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 3kyh_1_B DATA FIRST_RESID 245 DATA SEQUENCE PIWAQKWKPT IKALQSIXXX XXXIDPSFLN IIPDDDLTKS VQDWVYATIY DATA SEQUENCE SIAPELRSFI ELEMKFGVII DAKGPDRVNP PVSSQCVFTE LDAHLTPNID DATA SEQUENCE ASLFKELSKY IRGISEVTEN TGKFSIIESQ TRDSVYRVGX XXXXPRFLRM DATA SEQUENCE STDIKTGRVG QFIEKRHVAQ LLLYSPKDSY DVKISLNLEL PVPDNDPPEK DATA SEQUENCE YKSQSPISER TKDRVSYIHN DSCTRIDITK VENHXXXXXX XXSETTHEVE DATA SEQUENCE LEINTPALLN AFDNITNDSK EYASLIRTFL NNGTIIRRKL SSLSY 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 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P C 0.000 177.273 177.300 -0.045 0.000 1.155 245 P CA 0.000 63.046 63.100 -0.089 0.000 0.800 245 P CB 0.000 31.567 31.700 -0.221 0.000 0.726 246 I N -2.083 118.429 120.570 -0.095 0.000 2.113 246 I HA -0.221 3.949 4.170 0.000 0.000 0.242 246 I C 2.392 178.589 176.117 0.133 0.000 1.057 246 I CA 1.568 62.855 61.300 -0.022 0.000 1.314 246 I CB -1.765 36.191 38.000 -0.073 0.000 1.022 246 I HN 0.313 nan 8.210 nan 0.000 0.408 247 W N 1.387 122.708 121.300 0.035 0.000 2.301 247 W HA -0.228 4.432 4.660 0.000 0.000 0.325 247 W C 3.025 179.573 176.519 0.047 0.000 1.250 247 W CA 2.041 59.414 57.345 0.047 0.000 1.261 247 W CB -1.770 27.712 29.460 0.038 0.000 1.157 247 W HN 0.372 nan 8.180 nan 0.000 0.473 248 A N 0.250 123.235 122.820 0.274 0.000 1.927 248 A HA -0.218 4.102 4.320 0.000 0.000 0.220 248 A C 1.390 179.050 177.584 0.127 0.000 1.185 248 A CA 1.374 53.509 52.037 0.163 0.000 0.639 248 A CB -1.012 18.055 19.000 0.112 0.000 0.820 248 A HN 0.255 nan 8.150 nan 0.000 0.451 249 Q N 0.663 120.531 119.800 0.113 0.000 2.349 249 Q HA 0.131 4.471 4.340 0.000 0.000 0.287 249 Q C -0.449 175.623 176.000 0.119 0.000 1.044 249 Q CA 0.468 56.325 55.803 0.089 0.000 0.918 249 Q CB 0.332 29.104 28.738 0.057 0.000 1.242 249 Q HN 0.483 nan 8.270 nan 0.000 0.405 250 K N 1.744 122.206 120.400 0.103 0.000 2.298 250 K HA 0.057 4.377 4.320 0.000 0.000 0.280 250 K C 0.037 176.741 176.600 0.174 0.000 1.032 250 K CA -0.395 55.974 56.287 0.136 0.000 0.958 250 K CB 0.740 33.301 32.500 0.103 0.000 0.978 250 K HN 0.538 nan 8.250 nan 0.000 0.472 251 W N 5.172 126.492 121.300 0.034 0.000 2.771 251 W HA -0.027 4.633 4.660 0.000 0.000 0.407 251 W C -0.247 176.286 176.519 0.023 0.000 1.221 251 W CA 0.020 57.383 57.345 0.031 0.000 1.539 251 W CB 0.021 29.497 29.460 0.027 0.000 1.647 251 W HN 0.650 nan 8.180 nan 0.000 0.469 252 K N 4.715 125.081 120.400 -0.057 0.000 2.217 252 K HA -0.037 4.283 4.320 0.000 0.000 0.202 252 K C -0.546 175.942 176.600 -0.186 0.000 1.051 252 K CA 0.882 57.121 56.287 -0.080 0.000 0.952 252 K CB -1.038 31.410 32.500 -0.087 0.000 0.736 252 K HN 0.228 nan 8.250 nan 0.000 0.453 253 P HA -0.085 nan 4.420 nan 0.000 0.247 253 P C -0.732 176.586 177.300 0.030 0.000 1.215 253 P CA 0.867 63.690 63.100 -0.462 0.000 0.752 253 P CB -0.605 30.474 31.700 -1.036 0.000 0.927 254 T N 1.013 115.683 114.554 0.192 0.000 4.750 254 T HA 0.078 4.428 4.350 0.000 0.000 0.216 254 T C 1.361 176.133 174.700 0.119 0.000 0.791 254 T CA 0.440 62.690 62.100 0.249 0.000 1.057 254 T CB -1.264 67.740 68.868 0.227 0.000 1.433 254 T HN 0.365 nan 8.240 nan 0.000 1.019 255 I N -2.080 118.550 120.570 0.099 0.000 5.157 255 I HA 0.222 4.392 4.170 0.000 0.000 0.350 255 I C 1.730 177.880 176.117 0.055 0.000 1.233 255 I CA -0.571 60.762 61.300 0.055 0.000 1.476 255 I CB 0.114 38.126 38.000 0.019 0.000 1.619 255 I HN 0.151 nan 8.210 nan 0.000 0.557 256 K N 2.720 123.167 120.400 0.078 0.000 2.305 256 K HA 0.367 4.687 4.320 0.000 0.000 0.199 256 K C 1.208 177.846 176.600 0.065 0.000 1.047 256 K CA 1.076 57.404 56.287 0.068 0.000 0.976 256 K CB 0.250 32.797 32.500 0.077 0.000 0.765 256 K HN 0.280 nan 8.250 nan 0.000 0.474 257 A N 1.356 124.222 122.820 0.076 0.000 2.793 257 A HA 0.287 4.607 4.320 0.000 0.000 0.301 257 A C 0.938 178.551 177.584 0.048 0.000 1.172 257 A CA -0.550 51.520 52.037 0.055 0.000 0.973 257 A CB 0.031 19.062 19.000 0.053 0.000 1.164 257 A HN 0.322 nan 8.150 nan 0.000 0.542 258 L N -0.572 120.679 121.223 0.047 0.000 2.477 258 L HA 0.051 4.391 4.340 0.000 0.000 0.220 258 L C 2.185 179.073 176.870 0.030 0.000 1.106 258 L CA 1.323 56.188 54.840 0.042 0.000 0.851 258 L CB -0.093 41.992 42.059 0.044 0.000 0.994 258 L HN 0.531 nan 8.230 nan 0.000 0.462 259 Q N -0.011 119.805 119.800 0.026 0.000 2.297 259 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 259 Q C 0.695 176.706 176.000 0.019 0.000 0.962 259 Q CA 0.887 56.702 55.803 0.020 0.000 0.879 259 Q CB -0.761 27.988 28.738 0.017 0.000 0.947 259 Q HN 0.618 nan 8.270 nan 0.000 0.462 260 S N 0.634 116.346 115.700 0.021 0.000 2.420 260 S HA 0.561 5.031 4.470 0.000 0.000 0.313 260 S C 0.155 174.766 174.600 0.018 0.000 1.079 260 S CA -0.905 57.305 58.200 0.017 0.000 1.104 260 S CB 0.436 63.645 63.200 0.015 0.000 0.969 260 S HN 0.199 nan 8.310 nan 0.000 0.471 269 D N 3.524 123.941 120.400 0.029 0.000 3.046 269 D HA -0.115 4.525 4.640 0.000 0.000 0.213 269 D C -1.147 175.176 176.300 0.038 0.000 1.074 269 D CA -0.269 53.750 54.000 0.031 0.000 0.785 269 D CB 0.517 41.339 40.800 0.038 0.000 1.160 269 D HN 0.250 nan 8.370 nan 0.000 0.524 270 P HA -0.215 nan 4.420 nan 0.000 0.221 270 P C 0.114 177.449 177.300 0.058 0.000 1.153 270 P CA 1.792 64.913 63.100 0.035 0.000 0.858 270 P CB 0.180 31.893 31.700 0.022 0.000 0.783 271 S N -3.054 112.689 115.700 0.072 0.000 2.655 271 S HA 0.331 4.801 4.470 0.000 0.000 0.266 271 S C -0.325 174.376 174.600 0.168 0.000 1.149 271 S CA -0.903 57.383 58.200 0.142 0.000 0.818 271 S CB -0.155 63.121 63.200 0.127 0.000 1.130 271 S HN 0.051 nan 8.310 nan 0.000 0.476 272 F N 1.008 120.960 119.950 0.004 0.000 2.869 272 F HA 0.704 5.231 4.527 0.000 0.000 0.298 272 F C 0.327 176.129 175.800 0.004 0.000 1.235 272 F CA -0.255 57.748 58.000 0.004 0.000 1.402 272 F CB -0.379 38.623 39.000 0.004 0.000 1.142 272 F HN 0.436 nan 8.300 nan 0.000 0.529 273 L N 0.074 121.119 121.223 -0.296 0.000 4.623 273 L HA 0.036 4.376 4.340 0.000 0.000 0.468 273 L C 1.226 178.012 176.870 -0.140 0.000 0.911 273 L CA 0.074 54.724 54.840 -0.317 0.000 1.860 273 L CB -0.229 41.580 42.059 -0.417 0.000 2.029 273 L HN 0.479 nan 8.230 nan 0.000 0.620 274 N N 1.238 119.895 118.700 -0.072 0.000 2.857 274 N HA -0.229 4.511 4.740 0.000 0.000 0.242 274 N C 0.469 175.960 175.510 -0.032 0.000 0.983 274 N CA 0.988 54.017 53.050 -0.035 0.000 0.934 274 N CB -0.761 37.708 38.487 -0.030 0.000 1.115 274 N HN 0.556 nan 8.380 nan 0.000 0.593 275 I N -0.975 119.567 120.570 -0.047 0.000 2.945 275 I HA 0.376 4.546 4.170 0.000 0.000 0.292 275 I C 0.373 176.483 176.117 -0.010 0.000 1.093 275 I CA -0.369 60.911 61.300 -0.032 0.000 1.336 275 I CB 0.631 38.605 38.000 -0.044 0.000 1.435 275 I HN -0.053 nan 8.210 nan 0.000 0.593 276 I N 3.648 124.216 120.570 -0.004 0.000 2.354 276 I HA 0.359 4.529 4.170 0.000 0.000 0.286 276 I C -2.180 173.942 176.117 0.008 0.000 1.007 276 I CA -1.861 59.443 61.300 0.007 0.000 1.167 276 I CB 1.218 39.223 38.000 0.008 0.000 1.320 276 I HN 0.499 nan 8.210 nan 0.000 0.458 277 P HA 0.162 nan 4.420 nan 0.000 0.276 277 P C -0.965 176.344 177.300 0.014 0.000 1.253 277 P CA -0.433 62.678 63.100 0.019 0.000 0.766 277 P CB 0.399 32.120 31.700 0.035 0.000 0.845 278 D N 2.989 123.392 120.400 0.006 0.000 2.426 278 D HA 0.003 4.643 4.640 0.000 0.000 0.261 278 D C -0.066 176.239 176.300 0.009 0.000 1.245 278 D CA 0.550 54.551 54.000 0.002 0.000 0.917 278 D CB -0.266 40.529 40.800 -0.007 0.000 1.123 278 D HN 0.366 nan 8.370 nan 0.000 0.508 279 D N 2.169 122.575 120.400 0.009 0.000 2.886 279 D HA -0.204 4.436 4.640 0.000 0.000 0.164 279 D C 0.846 177.154 176.300 0.012 0.000 1.042 279 D CA 0.381 54.387 54.000 0.010 0.000 0.674 279 D CB 0.597 41.400 40.800 0.005 0.000 1.075 279 D HN 0.283 nan 8.370 nan 0.000 0.472 280 D N -0.269 120.140 120.400 0.014 0.000 2.149 280 D HA -0.084 4.556 4.640 0.000 0.000 0.201 280 D C 1.737 178.048 176.300 0.019 0.000 0.972 280 D CA 0.443 54.454 54.000 0.018 0.000 0.835 280 D CB 0.003 40.815 40.800 0.019 0.000 0.966 280 D HN 0.311 nan 8.370 nan 0.000 0.476 281 L N 0.375 121.606 121.223 0.012 0.000 1.913 281 L HA -0.159 4.181 4.340 0.000 0.000 0.217 281 L C 2.364 179.243 176.870 0.015 0.000 1.086 281 L CA 1.843 56.688 54.840 0.009 0.000 0.772 281 L CB -1.279 40.777 42.059 -0.005 0.000 0.887 281 L HN 0.024 nan 8.230 nan 0.000 0.432 282 T N -0.142 114.415 114.554 0.005 0.000 2.578 282 T HA -0.445 3.905 4.350 0.000 0.000 0.252 282 T C 1.834 176.543 174.700 0.015 0.000 1.192 282 T CA 2.703 64.805 62.100 0.003 0.000 1.143 282 T CB -0.490 68.374 68.868 -0.007 0.000 0.848 282 T HN 0.428 nan 8.240 nan 0.000 0.450 283 K N 0.399 120.808 120.400 0.016 0.000 2.089 283 K HA -0.178 4.142 4.320 0.000 0.000 0.210 283 K C 2.358 178.992 176.600 0.056 0.000 1.048 283 K CA 2.150 58.451 56.287 0.023 0.000 0.926 283 K CB -0.259 32.255 32.500 0.023 0.000 0.714 283 K HN 0.401 nan 8.250 nan 0.000 0.448 284 S N 0.556 116.299 115.700 0.072 0.000 2.362 284 S HA -0.074 4.396 4.470 0.000 0.000 0.221 284 S C 2.113 176.826 174.600 0.188 0.000 1.032 284 S CA 1.107 59.375 58.200 0.113 0.000 0.973 284 S CB -0.385 62.863 63.200 0.079 0.000 0.849 284 S HN 0.178 nan 8.310 nan 0.000 0.465 285 V N 2.952 122.964 119.914 0.163 0.000 2.250 285 V HA -0.338 3.782 4.120 0.000 0.000 0.250 285 V C 2.615 178.903 176.094 0.323 0.000 1.060 285 V CA 2.075 64.535 62.300 0.267 0.000 1.030 285 V CB -1.257 30.665 31.823 