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 3k7l_1_A DATA FIRST_RESID 192 DATA SEQUENCE TNTPEQDRYL QAKKYIEFYV VVDNIMYRHY KRDQPVIKRK VYEMINTMNM DATA SEQUENCE IYRRLNFHIA LIGLEIWSNI NEINVQSDVR ATLNLFGEWR EKKLLPRKRN DATA SEQUENCE DNAQLLTGID FNGTPVGLAY IGSIcNPKTS AAVVQDYSSR TRMVAITMAH DATA SEQUENCE EMGHNLGMNH DRGFcTCGFX XXXXXXXXXX XXYQFSScSV REHQRYLLRD DATA SEQUENCE RPQcILNKPL STDIVSPPIc GNYFVEVGEE cDcGSPADcQ SAccNATTcK DATA SEQUENCE LQHEAQcDSE EccEKcKFKG ARAEcRAAKD DcDLPELcTG QSAEcPTDVF DATA SEQUENCE QRNGLPcQNN QGYcYNGKcP IMTNQcIALR GPGVKVSRDS cFTLNQRTRG DATA SEQUENCE cGLcRMEYGR KIPcAAKDVK cGRLFcKRRN SMIcNcSISP RDPNYGMVEP DATA SEQUENCE GTKcGDGMVc SNRQcVDVKT AY 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 192 T HA 0.000 nan 4.350 nan 0.000 0.228 192 T C 0.000 174.700 174.700 -0.001 0.000 1.109 192 T CA 0.000 62.100 62.100 0.001 0.000 1.349 192 T CB 0.000 68.869 68.868 0.001 0.000 0.612 193 N N 4.308 123.009 118.700 0.002 0.000 2.434 193 N HA 0.283 5.020 4.740 -0.006 0.000 0.268 193 N C 0.390 175.902 175.510 0.003 0.000 1.256 193 N CA 0.967 54.019 53.050 0.003 0.000 0.914 193 N CB 1.151 39.645 38.487 0.011 0.000 1.088 193 N HN 0.823 nan 8.380 nan 0.000 0.478 194 T N 1.271 115.824 114.554 -0.002 0.000 2.937 194 T HA 0.056 4.402 4.350 -0.006 0.000 0.316 194 T C -1.267 173.438 174.700 0.009 0.000 1.079 194 T CA -1.143 60.957 62.100 -0.001 0.000 1.131 194 T CB 0.848 69.711 68.868 -0.008 0.000 1.000 194 T HN 0.314 nan 8.240 nan 0.000 0.549 195 P HA -0.223 nan 4.420 nan 0.000 0.217 195 P C 1.307 178.622 177.300 0.024 0.000 1.151 195 P CA 1.755 64.865 63.100 0.016 0.000 0.849 195 P CB 0.089 31.796 31.700 0.012 0.000 0.787 196 E N 0.816 121.029 120.200 0.020 0.000 2.204 196 E HA -0.196 4.150 4.350 -0.006 0.000 0.194 196 E C 2.018 178.654 176.600 0.061 0.000 0.989 196 E CA 1.376 57.797 56.400 0.033 0.000 0.824 196 E CB -1.108 28.603 29.700 0.019 0.000 0.756 196 E HN 0.311 nan 8.360 nan 0.000 0.477 197 Q N 0.195 120.019 119.800 0.040 0.000 2.020 197 Q HA -0.110 4.226 4.340 -0.006 0.000 0.198 197 Q C 1.663 177.734 176.000 0.119 0.000 0.974 197 Q CA 1.459 57.298 55.803 0.062 0.000 0.829 197 Q CB -0.129 28.614 28.738 0.009 0.000 0.894 197 Q HN 0.336 nan 8.270 nan 0.000 0.433 198 D N 0.147 120.587 120.400 0.067 0.000 2.190 198 D HA -0.164 4.472 4.640 -0.006 0.000 0.200 198 D C 1.864 178.193 176.300 0.048 0.000 0.992 198 D CA 1.119 55.151 54.000 0.052 0.000 0.854 198 D CB 0.013 40.831 40.800 0.031 0.000 0.936 198 D HN -0.012 nan 8.370 nan 0.000 0.462 199 R N -0.565 119.973 120.500 0.063 0.000 2.075 199 R HA 0.002 4.338 4.340 -0.006 0.000 0.220 199 R C 2.039 178.370 176.300 0.052 0.000 1.118 199 R CA 0.416 56.542 56.100 0.044 0.000 0.986 199 R CB -1.265 29.060 30.300 0.042 0.000 0.884 199 R HN 0.231 nan 8.270 nan 0.000 0.439 200 Y N 0.518 120.803 120.300 -0.025 0.000 2.173 200 Y HA -0.251 4.296 4.550 -0.005 0.000 0.282 200 Y C 1.317 177.189 175.900 -0.047 0.000 1.192 200 Y CA 1.558 59.638 58.100 -0.035 0.000 1.176 200 Y CB -0.257 38.182 38.460 -0.035 0.000 0.969 200 Y HN 0.005 nan 8.280 nan 0.000 0.519 201 L N 0.473 121.661 121.223 -0.059 0.000 2.549 201 L HA -0.134 4.202 4.340 -0.006 0.000 0.229 201 L C 1.591 178.348 176.870 -0.188 0.000 1.158 201 L CA 1.384 56.136 54.840 -0.147 0.000 0.842 201 L CB -0.681 41.379 42.059 0.002 0.000 0.952 201 L HN 0.449 nan 8.230 nan 0.000 0.452 202 Q N -1.570 118.122 119.800 -0.179 0.000 2.214 202 Q HA 0.345 4.681 4.340 -0.006 0.000 0.229 202 Q C 0.643 176.540 176.000 -0.171 0.000 0.835 202 Q CA 0.119 55.842 55.803 -0.132 0.000 0.953 202 Q CB 0.659 29.358 28.738 -0.066 0.000 1.131 202 Q HN 0.333 nan 8.270 nan 0.000 0.501 203 A N 2.579 125.254 122.820 -0.241 0.000 2.492 203 A HA 0.118 4.434 4.320 -0.006 0.000 0.254 203 A C 0.318 177.716 177.584 -0.309 0.000 1.091 203 A CA -0.122 51.780 52.037 -0.225 0.000 0.768 203 A CB 0.148 19.014 19.000 -0.223 0.000 1.028 203 A HN 0.044 nan 8.150 nan 0.000 0.498 204 K N 2.522 122.764 120.400 -0.263 0.000 2.569 204 K HA -0.002 4.315 4.320 -0.006 0.000 0.280 204 K C -0.214 176.000 176.600 -0.645 0.000 0.984 204 K CA 0.596 56.630 56.287 -0.422 0.000 1.064 204 K CB 0.124 32.435 32.500 -0.316 0.000 0.866 204 K HN 0.585 nan 8.250 nan 0.000 0.492 205 K N 2.473 122.304 120.400 -0.947 0.000 2.395 205 K HA 0.461 4.777 4.320 -0.006 0.000 0.247 205 K C -0.770 175.199 176.600 -1.053 0.000 0.973 205 K CA -0.828 54.858 56.287 -1.002 0.000 0.828 205 K CB 1.382 32.975 32.500 -1.511 0.000 1.272 205 K HN 0.451 nan 8.250 nan 0.000 0.439 206 Y N 0.028 120.203 120.300 -0.208 0.000 2.492 206 Y HA 0.505 5.051 4.550 -0.008 0.000 0.346 206 Y C -0.137 175.794 175.900 0.052 0.000 0.997 206 Y CA -0.900 57.186 58.100 -0.024 0.000 1.025 206 Y CB 1.997 40.467 38.460 0.018 0.000 1.263 206 Y HN 0.309 nan 8.280 nan 0.000 0.454 207 I N 2.487 123.190 120.570 0.222 0.000 2.382 207 I HA 0.277 4.443 4.170 -0.006 0.000 0.286 207 I C -0.762 175.436 176.117 0.136 0.000 1.002 207 I CA -0.704 60.690 61.300 0.157 0.000 1.135 207 I CB 1.562 39.589 38.000 0.046 0.000 1.288 207 I HN 0.588 nan 8.210 nan 0.000 0.448 208 E N 6.012 126.306 120.200 0.157 0.000 2.029 208 E HA 0.154 4.500 4.350 -0.006 0.000 0.276 208 E C -0.968 175.783 176.600 0.253 0.000 1.163 208 E CA -0.146 56.351 56.400 0.161 0.000 0.909 208 E CB 0.613 30.389 29.700 0.126 0.000 1.046 208 E HN 0.243 nan 8.360 nan 0.000 0.406 209 F N 3.613 123.601 119.950 0.062 0.000 2.421 209 F HA 0.354 4.875 4.527 -0.011 0.000 0.337 209 F C -1.057 174.837 175.800 0.157 0.000 1.105 209 F CA -1.543 56.509 58.000 0.087 0.000 1.049 209 F CB 0.694 39.705 39.000 0.018 0.000 1.139 209 F HN 0.307 nan 8.300 nan 0.000 0.479 210 Y N 4.992 125.114 120.300 -0.298 0.000 2.376 210 Y HA 0.662 5.210 4.550 -0.003 0.000 0.340 210 Y C -1.463 174.105 175.900 -0.552 0.000 0.965 210 Y CA -0.850 57.067 58.100 -0.306 0.000 1.078 210 Y CB 1.506 39.920 38.460 -0.077 0.000 1.193 210 Y HN 0.363 nan 8.280 nan 0.000 0.452 211 V N 6.335 125.907 119.914 -0.571 0.000 2.628 211 V HA 0.609 4.725 4.120 -0.006 0.000 0.306 211 V C -0.922 174.980 176.094 -0.321 0.000 1.045 211 V CA -0.897 61.145 62.300 -0.429 0.000 0.905 211 V CB 1.835 33.410 31.823 -0.413 0.000 0.997 211 V HN 0.558 nan 8.190 nan 0.000 0.436 212 V N 4.304 124.083 119.914 -0.225 0.000 2.540 212 V HA 0.512 4.628 4.120 -0.006 0.000 0.302 212 V C -0.413 175.383 176.094 -0.498 0.000 1.035 212 V CA -0.648 61.423 62.300 -0.383 0.000 0.873 212 V CB 2.069 33.658 31.823 -0.390 0.000 0.992 212 V HN 0.581 nan 8.190 nan 0.000 0.428 213 V N 4.713 124.322 119.914 -0.508 0.000 2.398 213 V HA 0.399 4.516 4.120 -0.006 0.000 0.286 213 V C -0.143 175.709 176.094 -0.403 0.000 1.026 213 V CA -0.569 61.512 62.300 -0.364 0.000 0.868 213 V CB 1.769 33.466 31.823 -0.210 0.000 0.982 213 V HN 1.051 nan 8.190 nan 0.000 0.443 214 D N 3.240 123.485 120.400 -0.259 0.000 2.432 214 D HA 0.073 4.709 4.640 -0.006 0.000 0.258 214 D C 0.874 177.252 176.300 0.130 0.000 1.146 214 D CA -0.554 53.420 54.000 -0.043 0.000 1.015 214 D CB 0.859 41.674 40.800 0.025 0.000 1.107 214 D HN 0.361 nan 8.370 nan 0.000 0.529 215 N N -0.772 118.077 118.700 0.248 0.000 2.223 215 N HA -0.126 4.610 4.740 -0.006 0.000 0.185 215 N C 1.593 177.247 175.510 0.240 0.000 1.016 215 N CA 0.839 54.042 53.050 0.255 0.000 0.863 215 N CB -0.003 38.609 38.487 0.209 0.000 0.983 215 N HN 0.353 nan 8.380 nan 0.000 0.429 216 I N 0.514 121.167 120.570 0.140 0.000 2.500 216 I HA -0.140 4.026 4.170 -0.006 0.000 0.252 216 I C 2.103 178.281 176.117 0.102 0.000 1.142 216 I CA 0.879 62.233 61.300 0.089 0.000 1.451 216 I CB -0.991 37.020 38.000 0.018 0.000 1.093 216 I HN 0.433 nan 8.210 nan 0.000 0.430 217 M N -0.360 119.304 119.600 0.106 0.000 2.254 217 M HA -0.261 4.215 4.480 -0.006 0.000 0.265 217 M C 2.484 178.963 176.300 0.298 0.000 1.066 217 M CA 1.599 56.994 55.300 0.158 0.000 1.123 217 M CB -0.310 32.359 32.600 0.116 0.000 1.388 217 M HN 0.174 nan 8.290 nan 0.000 0.425 218 Y N 1.315 121.684 120.300 0.116 0.000 2.089 218 Y HA -0.210 4.335 4.550 -0.008 0.000 0.282 218 Y C 2.141 178.116 175.900 0.125 0.000 1.139 218 Y CA 1.972 60.139 58.100 0.111 0.000 1.123 218 Y CB -0.491 38.009 38.460 0.066 0.000 0.980 218 Y HN 0.181 nan 8.280 nan 0.000 0.493 219 R N -0.986 119.505 120.500 -0.015 0.000 2.127 219 R HA -0.232 4.104 4.340 -0.006 0.000 0.238 219 R C 2.091 178.332 176.300 -0.098 0.000 1.134 219 R CA 1.629 57.634 56.100 -0.158 0.000 0.975 219 R CB -0.849 29.430 30.300 -0.034 0.000 0.865 219 R HN 0.541 nan 8.270 nan 0.000 0.447 220 H N -0.408 118.595 119.070 -0.111 0.000 2.423 220 H HA -0.100 4.451 4.556 -0.007 0.000 0.297 220 H C 0.446 175.588 175.328 -0.310 0.000 1.075 220 H CA 1.232 57.154 56.048 -0.211 0.000 1.342 220 H CB 0.093 29.709 29.762 -0.243 0.000 1.395 220 H HN 0.132 nan 8.280 nan 0.000 0.530 221 Y N 1.392 121.643 120.300 -0.082 0.000 2.718 221 Y HA 0.188 4.737 4.550 -0.003 0.000 0.322 221 Y C 0.229 176.010 175.900 -0.198 0.000 1.122 221 Y CA -0.418 57.603 58.100 -0.130 0.000 1.348 221 Y CB 0.116 38.546 38.460 -0.050 0.000 1.174 221 Y HN 0.040 nan 8.280 nan 0.000 0.523 222 K N 0.011 120.318 120.400 -0.155 0.000 3.069 222 K HA -0.317 3.999 4.320 -0.006 0.000 0.267 222 K C 0.445 176.900 176.600 -0.242 0.000 1.082 222 K CA 0.961 57.140 56.287 -0.180 0.000 0.782 222 K CB -1.764 30.666 32.500 -0.116 0.000 1.230 222 K HN 0.741 nan 8.250 nan 0.000 0.488 223 R N -1.264 118.938 120.500 -0.496 0.000 3.989 223 R HA -0.186 4.150 4.340 -0.006 0.000 0.377 223 R C -0.172 175.998 176.300 -0.217 0.000 1.158 223 R CA 1.399 56.980 56.100 -0.864 0.000 1.035 223 R CB -1.200 28.801 30.300 -0.498 0.000 1.557 223 R HN 0.359 nan 8.270 nan 0.000 0.551 224 D N 1.135 121.477 120.400 -0.097 0.000 2.453 224 D HA 0.100 4.736 4.640 -0.006 0.000 0.223 224 D C 1.123 177.451 176.300 0.047 0.000 1.183 224 D CA 0.113 54.117 54.000 0.008 0.000 0.933 224 D CB 0.665 41.463 40.800 -0.004 0.000 1.038 224 D HN 0.246 nan 8.370 nan 0.000 0.513 225 Q N 2.651 122.510 119.800 0.098 0.000 2.046 225 Q HA -0.081 4.255 4.340 -0.006 0.000 0.200 225 Q C -0.783 175.214 176.000 -0.006 0.000 0.975 225 Q CA 1.119 56.970 55.803 0.079 0.000 0.836 225 Q CB -0.610 28.189 28.738 0.101 0.000 0.896 225 Q HN 0.425 nan 8.270 nan 0.000 0.428 226 P HA -0.151 nan 4.420 nan 0.000 0.216 226 P C 1.423 178.679 177.300 -0.073 0.000 1.150 226 P CA 1.102 64.188 63.100 -0.023 0.000 0.843 226 P CB -0.018 31.686 31.700 0.008 0.000 0.787 227 V N -0.324 119.548 119.914 -0.071 0.000 2.295 227 V HA -0.233 3.883 4.120 -0.006 0.000 0.246 227 V C 2.375 178.322 176.094 -0.245 0.000 1.049 227 V CA 1.654 63.887 62.300 -0.112 0.000 1.024 227 V CB -1.078 30.715 31.823 -0.052 0.000 0.648 227 V HN 0.054 nan 8.190 nan 0.000 0.447 228 I N -0.378 120.026 120.570 -0.277 0.000 2.226 228 I HA -0.265 3.901 4.170 -0.006 0.000 0.245 228 I C 2.518 178.404 176.117 -0.385 0.000 1.100 228 I CA 1.657 62.722 61.300 -0.392 0.000 1.374 228 I CB -0.468 37.386 38.000 -0.243 0.000 1.057 228 I HN 0.271 nan 8.210 nan 0.000 0.413 229 K N 0.657 120.847 120.400 -0.351 0.000 2.097 229 K HA -0.139 4.177 4.320 -0.006 0.000 0.206 229 K C 2.261 178.287 176.600 -0.957 0.000 1.049 229 K CA 1.207 57.121 56.287 -0.622 0.000 0.933 229 K CB -0.142 32.107 32.500 -0.418 0.000 0.717 229 K HN 0.229 nan 8.250 nan 0.000 0.442 230 R N 1.001 121.215 120.500 -0.476 0.000 2.096 230 R HA -0.102 4.234 4.340 -0.006 0.000 0.235 230 R C 2.101 178.248 176.300 -0.255 0.000 1.127 230 R CA 1.453 57.395 56.100 -0.264 0.000 0.968 230 R CB -0.055 30.206 30.300 -0.063 0.000 0.861 230 R HN 0.090 nan 8.270 nan 0.000 0.440 231 K N -0.089 120.135 120.400 -0.293 0.000 2.103 231 K HA -0.030 4.286 4.320 -0.006 0.000 0.204 231 K C 1.983 178.456 176.600 -0.211 0.000 1.052 231 K CA 0.889 57.043 56.287 -0.222 0.000 0.945 231 K CB 0.082 32.416 32.500 -0.276 0.000 0.722 231 K HN -0.022 nan 8.250 nan 0.000 0.443 232 V N 0.953 120.676 119.914 -0.319 0.000 2.332 232 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 232 V C 1.836 177.870 176.094 -0.100 0.000 1.055 232 V CA 1.731 63.888 62.300 -0.238 0.000 1.038 232 V CB -0.611 31.031 31.823 -0.301 0.000 0.651 232 V HN 0.317 nan 8.190 nan 0.000 0.450 233 Y N 0.463 120.742 120.300 -0.035 0.000 2.224 233 Y HA -0.210 4.353 4.550 0.023 0.000 0.289 233 Y C 2.597 178.502 175.900 0.009 0.000 1.146 233 Y CA 1.219 59.316 58.100 -0.006 0.000 1.182 233 Y CB -0.321 38.137 38.460 -0.002 0.000 0.983 233 Y HN 0.336 nan 8.280 nan 0.000 0.524 234 E N 0.377 120.646 120.200 0.115 0.000 2.051 234 E HA -0.221 4.125 4.350 -0.006 0.000 0.192 234 E C 2.168 178.806 176.600 0.063 0.000 0.991 234 E CA 1.466 57.912 56.400 0.076 0.000 0.799 234 E CB -0.290 29.433 29.700 0.038 0.000 0.748 234 E HN 0.528 nan 8.360 nan 0.000 0.449 235 M N 0.474 120.097 119.600 0.038 0.000 2.088 235 M HA -0.223 4.253 4.480 -0.006 0.000 0.256 235 M C 2.397 178.738 176.300 0.068 0.000 1.071 235 M CA 1.361 56.685 55.300 0.040 0.000 1.097 235 M CB -0.388 32.224 32.600 0.019 0.000 1.315 235 M HN 0.142 nan 8.290 nan 0.000 0.406 236 I N 0.569 121.200 120.570 0.102 0.000 2.226 236 I HA -0.271 3.895 4.170 -0.006 0.000 0.245 236 I C 2.146 178.304 176.117 0.068 0.000 1.100 236 I CA 1.543 62.903 61.300 0.101 0.000 1.374 236 I CB -1.551 36.534 38.000 0.141 0.000 1.057 236 I HN 0.390 nan 8.210 nan 0.000 0.413 237 N N 0.663 119.419 118.700 0.092 0.000 2.094 237 N HA -0.186 4.550 4.740 -0.006 0.000 0.191 237 N C 1.744 177.304 175.510 0.084 0.000 1.023 237 N CA 2.179 55.285 53.050 0.095 0.000 0.857 237 N CB -0.161 38.391 38.487 0.108 0.000 1.013 237 N HN 0.253 nan 8.380 nan 0.000 0.426 238 T N 0.580 115.174 114.554 0.066 0.000 2.746 238 T HA -0.114 4.232 4.350 -0.006 0.000 0.267 238 T C 1.917 176.612 174.700 -0.008 0.000 1.039 238 T CA 1.475 63.600 62.100 0.042 0.000 1.142 238 T CB -0.188 68.701 68.868 0.035 0.000 0.866 238 T HN 0.292 nan 8.240 nan 0.000 0.444 239 M N 1.072 120.678 119.600 0.009 0.000 2.080 239 M HA -0.112 4.364 4.480 -0.006 0.000 0.260 239 M C 2.148 178.504 176.300 0.094 0.000 1.068 239 M CA 1.733 57.053 55.300 0.033 0.000 1.109 239 M CB -0.640 31.967 32.600 0.011 0.000 1.342 239 M HN 0.249 nan 8.290 nan 0.000 0.405 240 N N -0.027 118.711 118.700 0.063 0.000 2.244 240 N HA -0.060 4.676 4.740 -0.006 0.000 0.183 240 N C 1.714 177.313 175.510 0.148 0.000 1.016 240 N CA 1.120 54.230 53.050 0.099 0.000 0.866 240 N CB -0.052 38.480 38.487 0.074 0.000 0.980 240 N HN 0.320 nan 8.380 