I N 6.719 127.300 120.570 0.019 0.000 2.337 588 I HA 0.488 4.656 4.170 -0.003 0.000 0.291 588 I C 0.516 176.620 176.117 -0.022 0.000 1.046 588 I CA 0.429 61.741 61.300 0.021 0.000 1.324 588 I CB 0.426 38.491 38.000 0.109 0.000 1.409 588 I HN 0.736 nan 8.210 nan 0.000 0.494 589 R N 5.978 126.445 120.500 -0.056 0.000 2.740 589 R HA 0.792 5.130 4.340 -0.003 0.000 0.273 589 R C -3.063 173.189 176.300 -0.080 0.000 0.998 589 R CA -1.866 54.196 56.100 -0.063 0.000 0.900 589 R CB 0.881 31.171 30.300 -0.017 0.000 1.223 589 R HN 0.117 nan 8.270 nan 0.000 0.466 590 P HA 0.126 nan 4.420 nan 0.000 0.271 590 P C -1.197 176.097 177.300 -0.010 0.000 1.233 590 P CA -0.449 62.620 63.100 -0.052 0.000 0.789 590 P CB 0.501 32.200 31.700 -0.001 0.000 0.951 591 K N 1.091 121.478 120.400 -0.022 0.000 2.270 591 K HA 0.511 4.829 4.320 -0.003 0.000 0.255 591 K C -1.028 175.464 176.600 -0.179 0.000 0.936 591 K CA -0.799 55.415 56.287 -0.122 0.000 0.809 591 K CB 1.206 33.609 32.500 -0.162 0.000 1.131 591 K HN 0.206 nan 8.250 nan 0.000 0.427 592 L N 3.746 124.752 121.223 -0.362 0.000 2.287 592 L HA 0.437 4.775 4.340 -0.003 0.000 0.287 592 L C -0.911 175.726 176.870 -0.390 0.000 1.022 592 L CA -0.092 54.540 54.840 -0.347 0.000 0.814 592 L CB 0.335 42.000 42.059 -0.655 0.000 1.217 592 L HN 0.464 nan 8.230 nan 0.000 0.420 593 F N 1.971 121.867 119.950 -0.090 0.000 2.458 593 F HA 0.766 5.291 4.527 -0.003 0.000 0.330 593 F C 0.455 176.221 175.800 -0.056 0.000 1.082 593 F CA -0.728 57.231 58.000 -0.068 0.000 0.995 593 F CB 1.672 40.629 39.000 -0.072 0.000 1.170 593 F HN 0.454 nan 8.300 nan 0.000 0.478 594 A N 2.319 125.230 122.820 0.152 0.000 2.318 594 A HA 0.792 5.111 4.320 -0.003 0.000 0.317 594 A C -1.428 176.249 177.584 0.155 0.000 1.159 594 A CA -0.627 51.520 52.037 0.184 0.000 0.799 594 A CB 0.930 20.047 19.000 0.194 0.000 1.194 594 A HN 0.534 nan 8.150 nan 0.000 0.479 595 V N 2.909 122.824 119.914 0.001 0.000 2.531 595 V HA 0.379 4.497 4.120 -0.003 0.000 0.301 595 V C 0.095 175.877 176.094 -0.521 0.000 1.034 595 V CA -0.840 61.265 62.300 -0.325 0.000 0.865 595 V CB 1.742 33.094 31.823 -0.785 0.000 0.995 595 V HN 0.913 nan 8.190 nan 0.000 0.424 596 K N 4.965 124.854 120.400 -0.852 0.000 2.276 596 K HA 0.400 4.719 4.320 -0.003 0.000 0.285 596 K C -0.630 175.611 176.600 -0.598 0.000 1.062 596 K CA -0.608 54.961 56.287 -1.197 0.000 0.918 596 K CB 0.658 32.418 32.500 -1.233 0.000 1.055 596 K HN 0.488 nan 8.250 nan 0.000 0.477 597 I N 6.918 127.204 120.570 -0.473 0.000 2.416 597 I HA 0.192 4.360 4.170 -0.003 0.000 0.288 597 I C -1.938 174.050 176.117 -0.214 0.000 1.051 597 I CA -2.794 58.382 61.300 -0.207 0.000 1.375 597 I CB 0.418 38.359 38.000 -0.097 0.000 1.407 597 I HN 0.528 nan 8.210 nan 0.000 0.516 598 P HA 0.318 nan 4.420 nan 0.000 0.278 598 P C 0.126 177.339 177.300 -0.145 0.000 1.238 598 P CA -0.409 62.570 63.100 -0.203 0.000 0.794 598 P CB 1.291 32.823 31.700 -0.279 0.000 0.955 599 A N 2.081 124.828 122.820 -0.123 0.000 1.887 599 A HA 0.021 4.339 4.320 -0.003 0.000 0.212 599 A C 0.933 178.471 177.584 -0.077 0.000 1.198 599 A CA 1.063 53.052 52.037 -0.080 0.000 0.628 599 A CB -0.683 18.278 19.000 -0.065 0.000 0.847 599 A HN 0.584 nan 8.150 nan 0.000 0.449 600 Q N -1.762 117.984 119.800 -0.090 0.000 2.260 600 Q HA 0.406 4.744 4.340 -0.003 0.000 0.238 600 Q C 0.313 176.241 176.000 -0.121 0.000 0.948 600 Q CA -0.063 55.690 55.803 -0.083 0.000 0.895 600 Q CB 1.274 29.971 28.738 -0.069 0.000 1.218 600 Q HN 0.425 nan 8.270 nan 0.000 0.470 601 c N -0.212 118.328 118.600 -0.099 0.000 2.926 601 c HA 0.173 4.741 4.570 -0.003 0.000 0.272 601 c C 0.746 174.776 174.090 -0.100 0.000 1.249 601 c CA -0.089 56.167 56.329 -0.121 0.000 1.691 601 c CB -0.762 41.710 42.510 -0.064 0.000 1.983 601 c HN 0.836 nan 8.230 nan 0.000 0.615 602 S N 0.448 116.103 115.700 -0.076 0.000 2.681 602 S HA 0.570 5.038 4.470 -0.003 0.000 0.270 602 S C -0.326 174.232 174.600 -0.070 0.000 1.209 602 S CA -0.179 57.985 58.200 -0.060 0.000 0.988 602 S CB 0.749 63.925 63.200 -0.042 0.000 1.006 602 S HN 0.643 nan 8.310 nan 0.000 0.558 603 E N 0.000 120.167 120.200 -0.054 0.000 2.725 603 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 603 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 603 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 603 E HN 0.000 nan 8.360 nan 0.000 0.440