0.165 0.000 0.643 285 V HN 0.499 nan 8.190 nan 0.000 0.445 286 Q N 0.052 119.948 119.800 0.160 0.000 2.012 286 Q HA -0.332 4.008 4.340 0.000 0.000 0.211 286 Q C 2.044 178.212 176.000 0.280 0.000 1.009 286 Q CA 2.331 58.179 55.803 0.076 0.000 0.866 286 Q CB -0.548 28.128 28.738 -0.103 0.000 0.945 286 Q HN 0.636 nan 8.270 nan 0.000 0.414 287 D N -0.572 119.984 120.400 0.260 0.000 2.265 287 D HA -0.155 4.485 4.640 0.000 0.000 0.208 287 D C 1.127 177.647 176.300 0.366 0.000 0.977 287 D CA 0.888 55.076 54.000 0.313 0.000 0.871 287 D CB -0.132 40.807 40.800 0.231 0.000 0.925 287 D HN 0.368 nan 8.370 nan 0.000 0.485 288 W N 0.701 122.124 121.300 0.205 0.000 2.573 288 W HA -0.092 4.568 4.660 -0.000 0.000 0.317 288 W C 2.029 178.684 176.519 0.228 0.000 1.128 288 W CA 0.668 58.115 57.345 0.171 0.000 1.407 288 W CB -0.803 28.733 29.460 0.125 0.000 1.201 288 W HN -0.224 nan 8.180 nan 0.000 0.474 289 V N 1.531 121.385 119.914 -0.100 0.000 2.310 289 V HA -0.449 3.671 4.120 0.000 0.000 0.263 289 V C 1.961 178.147 176.094 0.153 0.000 1.108 289 V CA 2.601 64.875 62.300 -0.043 0.000 1.104 289 V CB -2.041 29.981 31.823 0.331 0.000 0.736 289 V HN 0.516 nan 8.190 nan 0.000 0.456 290 Y N 1.107 121.543 120.300 0.227 0.000 2.232 290 Y HA -0.052 4.498 4.550 0.000 0.000 0.256 290 Y C 2.455 178.435 175.900 0.134 0.000 1.061 290 Y CA 1.475 59.692 58.100 0.195 0.000 1.059 290 Y CB -1.314 37.275 38.460 0.215 0.000 1.011 290 Y HN 0.120 nan 8.280 nan 0.000 0.472 291 A N -0.457 122.223 122.820 -0.233 0.000 2.096 291 A HA -0.365 3.955 4.320 0.000 0.000 0.225 291 A C 2.168 179.691 177.584 -0.101 0.000 1.192 291 A CA 2.805 54.698 52.037 -0.241 0.000 0.679 291 A CB -1.602 17.362 19.000 -0.061 0.000 0.821 291 A HN 0.674 nan 8.150 nan 0.000 0.484 292 T N -0.256 114.200 114.554 -0.164 0.000 2.671 292 T HA 0.009 4.359 4.350 0.000 0.000 0.250 292 T C 1.847 176.458 174.700 -0.147 0.000 1.068 292 T CA 1.019 62.990 62.100 -0.215 0.000 1.177 292 T CB -0.300 68.250 68.868 -0.529 0.000 0.876 292 T HN 0.366 nan 8.240 nan 0.000 0.405 293 I N 0.598 121.063 120.570 -0.174 0.000 2.103 293 I HA -0.324 3.846 4.170 0.000 0.000 0.241 293 I C 2.144 178.168 176.117 -0.156 0.000 1.036 293 I CA 2.130 63.301 61.300 -0.214 0.000 1.300 293 I CB -1.136 36.660 38.000 -0.341 0.000 1.010 293 I HN 0.316 nan 8.210 nan 0.000 0.406 294 Y N 2.143 122.344 120.300 -0.164 0.000 1.980 294 Y HA -0.465 4.085 4.550 -0.000 0.000 0.249 294 Y C 3.170 179.007 175.900 -0.105 0.000 1.215 294 Y CA 3.261 61.292 58.100 -0.115 0.000 1.075 294 Y CB -0.776 37.530 38.460 -0.255 0.000 0.894 294 Y HN 0.403 nan 8.280 nan 0.000 0.503 295 S N -0.065 115.631 115.700 -0.007 0.000 2.440 295 S HA -0.143 4.327 4.470 0.000 0.000 0.238 295 S C 0.835 175.386 174.600 -0.082 0.000 1.010 295 S CA 0.853 59.023 58.200 -0.049 0.000 0.972 295 S CB -1.150 62.050 63.200 0.000 0.000 0.774 295 S HN 0.332 nan 8.310 nan 0.000 0.501 296 I N 2.769 123.281 120.570 -0.097 0.000 2.533 296 I HA 0.242 4.412 4.170 0.000 0.000 0.284 296 I C 1.042 177.089 176.117 -0.117 0.000 1.109 296 I CA -0.369 60.877 61.300 -0.091 0.000 1.412 296 I CB 0.509 38.450 38.000 -0.098 0.000 1.396 296 I HN 0.329 nan 8.210 nan 0.000 0.543 297 A N 10.148 132.918 122.820 -0.083 0.000 2.555 297 A HA 0.105 4.425 4.320 0.000 0.000 0.233 297 A C -1.117 176.412 177.584 -0.091 0.000 1.060 297 A CA -0.764 51.222 52.037 -0.086 0.000 0.759 297 A CB -0.381 18.591 19.000 -0.047 0.000 0.995 297 A HN 0.646 nan 8.150 nan 0.000 0.506 298 P HA -0.215 nan 4.420 nan 0.000 0.219 298 P C 1.061 178.322 177.300 -0.064 0.000 1.146 298 P CA 1.618 64.664 63.100 -0.090 0.000 0.808 298 P CB 0.051 31.713 31.700 -0.063 0.000 0.779 299 E N 0.862 121.043 120.200 -0.031 0.000 2.006 299 E HA -0.154 4.196 4.350 0.000 0.000 0.192 299 E C 2.032 178.656 176.600 0.040 0.000 0.993 299 E CA 1.184 57.585 56.400 0.001 0.000 0.808 299 E CB -1.426 28.288 29.700 0.024 0.000 0.764 299 E HN 0.128 nan 8.360 nan 0.000 0.449 300 L N 1.228 122.524 121.223 0.121 0.000 2.083 300 L HA -0.033 4.307 4.340 0.000 0.000 0.209 300 L C 2.770 179.746 176.870 0.177 0.000 1.083 300 L CA 1.462 56.495 54.840 0.322 0.000 0.752 300 L CB -1.270 40.932 42.059 0.238 0.000 0.899 300 L HN 0.156 nan 8.230 nan 0.000 0.433 301 R N -0.765 119.740 120.500 0.008 0.000 2.507 301 R HA -0.281 4.059 4.340 0.000 0.000 0.266 301 R C 2.197 178.411 176.300 -0.143 0.000 1.225 301 R CA 1.312 57.351 56.100 -0.101 0.000 1.096 301 R CB -0.264 29.925 30.300 -0.185 0.000 0.837 301 R HN 0.406 nan 8.270 nan 0.000 0.520 302 S N -0.973 114.601 115.700 -0.210 0.000 2.492 302 S HA 0.064 4.534 4.470 0.000 0.000 0.218 302 S C 0.359 174.758 174.600 -0.335 0.000 1.016 302 S CA -0.352 57.654 58.200 -0.324 0.000 0.916 302 S CB 0.253 63.194 63.200 -0.432 0.000 0.791 302 S HN 0.318 nan 8.310 nan 0.000 0.513 303 F N 2.167 122.100 119.950 -0.028 0.000 2.913 303 F HA 0.481 5.008 4.527 0.000 0.000 0.306 303 F C 0.139 175.930 175.800 -0.016 0.000 1.205 303 F CA -0.500 57.492 58.000 -0.012 0.000 1.359 303 F CB -0.714 38.289 39.000 0.004 0.000 1.260 303 F HN 0.033 nan 8.300 nan 0.000 0.545 304 I N 1.333 121.955 120.570 0.087 0.000 2.385 304 I HA 0.215 4.385 4.170 0.000 0.000 0.294 304 I C -0.047 176.094 176.117 0.040 0.000 0.988 304 I CA -0.428 60.899 61.300 0.046 0.000 1.265 304 I CB 1.648 39.630 38.000 -0.029 0.000 1.388 304 I HN 0.275 nan 8.210 nan 0.000 0.480 305 E N 7.269 127.501 120.200 0.053 0.000 2.216 305 E HA 0.292 4.642 4.350 0.000 0.000 0.260 305 E C -1.684 174.957 176.600 0.070 0.000 0.880 305 E CA -0.776 55.655 56.400 0.051 0.000 0.765 305 E CB 1.751 31.488 29.700 0.062 0.000 1.174 305 E HN 0.440 nan 8.360 nan 0.000 0.417 306 L N 4.631 125.884 121.223 0.050 0.000 2.417 306 L HA 0.341 4.681 4.340 0.000 0.000 0.258 306 L C -0.535 176.416 176.870 0.135 0.000 1.088 306 L CA -0.293 54.616 54.840 0.114 0.000 0.975 306 L CB 0.669 42.766 42.059 0.064 0.000 1.341 306 L HN 0.534 nan 8.230 nan 0.000 0.431 307 E N 3.784 124.094 120.200 0.183 0.000 2.283 307 E HA 0.536 4.886 4.350 0.000 0.000 0.267 307 E C -1.060 175.687 176.600 0.244 0.000 1.045 307 E CA -0.360 56.143 56.400 0.172 0.000 0.884 307 E CB 1.354 31.118 29.700 0.106 0.000 1.106 307 E HN 0.501 nan 8.360 nan 0.000 0.408 308 M N 2.992 122.716 119.600 0.207 0.000 2.213 308 M HA 0.401 4.881 4.480 0.000 0.000 0.286 308 M C -1.597 174.630 176.300 -0.122 0.000 1.008 308 M CA -0.448 54.894 55.300 0.070 0.000 0.937 308 M CB 1.118 33.779 32.600 0.100 0.000 1.600 308 M HN 0.398 nan 8.290 nan 0.000 0.450 309 K N 3.589 123.818 120.400 -0.285 0.000 2.316 309 K HA 0.575 4.895 4.320 0.000 0.000 0.251 309 K C -1.703 174.555 176.600 -0.570 0.000 0.934 309 K CA -0.508 55.597 56.287 -0.304 0.000 0.802 309 K CB 2.075 34.516 32.500 -0.098 0.000 1.171 309 K HN 0.504 nan 8.250 nan 0.000 0.426 310 F N 1.092 121.002 119.950 -0.066 0.000 2.405 310 F HA 0.490 5.017 4.527 -0.000 0.000 0.355 310 F C 0.984 176.680 175.800 -0.173 0.000 1.121 310 F CA -0.121 57.784 58.000 -0.159 0.000 1.112 310 F CB 1.573 40.393 39.000 -0.300 0.000 1.126 310 F HN 0.644 nan 8.300 nan 0.000 0.481 311 G N 0.978 109.834 108.800 0.093 0.000 2.772 311 G HA2 0.551 4.511 3.960 0.000 0.000 0.284 311 G HA3 0.551 4.511 3.960 0.000 0.000 0.284 311 G C -1.620 173.450 174.900 0.285 0.000 1.217 311 G CA -0.426 44.771 45.100 0.162 0.000 0.831 311 G HN 0.790 nan 8.290 nan 0.000 0.523 312 V N -0.881 119.101 119.914 0.112 0.000 2.454 312 V HA 0.503 4.623 4.120 0.000 0.000 0.267 312 V C 0.062 176.102 176.094 -0.089 0.000 0.993 312 V CA -0.923 61.400 62.300 0.038 0.000 0.836 312 V CB 0.550 32.387 31.823 0.023 0.000 1.055 312 V HN 0.698 nan 8.190 nan 0.000 0.452 313 I N 4.978 125.481 120.570 -0.112 0.000 3.136 313 I HA -0.038 4.132 4.170 0.000 0.000 0.298 313 I C 0.001 175.963 176.117 -0.259 0.000 1.232 313 I CA 1.282 62.447 61.300 -0.225 0.000 1.379 313 I CB -0.220 37.580 38.000 -0.334 0.000 1.411 313 I HN 0.545 nan 8.210 nan 0.000 0.532 314 I N 6.124 126.549 120.570 -0.242 0.000 2.378 314 I HA 0.208 4.378 4.170 0.000 0.000 0.291 314 I C 0.420 176.581 176.117 0.074 0.000 0.992 314 I CA -0.517 60.717 61.300 -0.111 0.000 1.154 314 I CB 1.829 39.783 38.000 -0.077 0.000 1.315 314 I HN 0.502 nan 8.210 nan 0.000 0.448 315 D N 4.293 124.737 120.400 0.074 0.000 2.354 315 D HA 0.251 4.891 4.640 0.000 0.000 0.247 315 D C 0.654 177.027 176.300 0.122 0.000 1.138 315 D CA -0.138 53.938 54.000 0.127 0.000 0.958 315 D CB 1.985 42.839 40.800 0.089 0.000 1.144 315 D HN 0.615 nan 8.370 nan 0.000 0.458 316 A N 2.321 125.195 122.820 0.089 0.000 2.169 316 A HA -0.011 4.309 4.320 0.000 0.000 0.212 316 A C 1.584 179.184 177.584 0.027 0.000 1.153 316 A CA 0.602 52.664 52.037 0.042 0.000 0.756 316 A CB -0.034 18.977 19.000 0.018 0.000 0.813 316 A HN 0.544 nan 8.150 nan 0.000 0.471 317 K N -0.141 120.280 120.400 0.033 0.000 2.437 317 K HA 0.328 4.648 4.320 0.000 0.000 0.198 317 K C 0.247 176.858 176.600 0.017 0.000 1.024 317 K CA 0.438 56.737 56.287 0.020 0.000 1.148 317 K CB 0.162 32.673 32.500 0.017 0.000 0.860 317 K HN 0.463 nan 8.250 nan 0.000 0.515 318 G N 0.774 109.588 108.800 0.023 0.000 2.358 318 G HA2 0.005 3.965 3.960 0.000 0.000 0.301 318 G HA3 0.005 3.965 3.960 0.000 0.000 0.301 318 G C -2.663 172.252 174.900 0.024 0.000 1.539 318 G CA -0.953 44.158 45.100 0.018 0.000 0.893 318 G HN -0.247 nan 8.290 nan 0.000 0.636 319 P HA -0.012 nan 4.420 nan 0.000 0.215 319 P C 0.238 177.546 177.300 0.014 0.000 1.153 319 P CA 0.885 63.997 63.100 0.021 0.000 