nan 0.000 0.430 241 M N 0.108 119.780 119.600 0.121 0.000 2.132 241 M HA -0.095 4.381 4.480 -0.006 0.000 0.263 241 M C 1.772 178.114 176.300 0.069 0.000 1.065 241 M CA 1.297 56.682 55.300 0.142 0.000 1.122 241 M CB -0.290 32.424 32.600 0.190 0.000 1.365 241 M HN 0.177 nan 8.290 nan 0.000 0.411 242 I N -1.434 119.070 120.570 -0.111 0.000 2.315 242 I HA -0.254 3.913 4.170 -0.006 0.000 0.248 242 I C 1.586 177.595 176.117 -0.179 0.000 1.117 242 I CA 1.290 62.403 61.300 -0.313 0.000 1.404 242 I CB -0.257 37.373 38.000 -0.616 0.000 1.071 242 I HN 0.189 nan 8.210 nan 0.000 0.419 243 Y N 0.437 120.725 120.300 -0.019 0.000 2.490 243 Y HA 0.090 4.635 4.550 -0.008 0.000 0.281 243 Y C 2.345 178.291 175.900 0.077 0.000 1.174 243 Y CA 0.208 58.330 58.100 0.037 0.000 1.295 243 Y CB -0.261 38.195 38.460 -0.007 0.000 1.062 243 Y HN -0.018 nan 8.280 nan 0.000 0.522 244 R N 0.552 121.147 120.500 0.158 0.000 2.070 244 R HA -0.189 4.147 4.340 -0.006 0.000 0.233 244 R C 2.371 178.704 176.300 0.054 0.000 1.137 244 R CA 1.888 58.033 56.100 0.075 0.000 0.945 244 R CB -0.187 30.125 30.300 0.021 0.000 0.845 244 R HN 0.379 nan 8.270 nan 0.000 0.430 245 R N 0.713 121.255 120.500 0.069 0.000 2.293 245 R HA -0.073 4.263 4.340 -0.006 0.000 0.219 245 R C 1.412 177.782 176.300 0.117 0.000 1.091 245 R CA 1.164 57.308 56.100 0.074 0.000 1.004 245 R CB -0.220 30.131 30.300 0.085 0.000 0.865 245 R HN 0.271 nan 8.270 nan 0.000 0.469 246 L N 0.351 121.684 121.223 0.183 0.000 2.567 246 L HA 0.148 4.484 4.340 -0.006 0.000 0.225 246 L C -0.036 177.027 176.870 0.321 0.000 1.119 246 L CA 0.019 55.033 54.840 0.289 0.000 0.871 246 L CB -0.222 42.060 42.059 0.372 0.000 1.036 246 L HN 0.305 nan 8.230 nan 0.000 0.459 247 N N -0.954 117.847 118.700 0.169 0.000 2.901 247 N HA -0.179 4.557 4.740 -0.006 0.000 0.248 247 N C -0.417 175.013 175.510 -0.134 0.000 1.044 247 N CA 0.865 53.905 53.050 -0.017 0.000 0.847 247 N CB -1.518 36.901 38.487 -0.114 0.000 1.127 247 N HN 0.183 nan 8.380 nan 0.000 0.562 248 F N 0.248 120.176 119.950 -0.036 0.000 2.450 248 F HA 0.412 4.934 4.527 -0.008 0.000 0.332 248 F C 0.839 176.604 175.800 -0.058 0.000 1.093 248 F CA -0.670 57.260 58.000 -0.117 0.000 1.003 248 F CB 1.382 40.266 39.000 -0.192 0.000 1.151 248 F HN -0.012 nan 8.300 nan 0.000 0.474 249 H N 2.754 121.793 119.070 -0.050 0.000 2.529 249 H HA 0.616 5.165 4.556 -0.011 0.000 0.348 249 H C -1.391 173.936 175.328 -0.001 0.000 1.079 249 H CA -0.689 55.365 56.048 0.011 0.000 1.198 249 H CB 1.167 30.961 29.762 0.053 0.000 1.521 249 H HN 0.443 nan 8.280 nan 0.000 0.514 250 I N 4.292 124.479 120.570 -0.637 0.000 2.321 250 I HA 0.474 4.640 4.170 -0.006 0.000 0.291 250 I C -0.276 175.518 176.117 -0.539 0.000 0.998 250 I CA -0.101 60.935 61.300 -0.440 0.000 1.227 250 I CB 1.487 39.249 38.000 -0.397 0.000 1.368 250 I HN 0.750 nan 8.210 nan 0.000 0.466 251 A N 6.717 129.416 122.820 -0.202 0.000 2.291 251 A HA 0.657 4.973 4.320 -0.006 0.000 0.311 251 A C -0.873 176.740 177.584 0.049 0.000 1.224 251 A CA -0.626 51.345 52.037 -0.111 0.000 0.821 251 A CB 0.682 19.586 19.000 -0.159 0.000 1.172 251 A HN 0.628 nan 8.150 nan 0.000 0.494 252 L N 4.688 125.950 121.223 0.065 0.000 2.385 252 L HA 0.389 4.725 4.340 -0.006 0.000 0.281 252 L C 0.723 177.624 176.870 0.053 0.000 1.106 252 L CA 0.175 55.074 54.840 0.098 0.000 0.856 252 L CB 0.081 42.203 42.059 0.104 0.000 1.186 252 L HN 0.692 nan 8.230 nan 0.000 0.453 253 I N 1.770 122.378 120.570 0.063 0.000 4.018 253 I HA 0.618 4.784 4.170 -0.006 0.000 0.337 253 I C 0.618 176.756 176.117 0.034 0.000 1.327 253 I CA -0.020 61.319 61.300 0.065 0.000 1.100 253 I CB -0.025 38.038 38.000 0.105 0.000 1.025 253 I HN 0.605 nan 8.210 nan 0.000 0.396 254 G N 1.750 110.478 108.800 -0.120 0.000 2.655 254 G HA2 0.549 4.505 3.960 -0.006 0.000 0.296 254 G HA3 0.549 4.505 3.960 -0.006 0.000 0.296 254 G C -2.340 172.117 174.900 -0.739 0.000 1.485 254 G CA -0.548 44.331 45.100 -0.368 0.000 0.869 254 G HN 0.060 nan 8.290 nan 0.000 0.540 255 L N 0.839 121.737 121.223 -0.542 0.000 2.482 255 L HA 0.798 5.134 4.340 -0.006 0.000 0.269 255 L C -0.573 176.099 176.870 -0.330 0.000 0.967 255 L CA -0.828 53.737 54.840 -0.458 0.000 0.851 255 L CB 1.843 43.777 42.059 -0.208 0.000 1.242 255 L HN 0.759 nan 8.230 nan 0.000 0.404 256 E N 5.036 125.045 120.200 -0.318 0.000 2.234 256 E HA 0.583 4.930 4.350 -0.006 0.000 0.266 256 E C -1.525 174.944 176.600 -0.218 0.000 0.877 256 E CA -0.798 55.529 56.400 -0.123 0.000 0.758 256 E CB 1.709 31.481 29.700 0.121 0.000 1.170 256 E HN 0.594 nan 8.360 nan 0.000 0.415 257 I N 3.191 123.665 120.570 -0.160 0.000 2.331 257 I HA 0.184 4.350 4.170 -0.006 0.000 0.292 257 I C -0.276 175.772 176.117 -0.114 0.000 0.998 257 I CA -0.485 60.690 61.300 -0.209 0.000 1.267 257 I CB 0.567 38.457 38.000 -0.183 0.000 1.386 257 I HN 0.530 nan 8.210 nan 0.000 0.476 258 W N 5.581 126.770 121.300 -0.185 0.000 1.518 258 W HA 0.189 4.846 4.660 -0.004 0.000 0.426 258 W C 1.342 177.654 176.519 -0.346 0.000 0.675 258 W CA -0.703 56.527 57.345 -0.191 0.000 1.936 258 W CB -0.638 28.739 29.460 -0.138 0.000 1.749 258 W HN 0.698 nan 8.180 nan 0.000 0.247 259 S N -1.307 114.165 115.700 -0.379 0.000 2.595 259 S HA -0.177 4.289 4.470 -0.006 0.000 0.235 259 S C 1.369 175.780 174.600 -0.315 0.000 0.974 259 S CA 1.219 58.823 58.200 -0.993 0.000 0.942 259 S CB 0.106 62.733 63.200 -0.955 0.000 0.766 259 S HN 0.397 nan 8.310 nan 0.000 0.536 260 N N 1.207 119.849 118.700 -0.097 0.000 2.652 260 N HA 0.279 5.015 4.740 -0.006 0.000 0.226 260 N C -0.154 175.357 175.510 0.002 0.000 1.023 260 N CA 0.702 53.740 53.050 -0.020 0.000 1.126 260 N CB 0.238 38.714 38.487 -0.019 0.000 1.476 260 N HN 0.466 nan 8.380 nan 0.000 0.537 261 I N -1.386 119.157 120.570 -0.045 0.000 2.969 261 I HA 0.449 4.615 4.170 -0.006 0.000 0.307 261 I C -0.936 175.066 176.117 -0.192 0.000 1.149 261 I CA -1.228 60.029 61.300 -0.071 0.000 1.008 261 I CB 1.406 39.349 38.000 -0.095 0.000 1.232 261 I HN 0.039 nan 8.210 nan 0.000 0.435 262 N N 1.949 120.545 118.700 -0.173 0.000 2.458 262 N HA 0.095 4.831 4.740 -0.006 0.000 0.258 262 N C -0.077 174.944 175.510 -0.815 0.000 1.219 262 N CA 0.007 52.800 53.050 -0.429 0.000 0.902 262 N CB 0.613 39.032 38.487 -0.113 0.000 1.076 262 N HN 0.645 nan 8.380 nan 0.000 0.455 263 E N 1.139 120.380 120.200 -1.599 0.000 2.476 263 E HA 0.105 4.451 4.350 -0.006 0.000 0.191 263 E C -0.132 176.083 176.600 -0.642 0.000 1.064 263 E CA 0.162 56.012 56.400 -0.916 0.000 0.866 263 E CB 0.054 29.315 29.700 -0.731 0.000 0.952 263 E HN 0.521 nan 8.360 nan 0.000 0.492 264 I N -3.718 116.475 120.570 -0.628 0.000 3.002 264 I HA 0.347 4.513 4.170 -0.006 0.000 0.310 264 I C -0.244 175.812 176.117 -0.103 0.000 1.087 264 I CA -1.274 59.900 61.300 -0.210 0.000 1.017 264 I CB 1.844 39.815 38.000 -0.050 0.000 1.226 264 I HN -0.284 nan 8.210 nan 0.000 0.443 265 N N 2.561 121.248 118.700 -0.021 0.000 2.421 265 N HA 0.241 4.977 4.740 -0.006 0.000 0.260 265 N C -0.952 174.590 175.510 0.053 0.000 1.173 265 N CA -0.357 52.698 53.050 0.008 0.000 0.960 265 N CB 0.592 39.089 38.487 0.017 0.000 1.273 265 N HN 0.441 nan 8.380 nan 0.000 0.497 266 V N 3.327 123.280 119.914 0.065 0.000 2.530 266 V HA 0.137 4.253 4.120 -0.006 0.000 0.282 266 V C 0.115 176.266 176.094 0.096 0.000 1.048 266 V CA -0.030 62.334 62.300 0.107 0.000 0.997 266 V CB 1.226 33.115 31.823 0.111 0.000 0.987 266 V HN 0.671 nan 8.190 nan 0.000 0.477 267 Q N 2.237 122.121 119.800 0.140 0.000 2.372 267 Q HA 0.372 4.708 4.340 -0.006 0.000 0.273 267 Q C 0.731 176.853 176.000 0.203 0.000 1.078 267 Q CA -0.639 55.239 55.803 0.124 0.000 0.806 267 Q CB 2.163 30.958 28.738 0.095 0.000 1.332 267 Q HN 0.679 nan 8.270 nan 0.000 0.435 268 S N 0.685 116.478 115.700 0.155 0.000 2.420 268 S HA -0.147 4.319 4.470 -0.006 0.000 0.237 268 S C 0.517 175.254 174.600 0.228 0.000 1.023 268 S CA 1.174 59.500 58.200 0.210 0.000 0.991 268 S CB -0.100 63.163 63.200 0.104 0.000 0.792 268 S HN 0.626 nan 8.310 nan 0.000 0.488 269 D N 1.606 122.076 120.400 0.118 0.000 2.348 269 D HA 0.076 4.712 4.640 -0.006 0.000 0.259 269 D C 1.004 177.268 176.300 -0.060 0.000 1.296 269 D CA 0.008 54.025 54.000 0.027 0.000 0.931 269 D CB 0.616 41.423 40.800 0.011 0.000 1.067 269 D HN -0.079 nan 8.370 nan 0.000 0.503 270 V N 5.731 125.476 119.914 -0.282 0.000 2.324 270 V HA -0.318 3.798 4.120 -0.006 0.000 0.250 270 V C 2.328 178.203 176.094 -0.364 0.000 1.060 270 V CA 2.042 63.931 62.300 -0.686 0.000 1.042 270 V CB -0.192 31.038 31.823 -0.988 0.000 0.650 270 V HN 0.607 nan 8.190 nan 0.000 0.450 271 R N -0.053 120.307 120.500 -0.233 0.000 2.103 271 R HA -0.190 4.146 4.340 -0.006 0.000 0.242 271 R C 2.290 178.548 176.300 -0.069 0.000 1.142 271 R CA 1.750 57.762 56.100 -0.145 0.000 0.960 271 R CB -0.631 29.607 30.300 -0.103 0.000 0.858 271 R HN 0.603 nan 8.270 nan 0.000 0.439 272 A N 0.001 122.802 122.820 -0.033 0.000 1.975 272 A HA -0.033 4.283 4.320 -0.006 0.000 0.215 272 A C 2.092 179.714 177.584 0.063 0.000 1.170 272 A CA 1.217 53.268 52.037 0.024 0.000 0.656 272 A CB -0.336 18.682 19.000 0.031 0.000 0.821 272 A HN 0.228 nan 8.150 nan 0.000 0.449 273 T N 0.437 115.026 114.554 0.058 0.000 2.701 273 T HA -0.134 4.212 4.350 -0.006 0.000 0.263 273 T C 1.859 176.652 174.700 0.154 0.000 1.040 273 T CA 1.551 63.728 62.100 0.128 0.000 1.147 273 T CB -0.417 68.558 68.868 0.178 0.000 0.865 273 T HN 0.310 nan 8.240 nan 0.000 0.426 274 L N 2.419 123.674 121.223 0.053 0.000 2.043 274 L HA -0.125 4.211 4.340 -0.006 0.000 0.212 274 L C 2.105 179.086 176.870 0.185 0.000 1.075 274 L CA 1.793 56.685 54.840 0.087 0.000 0.752 274 L CB -0.995 40.982 42.059 -0.137 0.000 0.891 274 L HN 0.264 nan 8.230 nan 0.000 0.432 275 N N -0.355 118.423 118.700 0.130 0.000 2.120 275 N HA -0.196 4.540 4.740 -0.006 0.000 0.188 275 N C 1.934 177.573 175.510 0.215 0.000 1.024 275 N CA 1.793 54.959 53.050 0.193 0.000 0.852 275 N CB -0.087 38.477 38.487 0.128 0.000 1.003 275 N HN 0.487 nan 8.380 nan 0.000 0.424 276 L N -0.318 121.029 121.223 0.207 0.000 2.141 276 L HA -0.121 4.215 4.340 -0.006 0.000 0.209 276 L C 2.296 179.364 176.870 0.330 0.000 1.094 276 L CA 0.780 55.754 54.840 0.223 0.000 0.763 276 L CB -0.469 41.697 42.059 0.178 0.000 0.908 276 L HN 0.156 nan 8.230 nan 0.000 0.437 277 F N 0.730 120.811 119.950 0.218 0.000 2.293 277 F HA 0.022 4.544 4.527 -0.008 0.000 0.297 277 F C 2.167 178.173 175.800 0.343 0.000 1.089 277 F CA 1.079 59.253 58.000 0.290 0.000 1.377 277 F CB -0.375 38.757 39.000 0.220 0.000 1.051 277 F HN -0.062 nan 8.300 nan 0.000 0.511 278 G N 0.044 108.978 108.800 0.223 0.000 2.421 278 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.216 278 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.216 278 G C 1.496 176.415 174.900 0.032 0.000 1.171 278 G CA 0.924 46.098 45.100 0.124 0.000 0.775 278 G HN 0.452 nan 8.290 nan 0.000 0.543 279 E N -0.802 119.457 120.200 0.098 0.000 2.110 279 E HA -0.142 4.204 4.350 -0.006 0.000 0.193 279 E C 2.042 178.671 176.600 0.048 0.000 0.988 279 E CA 0.812 57.248 56.400 0.060 0.000 0.804 279 E CB -0.215 29.538 29.700 0.089 0.000 0.745 279 E HN 0.623 nan 8.360 nan 0.000 0.458 280 W N 2.211 123.470 121.300 -0.068 0.000 2.355 280 W HA -0.175 4.480 4.660 -0.009 0.000 0.309 280 W C 2.446 178.862 176.519 -0.171 0.000 1.206 280 W CA 1.819 59.119 57.345 -0.074 0.000 1.284 280 W CB -0.079 29.390 29.460 0.016 0.000 1.145 280 W HN -0.134 nan 8.180 nan 0.000 0.502 281 R N 0.698 121.085 120.500 -0.188 0.000 2.094 281 R HA -0.276 4.060 4.340 -0.006 0.000 0.239 281 R C 2.356 178.454 176.300 -0.338 0.000 1.137 281 R CA 2.356 58.231 56.100 -0.376 0.000 0.943 281 R CB -0.939 29.158 30.300 -0.338 0.000 0.850 281 R HN 0.383 nan 8.270 nan 0.000 0.433 282 E N -0.051 120.020 120.200 -0.214 0.000 2.153 282 E HA -0.205 4.141 4.350 -0.006 0.000 0.194 282 E C 1.286 177.763 176.600 -0.205 0.000 0.988 282 E CA 1.312 57.608 56.400 -0.174 0.000 0.811 282 E CB 0.200 29.834 29.700 -0.111 0.000 0.746 282 E HN 0.355 nan 8.360 nan 0.000 0.466 283 K N -0.895 119.359 120.400 -0.244 0.000 2.365 283 K HA 0.064 4.380 4.320 -0.006 0.000 0.195 283 K C 1.713 178.128 176.600 -0.308 0.000 1.079 283 K CA 0.272 56.430 56.287 -0.215 0.000 0.979 283 K CB 0.419 32.838 32.500 -0.134 0.000 0.929 283 K HN -0.145 nan 8.250 nan 0.000 0.523 284 K N 0.271 120.344 120.400 -0.546 0.000 2.367 284 K HA 0.138 4.454 4.320 -0.006 0.000 0.198 284 K C 1.609 177.771 176.600 -0.730 0.000 1.132 284 K CA 0.098 55.989 56.287 -0.661 0.000 0.941 284 K CB 0.186 32.062 32.500 -1.040 0.000 1.052 284 K HN -0.093 nan 8.250 nan 0.000 0.507 285 L N 0.528 121.183 121.223 -0.948 0.000 2.071 285 L HA 0.149 4.485 4.340 -0.006 0.000 0.201 285 L C 1.632 178.225 176.870 -0.462 0.000 1.076 285 L CA 1.413 55.781 54.840 -0.787 0.000 0.755 285 L CB -0.560 40.955 42.059 -0.907 0.000 0.915 285 L HN 0.099 nan 8.230 nan 0.000 0.445 286 L N 0.077 121.078 121.223 -0.369 0.000 2.051 286 L HA -0.219 4.117 4.340 -0.006 0.000 0.214 286 L C -0.302 176.460 176.870 -0.180 0.000 1.076 286 L CA 1.702 56.404 54.840 -0.232 0.000 0.758 286 L CB -1.808 40.148 42.059 -0.171 0.000 0.890 286 L HN 0.286 nan 8.230 nan 0.000 0.433 287 P HA -0.168 nan 4.420 nan 0.000 0.219 287 P C 0.869 178.101 177.300 -0.113 0.000 1.146 287 P CA 1.279 64.300 63.100 -0.131 0.000 0.808 287 P CB -0.044 31.578 31.700 -0.130 0.000 0.779 288 R N -2.754 117.662 120.500 -0.140 0.000 2.334 288 R HA 0.290 4.626 4.340 -0.006 0.000 0.212 288 R C 0.277 176.534 176.300 -0.072 0.000 0.897 288 R CA 0.145 56.190 56.100 -0.092 0.000 1.056 288 R CB 0.210 30.466 30.300 -0.074 0.000 1.046 288 R HN -0.214 nan 8.270 nan 0.000 0.513 289 K N 2.201 122.538 120.400 -0.105 0.000 2.670 289 K HA 0.099 4.415 4.320 -0.006 0.000 0.274 289 K C -1.156 175.394 176.600 -0.083 0.000 1.068 289 K CA -0.560 55.682 56.287 -0.075 0.000 0.967 289 K CB 1.373 33.797 32.500 -0.127 0.000 1.297 289 K HN 0.250 nan 8.250 nan 0.000 0.477 290 R N 2.427 122.910 120.500 -0.028 0.000 2.640 290 R HA 0.142 4.478 4.340 -0.006 0.000 0.270 290 R C -0.383 175.925 176.300 0.013 0.000 1.024 290 R CA 0.203 56.295 56.100 -0.012 0.000 1.085 290 R CB -0.467 29.840 30.300 0.010 0.000 0.963 290 R HN 0.730 nan 8.270 nan 0.000 0.426 291 N N -0.626 118.085 118.700 0.018 0.000 3.171 291 N HA 0.112 4.848 4.740 -0.006 0.000 0.239 291 N C -1.191 174.370 175.510 0.085 0.000 1.275 291 N CA -0.812 52.282 53.050 0.074 0.000 0.920 