0.853 319 P CB 0.049 31.755 31.700 0.011 0.000 0.788 320 D N 0.146 120.547 120.400 0.000 0.000 2.361 320 D HA 0.068 4.708 4.640 0.000 0.000 0.239 320 D C 0.660 176.943 176.300 -0.029 0.000 1.200 320 D CA -0.249 53.743 54.000 -0.014 0.000 0.915 320 D CB 0.452 41.242 40.800 -0.017 0.000 1.170 320 D HN -0.107 nan 8.370 nan 0.000 0.444 321 R N 0.610 121.085 120.500 -0.042 0.000 2.619 321 R HA 0.023 4.363 4.340 0.000 0.000 0.268 321 R C 0.300 176.539 176.300 -0.103 0.000 0.990 321 R CA -0.189 55.869 56.100 -0.070 0.000 1.092 321 R CB 0.326 30.597 30.300 -0.049 0.000 0.935 321 R HN 0.199 nan 8.270 nan 0.000 0.415 322 V N 2.831 122.630 119.914 -0.191 0.000 3.843 322 V HA 0.005 4.125 4.120 0.000 0.000 0.289 322 V C 0.369 176.266 176.094 -0.328 0.000 1.065 322 V CA 0.577 62.714 62.300 -0.271 0.000 1.079 322 V CB 0.806 32.372 31.823 -0.430 0.000 1.192 322 V HN 1.057 nan 8.190 nan 0.000 0.464 323 N N 0.947 119.439 118.700 -0.347 0.000 3.054 323 N HA 0.140 4.880 4.740 0.000 0.000 0.182 323 N C -2.469 172.967 175.510 -0.123 0.000 1.267 323 N CA -0.542 52.356 53.050 -0.254 0.000 1.495 323 N CB 0.280 38.720 38.487 -0.077 0.000 1.612 323 N HN 0.602 nan 8.380 nan 0.000 0.625 324 P HA 0.338 nan 4.420 nan 0.000 0.274 324 P C -2.640 174.700 177.300 0.066 0.000 1.264 324 P CA -0.551 62.571 63.100 0.036 0.000 0.795 324 P CB -0.186 31.594 31.700 0.132 0.000 1.064 325 P HA 0.171 nan 4.420 nan 0.000 0.219 325 P C -0.522 176.832 177.300 0.091 0.000 1.832 325 P CA -0.030 63.111 63.100 0.069 0.000 1.014 325 P CB -0.056 31.669 31.700 0.042 0.000 1.939 326 V N -2.383 117.619 119.914 0.147 0.000 3.114 326 V HA 0.685 4.805 4.120 0.000 0.000 0.308 326 V C 0.085 176.260 176.094 0.135 0.000 1.168 326 V CA -0.552 61.830 62.300 0.137 0.000 1.015 326 V CB 2.244 34.157 31.823 0.150 0.000 1.050 326 V HN -0.099 nan 8.190 nan 0.000 0.433 327 S N 0.987 116.726 115.700 0.065 0.000 2.900 327 S HA 0.427 4.897 4.470 0.000 0.000 0.253 327 S C 0.193 174.780 174.600 -0.022 0.000 1.029 327 S CA 0.349 58.560 58.200 0.017 0.000 1.096 327 S CB -0.177 63.034 63.200 0.019 0.000 1.067 327 S HN 1.457 nan 8.310 nan 0.000 0.610 328 S N 0.825 116.513 115.700 -0.019 0.000 2.526 328 S HA 0.579 5.049 4.470 0.000 0.000 0.293 328 S C -0.521 174.045 174.600 -0.057 0.000 1.092 328 S CA -0.710 57.466 58.200 -0.040 0.000 0.980 328 S CB 1.481 64.672 63.200 -0.015 0.000 1.048 328 S HN 0.389 nan 8.310 nan 0.000 0.483 329 Q N 0.478 120.224 119.800 -0.089 0.000 2.431 329 Q HA 0.192 4.532 4.340 0.000 0.000 0.349 329 Q C -0.265 175.723 176.000 -0.019 0.000 1.119 329 Q CA 0.525 56.277 55.803 -0.086 0.000 1.065 329 Q CB -0.289 28.407 28.738 -0.069 0.000 1.149 329 Q HN 1.039 nan 8.270 nan 0.000 0.403 330 C N 0.162 119.474 119.300 0.020 0.000 3.302 330 C HA 0.474 4.934 4.460 0.000 0.000 0.347 330 C C -0.647 174.411 174.990 0.113 0.000 1.218 330 C CA -1.252 57.805 59.018 0.066 0.000 1.234 330 C CB 0.282 28.079 27.740 0.095 0.000 1.551 330 C HN 0.629 nan 8.230 nan 0.000 0.501 331 V N 2.475 122.433 119.914 0.073 0.000 2.425 331 V HA 0.135 4.255 4.120 0.000 0.000 0.276 331 V C 0.113 176.284 176.094 0.128 0.000 1.017 331 V CA 0.610 62.948 62.300 0.063 0.000 1.062 331 V CB -0.017 31.798 31.823 -0.013 0.000 0.997 331 V HN 0.726 nan 8.190 nan 0.000 0.476 332 F N 5.931 125.878 119.950 -0.005 0.000 2.464 332 F HA 0.242 4.769 4.527 -0.000 0.000 0.353 332 F C 1.282 177.061 175.800 -0.036 0.000 1.191 332 F CA -0.760 57.238 58.000 -0.004 0.000 1.147 332 F CB 0.526 39.537 39.000 0.018 0.000 1.294 332 F HN 0.589 nan 8.300 nan 0.000 0.583 333 T N 2.245 116.613 114.554 -0.310 0.000 3.182 333 T HA 0.219 4.569 4.350 0.000 0.000 0.274 333 T C -0.262 174.197 174.700 -0.403 0.000 0.997 333 T CA -0.338 61.595 62.100 -0.278 0.000 1.082 333 T CB -0.108 68.642 68.868 -0.197 0.000 1.005 333 T HN 0.737 nan 8.240 nan 0.000 0.688 334 E N 2.981 123.016 120.200 -0.274 0.000 2.307 334 E HA 0.344 4.694 4.350 0.000 0.000 0.280 334 E C -1.007 175.590 176.600 -0.004 0.000 0.900 334 E CA -0.908 55.387 56.400 -0.175 0.000 0.790 334 E CB 1.202 30.759 29.700 -0.239 0.000 1.261 334 E HN 0.653 nan 8.360 nan 0.000 0.405 335 L N 2.182 123.398 121.223 -0.011 0.000 2.701 335 L HA 0.629 4.969 4.340 0.000 0.000 0.237 335 L C -0.050 176.835 176.870 0.025 0.000 1.204 335 L CA -0.036 54.813 54.840 0.014 0.000 1.109 335 L CB 0.415 42.474 42.059 -0.001 0.000 1.409 335 L HN 0.390 nan 8.230 nan 0.000 0.428 336 D N 0.050 120.484 120.400 0.056 0.000 2.289 336 D HA 0.110 4.750 4.640 0.000 0.000 0.586 336 D C 0.554 176.925 176.300 0.118 0.000 0.915 336 D CA 0.172 54.206 54.000 0.057 0.000 1.135 336 D CB 0.733 41.556 40.800 0.038 0.000 1.488 336 D HN 0.474 nan 8.370 nan 0.000 0.398 337 A N 1.640 124.561 122.820 0.168 0.000 2.407 337 A HA 0.487 4.807 4.320 0.000 0.000 0.248 337 A C -0.001 177.727 177.584 0.239 0.000 1.082 337 A CA 0.372 52.549 52.037 0.234 0.000 0.785 337 A CB 0.158 19.367 19.000 0.349 0.000 1.020 337 A HN 0.340 nan 8.150 nan 0.000 0.489 338 H N 0.403 119.500 119.070 0.044 0.000 3.112 338 H HA 0.479 5.035 4.556 0.000 0.000 0.347 338 H C -2.429 172.906 175.328 0.013 0.000 1.188 338 H CA -0.959 55.108 56.048 0.032 0.000 1.240 338 H CB 0.570 30.348 29.762 0.027 0.000 1.920 338 H HN 0.750 nan 8.280 nan 0.000 0.535 339 L N 3.046 124.119 121.223 -0.251 0.000 2.343 339 L HA 0.495 4.835 4.340 0.000 0.000 0.278 339 L C -0.994 175.774 176.870 -0.171 0.000 0.996 339 L CA -0.336 54.355 54.840 -0.248 0.000 0.831 339 L CB 1.604 43.598 42.059 -0.108 0.000 1.232 339 L HN 0.741 nan 8.230 nan 0.000 0.413 340 T N 6.250 120.692 114.554 -0.187 0.000 2.801 340 T HA 0.398 4.748 4.350 0.000 0.000 0.306 340 T C -2.507 172.186 174.700 -0.012 0.000 1.020 340 T CA -1.027 61.040 62.100 -0.055 0.000 0.948 340 T CB 0.814 69.677 68.868 -0.008 0.000 0.962 340 T HN 0.456 nan 8.240 nan 0.000 0.465 341 P HA 0.301 nan 4.420 nan 0.000 0.271 341 P C -0.329 176.979 177.300 0.013 0.000 1.216 341 P CA -0.288 62.817 63.100 0.008 0.000 0.771 341 P CB 0.480 32.181 31.700 0.002 0.000 0.864 342 N N 2.640 121.352 118.700 0.020 0.000 4.193 342 N HA 0.046 4.786 4.740 0.000 0.000 0.161 342 N C -0.632 174.908 175.510 0.050 0.000 1.406 342 N CA -0.354 52.713 53.050 0.029 0.000 0.884 342 N CB -0.355 38.159 38.487 0.045 0.000 1.738 342 N HN 0.433 nan 8.380 nan 0.000 0.780 343 I N -1.220 119.334 120.570 -0.027 0.000 2.882 343 I HA 0.428 4.598 4.170 0.000 0.000 0.286 343 I C 0.437 176.595 176.117 0.069 0.000 1.139 343 I CA -0.264 61.011 61.300 -0.041 0.000 1.379 343 I CB 0.616 38.514 38.000 -0.170 0.000 1.410 343 I HN 0.298 nan 8.210 nan 0.000 0.594 344 D N 3.783 124.282 120.400 0.165 0.000 2.434 344 D HA 0.247 4.887 4.640 0.000 0.000 0.252 344 D C 1.141 177.420 176.300 -0.035 0.000 1.185 344 D CA 0.866 54.898 54.000 0.052 0.000 0.886 344 D CB 1.550 42.396 40.800 0.077 0.000 1.148 344 D HN 0.732 nan 8.370 nan 0.000 0.483 345 A N 2.944 125.602 122.820 -0.270 0.000 1.896 345 A HA -0.286 4.034 4.320 0.000 0.000 0.220 345 A C 2.259 179.801 177.584 -0.070 0.000 1.206 345 A CA 2.210 53.954 52.037 -0.489 0.000 0.647 345 A CB -0.739 17.817 19.000 -0.741 0.000 0.828 345 A HN 0.603 nan 8.150 nan 0.000 0.455 346 S N -0.014 115.660 115.700 -0.044 0.000 2.351 346 S HA -0.159 4.311 4.470 0.000 0.000 0.220 346 S C 1.852 176.473 174.600 0.035 0.000 1.035 346 S CA 1.590 59.795 58.200 0.009 0.000 1.031 346 S CB -0.744 62.455 63.200 -0.003 0.000 0.928 346 S HN 0.516 nan 8.310 nan 0.000 0.433 347 L N 0.471 121.715 121.223 0.035 0.000 1.976 347 L HA -0.234 4.106 4.340 0.000 0.000 0.223 347 L C 2.270 179.173 176.870 0.054 0.000 1.081 347 L CA 2.098 56.955 54.840 0.028 0.000 0.784 347 L CB -1.011 41.079 42.059 0.052 0.000 0.896 347 L HN 0.232 nan 8.230 nan 0.000 0.438 348 F N 0.785 120.710 119.950 -0.042 0.000 2.111 348 F HA -0.336 4.191 4.527 0.000 0.000 0.300 348 F C 2.546 178.356 175.800 0.017 0.000 1.088 348 F CA 1.999 59.996 58.000 -0.006 0.000 1.243 348 F CB -0.197 38.839 39.000 0.060 0.000 0.996 348 F HN -0.067 nan 8.300 nan 0.000 0.483 349 K N -0.183 120.294 120.400 0.128 0.000 2.009 349 K HA -0.199 4.121 4.320 0.000 0.000 0.210 349 K C 2.062 178.622 176.600 -0.067 0.000 1.049 349 K CA 1.696 57.998 56.287 0.026 0.000 0.929 349 K CB -0.321 32.234 32.500 0.092 0.000 0.714 349 K HN 0.224 nan 8.250 nan 0.000 0.440 350 E N 0.810 120.982 120.200 -0.048 0.000 2.153 350 E HA -0.176 4.174 4.350 0.000 0.000 0.194 350 E C 2.002 178.550 176.600 -0.086 0.000 0.988 350 E CA 0.748 57.113 56.400 -0.058 0.000 0.811 350 E CB -0.128 29.537 29.700 -0.058 0.000 0.746 350 E HN 0.141 nan 8.360 nan 0.000 0.466 351 L N 0.535 121.675 121.223 -0.139 0.000 2.027 351 L HA -0.072 4.268 4.340 0.000 0.000 0.206 351 L C 2.390 179.141 176.870 -0.198 0.000 1.074 351 L CA 1.762 56.502 54.840 -0.166 0.000 0.745 351 L CB -0.831 41.099 42.059 -0.215 0.000 0.898 351 L HN -0.059 nan 8.230 nan 0.000 0.433 352 S N -0.904 114.622 115.700 -0.291 0.000 2.399 352 S HA -0.157 4.313 4.470 0.000 0.000 0.231 352 S C 1.951 176.428 174.600 -0.206 0.000 1.022 352 S CA 1.165 59.192 58.200 -0.288 0.000 0.983 352 S CB -0.225 62.810 63.200 -0.275 0.000 0.803 352 S HN 0.492 nan 8.310 nan 0.000 0.480 353 K N -0.015 120.309 120.400 -0.128 0.000 2.057 353 K HA -0.102 4.218 4.320 0.000 0.000 0.206 353 K C 1.889 178.430 176.600 -0.099 0.000 1.050 353 K CA 1.199 57.437 56.287 -0.082 0.000 0.935 353 K CB -0.869 31.608 32.500 -0.039 0.000 0.715 353 K HN 0.533 nan 8.250 nan 0.000 0.439 354 Y N 2.265 122.452 120.300 -0.189 0.000 2.193 354 Y HA -0.234 4.316 4.550 0.000 0.000 0.285 354 Y C 2.003 177.740 175.900 -0.272 0.000 1.166 354 Y CA 1.217 59.198 58.100 -0.199 0.000 1.181 354 Y CB -0.077 38.266 38.460 -0.194 0.000 0.976 354 Y HN -0.099 nan 8.280 nan 0.000 0.520 355 I N 0.164 120.450 120.570 -0.473 0.000 2.277 355 I HA -0.181 3.989 4.170 0.000 0.000 0.243 355 I C 2.583 178.255 176.117 -0.741 0.000 1.094 355 I CA 1.245 62.082 61.300 -0.772 0.000 1.393 355 I CB -1.282 36.169 38.000 -0.914 0.000 1.078 355 I HN 0.210 nan 8.210 nan 0.000 0.417 356 R N 1.237 121.481 120.500 -0.427 0.000 2.152 356 R HA -0.136 4.204 4.340 0.000 0.000 0.232 356 R C 2.038 178.260 176.300 -0.130 0.000 1.117 356 R CA 1.537 57.603 56.100 -0.057 0.000 0.981 356 R CB -0.362 29.974 30.300 0.059 0.000 0.870 356 R HN 0.414 nan 8.270 nan 0.000 0.451 357 G N 0.841 109.510 108.800 -0.218 0.000 2.456 357 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 357 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 357 G C 1.381 176.137 174.900 -0.239 0.000 1.215 357 G CA 0.263 45.253 45.100 -0.184 0.000 0.805 357 G HN 0.246 nan 8.290 nan 0.000 0.537 358 I N 2.004 122.319 120.570 -0.425 0.000 2.315 358 I HA -0.156 4.014 4.170 0.000 0.000 0.251 358 I C 2.502 178.409 176.117 -0.350 0.000 1.125 358 I CA 1.678 62.713 61.300 -0.441 0.000 1.392 358 I CB 0.049 37.592 38.000 -0.762 0.000 1.065 358 I HN 0.255 nan 8.210 nan 0.000 0.424 359 S N -0.378 115.009 115.700 -0.522 0.000 2.768 359 S HA 0.080 4.550 4.470 0.000 0.000 0.246 359 S C 0.932 175.521 174.600 -0.017 0.000 1.006 359 S CA 0.317 58.217 58.200 -0.501 0.000 1.075 359 S CB -0.618 62.099 63.200 -0.806 0.000 0.786 359 S HN 0.748 nan 8.310 nan 0.000 0.468 360 E N -1.312 118.888 120.200 0.000 0.000 2.581 360 E HA 0.167 4.517 4.350 0.000 0.000 0.195 360 E C -0.014 176.607 176.600 0.035 0.000 0.936 360 E CA -0.289 56.136 56.400 0.042 0.000 1.387 360 E CB -0.186 29.526 29.700 0.021 0.000 1.424 360 E HN 0.222 nan 8.360 nan 0.000 0.742 361 V N 3.123 123.049 119.914 0.018 0.000 3.230 361 V HA -0.167 3.953 4.120 0.000 0.000 0.302 361 V C 2.049 178.166 176.094 0.038 0.000 1.158 361 V CA 1.869 64.180 62.300 0.019 0.000 1.279 361 V CB 1.333 33.160 31.823 0.007 0.000 0.983 361 V HN 0.638 nan 8.190 nan 0.000 0.506 362 T N 1.228 115.798 114.554 0.027 0.000 2.778 362 T HA -0.214 4.136 4.350 0.000 0.000 0.269 362 T C 1.552 176.272 174.700 0.032 0.000 1.050 362 T CA 1.694 63.810 62.100 0.027 0.000 1.137 362 T CB -0.248 68.632 68.868 0.019 0.000 0.860 362 T HN 0.730 nan 8.240 nan 0.000 0.468 363 E N 2.733 122.955 120.200 0.036 0.000 2.006 363 E HA -0.028 4.322 4.350 0.000 0.000 0.192 363 E C 0.222 176.852 176.600 0.049 0.000 0.993 363 E CA 0.822 57.244 56.400 0.038 0.000 0.808 363 E CB -0.391 29.332 29.700 0.038 0.000 0.764 363 E HN 0.604 nan 8.360 nan 0.000 0.449 364 N N 1.116 119.864 118.700 0.081 0.000 2.508 364 N HA 0.056 4.796 4.740 0.000 0.000 0.253 364 N C -0.093 175.490 175.510 0.121 0.000 1.145 364 N CA 0.239 53.357 53.050 0.114 0.000 0.973 364 N CB 0.848 39.479 38.487 0.241 0.000 1.305 364 N HN 0.161 nan 8.380 nan 0.000 0.506 365 T N -1.047 113.547 114.554 0.067 0.000 3.028 365 T HA 0.164 4.514 4.350 0.000 0.000 0.181 365 T C 1.546 176.279 174.700 0.056 0.000 0.687 365 T CA 0.036 62.171 62.100 0.058 0.000 2.364 365 T CB -0.808 68.078 68.868 0.030 0.000 2.516 365 T HN 0.325 nan 8.240 nan 0.000 0.365 366 G N 1.480 110.292 108.800 0.020 0.000 3.356 366 G HA2 0.129 4.090 3.960 0.000 0.000 0.239 366 G HA3 0.129 4.090 3.960 0.000 0.000 0.239 366 G C 0.881 175.757 174.900 -0.040 0.000 1.252 366 G CA -0.243 44.860 45.100 0.004 0.000 1.611 366 G HN 0.369 nan 8.290 nan 0.000 0.580 367 K N -0.324 120.036 120.400 -0.067 0.000 2.350 367 K HA 0.172 4.492 4.320 0.000 0.000 0.196 367 K C -0.146 176.288 176.600 -0.275 0.000 1.084 367 K CA 0.089 56.233 56.287 -0.238 0.000 0.967 367 K CB 0.664 32.961 32.500 -0.338 0.000 0.950 367 K HN 0.375 nan 8.250 nan 0.000 0.512 368 F N 2.074 122.086 119.950 0.103 0.000 2.426 368 F HA 0.185 4.712 4.527 0.000 0.000 0.348 368 F C 0.263 176.107 175.800 0.073 0.000 1.124 368 F CA -0.985 57.095 58.000 0.133 0.000 1.008 368 F CB 1.792 40.887 39.000 0.157 0.000 1.139 368 F HN -0.193 nan 8.300 nan 0.000 0.452 369 S N 4.784 120.654 115.700 0.283 0.000 2.552 369 S HA 0.772 5.242 4.470 0.000 0.000 0.314 369 S C -0.934 173.692 174.600 0.042 0.000 1.099 369 S CA -0.634 57.640 58.200 0.123 0.000 1.070 369 S CB 0.766 64.007 63.200 0.068 0.000 0.998 369 S HN 0.415 nan 8.310 nan 0.000 0.474 370 I N 3.544 124.072 120.570 -0.069 0.000 2.437 370 I HA 0.580 4.750 4.170 0.000 0.000 0.298 370 I C -0.271 175.722 176.117 -0.207 0.000 0.984 370 I CA -0.648 60.472 61.300 -0.299 0.000 1.214 370 I CB 1.589 39.352 38.000 -0.395 0.000 1.365 370 I HN 0.696 nan 8.210 nan 0.000 0.469 371 I N 4.146 124.571 120.570 -0.242 0.000 2.534 371 I HA 0.237 4.407 4.170 0.000 0.000 0.286 371 I C -0.582 175.470 176.117 -0.108 0.000 1.094 371 I CA -0.519 60.704 61.300 -0.128 0.000 1.055 371 I CB 1.961 39.917 38.000 -0.073 0.000 1.225 371 I HN 0.572 nan 8.210 nan 0.000 0.435 372 E N 4.776 124.932 120.200 -0.072 0.000 2.259 372 E HA 0.416 4.766 4.350 0.000 0.000 0.281 372 E C -0.658 175.933 176.600 -0.015 0.000 1.037 372 E CA -0.242 56.135 56.400 -0.038 0.000 0.854 372 E CB 0.936 30.621 29.700 -0.026 0.000 1.051 372 E HN 0.548 nan 8.360 nan 0.000 0.409 373 S N 3.432 119.131 115.700 -0.001 0.000 2.594 373 S HA 0.339 4.809 4.470 0.000 0.000 0.296 373 S C -0.778 173.831 174.600 0.015 0.000 1.124 373 S CA -1.026 57.179 58.200 0.009 0.000 1.011 373 S CB 1.457 64.664 63.200 0.012 0.000 1.016 373 S HN 0.523 nan 8.310 nan 0.000 0.485 374 Q N 2.796 122.606 119.800 0.016 0.000 2.509 374 Q HA 0.403 4.743 4.340 0.000 0.000 0.236 374 Q C 0.262 176.274 176.000 0.019 0.000 1.073 374 Q CA -0.545 55.269 55.803 0.018 0.000 0.867 374 Q CB 1.257 30.006 28.738 0.019 0.000 1.181 374 Q HN 0.880 nan 8.270 nan 0.000 0.526 375 T N -1.168 113.396 114.554 0.017 0.000 2.892 375 T HA 0.554 4.904 4.350 0.000 0.000 0.280 375 T C 0.024 174.735 174.700 0.017 0.000 1.004 375 T CA -0.977 61.134 62.100 0.017 0.000 0.950 375 T CB 1.571 70.449 68.868 0.015 0.000 1.309 375 T HN 0.484 nan 8.240 nan 0.000 0.592 376 R N 1.001 121.510 120.500 0.016 0.000 3.101 376 R HA 0.208 4.548 4.340 0.000 0.000 0.242 376 R C -1.848 174.456 176.300 0.007 0.000 1.831 376 R CA -0.411 55.700 56.100 0.019 0.000 1.321 376 R CB 0.265 30.585 30.300 0.034 0.000 1.512 376 R HN 0.686 nan 8.270 nan 0.000 0.568 377 D N 1.167 121.558 120.400 -0.014 0.000 2.343 377 D HA 0.160 4.800 4.640 0.000 0.000 0.255 377 D C -0.471 175.799 176.300 -0.050 0.000 1.187 377 D CA 0.611 54.592 54.000 -0.032 0.000 0.875 377 D CB 1.693 42.467 40.800 -0.043 0.000 1.136 377 D HN 0.101 nan 8.370 nan 0.000 0.469 378 S N 1.077 116.745 115.700 -0.054 0.000 2.454 378 S HA 0.496 4.966 4.470 0.000 0.000 0.306 378 S C -0.087 174.433 174.600 -0.133 0.000 1.100 378 S CA -0.777 57.352 58.200 -0.119 0.000 1.087 378 S CB 1.417 64.563 63.200 -0.089 0.000 1.019 378 S HN 0.148 nan 8.310 nan 0.000 0.480 379 V N 3.386 123.183 119.914 -0.194 0.000 2.973 379 V HA 0.587 4.707 4.120 0.000 0.000 0.314 379 V C -1.286 174.663 176.094 -0.240 0.000 1.066 379 V CA -0.361 61.882 62.300 -0.095 0.000 1.021 379 V CB 1.268 33.079 31.823 -0.019 0.000 1.076 379 V HN 0.862 nan 8.190 nan 0.000 0.462 380 Y N 1.346 121.611 120.300 -0.058 0.000 2.519 380 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 380 Y C 0.180 175.960 175.900 -0.199 0.000 1.089 380 Y CA -0.763 57.253 58.100 -0.140 0.000 1.025 380 Y CB 1.769 40.059 38.460 -0.284 0.000 1.318 380 Y HN 0.416 nan 8.280 nan 0.000 0.452 381 R N 0.784 121.240 120.500 -0.072 0.000 2.608 381 R HA 0.763 5.103 4.340 0.000 0.000 0.255 381 R C -0.497 175.693 176.300 -0.183 0.000 1.086 381 R CA -0.379 55.566 56.100 -0.257 0.000 1.125 381 R CB 1.777 31.926 30.300 -0.253 0.000 1.193 381 R HN 0.622 nan 8.270 nan 0.000 0.553 382 V N -1.218 118.566 119.914 -0.217 0.000 5.259 382 V HA 0.534 4.654 4.120 0.000 0.000 0.136 382 V C 0.492 176.528 176.094 -0.097 0.000 0.888 382 V CA 0.287 62.517 62.300 -0.118 0.000 1.412 382 V CB 0.804 32.571 31.823 -0.094 0.000 2.358 382 V HN 0.902 nan 8.190 nan 0.000 0.398 390 R N 1.753 122.118 120.500 -0.225 0.000 2.514 390 R HA 0.750 5.090 4.340 0.000 0.000 0.301 390 R C -0.973 175.092 176.300 -0.392 0.000 0.962 390 R CA -0.569 55.448 56.100 -0.139 0.000 0.882 390 R CB 1.666 31.933 30.300 -0.055 0.000 1.143 390 R HN 0.275 nan 8.270 nan 0.000 0.452 391 F N 2.771 122.727 119.950 0.011 0.000 2.529 391 F HA 0.467 4.994 4.527 -0.000 0.000 0.320 391 F C -0.343 175.457 175.800 -0.000 0.000 1.118 391 F CA -0.739 57.260 58.000 -0.002 0.000 0.915 391 F CB 1.617 40.609 39.000 -0.014 0.000 1.161 391 F HN 0.119 nan 8.300 nan 0.000 0.445 392 L N 4.113 125.412 121.223 0.127 0.000 2.372 392 L HA 0.536 4.876 4.340 0.000 0.000 0.274 392 L C -0.343 176.472 176.870 -0.091 0.000 0.988 392 L CA -0.780 54.072 54.840 0.020 0.000 0.833 392 L CB 1.705 43.806 42.059 0.070 0.000 1.236 392 L HN 0.528 nan 8.230 nan 0.000 0.410 393 R N 3.907 124.321 120.500 -0.143 0.000 2.442 393 R HA 0.436 4.776 4.340 0.000 0.000 0.291 393 R C -0.486 175.558 176.300 -0.426 0.000 1.069 393 R CA 0.075 56.069 56.100 -0.178 0.000 1.022 393 R CB 0.990 31.228 30.300 -0.103 0.000 0.976 393 R HN 0.568 nan 8.270 nan 0.000 0.443 394 M N 2.022 121.434 119.600 -0.313 0.000 2.124 394 M HA 0.173 4.653 4.480 0.000 0.000 0.280 394 M C -1.159 175.094 176.300 -0.078 0.000 0.954 394 M CA -0.308 54.799 55.300 -0.322 0.000 0.958 394 M CB 1.947 34.365 32.600 -0.303 0.000 1.611 394 M HN 0.480 nan 8.290 nan 0.000 0.449 395 S N 2.905 118.582 115.700 -0.038 0.000 2.485 395 S HA 0.225 4.695 4.470 0.000 0.000 0.312 395 S C 0.027 174.649 174.600 0.037 0.000 1.102 395 S CA -0.356 57.847 58.200 0.006 0.000 1.066 395 S CB 0.033 63.240 63.200 0.012 0.000 1.102 395 S HN 0.644 nan 8.310 nan 0.000 0.519 396 T N 3.426 118.005 114.554 0.042 0.000 2.832 396 T HA 0.154 4.504 4.350 0.000 0.000 0.296 396 T C 0.408 175.131 174.700 0.039 0.000 0.968 396 T CA -0.303 61.828 62.100 0.051 0.000 1.107 396 T CB 0.680 69.585 68.868 0.061 0.000 0.916 396 T HN 0.570 nan 8.240 nan 0.000 0.517 397 D N 0.644 121.068 120.400 0.039 0.000 2.369 397 D HA 0.220 4.860 4.640 0.000 0.000 0.241 397 D C 1.222 177.539 176.300 0.029 0.000 1.271 397 D CA -0.144 53.874 54.000 0.031 0.000 0.942 397 D CB 0.518 41.337 40.800 0.030 0.000 1.129 397 D HN 0.450 nan 8.370 nan 0.000 0.476 398 I N -2.351 118.234 120.570 0.025 0.000 4.471 398 I HA 0.228 4.398 4.170 0.000 0.000 0.326 398 I C 1.436 177.565 176.117 0.019 0.000 1.300 398 I CA 0.084 61.397 61.300 0.023 0.000 1.237 398 I CB -0.100 37.913 38.000 0.022 0.000 1.195 398 I HN 0.351 nan 8.210 nan 0.000 0.427 399 K N 1.167 121.578 120.400 0.018 0.000 2.141 399 K HA 0.200 4.520 4.320 0.000 0.000 0.202 399 K C 1.316 177.926 176.600 0.016 0.000 1.045 399 K CA 1.450 57.746 56.287 0.015 0.000 0.971 399 K CB -0.744 31.764 32.500 0.013 0.000 0.795 399 K HN 0.242 nan 8.250 nan 0.000 0.459 400 T N -0.160 114.405 114.554 0.019 0.000 3.009 400 T HA 0.153 4.503 4.350 0.000 0.000 0.258 400 T C 1.096 175.810 174.700 0.024 0.000 1.063 400 T CA 0.326 62.437 62.100 0.020 0.000 1.139 400 T CB -0.105 68.776 68.868 0.020 0.000 0.890 400 T HN 0.524 nan 8.240 nan 0.000 0.471 401 G N 3.444 112.261 108.800 0.027 0.000 2.367 401 G HA2 -0.256 3.704 3.960 0.000 0.000 0.295 401 G HA3 -0.256 3.704 3.960 0.000 0.000 0.295 401 G C -0.141 174.782 174.900 0.039 0.000 1.019 401 G CA 0.151 45.271 45.100 0.033 0.000 1.224 401 G HN 0.903 nan 8.290 nan 0.000 0.510 402 R N -1.429 119.096 120.500 0.042 0.000 2.584 402 R HA 0.622 4.962 4.340 0.000 0.000 0.276 402 R C -0.327 176.008 176.300 0.059 0.000 1.046 402 R CA -1.211 54.918 56.100 0.048 0.000 0.906 402 R CB 1.321 31.644 30.300 0.038 0.000 1.215 402 R HN 0.294 nan 8.270 nan 0.000 0.449 403 V N 3.047 123.007 119.914 0.076 0.000 2.452 403 V HA 0.102 4.222 4.120 0.000 0.000 0.286 403 V C 1.220 177.367 176.094 0.089 0.000 0.995 403 V CA 1.253 63.613 62.300 0.099 0.000 1.116 403 V CB 0.605 32.519 31.823 0.151 0.000 0.954 403 V HN 1.087 nan 8.190 nan 0.000 0.473 404 G N 4.208 113.054 108.800 0.077 0.000 3.126 404 G HA2 0.268 4.228 3.960 0.000 0.000 0.224 404 G HA3 0.268 4.228 3.960 0.000 0.000 0.224 404 G C 0.355 175.300 174.900 0.075 0.000 1.142 404 G CA 0.017 45.157 45.100 0.067 0.000 0.759 404 G HN 0.637 nan 8.290 nan 0.000 0.550 405 Q N -0.612 119.244 119.800 0.094 0.000 2.638 405 Q HA 0.194 4.534 4.340 0.000 0.000 0.227 405 Q C -2.258 173.814 176.000 0.120 0.000 0.842 405 Q CA -0.617 55.247 55.803 0.102 0.000 1.095 405 Q CB 1.476 30.252 28.738 0.062 0.000 1.595 405 Q HN 0.100 nan 8.270 nan 0.000 0.511 406 F N 5.979 125.960 119.950 0.052 0.000 2.347 406 F HA 0.676 5.203 4.527 -0.000 0.000 0.366 406 F C -0.847 174.978 175.800 0.041 0.000 1.107 406 F CA -0.838 57.197 58.000 0.057 0.000 1.058 406 F CB 0.606 39.641 39.000 0.058 0.000 1.236 406 F HN 0.485 nan 8.300 nan 0.000 0.456 407 I N 2.832 123.478 120.570 0.128 0.000 2.827 407 I HA 0.458 4.628 4.170 0.000 0.000 0.298 407 I C -1.672 174.484 176.117 0.065 0.000 1.235 407 I CA -0.645 60.727 61.300 0.119 0.000 1.021 407 I CB 2.402 40.436 38.000 0.056 0.000 1.259 407 I HN 0.502 nan 8.210 nan 0.000 0.427 408 E N 5.299 125.541 120.200 0.070 0.000 2.167 408 E HA 0.201 4.551 4.350 0.000 0.000 0.247 408 E C -0.721 175.893 176.600 0.023 0.000 0.961 408 E CA -0.660 55.776 56.400 0.059 0.000 0.797 408 E CB 0.804 30.544 29.700 0.068 0.000 1.182 408 E HN 0.498 nan 8.360 nan 0.000 0.437 409 K N 3.639 124.051 120.400 0.019 0.000 2.361 409 K HA 0.021 4.341 4.320 0.000 0.000 0.283 409 K C -0.609 176.005 176.600 0.023 0.000 1.078 409 K CA 0.076 56.369 56.287 0.009 0.000 1.041 409 K CB 0.290 32.782 32.500 -0.014 0.000 0.932 409 K HN 0.210 nan 8.250 nan 0.000 0.462 410 R N 2.720 123.244 120.500 0.039 0.000 2.711 410 R HA 0.262 4.602 4.340 0.000 0.000 0.284 410 R C -0.835 175.545 176.300 0.134 0.000 0.968 410 R CA -0.717 55.427 56.100 0.073 0.000 0.924 410 R CB 1.380 31.715 30.300 0.058 0.000 1.162 410 R HN 0.696 nan 8.270 nan 0.000 0.465 411 H N 0.638 119.731 119.070 0.038 0.000 2.458 411 H HA 0.328 4.884 4.556 -0.000 0.000 0.330 411 H C 0.353 175.719 175.328 0.062 0.000 1.111 411 H CA -0.675 55.406 56.048 0.055 0.000 1.245 411 H CB 1.464 31.259 29.762 0.054 0.000 1.456 411 H HN 0.187 nan 8.280 nan 0.000 0.488 412 V N 3.155 123.153 119.914 0.140 0.000 2.943 412 V HA 0.321 4.441 4.120 0.000 0.000 0.211 412 V C 0.565 176.626 176.094 -0.056 0.000 1.187 412 V CA 0.635 62.954 62.300 0.031 0.000 1.278 412 V CB -0.213 31.637 31.823 0.046 0.000 1.008 412 V HN 0.800 nan 8.190 nan 0.000 0.509 413 A N 0.231 123.087 122.820 0.060 0.000 2.384 413 A HA 0.746 5.066 4.320 0.000 0.000 0.312 413 A C -0.803 176.952 177.584 0.285 0.000 1.113 413 A CA -0.615 51.509 52.037 0.145 0.000 0.779 413 A CB 1.458 20.713 19.000 0.425 0.000 1.307 413 A HN 0.581 nan 8.150 nan 0.000 0.436 414 Q N 0.916 120.790 119.800 0.123 0.000 2.297 414 Q HA 0.802 5.142 4.340 0.000 0.000 0.268 414 Q C -1.535 174.323 176.000 -0.238 0.000 1.045 414 Q CA -0.733 55.145 55.803 0.126 0.000 0.861 414 Q CB 1.699 30.514 28.738 0.128 0.000 1.344 414 Q HN 0.606 nan 8.270 nan 0.000 0.452 415 L N 2.153 123.074 121.223 -0.503 0.000 2.325 415 L HA 0.527 4.867 4.340 0.000 0.000 0.278 415 L C -0.923 175.801 176.870 -0.243 0.000 1.023 415 L CA -1.106 53.389 54.840 -0.576 0.000 0.811 415 L CB 1.674 43.202 42.059 -0.885 0.000 1.249 415 L HN 0.624 nan 8.230 nan 0.000 0.431 416 L N 4.789 125.927 121.223 -0.142 0.000 2.319 416 L HA 0.399 4.739 4.340 0.000 0.000 0.281 416 L C -1.221 175.662 176.870 0.022 0.000 1.005 416 L CA -0.780 54.041 54.840 -0.031 0.000 0.828 416 L CB 1.849 43.940 42.059 0.052 0.000 1.227 416 L HN 0.357 nan 8.230 nan 0.000 0.415 417 L N 4.554 125.771 121.223 -0.010 0.000 2.324 417 L HA 0.300 4.640 4.340 0.000 0.000 0.274 417 L C -0.480 176.410 176.870 0.033 0.000 1.012 417 L CA -0.333 54.512 54.840 0.008 0.000 0.859 417 L CB 0.738 42.763 42.059 -0.057 0.000 1.224 417 L HN 0.291 nan 8.230 nan 0.000 0.429 418 Y N 2.783 123.058 120.300 -0.042 0.000 2.486 418 Y HA 0.349 4.899 4.550 0.000 0.000 0.348 418 Y C 0.196 176.075 175.900 -0.034 0.000 1.000 418 Y CA -0.732 57.311 58.100 -0.094 0.000 1.253 418 Y CB 0.678 39.055 38.460 -0.137 0.000 1.140 418 Y HN 0.613 nan 8.280 nan 0.000 0.526 419 S N 9.238 124.656 115.700 -0.470 0.000 2.790 419 S HA 0.210 4.680 4.470 0.000 0.000 0.202 419 S C -1.995 172.269 174.600 -0.560 0.000 1.383 419 S CA -1.165 56.796 58.200 -0.400 0.000 1.026 419 S CB 0.588 63.702 63.200 -0.142 0.000 1.253 419 S HN 0.604 nan 8.310 nan 0.000 0.489 420 P HA -0.134 nan 4.420 nan 0.000 0.214 420 P C 0.949 178.108 177.300 -0.235 0.000 1.163 420 P CA 1.163 63.923 63.100 -0.566 0.000 0.883 420 P CB 0.129 31.607 31.700 -0.370 0.000 0.788 421 K N -0.441 119.854 120.400 -0.176 0.000 2.589 421 K HA -0.047 4.273 4.320 0.000 0.000 0.195 421 K C 0.217 176.765 176.600 -0.087 0.000 1.040 421 K CA 0.614 56.842 56.287 -0.099 0.000 0.950 421 K CB -0.215 32.241 32.500 -0.074 0.000 0.781 421 K HN 0.271 nan 8.250 nan 0.000 0.486 422 D N -1.628 118.706 120.400 -0.110 0.000 2.601 422 D HA 0.049 4.689 4.640 0.000 0.000 0.230 422 D C 0.197 176.442 176.300 -0.092 0.000 1.106 422 D CA -0.158 53.796 54.000 -0.077 0.000 0.873 422 D CB 2.053 42.828 40.800 -0.041 0.000 1.515 422 D HN -0.080 nan 8.370 nan 0.000 0.468 423 S N 0.266 115.905 115.700 -0.103 0.000 2.650 423 S HA 0.077 4.547 4.470 0.000 0.000 0.219 423 S C 0.092 174.461 174.600 -0.386 0.000 0.960 423 S CA 0.182 58.244 58.200 -0.231 0.000 0.925 423 S CB -0.242 62.790 63.200 -0.280 0.000 0.775 423 S HN 0.416 nan 8.310 nan 0.000 0.525 424 Y N 0.648 120.945 120.300 -0.005 0.000 2.441 424 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 424 Y C -0.323 175.618 175.900 0.068 0.000 1.061 424 Y CA -1.282 56.852 58.100 0.057 0.000 1.032 424 Y CB 1.439 39.973 38.460 0.123 0.000 1.266 424 Y HN 0.083 nan 8.280 nan 0.000 0.441 425 D N 1.879 122.432 120.400 0.256 0.000 2.423 425 D HA 0.503 5.143 4.640 0.000 0.000 0.255 425 D C -0.819 175.509 176.300 0.046 0.000 1.174 425 D CA -0.110 53.953 54.000 0.105 0.000 1.008 425 D CB 2.191 43.036 40.800 0.075 0.000 1.101 425 D HN 0.318 nan 8.370 nan 0.000 0.516 426 V N -1.799 118.077 119.914 -0.063 0.000 2.668 426 V HA 0.451 4.571 4.120 0.000 0.000 0.304 426 V C -0.591 175.407 176.094 -0.160 0.000 1.071 426 V CA -0.949 61.226 62.300 -0.207 0.000 0.894 426 V CB 1.884 33.483 31.823 -0.372 0.000 1.008 426 V HN 0.369 nan 8.190 nan 0.000 0.425 427 K N 3.988 124.289 120.400 -0.165 0.000 2.144 427 K HA 0.754 5.074 4.320 0.000 0.000 0.270 427 K C -1.054 175.495 176.600 -0.085 0.000 1.005 427 K CA -0.659 55.572 56.287 -0.093 0.000 0.932 427 K CB 1.297 33.769 32.500 -0.047 0.000 1.021 427 K HN 0.846 nan 8.250 nan 0.000 0.462 428 I N 