291 N CB 0.946 39.487 38.487 0.089 0.000 1.554 291 N HN 0.373 nan 8.380 nan 0.000 0.504 292 D N -0.458 120.023 120.400 0.135 0.000 2.349 292 D HA 0.101 4.737 4.640 -0.006 0.000 0.215 292 D C -0.396 176.000 176.300 0.161 0.000 1.016 292 D CA 0.837 54.919 54.000 0.137 0.000 0.870 292 D CB -0.195 40.696 40.800 0.153 0.000 0.917 292 D HN 0.559 nan 8.370 nan 0.000 0.524 293 N N -0.382 118.444 118.700 0.211 0.000 3.049 293 N HA 0.372 5.108 4.740 -0.006 0.000 0.244 293 N C -2.107 173.606 175.510 0.338 0.000 1.203 293 N CA -0.286 52.943 53.050 0.298 0.000 0.945 293 N CB 1.999 40.668 38.487 0.304 0.000 1.616 293 N HN -0.086 nan 8.380 nan 0.000 0.505 294 A N 1.810 124.844 122.820 0.357 0.000 2.549 294 A HA 0.594 4.910 4.320 -0.006 0.000 0.297 294 A C -1.520 176.364 177.584 0.499 0.000 1.061 294 A CA -0.507 51.729 52.037 0.332 0.000 0.690 294 A CB 2.030 21.228 19.000 0.330 0.000 1.287 294 A HN 0.583 nan 8.150 nan 0.000 0.402 295 Q N 0.254 120.223 119.800 0.282 0.000 2.365 295 Q HA 0.538 4.874 4.340 -0.006 0.000 0.269 295 Q C -1.441 174.481 176.000 -0.130 0.000 1.061 295 Q CA -0.912 55.025 55.803 0.223 0.000 0.816 295 Q CB 2.628 31.541 28.738 0.292 0.000 1.325 295 Q HN 0.704 nan 8.270 nan 0.000 0.446 296 L N 3.058 123.879 121.223 -0.670 0.000 2.292 296 L HA 0.393 4.729 4.340 -0.006 0.000 0.284 296 L C -1.593 175.061 176.870 -0.359 0.000 1.065 296 L CA -0.231 54.120 54.840 -0.815 0.000 0.806 296 L CB 0.680 41.907 42.059 -1.387 0.000 1.175 296 L HN 0.482 nan 8.230 nan 0.000 0.431 297 L N 4.942 125.984 121.223 -0.301 0.000 2.316 297 L HA 0.620 4.957 4.340 -0.006 0.000 0.280 297 L C -0.248 176.511 176.870 -0.185 0.000 1.006 297 L CA 0.235 54.972 54.840 -0.172 0.000 0.836 297 L CB 1.559 43.526 42.059 -0.153 0.000 1.221 297 L HN 0.775 nan 8.230 nan 0.000 0.418 298 T N 1.360 115.820 114.554 -0.156 0.000 2.893 298 T HA 0.526 4.873 4.350 -0.006 0.000 0.293 298 T C 1.011 175.595 174.700 -0.194 0.000 1.027 298 T CA -0.029 61.972 62.100 -0.166 0.000 0.988 298 T CB 1.567 70.324 68.868 -0.184 0.000 1.043 298 T HN 0.602 nan 8.240 nan 0.000 0.461 299 G N 3.694 112.404 108.800 -0.149 0.000 2.572 299 G HA2 0.107 4.063 3.960 -0.006 0.000 0.216 299 G HA3 0.107 4.063 3.960 -0.006 0.000 0.216 299 G C 0.869 175.631 174.900 -0.231 0.000 1.133 299 G CA -0.141 44.846 45.100 -0.188 0.000 0.791 299 G HN 0.690 nan 8.290 nan 0.000 0.538 300 I N 1.214 121.635 120.570 -0.249 0.000 2.948 300 I HA 0.029 4.195 4.170 -0.006 0.000 0.290 300 I C -0.710 175.185 176.117 -0.368 0.000 1.226 300 I CA -0.034 61.115 61.300 -0.252 0.000 1.413 300 I CB 0.973 38.854 38.000 -0.198 0.000 1.352 300 I HN -0.041 nan 8.210 nan 0.000 0.597 301 D N 7.087 127.356 120.400 -0.218 0.000 2.347 301 D HA 0.205 4.841 4.640 -0.006 0.000 0.235 301 D C -0.672 175.586 176.300 -0.070 0.000 1.149 301 D CA -0.131 53.774 54.000 -0.158 0.000 0.850 301 D CB -0.021 40.737 40.800 -0.069 0.000 1.061 301 D HN 0.221 nan 8.370 nan 0.000 0.487 302 F N 3.315 123.250 119.950 -0.024 0.000 2.495 302 F HA 0.089 4.612 4.527 -0.007 0.000 0.365 302 F C 1.703 177.483 175.800 -0.034 0.000 1.090 302 F CA -1.023 56.959 58.000 -0.030 0.000 1.235 302 F CB 0.509 39.486 39.000 -0.039 0.000 1.119 302 F HN 0.320 nan 8.300 nan 0.000 0.562 303 N N 3.273 122.073 118.700 0.167 0.000 2.357 303 N HA 0.253 4.989 4.740 -0.006 0.000 0.257 303 N C 0.471 176.002 175.510 0.036 0.000 1.250 303 N CA 0.515 53.606 53.050 0.069 0.000 0.862 303 N CB 0.755 39.264 38.487 0.038 0.000 1.066 303 N HN 0.892 nan 8.380 nan 0.000 0.468 304 G N 1.092 109.902 108.800 0.017 0.000 2.499 304 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.232 304 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.232 304 G C 0.399 175.293 174.900 -0.010 0.000 1.251 304 G CA 0.298 45.394 45.100 -0.007 0.000 0.917 304 G HN 0.602 nan 8.290 nan 0.000 0.580 305 T N 1.865 116.398 114.554 -0.034 0.000 2.983 305 T HA 0.279 4.625 4.350 -0.006 0.000 0.250 305 T C -1.260 173.400 174.700 -0.067 0.000 1.037 305 T CA 1.120 63.189 62.100 -0.052 0.000 1.142 305 T CB -0.954 67.879 68.868 -0.059 0.000 0.876 305 T HN 0.561 nan 8.240 nan 0.000 0.455 306 P HA -0.043 nan 4.420 nan 0.000 0.255 306 P C -0.079 177.234 177.300 0.021 0.000 1.132 306 P CA 0.458 63.515 63.100 -0.071 0.000 0.766 306 P CB 0.376 32.002 31.700 -0.124 0.000 0.715 307 V N 2.097 122.003 119.914 -0.013 0.000 3.578 307 V HA 0.394 4.511 4.120 -0.006 0.000 0.290 307 V C 0.861 177.087 176.094 0.220 0.000 1.376 307 V CA 1.288 63.625 62.300 0.060 0.000 1.083 307 V CB 0.122 31.781 31.823 -0.273 0.000 0.911 307 V HN 0.851 nan 8.190 nan 0.000 0.433 308 G N -0.429 108.428 108.800 0.095 0.000 2.451 308 G HA2 0.562 4.518 3.960 -0.006 0.000 0.292 308 G HA3 0.562 4.518 3.960 -0.006 0.000 0.292 308 G C -2.262 172.584 174.900 -0.089 0.000 1.427 308 G CA -0.216 44.935 45.100 0.085 0.000 0.792 308 G HN 0.163 nan 8.290 nan 0.000 0.498 309 L N -0.716 120.447 121.223 -0.099 0.000 2.622 309 L HA 0.940 5.276 4.340 -0.006 0.000 0.258 309 L C -0.925 175.882 176.870 -0.106 0.000 0.996 309 L CA -0.051 54.706 54.840 -0.139 0.000 0.858 309 L CB 1.951 43.859 42.059 -0.252 0.000 1.449 309 L HN 1.883 nan 8.230 nan 0.000 0.411 310 A N 1.662 124.403 122.820 -0.131 0.000 2.539 310 A HA 0.751 5.067 4.320 -0.006 0.000 0.296 310 A C -1.869 175.624 177.584 -0.152 0.000 1.073 310 A CA -0.471 51.519 52.037 -0.078 0.000 0.700 310 A CB 0.895 19.947 19.000 0.087 0.000 1.296 310 A HN 0.598 nan 8.150 nan 0.000 0.405 311 Y N 0.978 121.293 120.300 0.025 0.000 2.314 311 Y HA 0.413 4.959 4.550 -0.007 0.000 0.334 311 Y C 0.742 176.614 175.900 -0.047 0.000 1.266 311 Y CA -0.240 57.854 58.100 -0.010 0.000 1.391 311 Y CB 0.541 39.006 38.460 0.008 0.000 1.306 311 Y HN 0.362 nan 8.280 nan 0.000 0.558 312 I N 1.603 122.223 120.570 0.085 0.000 2.353 312 I HA 0.228 4.394 4.170 -0.006 0.000 0.293 312 I C 0.767 176.779 176.117 -0.175 0.000 0.992 312 I CA -0.826 60.437 61.300 -0.061 0.000 1.268 312 I CB 0.528 38.471 38.000 -0.093 0.000 1.387 312 I HN 0.828 nan 8.210 nan 0.000 0.478 313 G N 5.003 113.558 108.800 -0.409 0.000 2.352 313 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.283 313 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.283 313 G C 0.406 175.043 174.900 -0.439 0.000 0.946 313 G CA 0.689 45.172 45.100 -1.027 0.000 1.317 313 G HN 0.884 nan 8.290 nan 0.000 0.478 314 S N -0.112 115.500 115.700 -0.147 0.000 2.960 314 S HA 0.356 4.822 4.470 -0.006 0.000 0.256 314 S C 0.751 175.419 174.600 0.113 0.000 1.017 314 S CA -0.424 57.796 58.200 0.034 0.000 1.144 314 S CB 0.594 63.802 63.200 0.013 0.000 1.109 314 S HN 0.698 nan 8.310 nan 0.000 0.638 315 I N 2.528 123.202 120.570 0.173 0.000 2.775 315 I HA 0.048 4.214 4.170 -0.006 0.000 0.290 315 I C 0.957 177.181 176.117 0.178 0.000 1.203 315 I CA 1.020 62.429 61.300 0.182 0.000 1.433 315 I CB -0.230 37.891 38.000 0.201 0.000 1.354 315 I HN 0.752 nan 8.210 nan 0.000 0.579 316 c N 3.195 121.878 118.600 0.138 0.000 5.467 316 c HA -0.219 4.347 4.570 -0.006 0.000 0.269 316 c C 1.055 175.191 174.090 0.076 0.000 1.868 316 c CA 0.485 56.880 56.329 0.110 0.000 1.676 316 c CB -2.951 39.630 42.510 0.117 0.000 2.513 316 c HN 0.930 nan 8.230 nan 0.000 0.533 317 N N 2.056 120.797 118.700 0.068 0.000 2.452 317 N HA 0.220 4.956 4.740 -0.006 0.000 0.266 317 N C -0.659 174.848 175.510 -0.005 0.000 1.209 317 N CA -0.889 52.176 53.050 0.024 0.000 0.929 317 N CB 1.010 39.500 38.487 0.005 0.000 1.063 317 N HN 0.287 nan 8.380 nan 0.000 0.472 318 P HA -0.187 nan 4.420 nan 0.000 0.218 318 P C 0.401 177.660 177.300 -0.069 0.000 1.148 318 P CA 1.409 64.482 63.100 -0.045 0.000 0.822 318 P CB 0.266 31.939 31.700 -0.045 0.000 0.784 319 K N -0.899 119.452 120.400 -0.081 0.000 2.137 319 K HA 0.030 4.347 4.320 -0.006 0.000 0.202 319 K C 1.413 177.908 176.600 -0.175 0.000 1.052 319 K CA 1.872 58.088 56.287 -0.118 0.000 0.961 319 K CB -0.134 32.290 32.500 -0.126 0.000 0.741 319 K HN 0.283 nan 8.250 nan 0.000 0.452 320 T N -3.448 110.985 114.554 -0.201 0.000 3.130 320 T HA 0.073 4.419 4.350 -0.006 0.000 0.288 320 T C 0.502 175.179 174.700 -0.040 0.000 0.936 320 T CA -0.414 61.452 62.100 -0.389 0.000 0.897 320 T CB 0.441 68.938 68.868 -0.618 0.000 1.178 320 T HN -0.139 nan 8.240 nan 0.000 0.543 321 S N 1.924 117.639 115.700 0.025 0.000 3.900 321 S HA 0.675 5.142 4.470 -0.006 0.000 0.248 321 S C -0.010 174.708 174.600 0.196 0.000 1.310 321 S CA -0.068 58.203 58.200 0.118 0.000 0.915 321 S CB -1.243 62.018 63.200 0.102 0.000 1.588 321 S HN 0.869 nan 8.310 nan 0.000 0.472 322 A N 2.626 125.627 122.820 0.301 0.000 2.555 322 A HA 0.803 5.119 4.320 -0.006 0.000 0.297 322 A C -0.530 177.313 177.584 0.432 0.000 1.060 322 A CA -0.252 52.035 52.037 0.415 0.000 0.710 322 A CB 0.893 20.131 19.000 0.397 0.000 1.282 322 A HN 1.006 nan 8.150 nan 0.000 0.399 323 A N 0.433 123.508 122.820 0.425 0.000 2.475 323 A HA 0.976 5.292 4.320 -0.006 0.000 0.281 323 A C -1.268 176.427 177.584 0.184 0.000 1.263 323 A CA -0.674 51.521 52.037 0.265 0.000 0.776 323 A CB 1.417 20.539 19.000 0.202 0.000 1.347 323 A HN 1.992 nan 8.150 nan 0.000 0.443 324 V N -0.313 119.644 119.914 0.072 0.000 2.808 324 V HA 0.619 4.735 4.120 -0.006 0.000 0.308 324 V C -1.379 174.772 176.094 0.095 0.000 1.099 324 V CA -0.289 61.998 62.300 -0.023 0.000 0.920 324 V CB 1.968 33.776 31.823 -0.025 0.000 1.014 324 V HN 0.864 nan 8.190 nan 0.000 0.425 325 V N 5.093 125.075 119.914 0.113 0.000 2.841 325 V HA 0.502 4.618 4.120 -0.006 0.000 0.310 325 V C -0.477 175.718 176.094 0.169 0.000 1.090 325 V CA -0.632 61.780 62.300 0.186 0.000 0.930 325 V CB 2.042 33.952 31.823 0.144 0.000 1.014 325 V HN 0.907 nan 8.190 nan 0.000 0.425 326 Q N 1.761 121.706 119.800 0.241 0.000 2.241 326 Q HA 0.341 4.677 4.340 -0.006 0.000 0.254 326 Q C -0.825 175.240 176.000 0.109 0.000 0.917 326 Q CA -0.518 55.309 55.803 0.040 0.000 0.919 326 Q CB 1.382 30.112 28.738 -0.013 0.000 1.237 326 Q HN 0.807 nan 8.270 nan 0.000 0.434 327 D N 3.175 123.546 120.400 -0.048 0.000 2.563 327 D HA 0.046 4.682 4.640 -0.006 0.000 0.222 327 D C -0.072 176.137 176.300 -0.152 0.000 1.145 327 D CA -0.195 53.744 54.000 -0.102 0.000 1.001 327 D CB -0.184 40.568 40.800 -0.080 0.000 1.049 327 D HN 0.589 nan 8.370 nan 0.000 0.515 328 Y N 0.835 121.083 120.300 -0.086 0.000 2.462 328 Y HA 0.361 4.908 4.550 -0.005 0.000 0.261 328 Y C 0.439 176.298 175.900 -0.068 0.000 1.146 328 Y CA -0.730 57.313 58.100 -0.094 0.000 1.283 328 Y CB 0.055 38.483 38.460 -0.052 0.000 1.090 328 Y HN 0.135 nan 8.280 nan 0.000 0.526 329 S N -0.331 115.121 115.700 -0.414 0.000 2.588 329 S HA 0.419 4.885 4.470 -0.006 0.000 0.275 329 S C 0.627 175.127 174.600 -0.167 0.000 1.130 329 S CA -0.172 57.881 58.200 -0.245 0.000 0.855 329 S CB 1.272 64.259 63.200 -0.355 0.000 1.116 329 S HN 0.321 nan 8.310 nan 0.000 0.472 330 S N 1.975 117.639 115.700 -0.061 0.000 2.470 330 S HA 0.153 4.619 4.470 -0.006 0.000 0.225 330 S C 0.870 175.474 174.600 0.008 0.000 1.006 330 S CA 0.136 58.340 58.200 0.007 0.000 0.934 330 S CB -0.315 62.894 63.200 0.016 0.000 0.778 330 S HN 0.618 nan 8.310 nan 0.000 0.517 331 R N 3.378 123.857 120.500 -0.035 0.000 2.387 331 R HA 0.171 4.507 4.340 -0.006 0.000 0.321 331 R C 1.629 177.897 176.300 -0.054 0.000 1.174 331 R CA 0.497 56.580 56.100 -0.029 0.000 1.002 331 R CB -0.139 30.144 30.300 -0.028 0.000 1.028 331 R HN 0.484 nan 8.270 nan 0.000 0.482 332 T N 0.516 115.056 114.554 -0.024 0.000 2.778 332 T HA -0.245 4.102 4.350 -0.006 0.000 0.269 332 T C 1.773 176.459 174.700 -0.024 0.000 1.050 332 T CA 1.228 63.309 62.100 -0.031 0.000 1.137 332 T CB -0.163 68.694 68.868 -0.018 0.000 0.860 332 T HN 0.556 nan 8.240 nan 0.000 0.468 333 R N 0.217 120.717 120.500 -0.001 0.000 2.096 333 R HA 0.032 4.368 4.340 -0.006 0.000 0.235 333 R C 2.522 178.828 176.300 0.009 0.000 1.127 333 R CA 1.445 57.558 56.100 0.022 0.000 0.968 333 R CB -0.371 29.962 30.300 0.055 0.000 0.861 333 R HN 0.482 nan 8.270 nan 0.000 0.440 334 M N -0.096 119.495 119.600 -0.016 0.000 2.156 334 M HA -0.121 4.355 4.480 -0.006 0.000 0.264 334 M C 2.215 178.511 176.300 -0.007 0.000 1.067 334 M CA 1.203 56.510 55.300 0.012 0.000 1.131 334 M CB 0.130 32.735 32.600 0.007 0.000 1.368 334 M HN 0.006 nan 8.290 nan 0.000 0.416 335 V N 0.228 120.057 119.914 -0.141 0.000 2.358 335 V HA -0.214 3.902 4.120 -0.006 0.000 0.246 335 V C 2.598 178.698 176.094 0.009 0.000 1.047 335 V CA 1.809 64.035 62.300 -0.124 0.000 1.035 335 V CB -1.270 30.430 31.823 -0.206 0.000 0.658 335 V HN 0.510 nan 8.190 nan 0.000 0.452 336 A N 0.141 122.958 122.820 -0.005 0.000 1.927 336 A HA -0.280 4.036 4.320 -0.006 0.000 0.220 336 A C 2.197 179.782 177.584 0.002 0.000 1.185 336 A CA 2.396 54.440 52.037 0.012 0.000 0.639 336 A CB -0.674 18.327 19.000 0.002 0.000 0.820 336 A HN 0.513 nan 8.150 nan 0.000 0.451 337 I N -0.761 119.803 120.570 -0.009 0.000 2.286 337 I HA -0.218 3.948 4.170 -0.006 0.000 0.248 337 I C 2.533 178.672 176.117 0.037 0.000 1.115 337 I CA 1.779 63.053 61.300 -0.044 0.000 1.392 337 I CB -0.305 37.666 38.000 -0.049 0.000 1.065 337 I HN 0.284 nan 8.210 nan 0.000 0.418 338 T N 0.326 114.952 114.554 0.119 0.000 2.857 338 T HA -0.115 4.231 4.350 -0.006 0.000 0.266 338 T C 1.890 176.689 174.700 0.165 0.000 1.048 338 T CA 1.182 63.389 62.100 0.178 0.000 1.139 338 T CB -0.098 68.938 68.868 0.280 0.000 0.874 338 T HN 0.237 nan 8.240 nan 0.000 0.455 339 M N 0.911 120.589 119.600 0.130 0.000 2.086 339 M HA -0.042 4.434 4.480 -0.006 0.000 0.261 339 M C 2.811 179.170 176.300 0.098 0.000 1.067 339 M CA 1.576 56.953 55.300 0.127 0.000 1.116 339 M CB -0.423 32.250 32.600 0.121 0.000 1.348 339 M HN 0.301 nan 8.290 nan 0.000 0.407 340 A N -0.923 121.940 122.820 0.071 0.000 1.940 340 A HA -0.245 4.072 4.320 -0.006 0.000 0.219 340 A C 1.767 179.417 177.584 0.109 0.000 1.176 340 A CA 2.031 54.131 52.037 0.106 0.000 0.631 340 A CB -1.141 17.837 19.000 -0.037 0.000 0.814 340 A HN 0.557 nan 8.150 nan 0.000 0.446 341 H N -0.435 118.679 119.070 0.074 0.000 2.357 341 H HA -0.066 4.486 4.556 -0.006 0.000 0.301 341 H C 1.933 177.308 175.328 0.078 0.000 1.082 341 H CA 1.558 57.659 56.048 0.087 0.000 1.342 341 H CB 0.204 29.987 29.762 0.036 0.000 1.389 341 H HN 0.410 nan 8.280 nan 0.000 0.511 342 E N 0.097 120.447 120.200 0.249 0.000 2.204 342 E HA -0.192 4.154 4.350 -0.006 0.000 0.195 342 E C 2.174 178.845 176.600 0.118 0.000 0.990 342 E CA 0.899 57.460 56.400 0.268 0.000 0.821 342 E CB -0.222 