2.477 123.035 120.570 -0.021 0.000 2.468 428 I HA 0.144 4.314 4.170 0.000 0.000 0.285 428 I C -1.071 175.194 176.117 0.247 0.000 1.039 428 I CA -0.534 60.828 61.300 0.104 0.000 1.074 428 I CB 2.158 40.219 38.000 0.101 0.000 1.228 428 I HN 0.497 nan 8.210 nan 0.000 0.436 429 S N 7.381 123.268 115.700 0.312 0.000 2.530 429 S HA 0.481 4.951 4.470 0.000 0.000 0.322 429 S C -0.437 174.399 174.600 0.393 0.000 1.085 429 S CA -0.534 57.922 58.200 0.427 0.000 1.096 429 S CB 1.723 65.092 63.200 0.282 0.000 0.988 429 S HN 0.519 nan 8.310 nan 0.000 0.466 430 L N 5.770 127.265 121.223 0.454 0.000 2.360 430 L HA 0.400 4.740 4.340 0.000 0.000 0.265 430 L C 0.012 177.022 176.870 0.232 0.000 1.066 430 L CA -0.282 54.694 54.840 0.225 0.000 0.929 430 L CB -0.354 41.688 42.059 -0.028 0.000 1.306 430 L HN 0.837 nan 8.230 nan 0.000 0.434 431 N N 3.801 122.642 118.700 0.234 0.000 2.725 431 N HA 0.622 5.362 4.740 0.000 0.000 0.312 431 N C -1.153 174.426 175.510 0.115 0.000 1.295 431 N CA -1.073 52.107 53.050 0.217 0.000 0.914 431 N CB 1.528 40.139 38.487 0.206 0.000 1.177 431 N HN 0.283 nan 8.380 nan 0.000 0.601 432 L N -0.573 120.708 121.223 0.098 0.000 2.354 432 L HA 0.352 4.692 4.340 0.000 0.000 0.269 432 L C -0.573 176.329 176.870 0.053 0.000 1.005 432 L CA -0.568 54.320 54.840 0.080 0.000 0.819 432 L CB 2.174 44.270 42.059 0.063 0.000 1.311 432 L HN 0.659 nan 8.230 nan 0.000 0.423 433 E N 4.251 124.494 120.200 0.072 0.000 3.167 433 E HA 0.313 4.663 4.350 0.000 0.000 0.212 433 E C -1.153 175.357 176.600 -0.149 0.000 1.143 433 E CA -0.249 56.173 56.400 0.037 0.000 1.002 433 E CB 0.927 30.699 29.700 0.120 0.000 1.315 433 E HN 0.397 nan 8.360 nan 0.000 0.422 434 L N 4.055 125.132 121.223 -0.244 0.000 2.290 434 L HA 0.337 4.677 4.340 0.000 0.000 0.284 434 L C -1.880 174.836 176.870 -0.256 0.000 1.078 434 L CA -1.654 52.902 54.840 -0.473 0.000 0.815 434 L CB 0.287 42.185 42.059 -0.269 0.000 1.162 434 L HN 0.131 nan 8.230 nan 0.000 0.435 435 P HA 0.167 nan 4.420 nan 0.000 0.279 435 P C -0.590 176.689 177.300 -0.036 0.000 1.276 435 P CA -0.461 62.611 63.100 -0.046 0.000 0.801 435 P CB 1.466 33.154 31.700 -0.020 0.000 1.127 436 V N 2.484 122.379 119.914 -0.032 0.000 2.567 436 V HA 0.221 4.341 4.120 0.000 0.000 0.289 436 V C -1.444 174.579 176.094 -0.118 0.000 1.049 436 V CA -1.490 60.737 62.300 -0.120 0.000 0.969 436 V CB 0.514 32.179 31.823 -0.264 0.000 0.995 436 V HN 0.663 nan 8.190 nan 0.000 0.471 437 P HA 0.116 nan 4.420 nan 0.000 0.270 437 P C -0.229 177.022 177.300 -0.083 0.000 1.227 437 P CA 0.027 63.093 63.100 -0.057 0.000 0.788 437 P CB 0.316 31.988 31.700 -0.047 0.000 0.926 438 D N 2.140 122.508 120.400 -0.052 0.000 2.429 438 D HA 0.120 4.760 4.640 0.000 0.000 0.253 438 D C 0.049 176.301 176.300 -0.080 0.000 1.294 438 D CA -0.229 53.733 54.000 -0.062 0.000 1.063 438 D CB -0.869 39.911 40.800 -0.032 0.000 1.096 438 D HN 0.305 nan 8.370 nan 0.000 0.516 439 N N -0.190 118.437 118.700 -0.121 0.000 2.405 439 N HA 0.478 5.218 4.740 0.000 0.000 0.274 439 N C -0.874 174.519 175.510 -0.195 0.000 1.170 439 N CA -0.277 52.693 53.050 -0.133 0.000 0.848 439 N CB 1.386 39.795 38.487 -0.131 0.000 1.629 439 N HN 0.385 nan 8.380 nan 0.000 0.481 440 D N 0.606 120.893 120.400 -0.189 0.000 2.994 440 D HA 0.240 4.880 4.640 0.000 0.000 0.240 440 D C -1.616 174.483 176.300 -0.336 0.000 1.195 440 D CA -1.263 52.599 54.000 -0.230 0.000 0.957 440 D CB -0.177 40.533 40.800 -0.151 0.000 1.105 440 D HN 0.182 nan 8.370 nan 0.000 0.477 441 P HA -0.183 nan 4.420 nan 0.000 0.218 441 P C -1.405 175.379 177.300 -0.859 0.000 1.152 441 P CA 1.284 63.862 63.100 -0.869 0.000 0.857 441 P CB -0.658 30.407 31.700 -1.058 0.000 0.787 442 P HA -0.119 nan 4.420 nan 0.000 0.234 442 P C 1.088 178.353 177.300 -0.058 0.000 1.162 442 P CA 1.371 64.414 63.100 -0.095 0.000 0.759 442 P CB -0.153 31.554 31.700 0.013 0.000 0.813 443 E N -0.921 119.186 120.200 -0.154 0.000 2.256 443 E HA 0.063 4.413 4.350 0.000 0.000 0.198 443 E C 1.304 177.841 176.600 -0.105 0.000 0.908 443 E CA 0.710 57.057 56.400 -0.089 0.000 0.915 443 E CB -0.218 29.424 29.700 -0.096 0.000 0.890 443 E HN 0.136 nan 8.360 nan 0.000 0.484 444 K N -0.200 120.073 120.400 -0.212 0.000 2.525 444 K HA 0.060 4.380 4.320 0.000 0.000 0.192 444 K C 0.137 176.673 176.600 -0.108 0.000 1.029 444 K CA 0.185 56.361 56.287 -0.185 0.000 1.029 444 K CB 0.078 32.425 32.500 -0.255 0.000 0.814 444 K HN 0.208 nan 8.250 nan 0.000 0.503 445 Y N 0.706 120.941 120.300 -0.109 0.000 2.976 445 Y HA 0.061 4.611 4.550 -0.000 0.000 0.389 445 Y C 0.875 176.707 175.900 -0.113 0.000 1.072 445 Y CA -0.592 57.398 58.100 -0.184 0.000 1.809 445 Y CB 0.250 38.484 38.460 -0.375 0.000 1.736 445 Y HN -0.060 nan 8.280 nan 0.000 0.471 446 K N -0.954 119.530 120.400 0.140 0.000 2.474 446 K HA 0.009 4.329 4.320 0.000 0.000 0.204 446 K C 1.632 178.300 176.600 0.113 0.000 1.220 446 K CA 0.239 56.601 56.287 0.126 0.000 0.966 446 K CB 0.127 32.677 32.500 0.083 0.000 1.049 446 K HN 0.095 nan 8.250 nan 0.000 0.554 447 S N 0.950 116.711 115.700 0.103 0.000 2.776 447 S HA -0.096 4.374 4.470 0.000 0.000 0.242 447 S C 0.050 174.712 174.600 0.104 0.000 0.977 447 S CA 0.459 58.711 58.200 0.087 0.000 0.985 447 S CB -0.240 63.005 63.200 0.076 0.000 0.782 447 S HN 0.215 nan 8.310 nan 0.000 0.542 448 Q N 0.689 120.576 119.800 0.144 0.000 2.518 448 Q HA 0.375 4.715 4.340 0.000 0.000 0.254 448 Q C -1.143 175.040 176.000 0.305 0.000 0.962 448 Q CA -0.283 55.632 55.803 0.187 0.000 0.982 448 Q CB 1.244 30.099 28.738 0.195 0.000 1.516 448 Q HN 0.297 nan 8.270 nan 0.000 0.426 449 S N 3.004 118.812 115.700 0.179 0.000 2.617 449 S HA 0.908 5.378 4.470 0.000 0.000 0.283 449 S C -2.423 172.072 174.600 -0.175 0.000 1.189 449 S CA -1.314 56.942 58.200 0.092 0.000 1.036 449 S CB 1.258 64.477 63.200 0.031 0.000 1.014 449 S HN 0.511 nan 8.310 nan 0.000 0.522 450 P HA 0.204 nan 4.420 nan 0.000 0.272 450 P C 0.345 177.438 177.300 -0.344 0.000 1.223 450 P CA -0.605 62.017 63.100 -0.797 0.000 0.784 450 P CB 0.169 31.462 31.700 -0.680 0.000 0.923 451 I N -2.195 118.220 120.570 -0.258 0.000 3.891 451 I HA 0.370 4.540 4.170 0.000 0.000 0.331 451 I C -0.503 175.563 176.117 -0.085 0.000 1.406 451 I CA -0.836 60.400 61.300 -0.106 0.000 1.139 451 I CB -1.289 36.699 38.000 -0.019 0.000 1.056 451 I HN -0.068 nan 8.210 nan 0.000 0.399 452 S N 0.700 116.325 115.700 -0.125 0.000 2.543 452 S HA 0.589 5.059 4.470 0.000 0.000 0.274 452 S C -0.943 173.593 174.600 -0.107 0.000 1.149 452 S CA -0.773 57.369 58.200 -0.097 0.000 0.866 452 S CB 2.278 65.424 63.200 -0.089 0.000 1.111 452 S HN 0.378 nan 8.310 nan 0.000 0.457 453 E N 1.690 121.847 120.200 -0.072 0.000 2.378 453 E HA 0.305 4.655 4.350 0.000 0.000 0.282 453 E C -1.231 175.329 176.600 -0.068 0.000 0.910 453 E CA -0.280 56.092 56.400 -0.045 0.000 0.816 453 E CB 1.115 30.815 29.700 -0.001 0.000 1.359 453 E HN 0.528 nan 8.360 nan 0.000 0.397 454 R N 0.760 121.204 120.500 -0.093 0.000 2.691 454 R HA 0.634 4.974 4.340 0.000 0.000 0.259 454 R C -0.631 175.619 176.300 -0.083 0.000 1.048 454 R CA -0.447 55.559 56.100 -0.156 0.000 1.086 454 R CB 1.754 31.981 30.300 -0.122 0.000 1.166 454 R HN 0.277 nan 8.270 nan 0.000 0.526 455 T N 1.458 115.954 114.554 -0.097 0.000 2.949 455 T HA 0.330 4.680 4.350 0.000 0.000 0.300 455 T C -1.078 173.601 174.700 -0.034 0.000 0.988 455 T CA -0.969 61.129 62.100 -0.004 0.000 0.993 455 T CB 1.250 70.183 68.868 0.108 0.000 0.984 455 T HN 0.332 nan 8.240 nan 0.000 0.442 456 K N 2.225 122.613 120.400 -0.019 0.000 2.425 456 K HA 0.280 4.600 4.320 0.000 0.000 0.259 456 K C -0.532 176.068 176.600 0.000 0.000 0.978 456 K CA -0.789 55.484 56.287 -0.023 0.000 0.883 456 K CB 1.482 33.970 32.500 -0.020 0.000 1.110 456 K HN 0.464 nan 8.250 nan 0.000 0.436 457 D N 3.694 124.093 120.400 -0.002 0.000 2.801 457 D HA -0.018 4.622 4.640 0.000 0.000 0.232 457 D C -0.308 176.031 176.300 0.065 0.000 1.128 457 D CA -0.087 53.930 54.000 0.027 0.000 1.003 457 D CB 0.197 41.015 40.800 0.029 0.000 1.110 457 D HN 0.367 nan 8.370 nan 0.000 0.477 458 R N 0.863 121.398 120.500 0.057 0.000 2.389 458 R HA 0.303 4.643 4.340 0.000 0.000 0.295 458 R C -1.067 175.270 176.300 0.062 0.000 1.075 458 R CA -0.227 55.922 56.100 0.082 0.000 1.005 458 R CB 0.809 31.146 30.300 0.062 0.000 0.987 458 R HN -0.079 nan 8.270 nan 0.000 0.452 459 V N 2.822 122.783 119.914 0.079 0.000 2.789 459 V HA 0.443 4.563 4.120 0.000 0.000 0.311 459 V C -0.750 175.351 176.094 0.011 0.000 1.073 459 V CA -0.724 61.578 62.300 0.004 0.000 0.921 459 V CB 2.106 33.927 31.823 -0.003 0.000 1.009 459 V HN 0.844 nan 8.190 nan 0.000 0.426 460 S N 2.450 118.038 115.700 -0.186 0.000 2.547 460 S HA 0.811 5.281 4.470 0.000 0.000 0.281 460 S C -1.940 172.441 174.600 -0.365 0.000 1.118 460 S CA -0.354 57.787 58.200 -0.098 0.000 0.947 460 S CB 1.053 64.234 63.200 -0.031 0.000 1.053 460 S HN 0.525 nan 8.310 nan 0.000 0.482 461 Y N 3.655 123.987 120.300 0.053 0.000 2.329 461 Y HA 0.558 5.108 4.550 -0.000 0.000 0.328 461 Y C -0.164 175.844 175.900 0.180 0.000 0.992 461 Y CA -0.789 57.366 58.100 0.091 0.000 1.151 461 Y CB 0.825 39.272 38.460 -0.022 0.000 1.150 461 Y HN 0.485 nan 8.280 nan 0.000 0.450 462 I N 2.432 123.187 120.570 0.307 0.000 2.707 462 I HA 0.474 4.644 4.170 0.000 0.000 0.309 462 I C -0.234 176.108 176.117 0.376 0.000 1.001 462 I CA -0.769 60.699 61.300 0.280 0.000 1.129 462 I CB 1.507 39.594 38.000 0.145 0.000 1.308 462 I HN 0.604 nan 8.210 nan 0.000 