29.608 29.700 0.216 0.000 0.750 342 E HN 0.627 nan 8.360 nan 0.000 0.477 343 M N 0.257 119.865 119.600 0.013 0.000 2.236 343 M HA -0.011 4.465 4.480 -0.006 0.000 0.266 343 M C 2.135 178.307 176.300 -0.213 0.000 1.070 343 M CA 1.682 56.921 55.300 -0.101 0.000 1.137 343 M CB -0.287 32.172 32.600 -0.235 0.000 1.378 343 M HN 0.083 nan 8.290 nan 0.000 0.426 344 G N 0.536 109.148 108.800 -0.314 0.000 2.556 344 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.220 344 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.220 344 G C 1.246 175.832 174.900 -0.524 0.000 1.156 344 G CA 1.549 46.223 45.100 -0.709 0.000 0.766 344 G HN 0.586 nan 8.290 nan 0.000 0.583 345 H N 0.459 119.398 119.070 -0.219 0.000 2.319 345 H HA -0.064 4.488 4.556 -0.006 0.000 0.299 345 H C 2.605 177.829 175.328 -0.173 0.000 1.092 345 H CA 1.511 57.474 56.048 -0.143 0.000 1.302 345 H CB -0.535 29.197 29.762 -0.051 0.000 1.373 345 H HN 0.464 nan 8.280 nan 0.000 0.497 346 N N 0.368 119.057 118.700 -0.018 0.000 2.289 346 N HA -0.099 4.637 4.740 -0.006 0.000 0.184 346 N C 0.599 176.016 175.510 -0.155 0.000 1.016 346 N CA 0.196 53.220 53.050 -0.042 0.000 0.872 346 N CB 0.046 38.546 38.487 0.022 0.000 0.973 346 N HN 0.050 nan 8.380 nan 0.000 0.433 347 L N -0.027 121.066 121.223 -0.217 0.000 2.715 347 L HA 0.282 4.618 4.340 -0.006 0.000 0.238 347 L C 1.284 178.053 176.870 -0.168 0.000 1.212 347 L CA 0.150 54.896 54.840 -0.157 0.000 1.017 347 L CB -0.140 41.709 42.059 -0.351 0.000 1.269 347 L HN 0.155 nan 8.230 nan 0.000 0.452 348 G N -1.222 107.318 108.800 -0.433 0.000 2.179 348 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.260 348 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.260 348 G C 0.471 175.286 174.900 -0.142 0.000 0.977 348 G CA -0.013 44.813 45.100 -0.457 0.000 0.641 348 G HN 0.316 nan 8.290 nan 0.000 0.533 349 M N 0.874 120.376 119.600 -0.163 0.000 2.228 349 M HA 0.217 4.693 4.480 -0.006 0.000 0.351 349 M C 0.672 176.951 176.300 -0.036 0.000 1.233 349 M CA 0.242 55.464 55.300 -0.130 0.000 1.129 349 M CB 0.218 32.639 32.600 -0.298 0.000 1.604 349 M HN 0.263 nan 8.290 nan 0.000 0.457 350 N N 0.580 119.279 118.700 -0.001 0.000 2.483 350 N HA 0.177 4.913 4.740 -0.006 0.000 0.269 350 N C -1.056 174.485 175.510 0.052 0.000 1.209 350 N CA -0.590 52.457 53.050 -0.005 0.000 0.969 350 N CB 0.612 39.109 38.487 0.016 0.000 1.173 350 N HN 0.550 nan 8.380 nan 0.000 0.475 351 H N 0.171 119.345 119.070 0.173 0.000 2.878 351 H HA 0.114 4.666 4.556 -0.007 0.000 0.290 351 H C -0.562 174.794 175.328 0.047 0.000 1.065 351 H CA -0.173 55.937 56.048 0.104 0.000 1.477 351 H CB 0.367 30.133 29.762 0.006 0.000 1.484 351 H HN 0.671 nan 8.280 nan 0.000 0.504 352 D N 0.752 121.241 120.400 0.149 0.000 2.672 352 D HA 0.057 4.693 4.640 -0.006 0.000 0.287 352 D C 0.413 176.753 176.300 0.066 0.000 1.559 352 D CA -0.568 53.488 54.000 0.094 0.000 0.796 352 D CB 0.364 41.211 40.800 0.077 0.000 1.181 352 D HN 0.157 nan 8.370 nan 0.000 0.458 353 R N 0.921 121.457 120.500 0.060 0.000 2.738 353 R HA 0.520 4.856 4.340 -0.006 0.000 0.275 353 R C 1.022 177.307 176.300 -0.025 0.000 1.121 353 R CA 0.822 56.902 56.100 -0.032 0.000 1.207 353 R CB -0.012 30.258 30.300 -0.050 0.000 1.141 353 R HN 0.344 nan 8.270 nan 0.000 0.571 354 G N 1.576 110.320 108.800 -0.093 0.000 2.353 354 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.294 354 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.294 354 G C -0.193 174.849 174.900 0.237 0.000 1.077 354 G CA 0.304 45.488 45.100 0.141 0.000 1.098 354 G HN 0.565 nan 8.290 nan 0.000 0.511 355 F N -3.153 116.820 119.950 0.038 0.000 2.183 355 F HA -0.239 4.284 4.527 -0.007 0.000 0.318 355 F C 1.703 177.544 175.800 0.068 0.000 0.130 355 F CA 0.209 58.243 58.000 0.057 0.000 0.912 355 F CB -1.399 37.632 39.000 0.052 0.000 4.134 355 F HN 0.531 nan 8.300 nan 0.000 0.138 356 c N 0.205 118.991 118.600 0.309 0.000 2.596 356 c HA 0.716 5.283 4.570 -0.006 0.000 0.372 356 c C 1.002 175.179 174.090 0.144 0.000 1.881 356 c CA 0.510 56.958 56.329 0.199 0.000 1.902 356 c CB 1.119 43.760 42.510 0.218 0.000 1.922 356 c HN 0.869 nan 8.230 nan 0.000 0.495 357 T N -1.208 113.409 114.554 0.104 0.000 3.741 357 T HA 0.502 4.848 4.350 -0.006 0.000 0.242 357 T C -0.573 174.158 174.700 0.052 0.000 1.042 357 T CA -0.365 61.778 62.100 0.072 0.000 1.278 357 T CB -0.572 68.330 68.868 0.057 0.000 0.994 357 T HN 0.847 nan 8.240 nan 0.000 0.594 358 C N -0.493 118.840 119.300 0.055 0.000 1.881 358 C HA 0.457 4.913 4.460 -0.006 0.000 0.265 358 C C 0.487 175.479 174.990 0.004 0.000 0.773 358 C CA -0.124 58.920 59.018 0.044 0.000 0.824 358 C CB -0.323 27.437 27.740 0.033 0.000 2.194 358 C HN 1.487 nan 8.230 nan 0.000 0.749 359 G N 2.053 110.859 108.800 0.009 0.000 2.348 359 G HA2 0.721 4.677 3.960 -0.006 0.000 0.296 359 G HA3 0.721 4.677 3.960 -0.006 0.000 0.296 359 G C -0.430 174.465 174.900 -0.009 0.000 1.258 359 G CA -0.015 45.048 45.100 -0.062 0.000 0.868 359 G HN 1.392 nan 8.290 nan 0.000 0.488 375 Q N 0.617 120.286 119.800 -0.218 0.000 2.633 375 Q HA 0.542 4.878 4.340 -0.006 0.000 0.208 375 Q C -1.468 174.222 176.000 -0.518 0.000 1.010 375 Q CA -0.435 55.089 55.803 -0.465 0.000 0.982 375 Q CB 0.784 29.418 28.738 -0.173 0.000 1.334 375 Q HN 0.114 nan 8.270 nan 0.000 0.508 376 F N 0.240 120.150 119.950 -0.067 0.000 2.508 376 F HA 0.542 5.064 4.527 -0.008 0.000 0.325 376 F C 0.356 176.189 175.800 0.055 0.000 1.090 376 F CA -0.929 57.054 58.000 -0.029 0.000 0.945 376 F CB 1.910 40.867 39.000 -0.072 0.000 1.156 376 F HN 0.613 nan 8.300 nan 0.000 0.463 377 S N 0.406 116.281 115.700 0.290 0.000 2.579 377 S HA 0.092 4.558 4.470 -0.006 0.000 0.275 377 S C 1.194 176.008 174.600 0.357 0.000 1.345 377 S CA -0.097 58.312 58.200 0.349 0.000 1.031 377 S CB 1.003 64.374 63.200 0.284 0.000 0.892 377 S HN 0.770 nan 8.310 nan 0.000 0.529 378 S N 1.642 117.601 115.700 0.432 0.000 2.380 378 S HA -0.206 4.260 4.470 -0.006 0.000 0.229 378 S C 1.908 176.601 174.600 0.155 0.000 1.043 378 S CA 1.450 59.794 58.200 0.241 0.000 1.038 378 S CB -1.735 61.500 63.200 0.058 0.000 0.872 378 S HN 0.845 nan 8.310 nan 0.000 0.456 379 c N 1.647 120.336 118.600 0.149 0.000 2.435 379 c HA 0.075 4.641 4.570 -0.006 0.000 0.279 379 c C 3.178 177.324 174.090 0.095 0.000 1.321 379 c CA 0.645 57.036 56.329 0.104 0.000 1.752 379 c CB -1.761 40.809 42.510 0.100 0.000 1.959 379 c HN 0.619 nan 8.230 nan 0.000 0.500 380 S N 1.220 116.988 115.700 0.113 0.000 2.383 380 S HA -0.139 4.328 4.470 -0.006 0.000 0.227 380 S C 2.115 176.728 174.600 0.021 0.000 1.026 380 S CA 1.605 59.841 58.200 0.060 0.000 0.981 380 S CB -0.440 62.817 63.200 0.095 0.000 0.818 380 S HN 0.688 nan 8.310 nan 0.000 0.472 381 V N 2.496 122.456 119.914 0.077 0.000 2.358 381 V HA -0.151 3.965 4.120 -0.006 0.000 0.246 381 V C 2.244 178.393 176.094 0.092 0.000 1.047 381 V CA 1.947 64.308 62.300 0.101 0.000 1.035 381 V CB -0.943 30.966 31.823 0.143 0.000 0.658 381 V HN 0.522 nan 8.190 nan 0.000 0.452 382 R N 1.022 121.566 120.500 0.074 0.000 2.105 382 R HA -0.169 4.167 4.340 -0.006 0.000 0.239 382 R C 2.000 178.332 176.300 0.054 0.000 1.135 382 R CA 2.226 58.357 56.100 0.052 0.000 0.967 382 R CB -0.757 29.569 30.300 0.044 0.000 0.861 382 R HN 0.635 nan 8.270 nan 0.000 0.442 383 E N 0.209 120.449 120.200 0.067 0.000 2.017 383 E HA -0.255 4.091 4.350 -0.006 0.000 0.193 383 E C 1.991 178.664 176.600 0.122 0.000 0.997 383 E CA 1.540 57.985 56.400 0.075 0.000 0.804 383 E CB -0.475 29.258 29.700 0.055 0.000 0.757 383 E HN 0.539 nan 8.360 nan 0.000 0.448 384 H N 1.280 120.358 119.070 0.013 0.000 2.292 384 H HA -0.257 4.295 4.556 -0.006 0.000 0.292 384 H C 2.048 177.463 175.328 0.145 0.000 1.100 384 H CA 2.153 58.230 56.048 0.047 0.000 1.238 384 H CB 0.091 29.791 29.762 -0.103 0.000 1.355 384 H HN 0.226 nan 8.280 nan 0.000 0.484 385 Q N -0.160 119.513 119.800 -0.212 0.000 2.096 385 Q HA -0.152 4.184 4.340 -0.006 0.000 0.204 385 Q C 2.690 178.655 176.000 -0.060 0.000 0.982 385 Q CA 0.825 56.512 55.803 -0.194 0.000 0.850 385 Q CB -0.067 28.620 28.738 -0.086 0.000 0.901 385 Q HN 0.368 nan 8.270 nan 0.000 0.422 386 R N 0.292 120.797 120.500 0.008 0.000 2.070 386 R HA -0.164 4.172 4.340 -0.006 0.000 0.233 386 R C 2.164 178.494 176.300 0.049 0.000 1.137 386 R CA 1.610 57.729 56.100 0.032 0.000 0.945 386 R CB -0.764 29.574 30.300 0.062 0.000 0.845 386 R HN 0.396 nan 8.270 nan 0.000 0.430 387 Y N 1.288 121.585 120.300 -0.004 0.000 2.081 387 Y HA -0.315 4.231 4.550 -0.007 0.000 0.280 387 Y C 2.096 178.011 175.900 0.026 0.000 1.163 387 Y CA 1.721 59.832 58.100 0.018 0.000 1.135 387 Y CB -0.476 38.009 38.460 0.042 0.000 0.970 387 Y HN -0.034 nan 8.280 nan 0.000 0.498 388 L N -0.151 120.879 121.223 -0.323 0.000 2.021 388 L HA -0.285 4.051 4.340 -0.006 0.000 0.215 388 L C 2.348 179.095 176.870 -0.205 0.000 1.074 388 L CA 1.499 56.184 54.840 -0.259 0.000 0.760 388 L CB -1.490 40.586 42.059 0.028 0.000 0.889 388 L HN 0.353 nan 8.230 nan 0.000 0.433 389 L N -0.946 120.193 121.223 -0.139 0.000 2.056 389 L HA -0.155 4.181 4.340 -0.006 0.000 0.207 389 L C 2.705 179.466 176.870 -0.181 0.000 1.078 389 L CA 1.529 56.266 54.840 -0.172 0.000 0.749 389 L CB -0.983 41.025 42.059 -0.085 0.000 0.901 389 L HN 0.310 nan 8.230 nan 0.000 0.433 390 R N -0.743 119.671 120.500 -0.143 0.000 2.090 390 R HA -0.123 4.213 4.340 -0.006 0.000 0.228 390 R C 1.199 177.416 176.300 -0.137 0.000 1.110 390 R CA 1.667 57.704 56.100 -0.105 0.000 0.973 390 R CB 0.130 30.413 30.300 -0.028 0.000 0.869 390 R HN 0.282 nan 8.270 nan 0.000 0.440 391 D N -0.595 119.665 120.400 -0.234 0.000 2.423 391 D HA 0.110 4.746 4.640 -0.006 0.000 0.212 391 D C -0.334 175.847 176.300 -0.199 0.000 1.060 391 D CA 0.069 53.948 54.000 -0.203 0.000 0.872 391 D CB 0.359 40.999 40.800 -0.265 0.000 1.012 391 D HN 0.052 nan 8.370 nan 0.000 0.503 392 R N 1.124 121.474 120.500 -0.250 0.000 2.879 392 R HA -0.137 4.200 4.340 -0.006 0.000 0.241 392 R C -2.343 173.925 176.300 -0.054 0.000 0.845 392 R CA 0.108 56.103 56.100 -0.174 0.000 0.599 392 R CB -1.721 28.421 30.300 -0.263 0.000 1.213 392 R HN 0.275 nan 8.270 nan 0.000 0.510 393 P HA 0.037 nan 4.420 nan 0.000 0.274 393 P C 0.368 177.726 177.300 0.098 0.000 1.231 393 P CA -0.270 62.857 63.100 0.045 0.000 0.790 393 P CB 0.925 32.677 31.700 0.087 0.000 0.951 394 Q N 1.816 121.676 119.800 0.101 0.000 2.062 394 Q HA -0.106 4.230 4.340 -0.006 0.000 0.196 394 Q C 1.966 178.039 176.000 0.120 0.000 0.967 394 Q CA 1.952 57.831 55.803 0.126 0.000 0.832 394 Q CB -1.337 27.485 28.738 0.140 0.000 0.899 394 Q HN 0.666 nan 8.270 nan 0.000 0.442 395 c N 0.143 118.812 118.600 0.115 0.000 2.419 395 c HA -0.029 4.537 4.570 -0.006 0.000 0.281 395 c C 2.258 176.427 174.090 0.131 0.000 1.336 395 c CA 0.375 56.771 56.329 0.112 0.000 1.770 395 c CB -1.729 40.845 42.510 0.106 0.000 1.929 395 c HN 0.655 nan 8.230 nan 0.000 0.509 396 I N -1.257 119.401 120.570 0.148 0.000 3.444 396 I HA 0.141 4.307 4.170 -0.006 0.000 0.287 396 I C 1.767 177.948 176.117 0.108 0.000 1.302 396 I CA 0.721 62.108 61.300 0.145 0.000 1.368 396 I CB -0.422 37.678 38.000 0.166 0.000 1.048 396 I HN 0.155 nan 8.210 nan 0.000 0.487 397 L N 1.702 122.997 121.223 0.119 0.000 2.341 397 L HA 0.123 4.460 4.340 -0.006 0.000 0.214 397 L C 1.114 178.077 176.870 0.155 0.000 1.115 397 L CA 0.616 55.526 54.840 0.117 0.000 0.820 397 L CB -0.750 41.368 42.059 0.099 0.000 0.944 397 L HN 0.565 nan 8.230 nan 0.000 0.452 398 N N 0.518 119.293 118.700 0.124 0.000 2.479 398 N HA 0.021 4.757 4.740 -0.006 0.000 0.285 398 N C -0.276 175.190 175.510 -0.073 0.000 1.075 398 N CA -0.439 52.636 53.050 0.042 0.000 0.967 398 N CB 1.104 39.597 38.487 0.010 0.000 1.137 398 N HN 0.009 nan 8.380 nan 0.000 0.472 399 K N 2.592 122.826 120.400 -0.277 0.000 2.310 399 K HA 0.255 4.571 4.320 -0.006 0.000 0.290 399 K C -2.256 174.160 176.600 -0.308 0.000 1.077 399 K CA -1.261 54.575 56.287 -0.750 0.000 0.922 399 K CB 0.192 32.438 32.500 -0.423 0.000 1.057 399 K HN 0.388 nan 8.250 nan 0.000 0.479 400 P HA -0.067 nan 4.420 nan 0.000 0.269 400 P C -0.453 176.914 177.300 0.113 0.000 1.209 400 P CA -0.387 62.716 63.100 0.004 0.000 0.776 400 P CB 0.451 32.162 31.700 0.019 0.000 0.876 401 L N 2.289 123.550 121.223 0.064 0.000 2.453 401 L HA -0.020 4.316 4.340 -0.006 0.000 0.272 401 L C 1.760 178.693 176.870 0.106 0.000 1.182 401 L CA 0.771 55.641 54.840 0.049 0.000 0.858 401 L CB 0.764 42.837 42.059 0.024 0.000 1.120 401 L HN 0.580 nan 8.230 nan 0.000 0.474 402 S N 0.895 116.636 115.700 0.069 0.000 2.500 402 S HA -0.161 4.305 4.470 -0.006 0.000 0.239 402 S C 1.664 176.322 174.600 0.097 0.000 0.989 402 S CA 1.217 59.488 58.200 0.119 0.000 0.951 402 S CB -0.385 62.809 63.200 -0.010 0.000 0.759 402 S HN 0.859 nan 8.310 nan 0.000 0.523 403 T N -1.131 113.459 114.554 0.059 0.000 2.896 403 T HA -0.002 4.344 4.350 -0.006 0.000 0.263 403 T C 1.247 175.978 174.700 0.052 0.000 1.050 403 T CA 1.136 63.261 62.100 0.042 0.000 1.140 403 T CB -0.697 68.186 68.868 0.024 0.000 0.877 403 T HN 0.257 nan 8.240 nan 0.000 0.457 404 D N 1.143 121.582 120.400 0.065 0.000 2.350 404 D HA 0.178 4.814 4.640 -0.006 0.000 0.216 404 D C 0.309 176.649 176.300 0.065 0.000 0.968 404 D CA 0.291 54.329 54.000 0.063 0.000 0.894 404 D CB -0.405 40.434 40.800 0.065 0.000 0.909 404 D HN 0.535 nan 8.370 nan 0.000 0.520 405 I N 0.240 120.855 120.570 0.076 0.000 2.395 405 I HA 0.017 4.183 4.170 -0.006 0.000 0.289 405 I C 1.244 177.378 176.117 0.028 0.000 1.023 405 I CA -0.332 61.007 61.300 0.064 0.000 1.350 405 I CB 2.162 40.230 38.000 0.113 0.000 1.409 405 I HN -0.291 nan 8.210 nan 0.000 0.507 406 V N 3.941 123.858 119.914 0.005 0.000 3.565 406 V HA -0.005 4.112 4.120 -0.006 0.000 0.260 406 V C 0.951 176.965 176.094 -0.133 0.000 1.231 406 V CA 0.433 62.717 62.300 -0.026 0.000 1.100 406 V CB 0.231 32.056 31.823 0.003 0.000 0.807 406 V HN 0.884 nan 8.190 nan 0.000 0.454 407 S N 0.900 116.485 115.700 -0.192 0.000 2.592 407 S HA 0.402 4.868 4.470 -0.006 0.000 0.271 407 S C -2.556 171.815 174.600 -0.381 0.000 1.326 407 S CA -1.178 56.711 58.200 -0.519 0.000 1.024 407 S CB 0.541 63.570 63.200 -0.285 0.000 0.921 407 S HN 0.121 nan 8.310 nan 0.000 0.527 408 P HA 0.191 nan 4.420 nan 0.000 0.262 408 P C -2.354 174.885 177.300 -0.102 0.000 1.182 408 P CA -0.552 62.413 63.100 -0.225 0.000 0.761 408 P CB -0.599 30.989 31.700 -0.187 0.000 0.795 409 P HA -0.037 nan 4.420 nan 0.000 0.263 409 P C -0.473 176.841 177.300 0.023 0.000 1.168 409 P CA 0.951 64.061 63.100 0.017 0.000 0.759 409 P CB 0.165 31.873 31.700 0.012 0.000 0.782 410 I N 3.093 123.700 120.570 0.061 0.000 2.382 410 I HA 0.106 4.272 4.170 -0.006 0.000 0.286 410 I C 0.174 176.324 176.117 0.055 0.000 1.002 410 I CA -0.884 60.452 61.300 0.060 0.000 1.135 410 I CB 1.105 39.157 38.000 0.088 0.000 1.288 410 I HN 0.361 nan 8.210 nan 0.000 0.448 411 c N 6.437 125.052 118.600 0.024 0.000 2.383 411 c HA 0.614 5.180 4.570 -0.006 0.000 0.350 411 c C 1.254 175.331 174.090 -0.021 0.000 1.173 411 c CA 0.924 57.251 56.329 -0.003 0.000 1.645 411 c CB -1.581 40.921 42.510 -0.012 0.000 2.221 411 c HN 1.086 nan 8.230 nan 0.000 0.528 412 G N 4.644 113.413 108.800 -0.051 0.000 2.370 412 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.174 412 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.174 412 G C 0.379 175.234 174.900 -0.076 0.000 1.002 412 G CA 0.140 45.173 45.100 -0.111 0.000 0.730 412 G HN 0.846 nan 8.290 nan 0.000 0.497 413 N N -0.397 118.343 118.700 0.067 0.000 2.322 413 N HA 0.267 5.003 4.740 -0.006 0.000 0.216 413 N C 0.982 176.714 175.510 0.370 0.000 1.144 413 N CA -0.198 53.011 53.050 0.266 0.000 0.830 413 N CB -0.115 38.568 38.487 0.327 0.000 1.034 413 N HN 0.349 nan 8.380 nan 0.000 0.484 414 Y N -1.448 118.917 120.300 0.108 0.000 4.705 414 Y HA -0.296 4.253 4.550 -0.002 0.000 0.226 414 Y C -0.499 175.439 175.900 0.063 0.000 1.039 414 Y CA 0.625 58.772 58.100 0.078 0.000 1.968 414 Y CB -2.407 36.108 38.460 0.092 0.000 1.614 414 Y HN 0.446 nan 8.280 nan 0.000 0.619 415 F N -0.555 119.384 119.950 -0.019 0.000 2.540 415 F HA 0.678 5.193 4.527 -0.019 0.000 0.317 415 F C -0.383 175.376 175.800 -0.067 0.000 1.104 415 F CA -1.469 56.437 58.000 -0.157 0.000 0.913 415 F CB 1.115 39.759 39.000 -0.593 0.000 1.170 415 F HN -0.340 nan 8.300 nan 0.000 0.450 416 V N 5.369 124.915 119.914 -0.614 0.000 2.408 416 V HA 0.257 4.373 4.120 -0.006 0.000 0.267 416 V C -0.242 175.671 176.094 -0.303 0.000 1.047 416 V CA -0.145 61.939 62.300 -0.359 0.000 0.937 416 V CB 0.887 32.482 31.823 -0.380 0.000 0.999 416 V HN 0.775 nan 8.190 nan 0.000 0.472 417 E N 2.676 122.844 120.200 -0.053 0.000 2.259 417 E HA 0.503 4.850 4.350 -0.006 0.000 0.257 417 E C -0.652 175.947 176.600 -0.002 0.000 0.998 417 E CA -0.927 55.498 56.400 0.041 0.000 0.866 417 E CB 1.665 31.444 29.700 0.132 0.000 1.220 417 E HN 0.405 nan 8.360 nan 0.000 0.415 418 V N 1.732 121.658 119.914 0.020 0.000 2.625 418 V HA 0.112 4.228 4.120 -0.006 0.000 0.305 418 V C 1.266 177.358 176.094 -0.003 0.000 1.055 418 V CA 2.193 64.495 62.300 0.004 0.000 1.209 418 V CB -0.058 31.772 31.823 0.012 0.000 0.877 418 V HN 0.984 nan 8.190 nan 0.000 0.489 419 G N 3.801 112.594 108.800 -0.012 0.000 2.176 419 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.232 419 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.232 419 G C -0.067 174.823 174.900 -0.016 0.000 0.986 419 G CA 0.215 45.309 45.100 -0.011 0.000 0.643 419 G HN 0.680 nan 8.290 nan 0.000 0.522 420 E N -0.940 119.245 120.200 -0.025 0.000 2.378 420 E HA 0.683 5.029 4.350 -0.006 0.000 0.265 420 E C 0.287 176.860 176.600 -0.046 0.000 0.932 420 E CA -0.743 55.637 56.400 -0.033 0.000 0.795 420 E CB 1.520 31.198 29.700 -0.038 0.000 1.296 420 E HN 0.219 nan 8.360 nan 0.000 0.438 421 E N -0.549 119.622 120.200 -0.047 0.000 2.500 421 E HA 0.144 4.490 4.350 -0.006 0.000 0.217 421 E C -0.279 176.288 176.600 -0.056 0.000 0.848 421 E CA 0.104 56.475 56.400 -0.048 0.000 1.217 421 E CB 0.910 30.590 29.700 -0.034 0.000 1.217 421 E HN 0.565 nan 8.360 nan 0.000 0.573 422 c N -0.930 117.637 118.600 -0.056 0.000 3.288 422 c HA 0.717 5.283 4.570 -0.006 0.000 0.318 422 c C -1.682 172.369 174.090 -0.065 0.000 1.356 422 c CA -1.115 55.179 56.329 -0.059 0.000 1.359 422 c CB 2.033 44.520 42.510 -0.039 0.000 1.688 422 c HN 0.040 nan 8.230 nan 0.000 0.467 423 D N 0.415 120.774 120.400 -0.068 0.000 2.365 423 D HA 0.316 4.952 4.640 -0.006 0.000 0.235 423 D C 0.221 176.439 176.300 -0.137 0.000 1.368 423 D CA -0.133 53.811 54.000 -0.094 0.000 1.001 423 D CB 1.333 42.090 40.800 -0.071 0.000 1.364 423 D HN 1.000 nan 8.370 nan 0.000 0.577 424 c N 2.190 120.680 118.600 -0.182 0.000 2.778 424 c HA 0.829 5.395 4.570 -0.006 0.000 0.294 424 c C 1.146 174.932 174.090 -0.508 0.000 1.331 424 c CA 0.266 56.478 56.329 -0.196 0.000 1.741 424 c CB -0.969 41.514 42.510 -0.046 0.000 2.106 424 c HN 0.747 nan 8.230 nan 0.000 0.603 425 G N 1.651 109.983 108.800 -0.780 0.000 2.582 425 G HA2 0.118 4.074 3.960 -0.006 0.000 0.222 425 G HA3 0.118 4.074 3.960 -0.006 0.000 0.222 425 G C -0.212 174.526 174.900 -0.271 0.000 1.311 425 G CA -0.171 44.476 45.100 -0.755 0.000 0.915 425 G HN 1.671 nan 8.290 nan 0.000 0.528 426 S N 0.695 116.313 115.700 -0.137 0.000 2.558 426 S HA 0.425 4.891 4.470 -0.006 0.000 0.288 426 S C -0.625 173.952 174.600 -0.038 0.000 1.318 426 S CA 0.271 58.442 58.200 -0.048 0.000 1.056 426 S CB 1.393 64.595 63.200 0.004 0.000 0.853 426 S HN 0.566 nan 8.310 nan 0.000 0.505 427 P HA -0.143 nan 4.420 nan 0.000 0.218 427 P C 1.383 178.683 177.300 0.000 0.000 1.146 427 P CA 1.948 65.039 63.100 -0.014 0.000 0.820 427 P CB -0.240 31.454 31.700 -0.010 0.000 0.778 428 A N -0.782 122.043 122.820 0.008 0.000 2.014 428 A HA -0.141 4.175 4.320 -0.006 0.000 0.218 428 A C 1.868 179.468 177.584 0.028 0.000 1.163 428 A CA 1.661 53.708 52.037 0.017 0.000 0.652 428 A CB -0.751 18.261 19.000 0.020 0.000 0.808 428 A HN 0.088 nan 8.150 nan 0.000 0.449 429 D N -1.270 119.152 120.400 0.036 0.000 2.323 429 D HA 0.048 4.684 4.640 -0.006 0.000 0.218 429 D C 0.809 177.145 176.300 0.062 0.000 0.973 429 D CA 0.189 54.228 54.000 0.064 0.000 0.890 429 D CB -0.615 40.252 40.800 0.111 0.000 1.011 429 D HN 0.323 nan 8.370 nan 0.000 0.499 430 c N 1.866 120.483 118.600 0.029 0.000 2.642 430 c HA 0.120 4.687 4.570 -0.006 0.000 0.420 430 c C 0.118 174.225 174.090 0.030 0.000 1.349 430 c CA 0.174 56.516 56.329 0.022 0.000 1.821 430 c CB -0.931 41.567 42.510 -0.019 0.000 2.637 430 c HN 0.220 nan 8.230 nan 0.000 0.605 431 Q N 4.468 124.292 119.800 0.040 0.000 3.394 431 Q HA 0.282 4.618 4.340 -0.006 0.000 0.285 431 Q C -0.641 175.378 176.000 0.031 0.000 0.866 431 Q CA 0.093 55.915 55.803 0.032 0.000 0.844 431 Q CB 1.102 29.861 28.738 0.034 0.000 1.472 431 Q HN 0.670 nan 8.270 nan 0.000 0.401 432 S N -0.049 115.666 115.700 0.024 0.000 2.482 432 S HA 0.655 5.121 4.470 -0.006 0.000 0.303 432 S C 0.559 175.167 174.600 0.013 0.000 1.091 432 S CA -0.215 57.998 58.200 0.021 0.000 1.057 432 S CB 1.501 64.712 63.200 0.018 0.000 1.031 432 S HN 0.538 nan 8.310 nan 0.000 0.485 433 A N 2.919 125.747 122.820 0.013 0.000 2.238 433 A HA 0.156 4.472 4.320 -0.006 0.000 0.208 433 A C 1.521 179.108 177.584 0.006 0.000 1.177 433 A CA 0.441 52.483 52.037 0.010 0.000 0.804 433 A CB -0.953 18.053 19.000 0.010 0.000 0.823 433 A HN 0.882 nan 8.150 nan 0.000 0.482 434 c N -2.228 116.374 118.600 0.003 0.000 2.558 434 c HA 0.266 4.832 4.570 -0.006 0.000 0.288 434 c C 1.176 175.262 174.090 -0.007 0.000 1.338 434 c CA -0.506 55.820 56.329 -0.005 0.000 1.760 434 c CB -1.180 41.327 42.510 -0.005 0.000 2.159 434 c HN 0.652 nan 8.230 nan 0.000 0.518 435 c N 2.651 121.248 118.600 -0.006 0.000 2.456 435 c HA 0.561 5.127 4.570 -0.006 0.000 0.325 435 c C -0.452 173.630 174.090 -0.013 0.000 1.217 435 c CA -0.665 55.656 56.329 -0.013 0.000 1.687 435 c CB 0.257 42.755 42.510 -0.019 0.000 2.270 435 c HN 0.564 nan 8.230 nan 0.000 0.499 436 N N 3.263 121.955 118.700 -0.014 0.000 2.420 436 N HA 0.288 5.024 4.740 -0.006 0.000 0.249 436 N C 0.709 176.204 175.510 -0.025 0.000 1.033 436 N CA 0.405 53.447 53.050 -0.014 0.000 0.944 436 N CB 1.713 40.195 38.487 -0.008 0.000 1.113 436 N HN 0.860 nan 8.380 nan 0.000 0.502 437 A N 3.266 126.069 122.820 -0.028 0.000 1.969 437 A HA -0.092 4.224 4.320 -0.006 0.000 0.218 437 A C 1.892 179.452 177.584 -0.039 0.000 1.169 437 A CA 1.589 53.599 52.037 -0.045 0.000 0.635 437 A CB -0.446 18.528 19.000 -0.045 0.000 0.810 437 A HN 0.690 nan 8.150 nan 0.000 0.445 438 T N 0.009 114.548 114.554 -0.025 0.000 2.777 438 T HA -0.096 4.250 4.350 -0.006 0.000 0.266 438 T C 1.973 176.662 174.700 -0.019 0.000 1.040 438 T CA 2.031 64.120 62.100 -0.020 0.000 1.141 438 T CB -0.411 68.450 68.868 -0.012 0.000 0.868 438 T HN 0.758 nan 8.240 nan 0.000 0.444 439 T N -1.807 112.736 114.554 -0.018 0.000 3.022 439 T HA 0.167 4.514 4.350 -0.006 0.000 0.250 439 T C 1.239 175.927 174.700 -0.021 0.000 1.060 439 T CA 0.132 62.223 62.100 -0.015 0.000 1.013 439 T CB -0.682 68.180 68.868 -0.011 0.000 0.982 439 T HN 0.342 nan 8.240 nan 0.000 0.508 440 c N 2.017 120.599 118.600 -0.029 0.000 4.497 440 c HA -0.089 4.477 4.570 -0.006 0.000 0.292 440 c C 0.054 174.126 174.090 -0.030 0.000 1.366 440 c CA 0.233 56.541 56.329 -0.035 0.000 1.987 440 c CB -2.027 40.462 42.510 -0.035 0.000 1.241 440 c HN 0.517 nan 8.230 nan 0.000 0.788 441 K N 0.092 120.478 120.400 -0.023 0.000 2.207 441 K HA 0.676 4.992 4.320 -0.006 0.000 0.255 441 K C 0.119 176.706 176.600 -0.020 0.000 0.941 441 K CA -0.562 55.712 56.287 -0.020 0.000 0.825 441 K CB 1.077 33.569 32.500 -0.013 0.000 1.119 441 K HN 0.364 nan 8.250 nan 0.000 0.430 442 L N 2.900 124.109 121.223 -0.023 0.000 2.514 442 L HA -0.072 4.265 4.340 -0.006 0.000 0.280 442 L C 1.307 178.167 176.870 -0.017 0.000 1.223 442 L CA 0.276 55.102 54.840 -0.025 0.000 0.864 442 L CB 0.103 42.140 42.059 -0.035 0.000 1.118 442 L HN 0.290 nan 8.230 nan 0.000 0.494 443 Q N 0.878 120.671 119.800 -0.011 0.000 2.407 443 Q HA 0.055 4.391 4.340 -0.006 0.000 0.214 443 Q C -0.220 175.784 176.000 0.006 0.000 1.043 443 Q CA -0.580 55.231 55.803 0.013 0.000 0.983 443 Q CB 0.300 29.051 28.738 0.023 0.000 1.211 443 Q HN 0.432 nan 8.270 nan 0.000 0.564 444 H N 1.144 120.199 119.070 -0.025 0.000 3.192 444 H HA -0.121 4.430 4.556 -0.007 0.000 0.295 444 H C 0.099 175.407 175.328 -0.034 0.000 0.943 444 H CA 1.726 57.758 56.048 -0.027 0.000 1.416 444 H CB -0.107 29.642 29.762 -0.022 0.000 1.434 444 H HN 0.659 nan 8.280 nan 0.000 0.565 445 E N 0.290 120.138 120.200 -0.588 0.000 3.799 445 E HA -0.296 4.050 4.350 -0.006 0.000 0.320 445 E C -0.069 176.402 176.600 -0.215 0.000 0.760 445 E CA 0.613 56.776 56.400 -0.394 0.000 1.153 445 E CB -1.375 28.094 29.700 -0.385 0.000 1.589 445 E HN 0.726 nan 8.360 nan 0.000 0.448 446 A N 0.893 123.622 122.820 -0.152 0.000 2.388 446 A HA 0.244 4.560 4.320 -0.006 0.000 0.257 446 A C 1.040 178.544 177.584 -0.133 0.000 1.095 446 A CA -0.057 51.909 52.037 -0.118 0.000 0.791 446 A CB 0.541 19.500 19.000 -0.068 0.000 1.029 446 A HN 0.116 nan 8.150 nan 0.000 0.489 447 Q N -0.353 119.349 119.800 -0.164 0.000 2.281 447 Q HA 0.197 4.533 4.340 -0.006 0.000 0.215 447 Q C 0.119 176.103 176.000 -0.027 0.000 0.867 447 Q CA 0.894 56.582 55.803 -0.193 0.000 0.940 447 Q CB 0.089 28.485 28.738 -0.569 0.000 1.111 447 Q HN 1.073 nan 8.270 nan 0.000 0.513 448 c N -3.238 115.355 118.600 -0.011 0.000 3.045 448 c HA 0.517 5.083 4.570 -0.006 0.000 0.338 448 c C -0.082 174.022 174.090 0.023 0.000 1.267 448 c CA -0.752 55.608 56.329 0.051 0.000 1.177 448 c CB 1.050 43.663 42.510 0.172 0.000 1.380 448 c HN 0.206 nan 8.230 nan 0.000 0.469 449 D N 0.214 120.629 120.400 0.025 0.000 3.106 449 D HA 0.201 4.837 4.640 -0.006 0.000 0.216 449 D C 1.621 177.939 176.300 0.030 0.000 1.540 449 D CA 1.483 55.494 54.000 0.018 0.000 1.389 449 D CB 0.300 41.104 40.800 0.006 0.000 1.080 449 D HN 1.036 nan 8.370 nan 0.000 0.270 450 S N -0.612 115.106 115.700 0.030 0.000 2.603 450 S HA 0.304 4.770 4.470 -0.006 0.000 0.232 450 S C 0.015 174.637 174.600 0.036 0.000 1.016 450 S CA -0.515 57.709 58.200 0.041 0.000 0.976 450 S CB 0.117 63.355 63.200 0.064 0.000 0.921 450 S HN 0.129 nan 8.310 nan 0.000 0.516 451 E N 2.182 122.398 120.200 0.027 0.000 2.436 451 E HA 0.167 4.513 4.350 -0.006 0.000 0.262 451 E C 0.780 177.393 176.600 0.022 0.000 1.063 451 E CA -0.018 56.394 56.400 0.020 0.000 0.944 451 E CB 0.385 30.085 29.700 -0.000 0.000 0.950 451 E HN 0.355 nan 8.360 nan 0.000 0.444 452 E N 0.682 120.892 120.200 0.016 0.000 2.097 452 E HA -0.196 4.150 4.350 -0.006 0.000 0.196 452 E C 0.191 176.796 176.600 0.008 0.000 1.000 452 E CA 1.246 57.653 56.400 0.011 0.000 0.804 452 E CB 0.015 29.720 29.700 0.008 0.000 0.740 452 E HN 0.459 nan 8.360 nan 0.000 0.454 453 c N 0.554 119.153 118.600 -0.002 0.000 2.306 453 c HA 0.387 4.953 4.570 -0.006 0.000 0.341 453 c C 0.161 174.283 174.090 0.054 0.000 1.381 453 c CA -1.123 55.206 56.329 0.001 0.000 1.784 453 c CB -1.350 41.130 42.510 -0.049 0.000 2.555 453 c HN 0.353 nan 8.230 nan 0.000 0.565 454 c N 1.611 120.252 118.600 0.068 0.000 2.507 454 c HA 0.734 5.300 4.570 -0.006 0.000 0.319 454 c C -0.666 173.461 174.090 0.061 0.000 1.208 454 c CA -0.111 56.277 56.329 0.097 0.000 1.619 454 c CB 0.958 43.519 42.510 0.085 0.000 2.230 454 c HN 0.734 nan 8.230 nan 0.000 0.492 455 E N 2.888 123.121 120.200 0.056 0.000 2.311 455 E HA 0.283 4.629 4.350 -0.006 0.000 0.281 455 E C -0.936 175.677 176.600 0.021 0.000 0.905 455 E CA -0.395 56.026 56.400 0.034 0.000 0.778 455 E CB 0.874 30.594 29.700 0.033 0.000 1.240 455 E HN 0.722 nan 8.360 nan 0.000 0.410 456 K N 3.113 123.521 120.400 0.014 0.000 3.451 456 K HA -0.213 4.103 4.320 -0.006 0.000 0.273 456 K C -0.215 176.379 176.600 -0.010 0.000 0.944 456 K CA 0.699 56.987 56.287 0.003 0.000 0.734 456 K CB -2.194 30.307 32.500 0.001 0.000 1.437 456 K HN 0.882 nan 8.250 nan 0.000 0.454 457 c N -1.691 116.905 118.600 -0.007 0.000 4.259 457 c HA -0.220 4.346 4.570 -0.006 0.000 0.294 457 c C 0.435 174.487 174.090 -0.063 0.000 1.459 457 c CA 0.853 57.166 56.329 -0.026 0.000 2.016 457 c CB -1.781 40.706 42.510 -0.039 0.000 1.274 457 c HN 0.443 nan 8.230 nan 0.000 0.792 458 K N -0.487 119.889 120.400 -0.040 0.000 2.482 458 K HA 0.698 5.014 4.320 -0.006 0.000 0.257 458 K C -0.142 176.495 176.600 0.063 0.000 0.969 458 K CA -1.135 55.092 56.287 -0.100 0.000 0.842 458 K CB 0.372 32.812 32.500 -0.100 0.000 1.359 458 K HN -0.041 nan 8.250 nan 0.000 0.441 459 F N 1.870 121.807 119.950 -0.022 0.000 2.623 459 F HA 0.024 4.546 4.527 -0.009 0.000 0.383 459 F C 1.430 177.221 175.800 -0.016 0.000 1.077 459 F CA 0.027 58.015 58.000 -0.020 0.000 1.268 459 F CB -0.260 38.727 39.000 -0.022 0.000 1.053 459 F HN 0.102 nan 8.300 nan 0.000 0.571 460 K N 1.937 122.436 