0.466 463 H N 3.743 122.889 119.070 0.127 0.000 2.941 463 H HA 0.259 4.815 4.556 0.000 0.000 0.291 463 H C -0.614 174.694 175.328 -0.033 0.000 1.361 463 H CA -0.252 55.779 56.048 -0.028 0.000 1.606 463 H CB 0.763 30.547 29.762 0.036 0.000 1.848 463 H HN 0.638 nan 8.280 nan 0.000 0.601 464 N N 1.774 120.348 118.700 -0.209 0.000 2.512 464 N HA -0.093 4.647 4.740 0.000 0.000 0.183 464 N C 0.705 176.084 175.510 -0.219 0.000 1.073 464 N CA 0.558 53.515 53.050 -0.155 0.000 0.911 464 N CB 0.355 38.779 38.487 -0.105 0.000 0.964 464 N HN 0.607 nan 8.380 nan 0.000 0.447 465 D N -0.397 119.723 120.400 -0.467 0.000 2.213 465 D HA 0.010 4.650 4.640 0.000 0.000 0.205 465 D C 1.091 177.290 176.300 -0.168 0.000 0.961 465 D CA 0.504 54.273 54.000 -0.385 0.000 0.853 465 D CB 0.146 40.660 40.800 -0.477 0.000 0.967 465 D HN 0.218 nan 8.370 nan 0.000 0.496 466 S N -0.821 114.863 115.700 -0.027 0.000 2.590 466 S HA 0.372 4.842 4.470 0.000 0.000 0.282 466 S C 0.419 175.081 174.600 0.103 0.000 1.136 466 S CA -0.692 57.606 58.200 0.163 0.000 1.030 466 S CB 1.076 64.457 63.200 0.302 0.000 1.195 466 S HN 0.152 nan 8.310 nan 0.000 0.506 467 C N 1.717 121.087 119.300 0.118 0.000 3.290 467 C HA 0.637 5.097 4.460 0.000 0.000 0.206 467 C C -0.402 174.621 174.990 0.055 0.000 1.639 467 C CA -0.532 58.519 59.018 0.056 0.000 1.408 467 C CB -1.475 26.279 27.740 0.024 0.000 2.197 467 C HN 0.839 nan 8.230 nan 0.000 0.508 468 T N 0.627 115.261 114.554 0.133 0.000 2.971 468 T HA 0.514 4.864 4.350 0.000 0.000 0.304 468 T C -0.707 174.117 174.700 0.206 0.000 1.038 468 T CA -0.538 61.657 62.100 0.158 0.000 1.007 468 T CB 1.973 70.978 68.868 0.229 0.000 1.055 468 T HN 0.530 nan 8.240 nan 0.000 0.451 469 R N 2.382 122.985 120.500 0.172 0.000 2.562 469 R HA 0.727 5.067 4.340 0.000 0.000 0.298 469 R C -1.352 175.072 176.300 0.207 0.000 0.961 469 R CA -0.867 55.349 56.100 0.195 0.000 0.881 469 R CB 0.856 31.239 30.300 0.138 0.000 1.159 469 R HN 0.670 nan 8.270 nan 0.000 0.450 470 I N 3.721 124.435 120.570 0.240 0.000 2.359 470 I HA 0.206 4.376 4.170 0.000 0.000 0.284 470 I C -0.971 175.293 176.117 0.244 0.000 1.018 470 I CA -0.595 60.835 61.300 0.218 0.000 1.173 470 I CB 1.807 39.890 38.000 0.139 0.000 1.326 470 I HN 0.574 nan 8.210 nan 0.000 0.462 471 D N 7.486 128.007 120.400 0.201 0.000 2.500 471 D HA 0.243 4.883 4.640 0.000 0.000 0.219 471 D C -0.100 176.321 176.300 0.202 0.000 1.137 471 D CA -0.260 53.852 54.000 0.186 0.000 0.946 471 D CB 0.565 41.455 40.800 0.150 0.000 1.022 471 D HN 0.208 nan 8.370 nan 0.000 0.518 472 I N 2.381 123.074 120.570 0.204 0.000 2.406 472 I HA 0.116 4.286 4.170 0.000 0.000 0.293 472 I C 0.336 176.657 176.117 0.340 0.000 1.101 472 I CA 0.156 61.561 61.300 0.175 0.000 1.334 472 I CB -0.437 37.546 38.000 -0.029 0.000 1.421 472 I HN 0.139 nan 8.210 nan 0.000 0.513 473 T N 6.453 121.319 114.554 0.519 0.000 2.906 473 T HA 0.220 4.570 4.350 0.000 0.000 0.302 473 T C 0.123 174.862 174.700 0.065 0.000 1.002 473 T CA -0.767 61.504 62.100 0.284 0.000 0.988 473 T CB 1.713 70.669 68.868 0.146 0.000 0.972 473 T HN 0.325 nan 8.240 nan 0.000 0.447 474 K N 2.930 123.325 120.400 -0.008 0.000 2.258 474 K HA 0.473 4.793 4.320 0.000 0.000 0.284 474 K C -0.905 175.568 176.600 -0.211 0.000 1.051 474 K CA -0.365 55.723 56.287 -0.332 0.000 0.923 474 K CB 1.373 33.712 32.500 -0.267 0.000 1.046 474 K HN 0.447 nan 8.250 nan 0.000 0.474 475 V N 5.328 125.089 119.914 -0.254 0.000 2.444 475 V HA 0.285 4.405 4.120 0.000 0.000 0.294 475 V C -0.888 175.088 176.094 -0.196 0.000 1.022 475 V CA -0.627 61.568 62.300 -0.175 0.000 0.850 475 V CB 1.431 33.172 31.823 -0.137 0.000 0.992 475 V HN 0.745 nan 8.190 nan 0.000 0.426 476 E N 5.279 125.373 120.200 -0.177 0.000 2.197 476 E HA 0.448 4.798 4.350 0.000 0.000 0.281 476 E C -1.120 175.191 176.600 -0.482 0.000 0.995 476 E CA -0.556 55.730 56.400 -0.190 0.000 0.808 476 E CB 1.300 31.003 29.700 0.005 0.000 1.093 476 E HN 0.741 nan 8.360 nan 0.000 0.394 477 N N 1.937 120.340 118.700 -0.495 0.000 2.384 477 N HA 0.446 5.186 4.740 0.000 0.000 0.301 477 N C -0.778 174.390 175.510 -0.571 0.000 1.133 477 N CA -0.563 52.137 53.050 -0.582 0.000 0.853 477 N CB 1.040 39.380 38.487 -0.245 0.000 1.241 477 N HN 0.409 nan 8.380 nan 0.000 0.502 488 E N 0.157 120.365 120.200 0.013 0.000 2.389 488 E HA 0.468 4.818 4.350 0.000 0.000 0.281 488 E C -1.315 175.275 176.600 -0.017 0.000 1.072 488 E CA -0.016 56.390 56.400 0.009 0.000 0.845 488 E CB 1.680 31.386 29.700 0.010 0.000 1.239 488 E HN 0.861 nan 8.360 nan 0.000 0.434 489 T N -0.832 113.718 114.554 -0.006 0.000 2.929 489 T HA 0.852 5.202 4.350 0.000 0.000 0.284 489 T C -0.342 174.343 174.700 -0.025 0.000 1.014 489 T CA -0.433 61.635 62.100 -0.053 0.000 1.051 489 T CB 1.373 70.203 68.868 -0.063 0.000 1.028 489 T HN 0.231 nan 8.240 nan 0.000 0.485 490 T N 2.155 116.650 114.554 -0.098 0.000 2.861 490 T HA 0.408 4.758 4.350 0.000 0.000 0.287 490 T C -0.904 173.678 174.700 -0.197 0.000 1.003 490 T CA -0.709 61.362 62.100 -0.048 0.000 0.977 490 T CB 0.835 69.671 68.868 -0.053 0.000 0.996 490 T HN 0.734 nan 8.240 nan 0.000 0.448 491 H N 2.817 121.678 119.070 -0.349 0.000 2.673 491 H HA 0.347 4.903 4.556 -0.000 0.000 0.293 491 H C -0.085 174.985 175.328 -0.430 0.000 1.065 491 H CA -0.617 54.989 56.048 -0.737 0.000 1.236 491 H CB 1.267 30.419 29.762 -1.017 0.000 1.389 491 H HN 0.716 nan 8.280 nan 0.000 0.481 492 E N 1.862 121.962 120.200 -0.166 0.000 2.263 492 E HA 0.643 4.993 4.350 0.000 0.000 0.264 492 E C -1.218 175.500 176.600 0.196 0.000 0.923 492 E CA -1.102 55.315 56.400 0.028 0.000 0.802 492 E CB 2.540 32.245 29.700 0.009 0.000 1.228 492 E HN 0.095 nan 8.360 nan 0.000 0.417 493 V N 1.554 121.596 119.914 0.212 0.000 2.638 493 V HA 0.371 4.491 4.120 0.000 0.000 0.306 493 V C -0.822 175.477 176.094 0.343 0.000 1.052 493 V CA -0.542 61.920 62.300 0.270 0.000 0.885 493 V CB 1.652 33.576 31.823 0.169 0.000 0.999 493 V HN 0.783 nan 8.190 nan 0.000 0.424 494 E N 4.301 124.669 120.200 0.279 0.000 2.416 494 E HA 0.787 5.137 4.350 0.000 0.000 0.273 494 E C -1.953 174.804 176.600 0.262 0.000 0.935 494 E CA -0.991 55.558 56.400 0.248 0.000 0.784 494 E CB 2.793 32.586 29.700 0.154 0.000 1.301 494 E HN 0.314 nan 8.360 nan 0.000 0.454 495 L N 1.386 122.762 121.223 0.256 0.000 2.436 495 L HA 0.444 4.784 4.340 0.000 0.000 0.268 495 L C -0.759 176.255 176.870 0.241 0.000 0.974 495 L CA -0.506 54.503 54.840 0.282 0.000 0.826 495 L CB 1.834 44.126 42.059 0.389 0.000 1.291 495 L HN 0.493 nan 8.230 nan 0.000 0.406 496 E N 2.139 122.424 120.200 0.142 0.000 2.207 496 E HA 0.680 5.030 4.350 0.000 0.000 0.270 496 E C -1.431 175.112 176.600 -0.096 0.000 0.927 496 E CA -0.496 55.924 56.400 0.033 0.000 0.799 496 E CB 2.161 31.894 29.700 0.054 0.000 1.172 496 E HN 0.543 nan 8.360 nan 0.000 0.404 497 I N 3.871 124.295 120.570 -0.243 0.000 2.382 497 I HA 0.288 4.458 4.170 0.000 0.000 0.286 497 I C -0.365 175.670 176.117 -0.138 0.000 1.002 497 I CA -0.606 60.512 61.300 -0.304 0.000 1.135 497 I CB 0.817 38.433 38.000 -0.641 0.000 1.288 497 I HN 0.608 nan 8.210 nan 0.000 0.448 498 N N 5.385 124.042 118.700 -0.071 0.000 2.202 498 N HA -0.126 4.614 4.740 0.000 0.000 0.283 498 N C 0.562 176.050 175.510 -0.037 0.000 1.391 498 N CA 0.547 53.578 53.050 -0.032 0.000 0.910 498 N CB 0.621 39.100 38.487 -0.013 0.000 1.267 498 N HN 0.726 nan 8.380 nan 0.000 0.493 499 T N 3.486 118.019 114.554 -0.035 0.000 2.867 499 T HA -0.050 4.300 4.350 0.000 0.000 0.268 499 T C -1.033 173.646 174.700 -0.035 0.000 1.057 499 T CA 0.770 62.847 62.100 -0.038 0.000 1.136 499 T CB -0.583 68.262 68.868 -0.038 0.000 0.874 499 T HN 0.528 nan 8.240 nan 0.000 0.466 500 P HA -0.010 nan 4.420 nan 0.000 0.213 500 P C 1.849 179.146 177.300 -0.005 0.000 1.170 500 P CA 1.401 64.485 63.100 -0.026 0.000 0.893 500 P CB -0.340 31.345 31.700 -0.026 0.000 0.784 501 A N -0.261 122.560 122.820 0.002 0.000 1.894 501 A HA -0.281 4.039 4.320 0.000 0.000 0.220 501 A C 2.175 179.788 177.584 0.048 0.000 1.237 501 A CA 2.340 54.390 52.037 0.021 0.000 0.660 501 A CB -1.886 17.124 19.000 0.016 0.000 0.835 501 A HN 0.189 nan 8.150 nan 0.000 0.461 502 L N -0.576 120.671 121.223 0.040 0.000 1.978 502 L HA -0.198 4.142 4.340 0.000 0.000 0.218 502 L C 2.400 179.321 176.870 0.084 0.000 1.075 502 L CA 2.350 57.235 54.840 0.074 0.000 0.767 502 L CB -0.758 41.320 42.059 0.033 0.000 0.890 502 L HN 0.434 nan 8.230 nan 0.000 0.434 503 L N -0.351 120.888 121.223 0.026 0.000 2.093 503 L HA -0.194 4.146 4.340 0.000 0.000 0.208 503 L C 2.504 179.433 176.870 0.098 0.000 1.085 503 L CA 1.306 56.150 54.840 0.006 0.000 0.755 503 L CB -0.704 41.318 42.059 -0.060 0.000 0.904 503 L HN 0.541 nan 8.230 nan 0.000 0.435 504 N N 0.754 119.495 118.700 0.068 0.000 2.004 504 N HA -0.235 4.505 4.740 0.000 0.000 0.196 504 N C 1.876 177.442 175.510 0.092 0.000 1.064 504 N CA 2.002 55.094 53.050 0.070 0.000 0.855 504 N CB -0.176 38.335 38.487 0.039 0.000 1.056 504 N HN 0.259 nan 8.380 nan 0.000 0.423 505 A N 0.498 123.378 122.820 0.100 0.000 2.009 505 A HA -0.220 4.100 4.320 0.000 0.000 0.222 505 A C 2.281 179.881 177.584 0.026 0.000 1.175 505 A CA 1.693 53.793 52.037 0.106 0.000 0.651 505 A CB -1.324 17.797 19.000 0.201 0.000 0.815 505 A HN 0.608 nan 8.150 nan 0.000 0.459 506 F N 0.850 120.717 119.950 -0.139 0.000 2.075 506 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 506 F C 2.037 177.772 175.800 -0.107 0.000 1.113 506 F CA 2.068 59.928 58.000 -0.233 