120.400 0.165 0.000 2.276 460 K HA 0.333 4.649 4.320 -0.006 0.000 0.259 460 K C 0.695 177.346 176.600 0.085 0.000 1.001 460 K CA -0.101 56.239 56.287 0.090 0.000 0.927 460 K CB 0.378 32.907 32.500 0.049 0.000 0.969 460 K HN 0.797 nan 8.250 nan 0.000 0.490 461 G N 0.160 108.993 108.800 0.055 0.000 2.503 461 G HA2 0.379 4.335 3.960 -0.006 0.000 0.257 461 G HA3 0.379 4.335 3.960 -0.006 0.000 0.257 461 G C -0.176 174.739 174.900 0.025 0.000 1.214 461 G CA -0.501 44.625 45.100 0.043 0.000 0.839 461 G HN 0.692 nan 8.290 nan 0.000 0.559 462 A N 1.451 124.281 122.820 0.017 0.000 2.521 462 A HA 0.405 4.721 4.320 -0.006 0.000 0.237 462 A C 1.707 179.291 177.584 -0.000 0.000 1.087 462 A CA 1.132 53.170 52.037 0.001 0.000 0.777 462 A CB -0.114 18.885 19.000 -0.001 0.000 1.035 462 A HN 1.980 nan 8.150 nan 0.000 0.510 463 R N -1.781 118.714 120.500 -0.008 0.000 3.953 463 R HA -0.206 4.130 4.340 -0.006 0.000 0.448 463 R C 0.412 176.710 176.300 -0.003 0.000 1.016 463 R CA 1.308 57.404 56.100 -0.006 0.000 1.398 463 R CB -2.840 27.458 30.300 -0.003 0.000 2.021 463 R HN 2.087 nan 8.270 nan 0.000 0.538 464 A N 1.912 124.731 122.820 -0.001 0.000 2.520 464 A HA 0.215 4.531 4.320 -0.006 0.000 0.245 464 A C 0.333 177.915 177.584 -0.003 0.000 1.072 464 A CA 0.216 52.253 52.037 0.001 0.000 0.761 464 A CB 0.359 19.363 19.000 0.007 0.000 1.004 464 A HN 0.419 nan 8.150 nan 0.000 0.499 465 E N 0.995 121.194 120.200 -0.001 0.000 2.354 465 E HA 0.253 4.599 4.350 -0.006 0.000 0.269 465 E C 0.728 177.326 176.600 -0.002 0.000 1.036 465 E CA 0.144 56.543 56.400 -0.003 0.000 0.876 465 E CB 0.496 30.197 29.700 0.001 0.000 1.009 465 E HN 0.824 nan 8.360 nan 0.000 0.416 466 c N 3.309 121.905 118.600 -0.006 0.000 3.449 466 c HA 0.451 5.017 4.570 -0.006 0.000 0.404 466 c C 0.774 174.865 174.090 0.001 0.000 1.383 466 c CA -0.662 55.664 56.329 -0.005 0.000 1.936 466 c CB -0.061 42.441 42.510 -0.013 0.000 2.738 466 c HN 0.607 nan 8.230 nan 0.000 0.663 467 R N 1.557 122.058 120.500 0.002 0.000 2.500 467 R HA 0.606 4.942 4.340 -0.006 0.000 0.299 467 R C -0.054 176.258 176.300 0.021 0.000 1.038 467 R CA 0.044 56.155 56.100 0.017 0.000 0.903 467 R CB 1.485 31.794 30.300 0.015 0.000 1.177 467 R HN 0.499 nan 8.270 nan 0.000 0.455 468 A N 2.804 125.642 122.820 0.030 0.000 2.492 468 A HA 0.397 4.713 4.320 -0.006 0.000 0.236 468 A C 0.185 177.789 177.584 0.034 0.000 1.078 468 A CA 0.248 52.302 52.037 0.028 0.000 0.773 468 A CB 0.235 19.253 19.000 0.030 0.000 1.023 468 A HN 0.833 nan 8.150 nan 0.000 0.504 469 A N 0.553 123.390 122.820 0.029 0.000 2.450 469 A HA 0.429 4.745 4.320 -0.006 0.000 0.255 469 A C 1.037 178.635 177.584 0.024 0.000 1.096 469 A CA 0.254 52.312 52.037 0.035 0.000 0.778 469 A CB 0.006 19.022 19.000 0.027 0.000 1.031 469 A HN 0.891 nan 8.150 nan 0.000 0.494 470 K N 0.688 121.102 120.400 0.024 0.000 2.393 470 K HA 0.245 4.561 4.320 -0.006 0.000 0.193 470 K C -0.544 176.037 176.600 -0.031 0.000 1.026 470 K CA 0.722 56.999 56.287 -0.017 0.000 1.064 470 K CB 0.034 32.502 32.500 -0.053 0.000 0.833 470 K HN 0.775 nan 8.250 nan 0.000 0.521 471 D N -0.723 119.669 120.400 -0.014 0.000 2.913 471 D HA -0.111 4.525 4.640 -0.006 0.000 0.293 471 D C -0.981 175.312 176.300 -0.011 0.000 1.238 471 D CA -0.591 53.395 54.000 -0.024 0.000 0.738 471 D CB -0.156 40.616 40.800 -0.047 0.000 1.254 471 D HN -0.001 nan 8.370 nan 0.000 0.429 472 D N -0.885 119.505 120.400 -0.016 0.000 2.348 472 D HA 0.030 4.666 4.640 -0.006 0.000 0.248 472 D C 0.400 176.698 176.300 -0.002 0.000 1.142 472 D CA -0.051 53.945 54.000 -0.007 0.000 0.904 472 D CB -0.773 40.019 40.800 -0.013 0.000 0.901 472 D HN 0.366 nan 8.370 nan 0.000 0.523 473 c N -0.452 118.143 118.600 -0.009 0.000 3.491 473 c HA 0.210 4.776 4.570 -0.006 0.000 0.298 473 c C 0.356 174.479 174.090 0.054 0.000 1.424 473 c CA -0.671 55.653 56.329 -0.008 0.000 1.772 473 c CB -0.503 41.967 42.510 -0.067 0.000 2.447 473 c HN 0.219 nan 8.230 nan 0.000 0.670 474 D N 1.058 121.509 120.400 0.086 0.000 2.175 474 D HA 0.413 5.049 4.640 -0.006 0.000 0.248 474 D C -0.843 175.526 176.300 0.116 0.000 1.047 474 D CA -0.022 54.095 54.000 0.195 0.000 0.883 474 D CB 1.163 42.053 40.800 0.150 0.000 1.180 474 D HN 0.009 nan 8.370 nan 0.000 0.438 475 L N 5.386 126.674 121.223 0.108 0.000 2.282 475 L HA 0.439 4.776 4.340 -0.006 0.000 0.288 475 L C -2.257 174.619 176.870 0.010 0.000 1.033 475 L CA -1.857 53.006 54.840 0.037 0.000 0.807 475 L CB 1.465 43.529 42.059 0.008 0.000 1.209 475 L HN 0.253 nan 8.230 nan 0.000 0.423 476 P HA 0.114 nan 4.420 nan 0.000 0.267 476 P C -1.110 176.177 177.300 -0.021 0.000 1.200 476 P CA -0.076 63.023 63.100 -0.002 0.000 0.772 476 P CB 0.532 32.232 31.700 0.001 0.000 0.855 477 E N 1.162 121.346 120.200 -0.026 0.000 2.222 477 E HA 0.625 4.971 4.350 -0.006 0.000 0.272 477 E C -0.608 175.975 176.600 -0.029 0.000 0.982 477 E CA -0.434 55.942 56.400 -0.040 0.000 0.842 477 E CB 0.785 30.454 29.700 -0.053 0.000 1.144 477 E HN 0.283 nan 8.360 nan 0.000 0.397 478 L N 0.839 122.041 121.223 -0.034 0.000 2.388 478 L HA 0.483 4.820 4.340 -0.006 0.000 0.264 478 L C -0.704 176.143 176.870 -0.037 0.000 0.998 478 L CA -1.208 53.615 54.840 -0.028 0.000 0.817 478 L CB 1.930 43.975 42.059 -0.023 0.000 1.338 478 L HN 0.547 nan 8.230 nan 0.000 0.414 479 c N 0.895 119.475 118.600 -0.032 0.000 2.679 479 c HA 0.251 4.817 4.570 -0.006 0.000 0.417 479 c C 1.017 175.074 174.090 -0.054 0.000 1.302 479 c CA -0.252 56.050 56.329 -0.046 0.000 1.973 479 c CB 0.091 42.582 42.510 -0.031 0.000 2.715 479 c HN 0.705 nan 8.230 nan 0.000 0.628 480 T N 1.860 116.363 114.554 -0.086 0.000 2.882 480 T HA 0.349 4.695 4.350 -0.006 0.000 0.287 480 T C 1.291 175.948 174.700 -0.072 0.000 1.014 480 T CA 0.126 62.175 62.100 -0.084 0.000 1.049 480 T CB 1.090 69.889 68.868 -0.114 0.000 1.001 480 T HN 0.918 nan 8.240 nan 0.000 0.525 481 G N 0.108 108.892 108.800 -0.025 0.000 2.956 481 G HA2 -0.043 3.913 3.960 -0.006 0.000 0.207 481 G HA3 -0.043 3.913 3.960 -0.006 0.000 0.207 481 G C 1.079 176.008 174.900 0.048 0.000 1.162 481 G CA -0.020 45.104 45.100 0.040 0.000 0.796 481 G HN 0.499 nan 8.290 nan 0.000 0.527 482 Q N -0.021 119.716 119.800 -0.105 0.000 2.356 482 Q HA 0.165 4.501 4.340 -0.006 0.000 0.205 482 Q C 0.874 176.594 176.000 -0.466 0.000 0.901 482 Q CA 0.521 56.246 55.803 -0.129 0.000 0.938 482 Q CB 0.742 29.427 28.738 -0.089 0.000 1.081 482 Q HN 0.557 nan 8.270 nan 0.000 0.517 483 S N -2.252 112.840 115.700 -1.013 0.000 2.656 483 S HA 0.572 5.038 4.470 -0.006 0.000 0.265 483 S C -1.065 172.826 174.600 -1.182 0.000 1.132 483 S CA -0.123 57.319 58.200 -1.263 0.000 0.819 483 S CB 0.657 63.557 63.200 -0.501 0.000 1.119 483 S HN -0.056 nan 8.310 nan 0.000 0.476 484 A N 0.282 122.703 122.820 -0.664 0.000 2.465 484 A HA 0.498 4.815 4.320 -0.006 0.000 0.255 484 A C 0.108 177.609 177.584 -0.139 0.000 1.274 484 A CA -0.160 51.734 52.037 -0.238 0.000 0.920 484 A CB -0.139 18.888 19.000 0.046 0.000 1.033 484 A HN 0.609 nan 8.150 nan 0.000 0.516 485 E N -0.527 119.569 120.200 -0.174 0.000 2.204 485 E HA 0.242 4.589 4.350 -0.006 0.000 0.276 485 E C -0.883 175.657 176.600 -0.099 0.000 0.974 485 E CA -0.511 55.821 56.400 -0.114 0.000 0.815 485 E CB 1.650 31.281 29.700 -0.115 0.000 1.119 485 E HN 0.200 nan 8.360 nan 0.000 0.393 486 c N 4.226 122.787 118.600 -0.065 0.000 2.499 486 c HA 0.301 4.867 4.570 -0.006 0.000 0.386 486 c C -2.011 172.040 174.090 -0.064 0.000 1.293 486 c CA -1.402 54.894 56.329 -0.055 0.000 1.884 486 c CB -0.740 41.753 42.510 -0.029 0.000 2.509 486 c HN 0.431 nan 8.230 nan 0.000 0.566 487 P HA 0.093 nan 4.420 nan 0.000 0.266 487 P C 0.027 177.278 177.300 -0.081 0.000 1.193 487 P CA 0.434 63.486 63.100 -0.079 0.000 0.770 487 P CB 0.284 31.937 31.700 -0.079 0.000 0.836 488 T N 1.021 115.521 114.554 -0.090 0.000 2.908 488 T HA -0.056 4.290 4.350 -0.006 0.000 0.325 488 T C 0.290 174.899 174.700 -0.151 0.000 1.092 488 T CA -0.051 61.987 62.100 -0.103 0.000 1.125 488 T CB -0.039 68.761 68.868 -0.114 0.000 1.016 488 T HN 0.410 nan 8.240 nan 0.000 0.550 489 D N 1.706 122.006 120.400 -0.167 0.000 2.371 489 D HA 0.307 4.944 4.640 -0.006 0.000 0.256 489 D C 0.064 176.044 176.300 -0.532 0.000 1.193 489 D CA -0.293 53.553 54.000 -0.257 0.000 0.881 489 D CB 0.208 40.911 40.800 -0.160 0.000 1.143 489 D HN 0.426 nan 8.370 nan 0.000 0.473 490 V N 0.739 120.304 119.914 -0.581 0.000 3.145 490 V HA 0.774 4.890 4.120 -0.006 0.000 0.311 490 V C -0.383 175.184 176.094 -0.878 0.000 1.238 490 V CA -0.939 60.827 62.300 -0.890 0.000 1.066 490 V CB 1.251 32.821 31.823 -0.422 0.000 1.144 490 V HN 0.352 nan 8.190 nan 0.000 0.465 491 F N -1.473 118.445 119.950 -0.053 0.000 2.679 491 F HA 0.629 5.153 4.527 -0.006 0.000 0.341 491 F C 0.353 176.120 175.800 -0.055 0.000 1.095 491 F CA -1.229 56.738 58.000 -0.055 0.000 1.004 491 F CB 0.745 39.703 39.000 -0.070 0.000 1.388 491 F HN 0.404 nan 8.300 nan 0.000 0.505 492 Q N 1.239 121.145 119.800 0.176 0.000 2.540 492 Q HA 0.075 4.411 4.340 -0.006 0.000 0.256 492 Q C -0.062 175.965 176.000 0.044 0.000 1.084 492 Q CA -0.129 55.719 55.803 0.076 0.000 0.956 492 Q CB 0.445 29.216 28.738 0.056 0.000 1.303 492 Q HN 0.654 nan 8.270 nan 0.000 0.509 493 R N 0.869 121.377 120.500 0.014 0.000 2.623 493 R HA 0.092 4.428 4.340 -0.006 0.000 0.271 493 R C -0.380 175.873 176.300 -0.079 0.000 1.043 493 R CA -0.094 55.995 56.100 -0.018 0.000 1.083 493 R CB -0.048 30.252 30.300 0.000 0.000 0.974 493 R HN 0.414 nan 8.270 nan 0.000 0.436 494 N N 0.867 119.450 118.700 -0.194 0.000 2.356 494 N HA 0.025 4.761 4.740 -0.006 0.000 0.252 494 N C 0.761 176.087 175.510 -0.307 0.000 1.241 494 N CA 1.120 53.876 53.050 -0.490 0.000 0.861 494 N CB 0.412 38.274 38.487 -1.041 0.000 1.075 494 N HN 0.888 nan 8.380 nan 0.000 0.461 495 G N 1.412 110.122 108.800 -0.151 0.000 2.175 495 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.244 495 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.244 495 G C 0.185 175.253 174.900 0.281 0.000 0.982 495 G CA -0.505 44.754 45.100 0.266 0.000 0.641 495 G HN 0.496 nan 8.290 nan 0.000 0.527 496 L N 1.922 123.241 121.223 0.160 0.000 2.540 496 L HA 0.188 4.524 4.340 -0.006 0.000 0.276 496 L C -1.407 175.576 176.870 0.187 0.000 1.212 496 L CA -0.816 54.114 54.840 0.149 0.000 0.893 496 L CB 0.576 42.680 42.059 0.074 0.000 1.138 496 L HN -0.025 nan 8.230 nan 0.000 0.491 497 P HA 0.010 nan 4.420 nan 0.000 0.266 497 P C -0.926 176.340 177.300 -0.056 0.000 1.195 497 P CA -0.181 62.911 63.100 -0.013 0.000 0.768 497 P CB 0.433 32.130 31.700 -0.005 0.000 0.838 498 c N 0.203 118.727 118.600 -0.128 0.000 3.291 498 c HA 0.546 5.112 4.570 -0.006 0.000 0.316 498 c C -0.686 173.348 174.090 -0.093 0.000 1.391 498 c CA -0.844 55.438 56.329 -0.079 0.000 1.394 498 c CB 1.076 43.558 42.510 -0.048 0.000 1.744 498 c HN 0.419 nan 8.230 nan 0.000 0.461 499 Q N 1.741 121.502 119.800 -0.065 0.000 2.437 499 Q HA -0.181 4.155 4.340 -0.006 0.000 0.354 499 Q C 0.088 176.047 176.000 -0.069 0.000 1.402 499 Q CA 1.332 57.099 55.803 -0.061 0.000 1.020 499 Q CB -1.621 27.080 28.738 -0.061 0.000 1.220 499 Q HN 1.038 nan 8.270 nan 0.000 0.368 500 N N 0.474 119.138 118.700 -0.060 0.000 2.714 500 N HA -0.290 4.446 4.740 -0.006 0.000 0.252 500 N C 0.176 175.639 175.510 -0.078 0.000 1.014 500 N CA 1.104 54.120 53.050 -0.057 0.000 0.735 500 N CB -0.885 37.576 38.487 -0.042 0.000 0.924 500 N HN 0.749 nan 8.380 nan 0.000 0.540 501 N N -1.232 117.402 118.700 -0.111 0.000 2.900 501 N HA -0.265 4.471 4.740 -0.006 0.000 0.240 501 N C 0.943 176.333 175.510 -0.199 0.000 0.953 501 N CA 1.531 54.484 53.050 -0.161 0.000 0.950 501 N CB -0.605 37.821 38.487 -0.102 0.000 1.102 501 N HN 0.548 nan 8.380 nan 0.000 0.593 502 Q N -0.853 118.854 119.800 -0.154 0.000 2.224 502 Q HA 0.051 4.387 4.340 -0.006 0.000 0.203 502 Q C 1.244 177.131 176.000 -0.189 0.000 0.970 502 Q CA 1.401 57.121 55.803 -0.137 0.000 0.865 502 Q CB 0.155 28.840 28.738 -0.088 0.000 0.922 502 Q HN 0.506 nan 8.270 nan 0.000 0.445 503 G N -1.729 106.912 108.800 -0.266 0.000 3.021 503 G HA2 0.516 4.472 3.960 -0.006 0.000 0.290 503 G HA3 0.516 4.472 3.960 -0.006 0.000 0.290 503 G C -1.809 172.762 174.900 -0.549 0.000 1.291 503 G CA -0.660 44.254 45.100 -0.309 0.000 0.834 503 G HN 0.049 nan 8.290 nan 0.000 0.564 504 Y N -0.944 119.380 120.300 0.041 0.000 2.442 504 Y HA 0.431 4.977 4.550 -0.007 0.000 0.344 504 Y C 0.446 176.385 175.900 0.066 0.000 0.976 504 Y CA -0.986 57.155 58.100 0.068 0.000 1.040 504 Y CB 1.583 40.122 38.460 0.131 0.000 1.228 504 Y HN 0.566 nan 8.280 nan 0.000 0.451 505 c N 2.766 121.461 118.600 0.159 0.000 2.634 505 c HA 0.061 4.627 4.570 -0.006 0.000 0.417 505 c C -0.214 173.909 174.090 0.056 0.000 1.334 505 c CA 0.044 56.407 56.329 0.058 0.000 1.829 505 c CB -1.432 41.077 42.510 -0.002 0.000 2.665 505 c HN 0.710 nan 8.230 nan 0.000 0.614 506 Y N 2.482 122.708 120.300 -0.123 0.000 2.331 506 Y HA 0.303 4.849 4.550 -0.006 0.000 0.326 506 Y C 0.416 176.210 175.900 -0.176 0.000 1.020 506 Y CA -0.973 57.028 58.100 -0.166 0.000 1.136 506 Y CB 0.233 38.668 38.460 -0.042 0.000 1.157 506 Y HN 0.940 nan 8.280 nan 0.000 0.444 507 N N 4.253 122.607 118.700 -0.576 0.000 2.702 507 N HA -0.238 4.499 4.740 -0.006 0.000 0.255 507 N C 0.809 175.947 175.510 -0.619 0.000 0.983 507 N CA 1.150 53.917 53.050 -0.472 0.000 0.768 507 N CB -0.859 37.289 38.487 -0.565 0.000 0.918 507 N HN 1.271 nan 8.380 nan 0.000 0.540 508 G N -1.386 107.046 108.800 -0.614 0.000 2.132 508 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.234 508 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.234 508 G C -0.107 174.448 174.900 -0.574 0.000 0.989 508 G CA 0.559 45.062 45.100 -0.995 0.000 0.676 508 G HN 0.499 nan 8.290 nan 0.000 0.522 509 K N -1.342 118.875 120.400 -0.305 0.000 2.444 509 K HA 0.654 4.970 4.320 -0.006 0.000 0.252 509 K C -0.859 175.707 176.600 -0.057 0.000 0.993 509 K CA -0.615 55.577 56.287 -0.159 0.000 0.847 509 K CB 2.373 34.808 32.500 -0.107 0.000 1.340 509 K HN 0.227 nan 8.250 nan 0.000 0.446 510 c N 3.472 122.047 118.600 -0.042 0.000 2.621 510 c HA 0.453 5.019 4.570 -0.006 0.000 0.272 510 c C -2.579 171.503 174.090 -0.014 0.000 1.119 510 c CA -2.151 54.167 56.329 -0.018 0.000 1.593 510 c CB -0.744 41.742 42.510 -0.040 0.000 1.749 510 c HN 0.468 nan 8.230 nan 0.000 0.420 511 P HA 0.475 nan 4.420 nan 0.000 0.276 511 P C -0.735 176.559 177.300 -0.011 0.000 1.235 511 P CA 0.356 63.456 63.100 -0.001 0.000 0.772 511 P CB 0.503 32.204 31.700 0.002 0.000 0.871 512 I N 2.601 123.161 120.570 -0.017 0.000 2.607 512 I HA 0.243 4.409 4.170 -0.006 0.000 0.290 512 I C 1.439 177.551 176.117 -0.008 0.000 1.129 512 I CA -0.648 60.641 61.300 -0.018 0.000 1.042 512 I CB 2.074 40.059 38.000 -0.026 0.000 1.242 512 I HN 0.279 nan 8.210 nan 0.000 0.421 513 M N 1.912 121.515 119.600 0.004 0.000 2.106 513 M HA -0.184 4.293 4.480 -0.006 0.000 0.259 513 M C 1.929 178.244 176.300 0.026 0.000 1.068 513 M CA 2.120 57.439 55.300 0.031 0.000 1.100 513 M CB -0.383 32.262 32.600 0.076 0.000 1.351 513 M HN 0.750 nan 8.290 nan 0.000 0.404 514 T N 0.428 114.992 114.554 0.017 0.000 2.708 514 T HA -0.128 4.218 4.350 -0.006 0.000 0.266 514 T C 1.329 176.030 174.700 0.002 0.000 1.037 514 T CA 1.775 63.884 62.100 0.015 0.000 1.146 514 T CB -0.608 68.267 68.868 0.011 0.000 0.865 514 T HN 0.519 nan 8.240 nan 0.000 0.435 515 N N 0.865 119.561 118.700 -0.008 0.000 2.223 515 N HA -0.127 4.610 4.740 -0.006 0.000 0.185 515 N C 2.069 177.567 175.510 -0.019 0.000 1.016 515 N CA 0.850 53.891 53.050 -0.014 0.000 0.863 515 N CB -0.132 38.343 38.487 -0.021 0.000 0.983 515 N HN 0.527 nan 8.380 nan 0.000 0.429 516 Q N 0.239 120.026 119.800 -0.021 0.000 2.119 516 Q HA -0.047 4.289 4.340 -0.006 0.000 0.201 516 Q C 2.128 178.101 176.000 -0.045 0.000 0.972 516 Q CA 0.966 56.746 55.803 -0.037 0.000 0.847 516 Q CB -0.123 28.587 28.738 -0.047 0.000 0.903 516 Q HN 0.463 nan 8.270 nan 0.000 0.433 517 c N 0.616 119.199 118.600 -0.028 0.000 2.413 517 c HA -0.149 4.417 4.570 -0.006 0.000 0.277 517 c C 2.507 176.582 174.090 -0.023 0.000 1.228 517 c CA 0.583 56.894 56.329 -0.030 0.000 1.731 517 c CB -0.857 41.649 42.510 -0.007 0.000 2.042 517 c HN 0.500 nan 8.230 nan 0.000 0.468 518 I N 1.330 121.892 120.570 -0.012 0.000 2.264 518 I HA -0.261 3.905 4.170 -0.006 0.000 0.248 518 I C 2.700 178.813 176.117 -0.006 0.000 1.111 518 I CA 1.612 62.909 61.300 -0.006 0.000 1.382 518 I CB -0.520 37.477 38.000 -0.005 0.000 1.060 518 I HN 0.337 nan 8.210 nan 0.000 0.418 519 A N 0.900 123.713 122.820 -0.013 0.000 1.858 519 A HA -0.174 4.142 4.320 -0.006 0.000 0.216 519 A C 2.265 179.849 177.584 -0.000 0.000 1.190 519 A CA 1.407 53.440 52.037 -0.006 0.000 0.617 519 A CB -0.951 18.042 19.000 -0.012 0.000 0.827 519 A HN 0.342 nan 8.150 nan 0.000 0.443 520 L N -1.348 119.857 121.223 -0.031 0.000 2.043 520 L HA -0.193 4.143 4.340 -0.006 0.000 0.212 520 L C 2.516 179.394 176.870 0.012 0.000 1.075 520 L CA 1.448 56.268 54.840 -0.034 0.000 0.752 520 L CB -0.201 41.777 42.059 -0.136 0.000 0.891 520 L HN 0.256 nan 8.230 nan 0.000 0.432 521 R N -0.878 119.623 120.500 0.001 0.000 2.446 521 R HA 0.337 4.673 4.340 -0.006 0.000 0.254 521 R C 0.419 176.728 176.300 0.015 0.000 0.918 521 R CA 0.638 56.744 56.100 0.010 0.000 1.069 521 R CB 0.702 31.001 30.300 -0.001 0.000 1.194 521 R HN 0.315 nan 8.270 nan 0.000 0.534 522 G N 2.199 111.008 108.800 0.015 0.000 2.699 522 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.686 522 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.686 522 G C -2.906 172.000 174.900 0.010 0.000 1.301 522 G CA -1.140 43.969 45.100 0.016 0.000 0.816 522 G HN -0.096 nan 8.290 nan 0.000 0.595 523 P HA 0.448 nan 4.420 nan 0.000 0.269 523 P C 1.018 178.323 177.300 0.008 0.000 1.215 523 P CA 1.748 64.853 63.100 0.007 0.000 0.780 523 P CB 0.900 32.603 31.700 0.006 0.000 0.898 524 G N -0.631 108.173 108.800 0.007 0.000 2.183 524 G HA2 -0.066 3.890 3.960 -0.006 0.000 0.168 524 G HA3 -0.066 3.890 3.960 -0.006 0.000 0.168 524 G C -0.370 174.536 174.900 0.009 0.000 1.008 524 G CA -0.120 44.985 45.100 0.008 0.000 0.677 524 G HN 0.633 nan 8.290 nan 0.000 0.498 525 V N 0.777 120.696 119.914 0.009 0.000 3.160 525 V HA 0.958 5.074 4.120 -0.006 0.000 0.310 525 V C -0.866 175.236 176.094 0.013 0.000 1.181 525 V CA 0.026 62.332 62.300 0.011 0.000 1.047 525 V CB 2.245 34.073 31.823 0.008 0.000 1.068 525 V HN 0.791 nan 8.190 nan 0.000 0.441 526 K N 1.453 121.865 120.400 0.020 0.000 2.579 526 K HA 0.515 4.832 4.320 -0.006 0.000 0.284 526 K C -1.372 175.256 176.600 0.048 0.000 0.990 526 K CA -0.623 55.681 56.287 0.028 0.000 0.880 526 K CB 1.767 34.282 32.500 0.025 0.000 1.488 526 K HN 0.554 nan 8.250 nan 0.000 0.425 527 V N 2.191 122.146 119.914 0.069 0.000 2.814 527 V HA 0.002 4.118 4.120 -0.006 0.000 0.307 527 V C -0.046 176.133 176.094 0.142 0.000 1.089 527 V CA 0.560 62.937 62.300 0.127 0.000 1.212 527 V CB 0.604 32.528 31.823 0.168 0.000 0.912 527 V HN 0.861 nan 8.190 nan 0.000 0.497 528 S N 6.796 122.599 115.700 0.171 0.000 2.589 528 S HA 0.295 4.761 4.470 -0.006 0.000 0.265 528 S C 0.262 175.006 174.600 0.240 0.000 1.342 528 S CA -0.495 57.796 58.200 0.151 0.000 1.005 528 S CB 0.311 63.553 63.200 0.071 0.000 0.909 528 S HN 0.985 nan 8.310 nan 0.000 0.555 529 R N 0.686 121.275 120.500 0.147 0.000 2.863 529 R HA 0.101 4.437 4.340 -0.006 0.000 0.273 529 R C -0.370 176.073 176.300 0.239 0.000 1.057 529 R CA -0.262 55.920 56.100 0.138 0.000 1.191 529 R CB 0.088 30.428 30.300 0.066 0.000 1.104 529 R HN 0.466 nan 8.270 nan 0.000 0.519 530 D N 0.768 121.269 120.400 0.168 0.000 2.117 530 D HA -0.116 4.520 4.640 -0.006 0.000 0.197 530 D C 1.843 178.272 176.300 0.215 0.000 0.987 530 D CA 1.940 56.055 54.000 0.191 0.000 0.829 530 D CB -0.335 40.492 40.800 0.045 0.000 0.961 530 D HN 0.634 nan 8.370 nan 0.000 0.460 531 S N 0.024 115.779 115.700 0.091 0.000 2.444 531 S HA -0.216 4.250 4.470 -0.006 0.000 0.244 531 S C 2.196 176.762 174.600 -0.057 0.000 1.025 531 S CA 0.745 58.955 58.200 0.017 0.000 0.995 531 S CB -0.670 62.522 63.200 -0.014 0.000 0.781 531 S HN 0.363 nan 8.310 nan 0.000 0.496 532 c N 0.409 118.958 118.600 -0.084 0.000 2.467 532 c HA 0.194 4.761 4.570 -0.006 0.000 0.279 532 c C 2.111 175.762 174.090 -0.732 0.000 1.347 532 c CA -0.159 55.899 56.329 -0.452 0.000 1.748 532 c CB -1.494 40.714 42.510 -0.504 0.000 1.977 532 c HN 0.589 nan 8.230 nan 0.000 0.501 533 F N 0.956 120.744 119.950 -0.271 0.000 2.407 533 F HA -0.095 4.428 4.527 -0.007 0.000 0.299 533 F C 2.434 178.175 175.800 -0.098 0.000 1.097 533 F CA 1.226 59.165 58.000 -0.101 0.000 1.422 533 F CB -1.144 37.897 39.000 0.069 0.000 1.067 533 F HN 0.099 nan 8.300 nan 0.000 0.539 534 T N 0.880 115.445 114.554 0.018 0.000 2.760 534 T HA -0.235 4.111 4.350 -0.006 0.000 0.269 534 T C 2.142 176.812 174.700 -0.050 0.000 1.047 534 T CA 1.237 63.329 62.100 -0.013 0.000 1.139 534 T CB -0.478 68.363 68.868 -0.044 0.000 0.855 534 T HN 0.255 nan 8.240 nan 0.000 0.471 535 L N 1.009 122.126 121.223 -0.176 0.000 2.127 535 L HA -0.108 4.228 4.340 -0.006 0.000 0.211 535 L C 2.341 179.234 176.870 0.038 0.000 1.089 535 L CA 0.869 55.636 54.840 -0.122 0.000 0.757 535 L CB -0.642 41.248 42.059 -0.282 0.000 0.899 535 L HN 0.224 nan 8.230 nan 0.000 0.434 536 N N 0.204 118.976 118.700 0.121 0.000 2.585 536 N HA -0.169 4.568 4.740 -0.006 0.000 0.188 536 N C 1.700 177.266 175.510 0.093 0.000 1.102 536 N CA 0.766 53.914 53.050 0.163 0.000 0.920 536 N CB -0.079 38.551 38.487 0.239 0.000 0.963 536 N HN 0.534 nan 8.380 nan 0.000 0.447 537 Q N -0.099 119.737 119.800 0.060 0.000 2.291 537 Q HA -0.031 4.305 4.340 -0.006 0.000 0.205 537 Q C 0.238 176.257 176.000 0.032 0.000 0.970 537 Q CA 0.919 56.745 55.803 0.039 0.000 0.876 537 Q CB 0.317 29.069 28.738 0.023 0.000 0.935 537 Q HN 0.329 nan 8.270 nan 0.000 0.455 538 R N -1.183 119.338 120.500 0.035 0.000 2.950 538 R HA 0.357 4.693 4.340 -0.006 0.000 0.253 538 R C 0.410 176.735 176.300 0.042 0.000 1.168 538 R CA -0.535 55.583 56.100 0.029 0.000 1.014 538 R CB 0.164 30.476 30.300 0.019 0.000 1.228 538 R HN -0.276 nan 8.270 nan 0.000 0.487 539 T N 0.998 115.573 114.554 0.035 0.000 3.085 539 T HA 0.175 4.521 4.350 -0.006 0.000 0.264 539 T C 0.011 174.733 174.700 0.037 0.000 1.019 539 T CA -0.123 62.000 62.100 0.038 0.000 0.910 539 T CB 0.107 68.993 68.868 0.031 0.000 1.059 539 T HN 0.075 nan 8.240 nan 0.000 0.542 540 R N 0.876 121.397 120.500 0.034 0.000 2.532 540 R HA 0.652 4.988 4.340 -0.006 0.000 0.272 540 R C 1.288 177.613 176.300 0.041 0.000 1.032 540 R CA 0.082 56.200 56.100 0.030 0.000 1.089 540 R CB -0.113 30.199 30.300 0.020 0.000 1.098 540 R HN 0.269 nan 8.270 nan 0.000 0.526 541 G N 0.628 109.452 108.800 0.040 0.000 2.583 541 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.292 541 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.292 541 G C 0.868 175.809 174.900 0.069 0.000 1.203 541 G CA 0.291 45.422 45.100 0.052 0.000 0.987 541 G HN 0.614 nan 8.290 nan 0.000 0.554 542 c N 2.958 121.626 118.600 0.112 0.000 2.468 542 c HA 0.418 4.984 4.570 -0.006 0.000 0.277 542 c C 2.274 176.435 174.090 0.118 0.000 1.400 542 c CA 0.329 56.724 56.329 0.109 0.000 1.770 542 c CB -1.417 41.215 42.510 0.205 0.000 1.905 542 c HN 1.266 nan 8.230 nan 0.000 0.519 543 G N 1.186 110.087 108.800 0.168 0.000 2.150 543 G HA2 0.345 4.301 3.960 -0.006 0.000 0.250 543 G HA3 0.345 4.301 3.960 -0.006 0.000 0.250 543 G C -0.758 174.200 174.900 0.096 0.000 1.179 543 G CA 0.531 45.727 45.100 0.161 0.000 0.934 543 G HN 0.483 nan 8.290 nan 0.000 0.453 544 L N 2.039 123.318 121.223 0.093 0.000 2.643 544 L HA 0.226 4.562 4.340 -0.006 0.000 0.256 544 L C -0.165 176.740 176.870 0.058 0.000 0.931 544 L CA -0.882 53.991 54.840 0.056 0.000 0.895 544 L CB 1.668 43.744 42.059 0.029 0.000 1.430 544 L HN 0.659 nan 8.230 nan 0.000 0.419 545 c N 1.378 120.006 118.600 0.047 0.000 2.403 545 c HA 0.389 4.955 4.570 -0.006 0.000 0.380 545 c C 0.718 174.824 174.090 0.027 0.000 1.490 545 c CA -0.036 56.316 56.329 0.040 0.000 2.457 545 c CB 0.761 43.295 42.510 0.040 0.000 2.341 545 c HN 0.762 nan 8.230 nan 0.000 0.626 546 R N 0.200 120.717 120.500 0.029 0.000 2.673 546 R HA 0.497 4.833 4.340 -0.006 0.000 0.281 546 R C -1.261 175.060 176.300 0.034 0.000 0.991 546 R CA -0.493 55.623 56.100 0.027 0.000 0.896 546 R CB 1.110 31.425 30.300 0.026 0.000 1.201 546 R HN 0.167 nan 8.270 nan 0.000 0.457 547 M N 2.592 122.213 119.600 0.036 0.000 2.120 547 M HA 0.240 4.716 4.480 -0.006 0.000 0.354 547 M C -0.376 175.957 176.300 0.055 0.000 1.287 547 M CA 0.285 55.613 55.300 0.046 0.000 1.103 547 M CB 0.897 33.520 32.600 0.039 0.000 1.623 547 M HN 0.450 nan 8.290 nan 0.000 0.471 548 E N 3.513 123.760 120.200 0.079 0.000 2.255 548 E HA 0.143 4.489 4.350 -0.006 0.000 0.256 548 E C -0.908 175.815 176.600 0.205 0.000 0.887 548 E CA -0.325 56.138 56.400 0.104 0.000 0.782 548 E CB 0.886 30.634 29.700 0.080 0.000 1.214 548 E HN 0.673 nan 8.360 nan 0.000 0.417 549 Y N 3.066 123.369 120.300 0.005 0.000 4.950 549 Y HA -0.323 4.223 4.550 -0.006 0.000 0.263 549 Y C 0.698 176.601 175.900 0.005 0.000 0.909 549 Y CA 1.930 60.032 58.100 0.004 0.000 1.862 549 Y CB -1.162 37.301 38.460 0.004 0.000 1.328 549 Y HN 0.832 nan 8.280 nan 0.000 0.547 550 G N 0.544 109.408 108.800 0.106 0.000 2.184 550 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.264 550 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.264 550 G C 0.188 175.187 174.900 0.165 0.000 0.975 550 G CA 0.256 45.404 45.100 0.080 0.000 0.642 550 G HN 0.413 nan 8.290 nan 0.000 0.536 551 R N 0.494 121.135 120.500 0.235 0.000 2.500 551 R HA 0.515 4.851 4.340 -0.006 0.000 0.275 551 R C 0.630 176.981 176.300 0.084 0.000 1.051 551 R CA -0.546 55.643 56.100 0.149 0.000 1.088 551 R CB 0.579 30.938 30.300 0.098 0.000 1.063 551 R HN 0.321 nan 8.270 nan 0.000 0.511 552 K N 1.895 122.330 120.400 0.057 0.000 2.249 552 K HA 0.409 4.725 4.320 -0.006 0.000 0.280 552 K C -0.099 176.521 176.600 0.034 0.000 1.033 552 K CA -0.106 56.207 56.287 0.043 0.000 0.946 552 K CB 0.805 33.328 32.500 0.038 0.000 1.005 552 K HN 0.410 nan 8.250 nan 0.000 0.469 553 I N 5.203 125.793 120.570 0.033 0.000 2.529 553 I HA 0.196 4.362 4.170 -0.006 0.000 0.284 553 I C -2.220 173.915 176.117 0.030 0.000 1.088 553 I CA -2.501 58.815 61.300 0.027 0.000 1.062 553 I CB 2.172 40.188 38.000 0.026 0.000 1.218 553 I HN 0.391 nan 8.210 nan 0.000 0.442 554 P HA -0.059 nan 4.420 nan 0.000 0.269 554 P C -0.505 176.818 177.300 0.037 0.000 1.205 554 P CA -0.154 62.967 63.100 0.035 0.000 0.780 554 P CB 0.375 32.090 31.700 0.026 0.000 0.858 555 c N 1.416 120.046 118.600 0.050 0.000 2.527 555 c HA 0.486 5.052 4.570 -0.006 0.000 0.396 555 c C 1.363 175.473 174.090 0.033 0.000 1.289 555 c CA -0.427 55.930 56.329 0.046 0.000 2.047 555 c CB -0.169 42.382 42.510 0.069 0.000 2.568 555 c HN 0.631 nan 8.230 nan 0.000 0.573 556 A N 2.851 125.684 122.820 0.022 0.000 2.492 556 A HA 0.441 4.757 4.320 -0.006 0.000 0.236 556 A C 1.475 179.070 177.584 0.018 0.000 1.078 556 A CA 0.475 52.520 52.037 0.014 0.000 0.773 556 A CB -0.054 18.950 19.000 0.005 0.000 1.023 556 A HN 1.381 nan 8.150 nan 0.000 0.504 557 A N 1.460 124.288 122.820 0.013 0.000 1.917 557 A HA -0.224 4.092 4.320 -0.006 0.000 0.219 557 A C 1.920 179.510 177.584 0.010 0.000 1.182 557 A CA 2.250 54.296 52.037 0.014 0.000 0.633 557 A CB -0.676 18.328 19.000 0.007 0.000 0.819 557 A HN 0.983 nan 8.150 nan 0.000 0.448 558 K N -1.213 119.187 120.400 0.000 0.000 2.362 558 K HA -0.072 4.244 4.320 -0.006 0.000 0.200 558 K C 0.198 176.790 176.600 -0.014 0.000 1.046 558 K CA 1.532 57.813 56.287 -0.011 0.000 0.952 558 K CB -0.049 32.441 32.500 -0.016 0.000 0.753 558 K HN 0.299 nan 8.250 nan 0.000 0.466 559 D N 0.918 121.318 120.400 -0.001 0.000 2.398 559 D HA -0.017 4.619 4.640 -0.006 0.000 0.210 559 D C 1.795 178.112 176.300 0.028 0.000 1.094 559 D CA 0.482 54.483 54.000 0.002 0.000 0.839 559 D CB 0.774 41.579 40.800 0.008 0.000 0.963 559 D HN 0.175 nan 8.370 nan 0.000 0.506 560 V N -0.375 119.568 119.914 0.048 0.000 2.527 560 V HA -0.204 3.912 4.120 -0.006 0.000 0.255 560 V C 1.657 177.859 176.094 0.180 0.000 1.081 560 V CA 1.262 63.638 62.300 0.126 0.000 1.092 560 V CB -0.620 31.285 31.823 0.137 0.000 0.673 560 V HN -0.028 nan 8.190 nan 0.000 0.470 561 K N -0.399 120.001 120.400 -0.000 0.000 2.525 561 K HA 0.183 4.499 4.320 -0.006 0.000 0.192 561 K C 1.186 177.784 176.600 -0.004 0.000 1.029 561 K CA 0.945 57.144 56.287 -0.146 0.000 1.029 561 K CB -0.238 32.085 32.500 -0.295 0.000 0.814 561 K HN 0.680 nan 8.250 nan 0.000 0.503 562 c N -0.495 118.133 118.600 0.047 0.000 3.491 562 c HA 0.257 4.823 4.570 -0.006 0.000 0.298 562 c C 1.564 175.683 174.090 0.049 0.000 1.424 562 c CA -0.799 55.545 56.329 0.026 0.000 1.772 562 c CB -0.231 42.272 