0.000 1.218 506 F CB -0.169 38.723 39.000 -0.181 0.000 0.984 506 F HN 0.231 nan 8.300 nan 0.000 0.472 507 D N 0.508 121.073 120.400 0.275 0.000 2.103 507 D HA -0.251 4.389 4.640 0.000 0.000 0.190 507 D C 0.633 176.916 176.300 -0.029 0.000 0.997 507 D CA 1.821 55.921 54.000 0.167 0.000 0.833 507 D CB -0.944 39.942 40.800 0.144 0.000 0.961 507 D HN 0.491 nan 8.370 nan 0.000 0.447 508 N N 0.686 119.368 118.700 -0.030 0.000 3.259 508 N HA 0.122 4.862 4.740 0.000 0.000 0.308 508 N C 0.805 176.250 175.510 -0.108 0.000 1.334 508 N CA -0.469 52.548 53.050 -0.055 0.000 1.202 508 N CB 0.631 39.107 38.487 -0.018 0.000 1.485 508 N HN 0.117 nan 8.380 nan 0.000 0.549 509 I N 1.051 121.487 120.570 -0.222 0.000 2.533 509 I HA -0.232 3.938 4.170 0.000 0.000 0.197 509 I C 2.095 178.106 176.117 -0.177 0.000 1.052 509 I CA 1.578 62.706 61.300 -0.287 0.000 1.375 509 I CB -0.841 36.821 38.000 -0.564 0.000 1.199 509 I HN 0.485 nan 8.210 nan 0.000 0.407 510 T N -0.116 114.327 114.554 -0.185 0.000 2.990 510 T HA -0.444 3.906 4.350 0.000 0.000 0.235 510 T C 1.834 176.491 174.700 -0.073 0.000 1.110 510 T CA 2.401 64.434 62.100 -0.112 0.000 1.131 510 T CB -1.692 67.125 68.868 -0.085 0.000 0.791 510 T HN 0.656 nan 8.240 nan 0.000 0.512 511 N N 1.382 120.044 118.700 -0.064 0.000 2.119 511 N HA -0.103 4.637 4.740 0.000 0.000 0.190 511 N C 0.298 175.786 175.510 -0.036 0.000 1.068 511 N CA 1.274 54.300 53.050 -0.041 0.000 0.872 511 N CB -0.224 38.244 38.487 -0.031 0.000 1.053 511 N HN 0.389 nan 8.380 nan 0.000 0.447 512 D N 0.692 121.074 120.400 -0.030 0.000 2.441 512 D HA 0.068 4.708 4.640 0.000 0.000 0.221 512 D C 0.746 177.038 176.300 -0.014 0.000 1.156 512 D CA -0.005 53.986 54.000 -0.016 0.000 0.896 512 D CB 1.001 41.799 40.800 -0.004 0.000 1.028 512 D HN 0.247 nan 8.370 nan 0.000 0.509 513 S N 4.171 119.860 115.700 -0.018 0.000 2.345 513 S HA -0.140 4.330 4.470 0.000 0.000 0.220 513 S C 1.740 176.354 174.600 0.023 0.000 1.031 513 S CA 1.041 59.238 58.200 -0.005 0.000 0.996 513 S CB 0.021 63.207 63.200 -0.024 0.000 0.882 513 S HN 0.485 nan 8.310 nan 0.000 0.445 514 K N 0.815 121.220 120.400 0.008 0.000 2.097 514 K HA -0.258 4.062 4.320 0.000 0.000 0.214 514 K C 2.317 178.932 176.600 0.026 0.000 1.052 514 K CA 2.054 58.346 56.287 0.009 0.000 0.932 514 K CB -0.394 32.109 32.500 0.005 0.000 0.716 514 K HN 0.654 nan 8.250 nan 0.000 0.455 515 E N 0.074 120.299 120.200 0.042 0.000 2.058 515 E HA -0.247 4.103 4.350 0.000 0.000 0.194 515 E C 2.034 178.706 176.600 0.120 0.000 0.997 515 E CA 1.256 57.695 56.400 0.065 0.000 0.801 515 E CB -0.232 29.502 29.700 0.055 0.000 0.746 515 E HN 0.341 nan 8.360 nan 0.000 0.450 516 Y N 1.225 121.521 120.300 -0.005 0.000 2.128 516 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 516 Y C 2.064 177.983 175.900 0.030 0.000 1.154 516 Y CA 1.524 59.630 58.100 0.010 0.000 1.149 516 Y CB -0.995 37.442 38.460 -0.038 0.000 0.976 516 Y HN 0.149 nan 8.280 nan 0.000 0.505 517 A N 0.359 123.132 122.820 -0.078 0.000 1.827 517 A HA -0.233 4.087 4.320 0.000 0.000 0.215 517 A C 2.649 180.192 177.584 -0.067 0.000 1.212 517 A CA 3.068 55.017 52.037 -0.146 0.000 0.624 517 A CB -1.721 17.231 19.000 -0.080 0.000 0.853 517 A HN 0.660 nan 8.150 nan 0.000 0.450 518 S N -0.787 114.906 115.700 -0.011 0.000 2.461 518 S HA -0.089 4.381 4.470 0.000 0.000 0.246 518 S C 1.865 176.490 174.600 0.042 0.000 1.007 518 S CA 1.899 60.108 58.200 0.016 0.000 0.976 518 S CB -0.576 62.638 63.200 0.024 0.000 0.763 518 S HN 0.838 nan 8.310 nan 0.000 0.508 519 L N 0.102 121.356 121.223 0.051 0.000 2.162 519 L HA 0.119 4.459 4.340 0.000 0.000 0.205 519 L C 1.867 178.815 176.870 0.130 0.000 1.086 519 L CA 1.050 55.949 54.840 0.099 0.000 0.778 519 L CB -0.381 41.756 42.059 0.129 0.000 0.928 519 L HN 0.266 nan 8.230 nan 0.000 0.446 520 I N 0.596 121.196 120.570 0.051 0.000 2.058 520 I HA -0.269 3.901 4.170 0.000 0.000 0.235 520 I C 2.750 178.936 176.117 0.115 0.000 1.053 520 I CA 1.628 62.979 61.300 0.085 0.000 1.313 520 I CB -1.247 36.692 38.000 -0.102 0.000 1.039 520 I HN 0.327 nan 8.210 nan 0.000 0.396 521 R N 0.061 120.584 120.500 0.039 0.000 2.113 521 R HA -0.221 4.119 4.340 0.000 0.000 0.244 521 R C 2.275 178.622 176.300 0.079 0.000 1.142 521 R CA 2.167 58.291 56.100 0.039 0.000 0.953 521 R CB -1.186 29.124 30.300 0.017 0.000 0.860 521 R HN 0.441 nan 8.270 nan 0.000 0.438 522 T N 0.343 114.959 114.554 0.105 0.000 2.881 522 T HA -0.177 4.173 4.350 0.000 0.000 0.270 522 T C 1.421 176.256 174.700 0.225 0.000 1.068 522 T CA 1.052 63.234 62.100 0.137 0.000 1.131 522 T CB -0.276 68.668 68.868 0.127 0.000 0.871 522 T HN 0.247 nan 8.240 nan 0.000 0.479 523 F N 1.909 121.903 119.950 0.072 0.000 2.014 523 F HA 0.087 4.614 4.527 -0.000 0.000 0.295 523 F C 1.917 177.769 175.800 0.087 0.000 1.145 523 F CA 1.140 59.194 58.000 0.090 0.000 1.178 523 F CB -1.192 37.867 39.000 0.099 0.000 0.972 523 F HN 0.161 nan 8.300 nan 0.000 0.476 524 L N 0.843 121.975 121.223 -0.151 0.000 2.089 524 L HA -0.341 3.999 4.340 0.000 0.000 0.213 524 L C 2.177 179.015 176.870 -0.054 0.000 1.079 524 L CA 1.678 56.399 54.840 -0.199 0.000 0.758 524 L CB -0.979 40.993 42.059 -0.145 0.000 0.891 524 L HN 0.252 nan 8.230 nan 0.000 0.433 525 N N -0.222 118.489 118.700 0.020 0.000 2.364 525 N HA -0.152 4.588 4.740 0.000 0.000 0.183 525 N C 1.462 177.010 175.510 0.064 0.000 1.022 525 N CA 1.035 54.109 53.050 0.041 0.000 0.883 525 N CB -0.448 38.071 38.487 0.054 0.000 0.965 525 N HN 0.413 nan 8.380 nan 0.000 0.438 526 N N 0.348 119.108 118.700 0.101 0.000 2.290 526 N HA 0.009 4.749 4.740 0.000 0.000 0.179 526 N C 1.866 177.454 175.510 0.129 0.000 1.016 526 N CA 0.840 53.969 53.050 0.131 0.000 0.871 526 N CB -0.593 38.020 38.487 0.209 0.000 0.987 526 N HN 0.220 nan 8.380 nan 0.000 0.431 527 G N 0.256 109.115 108.800 0.099 0.000 2.553 527 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 527 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 527 G C 1.532 176.534 174.900 0.170 0.000 1.195 527 G CA 1.792 46.983 45.100 0.153 0.000 0.779 527 G HN 0.242 nan 8.290 nan 0.000 0.577 528 T N 1.652 116.252 114.554 0.076 0.000 2.486 528 T HA -0.224 4.126 4.350 0.000 0.000 0.257 528 T C 2.336 177.051 174.700 0.025 0.000 1.175 528 T CA 1.738 63.865 62.100 0.044 0.000 1.207 528 T CB -0.477 68.403 68.868 0.020 0.000 0.864 528 T HN 0.281 nan 8.240 nan 0.000 0.405 529 I N 1.109 121.695 120.570 0.025 0.000 2.130 529 I HA -0.288 3.882 4.170 0.000 0.000 0.241 529 I C 2.352 178.451 176.117 -0.029 0.000 1.023 529 I CA 1.503 62.811 61.300 0.013 0.000 1.293 529 I CB -0.753 37.275 38.000 0.047 0.000 1.001 529 I HN 0.260 nan 8.210 nan 0.000 0.407 530 I N 0.193 120.743 120.570 -0.034 0.000 2.113 530 I HA -0.281 3.889 4.170 0.000 0.000 0.238 530 I C 2.669 178.632 176.117 -0.256 0.000 1.070 530 I CA 1.697 62.899 61.300 -0.163 0.000 1.332 530 I CB -1.492 36.387 38.000 -0.202 0.000 1.044 530 I HN 0.372 nan 8.210 nan 0.000 0.402 531 R N 0.883 121.304 120.500 -0.133 0.000 2.091 531 R HA -0.174 4.166 4.340 0.000 0.000 0.238 531 R C 2.476 178.743 176.300 -0.056 0.000 1.136 531 R CA 1.361 57.437 56.100 -0.041 0.000 0.959 531 R CB 0.004 30.433 30.300 0.215 0.000 0.856 531 R HN 0.328 nan 8.270 nan 0.000 0.437 532 R N 0.684 121.148 120.500 -0.061 0.000 2.056 532 R HA -0.132 4.208 4.340 0.000 0.000 0.227 532 R C 2.357 178.573 176.300 -0.140 0.000 1.149 532 R CA 1.618 57.670 56.100 -0.079 0.000 0.937 532 R CB -0.646 29.618 30.300 -0.060 0.000 0.835 532 R HN 0.121 nan 8.270 nan 0.000 0.430 533 K N 1.344 121.633 120.400 -0.184 0.000 2.077 533 K HA -0.216 4.104 4.320 0.000 0.000 0.213 533 K C 2.052 178.490 176.600 -0.270 0.000 1.051 533 K CA 1.526 57.638 56.287 -0.292 0.000 0.929 533 K CB -0.637 31.630 32.500 -0.389 0.000 0.715 533 K HN 0.033 nan 8.250 nan 0.000 0.451 534 L N 0.758 121.840 121.223 -0.234 0.000 2.043 534 L HA -0.212 4.128 4.340 0.000 0.000 0.212 534 L C 2.044 178.846 176.870 -0.114 0.000 1.075 534 L CA 2.191 56.922 54.840 -0.181 0.000 0.752 534 L CB -0.815 41.109 42.059 -0.225 0.000 0.891 534 L HN 0.321 nan 8.230 nan 0.000 0.432 535 S N -0.880 114.755 115.700 -0.109 0.000 2.357 535 S HA -0.139 4.331 4.470 0.000 0.000 0.221 535 S C 1.929 176.395 174.600 -0.223 0.000 1.031 535 S CA 1.234 59.360 58.200 -0.124 0.000 0.982 535 S CB -0.538 62.608 63.200 -0.090 0.000 0.853 535 S HN 0.729 nan 8.310 nan 0.000 0.458 536 S N 1.492 117.059 115.700 -0.221 0.000 2.493 536 S HA 0.026 4.496 4.470 0.000 0.000 0.243 536 S C 1.379 175.767 174.600 -0.354 0.000 0.991 536 S CA 0.787 58.825 58.200 -0.269 0.000 0.957 536 S CB -0.442 62.636 63.200 -0.204 0.000 0.756 536 S HN 0.375 nan 8.310 nan 0.000 0.521 537 L N 1.173 122.202 121.223 -0.323 0.000 2.640 537 L HA 0.254 4.594 4.340 0.000 0.000 0.230 537 L C 0.291 176.982 176.870 -0.299 0.000 1.123 537 L CA -0.199 54.471 54.840 -0.283 0.000 0.900 537 L CB 0.070 42.003 42.059 -0.211 0.000 1.146 537 L HN 0.107 nan 8.230 nan 0.000 0.484 538 S N 1.516 116.982 115.700 -0.389 0.000 2.546 538 S HA 0.174 4.644 4.470 0.000 0.000 0.290 538 S C -0.477 173.643 174.600 -0.800 0.000 1.262 538 S CA -0.210 57.743 58.200 -0.412 0.000 1.083 538 S CB -0.518 62.467 63.200 -0.358 0.000 0.859 538 S HN 0.314 nan 8.310 nan 0.000 0.495 539 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 539 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 539 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 539 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758