42.510 -0.011 0.000 2.447 562 c HN 0.434 nan 8.230 nan 0.000 0.670 563 G N 0.755 109.618 108.800 0.105 0.000 2.873 563 G HA2 0.323 4.280 3.960 -0.006 0.000 0.170 563 G HA3 0.323 4.280 3.960 -0.006 0.000 0.170 563 G C 0.000 174.926 174.900 0.043 0.000 1.608 563 G CA -0.331 44.822 45.100 0.088 0.000 1.084 563 G HN 0.416 nan 8.290 nan 0.000 0.563 564 R N -0.673 119.818 120.500 -0.015 0.000 2.537 564 R HA 0.261 4.597 4.340 -0.006 0.000 0.280 564 R C -0.141 175.929 176.300 -0.383 0.000 1.058 564 R CA -0.445 55.513 56.100 -0.236 0.000 1.057 564 R CB 0.245 30.327 30.300 -0.363 0.000 0.973 564 R HN 0.250 nan 8.270 nan 0.000 0.438 565 L N 5.429 126.433 121.223 -0.366 0.000 2.410 565 L HA 0.293 4.629 4.340 -0.006 0.000 0.273 565 L C -1.238 175.189 176.870 -0.739 0.000 1.152 565 L CA 0.687 55.344 54.840 -0.304 0.000 0.855 565 L CB 0.079 42.029 42.059 -0.182 0.000 1.129 565 L HN 0.593 nan 8.230 nan 0.000 0.463 566 F N 4.311 124.017 119.950 -0.406 0.000 2.426 566 F HA 0.464 4.987 4.527 -0.006 0.000 0.348 566 F C 0.241 175.910 175.800 -0.219 0.000 1.124 566 F CA -0.379 57.352 58.000 -0.447 0.000 1.008 566 F CB 1.164 39.691 39.000 -0.788 0.000 1.139 566 F HN 0.405 nan 8.300 nan 0.000 0.452 567 c N 2.398 121.000 118.600 0.004 0.000 2.562 567 c HA 0.839 5.405 4.570 -0.006 0.000 0.332 567 c C -0.339 173.773 174.090 0.036 0.000 1.201 567 c CA -1.122 55.220 56.329 0.022 0.000 1.803 567 c CB 1.731 44.233 42.510 -0.013 0.000 2.328 567 c HN 0.883 nan 8.230 nan 0.000 0.500 568 K N 1.291 121.712 120.400 0.034 0.000 2.426 568 K HA 0.727 5.043 4.320 -0.006 0.000 0.251 568 K C -0.523 176.089 176.600 0.020 0.000 0.941 568 K CA -0.553 55.751 56.287 0.027 0.000 0.808 568 K CB 1.323 33.840 32.500 0.029 0.000 1.265 568 K HN 0.571 nan 8.250 nan 0.000 0.432 569 R N 0.724 121.234 120.500 0.016 0.000 2.917 569 R HA 0.442 4.778 4.340 -0.006 0.000 0.220 569 R C -0.331 175.976 176.300 0.012 0.000 1.485 569 R CA -1.047 55.061 56.100 0.013 0.000 1.037 569 R CB 0.733 31.040 30.300 0.012 0.000 1.929 569 R HN 0.880 nan 8.270 nan 0.000 0.526 570 R N 0.318 120.824 120.500 0.010 0.000 2.532 570 R HA 0.132 4.469 4.340 -0.006 0.000 0.272 570 R C 0.677 176.981 176.300 0.007 0.000 1.032 570 R CA 0.348 56.453 56.100 0.008 0.000 1.089 570 R CB 0.471 30.775 30.300 0.008 0.000 1.098 570 R HN 0.729 nan 8.270 nan 0.000 0.526 571 N N 0.714 119.418 118.700 0.006 0.000 2.124 571 N HA -0.271 4.465 4.740 -0.006 0.000 0.216 571 N C -0.749 174.763 175.510 0.004 0.000 0.473 571 N CA 2.302 55.355 53.050 0.004 0.000 4.165 571 N CB -1.492 36.997 38.487 0.004 0.000 0.769 571 N HN 0.619 nan 8.380 nan 0.000 0.240 572 S N 0.445 116.148 115.700 0.006 0.000 2.546 572 S HA 0.134 4.600 4.470 -0.006 0.000 0.290 572 S C 1.479 176.081 174.600 0.003 0.000 1.262 572 S CA 0.316 58.519 58.200 0.005 0.000 1.083 572 S CB 0.043 63.248 63.200 0.009 0.000 0.859 572 S HN 0.339 nan 8.310 nan 0.000 0.495 573 M N 4.030 123.629 119.600 -0.002 0.000 2.414 573 M HA 0.173 4.649 4.480 -0.006 0.000 0.251 573 M C -0.071 176.220 176.300 -0.015 0.000 1.116 573 M CA 0.064 55.360 55.300 -0.007 0.000 1.056 573 M CB -0.533 32.060 32.600 -0.011 0.000 1.388 573 M HN 0.503 nan 8.290 nan 0.000 0.487 574 I N 1.270 121.835 120.570 -0.010 0.000 2.996 574 I HA -0.188 3.978 4.170 -0.006 0.000 0.310 574 I C 0.389 176.504 176.117 -0.004 0.000 1.225 574 I CA 0.362 61.656 61.300 -0.009 0.000 1.442 574 I CB -0.632 37.369 38.000 0.003 0.000 1.334 574 I HN 0.203 nan 8.210 nan 0.000 0.550 575 c N 7.475 126.062 118.600 -0.022 0.000 2.383 575 c HA 0.196 4.762 4.570 -0.006 0.000 0.350 575 c C 0.730 174.903 174.090 0.138 0.000 1.173 575 c CA -0.855 55.477 56.329 0.006 0.000 1.645 575 c CB -1.990 40.403 42.510 -0.195 0.000 2.221 575 c HN 0.662 nan 8.230 nan 0.000 0.528 576 N N 1.768 120.543 118.700 0.124 0.000 2.509 576 N HA 0.603 5.339 4.740 -0.006 0.000 0.287 576 N C -0.241 175.285 175.510 0.026 0.000 1.121 576 N CA -0.116 52.986 53.050 0.086 0.000 0.977 576 N CB 1.823 40.329 38.487 0.031 0.000 1.167 576 N HN 0.839 nan 8.380 nan 0.000 0.476 577 c N -0.858 117.708 118.600 -0.056 0.000 3.285 577 c HA 0.726 5.292 4.570 -0.006 0.000 0.320 577 c C -0.499 173.510 174.090 -0.134 0.000 1.411 577 c CA -0.708 55.477 56.329 -0.240 0.000 1.429 577 c CB 1.149 43.429 42.510 -0.384 0.000 1.812 577 c HN 0.573 nan 8.230 nan 0.000 0.454 578 S N 0.746 116.342 115.700 -0.174 0.000 2.502 578 S HA 0.838 5.304 4.470 -0.006 0.000 0.304 578 S C -0.745 173.878 174.600 0.038 0.000 1.097 578 S CA -0.364 57.805 58.200 -0.052 0.000 1.045 578 S CB 0.896 63.981 63.200 -0.190 0.000 1.019 578 S HN 0.710 nan 8.310 nan 0.000 0.481 579 I N 1.034 121.717 120.570 0.189 0.000 3.042 579 I HA 0.616 4.782 4.170 -0.006 0.000 0.310 579 I C -0.417 175.800 176.117 0.166 0.000 1.117 579 I CA -0.664 60.729 61.300 0.155 0.000 1.003 579 I CB 2.483 40.520 38.000 0.062 0.000 1.228 579 I HN 0.468 nan 8.210 nan 0.000 0.443 580 S N 3.123 118.883 115.700 0.099 0.000 2.680 580 S HA 0.313 4.779 4.470 -0.006 0.000 0.262 580 S C -1.966 172.637 174.600 0.005 0.000 1.138 580 S CA -0.788 57.417 58.200 0.008 0.000 1.072 580 S CB 1.679 64.849 63.200 -0.050 0.000 1.097 580 S HN 0.437 nan 8.310 nan 0.000 0.468 581 P HA -0.218 nan 4.420 nan 0.000 0.216 581 P C 1.265 178.559 177.300 -0.011 0.000 1.150 581 P CA 1.141 64.239 63.100 -0.004 0.000 0.843 581 P CB 0.063 31.758 31.700 -0.009 0.000 0.787 582 R N 0.332 120.814 120.500 -0.030 0.000 2.113 582 R HA -0.092 4.244 4.340 -0.006 0.000 0.231 582 R C 0.912 177.200 176.300 -0.019 0.000 1.129 582 R CA 1.589 57.668 56.100 -0.036 0.000 0.915 582 R CB -1.337 28.919 30.300 -0.072 0.000 0.837 582 R HN 0.209 nan 8.270 nan 0.000 0.430 583 D N 0.350 120.742 120.400 -0.012 0.000 2.402 583 D HA 0.167 4.803 4.640 -0.006 0.000 0.252 583 D C -2.055 174.277 176.300 0.053 0.000 1.294 583 D CA -2.743 51.266 54.000 0.014 0.000 0.948 583 D CB 1.811 42.614 40.800 0.006 0.000 1.202 583 D HN -0.105 nan 8.370 nan 0.000 0.561 584 P HA -0.014 nan 4.420 nan 0.000 0.233 584 P C 0.616 177.948 177.300 0.052 0.000 1.167 584 P CA 0.294 63.422 63.100 0.046 0.000 0.770 584 P CB 0.459 32.178 31.700 0.032 0.000 0.837 585 N N -0.852 117.884 118.700 0.059 0.000 2.512 585 N HA -0.093 4.643 4.740 -0.006 0.000 0.183 585 N C 0.576 176.130 175.510 0.074 0.000 1.073 585 N CA 0.207 53.288 53.050 0.051 0.000 0.911 585 N CB -0.528 37.986 38.487 0.045 0.000 0.964 585 N HN 0.343 nan 8.380 nan 0.000 0.447 586 Y N 0.647 120.932 120.300 -0.026 0.000 2.336 586 Y HA 0.344 4.890 4.550 -0.007 0.000 0.331 586 Y C 1.517 177.388 175.900 -0.049 0.000 1.211 586 Y CA 0.559 58.641 58.100 -0.031 0.000 1.346 586 Y CB 0.658 39.103 38.460 -0.025 0.000 1.271 586 Y HN 0.234 nan 8.280 nan 0.000 0.538 587 G N 4.330 112.778 108.800 -0.586 0.000 2.212 587 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.266 587 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.266 587 G C -0.011 174.731 174.900 -0.264 0.000 0.978 587 G CA 0.286 45.113 45.100 -0.455 0.000 0.632 587 G HN 0.529 nan 8.290 nan 0.000 0.537 588 M N 1.086 120.587 119.600 -0.166 0.000 2.217 588 M HA 0.397 4.873 4.480 -0.006 0.000 0.354 588 M C 1.152 177.398 176.300 -0.090 0.000 1.225 588 M CA -0.744 54.492 55.300 -0.106 0.000 1.137 588 M CB 0.950 33.518 32.600 -0.053 0.000 1.576 588 M HN -0.042 nan 8.290 nan 0.000 0.461 589 V N 3.995 123.878 119.914 -0.052 0.000 2.644 589 V HA -0.125 3.991 4.120 -0.006 0.000 0.305 589 V C 0.962 177.030 176.094 -0.044 0.000 1.053 589 V CA 0.229 62.515 62.300 -0.024 0.000 1.186 589 V CB -0.471 31.371 31.823 0.031 0.000 0.895 589 V HN 0.694 nan 8.190 nan 0.000 0.490 590 E N 7.189 127.359 120.200 -0.051 0.000 2.373 590 E HA 0.183 4.529 4.350 -0.006 0.000 0.267 590 E C -2.262 174.272 176.600 -0.110 0.000 1.032 590 E CA -1.627 54.736 56.400 -0.061 0.000 0.889 590 E CB 0.203 29.878 29.700 -0.043 0.000 0.984 590 E HN 0.490 nan 8.360 nan 0.000 0.425 591 P HA -0.078 nan 4.420 nan 0.000 0.264 591 P C 0.638 177.626 177.300 -0.521 0.000 1.193 591 P CA 0.703 63.633 63.100 -0.282 0.000 0.763 591 P CB 0.511 32.043 31.700 -0.280 0.000 0.810 592 G N 1.612 110.177 108.800 -0.392 0.000 2.176 592 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.232 592 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.232 592 G C 0.246 175.102 174.900 -0.073 0.000 0.986 592 G CA -0.055 44.858 45.100 -0.310 0.000 0.643 592 G HN 0.618 nan 8.290 nan 0.000 0.522 593 T N 1.003 115.513 114.554 -0.074 0.000 2.918 593 T HA 0.393 4.739 4.350 -0.006 0.000 0.302 593 T C 0.601 175.319 174.700 0.030 0.000 1.045 593 T CA 0.257 62.350 62.100 -0.012 0.000 1.114 593 T CB 1.461 70.311 68.868 -0.030 0.000 0.965 593 T HN 0.429 nan 8.240 nan 0.000 0.540 594 K N 1.201 121.648 120.400 0.078 0.000 2.412 594 K HA 0.128 4.444 4.320 -0.006 0.000 0.281 594 K C 0.480 177.094 176.600 0.025 0.000 1.027 594 K CA -0.440 55.923 56.287 0.128 0.000 0.989 594 K CB 0.025 32.601 32.500 0.126 0.000 0.935 594 K HN 0.867 nan 8.250 nan 0.000 0.475 595 c N 1.616 120.221 118.600 0.009 0.000 3.115 595 c HA 0.636 5.202 4.570 -0.006 0.000 0.277 595 c C 0.471 174.531 174.090 -0.050 0.000 1.460 595 c CA -0.246 56.048 56.329 -0.058 0.000 1.789 595 c CB -0.910 41.554 42.510 -0.078 0.000 2.674 595 c HN 0.842 nan 8.230 nan 0.000 0.582 596 G N 1.076 109.874 108.800 -0.003 0.000 2.339 596 G HA2 0.391 4.347 3.960 -0.006 0.000 0.302 596 G HA3 0.391 4.347 3.960 -0.006 0.000 0.302 596 G C -1.919 173.013 174.900 0.053 0.000 1.425 596 G CA -0.261 44.839 45.100 0.000 0.000 0.899 596 G HN 0.472 nan 8.290 nan 0.000 0.619 597 D N -0.738 119.690 120.400 0.047 0.000 2.417 597 D HA 0.464 5.100 4.640 -0.006 0.000 0.250 597 D C 1.312 177.648 176.300 0.059 0.000 1.166 597 D CA 1.276 55.330 54.000 0.089 0.000 0.881 597 D CB 0.920 41.756 40.800 0.060 0.000 1.164 597 D HN 2.023 nan 8.370 nan 0.000 0.467 598 G N 2.709 111.566 108.800 0.095 0.000 2.249 598 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.273 598 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.273 598 G C -0.041 174.749 174.900 -0.183 0.000 1.036 598 G CA 0.491 45.525 45.100 -0.111 0.000 0.824 598 G HN 0.591 nan 8.290 nan 0.000 0.504 599 M N -0.566 118.967 119.600 -0.112 0.000 2.393 599 M HA 0.619 5.095 4.480 -0.006 0.000 0.299 599 M C 0.053 176.303 176.300 -0.083 0.000 1.103 599 M CA -1.016 54.213 55.300 -0.119 0.000 0.910 599 M CB 2.922 35.480 32.600 -0.071 0.000 1.659 599 M HN 0.463 nan 8.290 nan 0.000 0.445 600 V N -1.207 118.626 119.914 -0.135 0.000 3.102 600 V HA 0.634 4.750 4.120 -0.006 0.000 0.312 600 V C -0.482 175.548 176.094 -0.107 0.000 1.135 600 V CA -1.034 61.215 62.300 -0.084 0.000 1.022 600 V CB 1.694 33.468 31.823 -0.082 0.000 1.056 600 V HN 0.996 nan 8.190 nan 0.000 0.436 601 c N 2.382 120.929 118.600 -0.088 0.000 2.627 601 c HA 0.683 5.249 4.570 -0.006 0.000 0.404 601 c C 0.768 174.780 174.090 -0.130 0.000 1.340 601 c CA 0.327 56.597 56.329 -0.099 0.000 1.758 601 c CB -0.810 41.651 42.510 -0.082 0.000 2.501 601 c HN 1.043 nan 8.230 nan 0.000 0.588 602 S N 2.449 118.084 115.700 -0.109 0.000 2.547 602 S HA 0.424 4.890 4.470 -0.006 0.000 0.281 602 S C -0.199 174.368 174.600 -0.055 0.000 1.118 602 S CA -0.587 57.559 58.200 -0.091 0.000 0.947 602 S CB 0.309 63.447 63.200 -0.103 0.000 1.053 602 S HN 0.900 nan 8.310 nan 0.000 0.482 603 N N 3.410 122.091 118.700 -0.031 0.000 2.698 603 N HA -0.176 4.560 4.740 -0.006 0.000 0.258 603 N C -0.265 175.236 175.510 -0.016 0.000 0.978 603 N CA 0.730 53.772 53.050 -0.014 0.000 0.777 603 N CB -0.853 37.631 38.487 -0.005 0.000 0.907 603 N HN 0.624 nan 8.380 nan 0.000 0.543 604 R N -2.278 118.208 120.500 -0.023 0.000 3.516 604 R HA -0.241 4.095 4.340 -0.006 0.000 0.271 604 R C -0.763 175.528 176.300 -0.014 0.000 1.098 604 R CA 1.157 57.248 56.100 -0.014 0.000 0.732 604 R CB -2.150 28.151 30.300 0.000 0.000 1.152 604 R HN 0.720 nan 8.270 nan 0.000 0.455 605 Q N -0.827 118.955 119.800 -0.030 0.000 2.375 605 Q HA 0.348 4.684 4.340 -0.006 0.000 0.271 605 Q C -0.412 175.558 176.000 -0.050 0.000 1.074 605 Q CA -0.724 55.059 55.803 -0.033 0.000 0.808 605 Q CB 2.822 31.540 28.738 -0.033 0.000 1.327 605 Q HN 0.254 nan 8.270 nan 0.000 0.441 606 c N 3.148 121.720 118.600 -0.046 0.000 2.540 606 c HA 0.475 5.041 4.570 -0.006 0.000 0.377 606 c C 0.238 174.283 174.090 -0.074 0.000 1.274 606 c CA -0.171 56.121 56.329 -0.062 0.000 1.718 606 c CB -1.375 41.102 42.510 -0.055 0.000 2.391 606 c HN 0.573 nan 8.230 nan 0.000 0.565 607 V N 4.632 124.484 119.914 -0.102 0.000 3.040 607 V HA 0.566 4.682 4.120 -0.006 0.000 0.312 607 V C -0.254 175.751 176.094 -0.150 0.000 1.115 607 V CA -0.692 61.538 62.300 -0.118 0.000 0.998 607 V CB 1.687 33.430 31.823 -0.132 0.000 1.042 607 V HN 0.743 nan 8.190 nan 0.000 0.433 608 D N 1.776 122.095 120.400 -0.135 0.000 2.458 608 D HA 0.063 4.699 4.640 -0.006 0.000 0.243 608 D C 1.356 177.524 176.300 -0.220 0.000 1.146 608 D CA 0.693 54.604 54.000 -0.148 0.000 0.877 608 D CB 1.908 42.644 40.800 -0.108 0.000 1.176 608 D HN 0.770 nan 8.370 nan 0.000 0.461 609 V N 3.016 122.766 119.914 -0.273 0.000 2.490 609 V HA -0.208 3.908 4.120 -0.006 0.000 0.250 609 V C 2.047 177.973 176.094 -0.281 0.000 1.061 609 V CA 1.288 63.359 62.300 -0.381 0.000 1.064 609 V CB -0.743 30.832 31.823 -0.414 0.000 0.670 609 V HN 0.472 nan 8.190 nan 0.000 0.461 610 K N 1.274 121.570 120.400 -0.174 0.000 2.362 610 K HA -0.061 4.255 4.320 -0.006 0.000 0.200 610 K C 2.196 178.735 176.600 -0.100 0.000 1.046 610 K CA 1.591 57.817 56.287 -0.102 0.000 0.952 610 K CB -0.317 32.141 32.500 -0.069 0.000 0.753 610 K HN 0.802 nan 8.250 nan 0.000 0.466 611 T N -2.389 112.082 114.554 -0.138 0.000 3.044 611 T HA 0.168 4.514 4.350 -0.006 0.000 0.255 611 T C 2.032 176.636 174.700 -0.160 0.000 1.073 611 T CA 0.448 62.476 62.100 -0.120 0.000 1.125 611 T CB 0.200 69.007 68.868 -0.103 0.000 0.908 611 T HN 0.088 nan 8.240 nan 0.000 0.480 612 A N 0.328 122.961 122.820 -0.312 0.000 1.930 612 A HA 0.442 4.758 4.320 -0.006 0.000 0.215 612 A C 0.424 177.833 177.584 -0.292 0.000 1.176 612 A CA 0.376 52.132 52.037 -0.469 0.000 0.632 612 A CB -0.218 18.174 19.000 -1.013 0.000 0.819 612 A HN 0.604 nan 8.150 nan 0.000 0.445 613 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 613 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 613 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 613 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 613 Y HN 0.000 nan 8.280 nan 0.000 0.758