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 2q07_1_A DATA FIRST_RESID 244 DATA SEQUENCE RYFFERALEC YKPFSDTVLL LPCTARKPYL TSRTHRALRS KVKVNVNEII DATA SEQUENCE ISSPLVVPRE FELLXXXXXX XXXXXXHWSE EEVSFVAGWL KRFIEKGGFR DATA SEQUENCE KVVAHVTGGY RKVVERVEDE VEAEVVYTAE KDVLSDESIE RLKQEIESKG DATA SEQUENCE KVDLYRRILE HXLSYQFGIT WSGKVAGRYP ELELLEGKKR LARVDRIYGX DATA SEQUENCE LDIYEKIAAY LLEKNIYTVE IGDFEVKGTI FAGGVLRADE KIRPNDVVVF DATA SEQUENCE HNSRIFGVGL AAXSGKEXAG SXXGIAINVK RKFS 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 244 R HA 0.000 nan 4.340 nan 0.000 0.208 244 R C 0.000 176.418 176.300 0.197 0.000 0.893 244 R CA 0.000 56.259 56.100 0.265 0.000 0.921 244 R CB 0.000 30.467 30.300 0.278 0.000 0.687 245 Y N 1.411 121.766 120.300 0.092 0.000 2.145 245 Y HA -0.045 4.508 4.550 0.005 0.000 0.286 245 Y C 1.890 177.821 175.900 0.052 0.000 1.145 245 Y CA 1.698 59.838 58.100 0.066 0.000 1.148 245 Y CB -0.313 38.192 38.460 0.075 0.000 0.981 245 Y HN 0.088 nan 8.280 nan 0.000 0.507 246 F N -0.142 119.718 119.950 -0.149 0.000 2.069 246 F HA -0.274 4.255 4.527 0.003 0.000 0.298 246 F C 2.020 177.651 175.800 -0.280 0.000 1.113 246 F CA 1.871 59.737 58.000 -0.223 0.000 1.214 246 F CB -1.156 37.682 39.000 -0.270 0.000 0.978 246 F HN 0.107 nan 8.300 nan 0.000 0.474 247 F N 0.828 120.499 119.950 -0.466 0.000 2.069 247 F HA -0.242 4.287 4.527 0.003 0.000 0.298 247 F C 2.554 177.968 175.800 -0.643 0.000 1.113 247 F CA 1.724 59.248 58.000 -0.794 0.000 1.214 247 F CB -0.481 37.610 39.000 -1.515 0.000 0.978 247 F HN 0.036 nan 8.300 nan 0.000 0.474 248 E N -0.425 119.640 120.200 -0.224 0.000 2.072 248 E HA -0.231 4.122 4.350 0.004 0.000 0.191 248 E C 2.109 178.565 176.600 -0.240 0.000 0.985 248 E CA 0.824 57.153 56.400 -0.118 0.000 0.801 248 E CB -0.130 29.574 29.700 0.007 0.000 0.750 248 E HN 0.100 nan 8.360 nan 0.000 0.452 249 R N 1.154 121.374 120.500 -0.467 0.000 2.073 249 R HA -0.008 4.334 4.340 0.004 0.000 0.229 249 R C 1.944 177.986 176.300 -0.431 0.000 1.120 249 R CA 1.524 57.280 56.100 -0.573 0.000 0.967 249 R CB -0.610 29.002 30.300 -1.147 0.000 0.862 249 R HN 0.119 nan 8.270 nan 0.000 0.436 250 A N 0.477 122.981 122.820 -0.526 0.000 1.930 250 A HA -0.088 4.234 4.320 0.004 0.000 0.217 250 A C 2.036 179.567 177.584 -0.088 0.000 1.175 250 A CA 1.371 52.975 52.037 -0.721 0.000 0.627 250 A CB -0.658 17.478 19.000 -1.441 0.000 0.815 250 A HN 0.356 nan 8.150 nan 0.000 0.443 251 L N 0.831 122.000 121.223 -0.090 0.000 2.083 251 L HA -0.168 4.174 4.340 0.004 0.000 0.209 251 L C 2.395 179.338 176.870 0.122 0.000 1.083 251 L CA 2.626 57.453 54.840 -0.022 0.000 0.752 251 L CB -0.517 41.398 42.059 -0.239 0.000 0.899 251 L HN 0.691 nan 8.230 nan 0.000 0.433 252 E N -2.456 117.773 120.200 0.049 0.000 2.371 252 E HA -0.111 4.242 4.350 0.004 0.000 0.194 252 E C 1.709 178.396 176.600 0.145 0.000 1.012 252 E CA 1.029 57.474 56.400 0.075 0.000 0.860 252 E CB -0.522 29.188 29.700 0.016 0.000 0.811 252 E HN 0.496 nan 8.360 nan 0.000 0.502 253 C N 0.214 119.651 119.300 0.228 0.000 2.799 253 C HA 0.172 4.634 4.460 0.004 0.000 0.267 253 C C 0.399 175.698 174.990 0.515 0.000 1.257 253 C CA -0.822 58.386 59.018 0.316 0.000 1.702 253 C CB -1.403 26.555 27.740 0.364 0.000 1.934 253 C HN 0.412 nan 8.230 nan 0.000 0.594 254 Y N 3.746 124.355 120.300 0.514 0.000 2.605 254 Y HA 0.234 4.787 4.550 0.004 0.000 0.336 254 Y C 0.254 176.388 175.900 0.391 0.000 1.111 254 Y CA -0.012 58.461 58.100 0.622 0.000 1.422 254 Y CB -0.290 38.570 38.460 0.666 0.000 1.193 254 Y HN 0.272 nan 8.280 nan 0.000 0.526 255 K N 8.455 129.050 120.400 0.325 0.000 2.621 255 K HA 0.341 4.663 4.320 0.004 0.000 0.233 255 K C -2.695 173.891 176.600 -0.023 0.000 0.972 255 K CA -1.787 54.512 56.287 0.020 0.000 0.988 255 K CB 1.455 33.981 32.500 0.043 0.000 1.187 255 K HN 0.416 nan 8.250 nan 0.000 0.471 256 P HA 0.007 nan 4.420 nan 0.000 0.271 256 P C -0.171 177.100 177.300 -0.048 0.000 1.233 256 P CA -0.255 62.680 63.100 -0.275 0.000 0.789 256 P CB 0.274 31.694 31.700 -0.467 0.000 0.951 257 F N -2.034 117.932 119.950 0.028 0.000 2.746 257 F HA 0.521 5.051 4.527 0.004 0.000 0.320 257 F C 0.308 176.132 175.800 0.041 0.000 1.097 257 F CA -0.476 57.541 58.000 0.028 0.000 1.195 257 F CB -0.046 38.975 39.000 0.036 0.000 1.056 257 F HN 0.168 nan 8.300 nan 0.000 0.562 258 S N 0.577 116.127 115.700 -0.250 0.000 2.627 258 S HA 0.335 4.807 4.470 0.004 0.000 0.283 258 S C 0.020 174.638 174.600 0.031 0.000 1.127 258 S CA -0.157 57.987 58.200 -0.093 0.000 0.863 258 S CB 1.258 64.315 63.200 -0.238 0.000 1.121 258 S HN 0.331 nan 8.310 nan 0.000 0.479 259 D N 0.857 121.300 120.400 0.071 0.000 2.349 259 D HA 0.140 4.782 4.640 0.004 0.000 0.214 259 D C 0.108 176.539 176.300 0.219 0.000 1.063 259 D CA 0.193 54.267 54.000 0.124 0.000 0.847 259 D CB -0.007 40.826 40.800 0.054 0.000 0.933 259 D HN 0.327 nan 8.370 nan 0.000 0.513 260 T N 0.371 114.999 114.554 0.123 0.000 2.863 260 T HA 0.476 4.829 4.350 0.004 0.000 0.285 260 T C -0.970 173.569 174.700 -0.268 0.000 1.009 260 T CA -0.685 61.398 62.100 -0.028 0.000 0.989 260 T CB 2.767 71.601 68.868 -0.056 0.000 1.004 260 T HN -0.065 nan 8.240 nan 0.000 0.455 261 V N 4.354 123.943 119.914 -0.541 0.000 2.588 261 V HA 0.702 4.824 4.120 0.004 0.000 0.304 261 V C -1.215 174.632 176.094 -0.412 0.000 1.042 261 V CA -0.991 60.859 62.300 -0.751 0.000 0.877 261 V CB 1.577 32.472 31.823 -1.545 0.000 0.996 261 V HN 0.749 nan 8.190 nan 0.000 0.425 262 L N 7.655 128.700 121.223 -0.297 0.000 2.275 262 L HA 0.589 4.931 4.340 0.004 0.000 0.288 262 L C -0.719 176.043 176.870 -0.179 0.000 1.046 262 L CA 0.166 54.882 54.840 -0.206 0.000 0.805 262 L CB 1.069 43.023 42.059 -0.175 0.000 1.193 262 L HN 0.625 nan 8.230 nan 0.000 0.426 263 L N 6.556 127.691 121.223 -0.146 0.000 2.289 263 L HA 0.533 4.875 4.340 0.004 0.000 0.285 263 L C -0.551 176.259 176.870 -0.100 0.000 1.049 263 L CA -0.466 54.307 54.840 -0.112 0.000 0.804 263 L CB 1.189 43.192 42.059 -0.093 0.000 1.195 263 L HN 0.576 nan 8.230 nan 0.000 0.428 264 L N 4.158 125.307 121.223 -0.122 0.000 2.350 264 L HA 0.642 4.984 4.340 0.004 0.000 0.260 264 L C -2.435 174.306 176.870 -0.215 0.000 1.015 264 L CA -1.921 52.821 54.840 -0.163 0.000 0.821 264 L CB 2.840 44.744 42.059 -0.257 0.000 1.370 264 L HN 0.376 nan 8.230 nan 0.000 0.416 265 P HA 0.145 nan 4.420 nan 0.000 0.282 265 P C -0.639 176.529 177.300 -0.220 0.000 1.249 265 P CA -0.615 62.162 63.100 -0.538 0.000 0.806 265 P CB 1.196 32.530 31.700 -0.611 0.000 0.984 266 C N 1.275 120.455 119.300 -0.200 0.000 2.639 266 C HA 0.735 5.198 4.460 0.004 0.000 0.360 266 C C 0.818 175.770 174.990 -0.063 0.000 1.351 266 C CA -0.050 58.787 59.018 -0.302 0.000 2.408 266 C CB -0.521 27.154 27.740 -0.108 0.000 2.517 266 C HN 0.744 nan 8.230 nan 0.000 0.696 267 T N -2.237 112.333 114.554 0.027 0.000 2.887 267 T HA 0.684 5.036 4.350 0.004 0.000 0.292 267 T C 0.673 175.465 174.700 0.153 0.000 1.087 267 T CA -0.109 62.050 62.100 0.099 0.000 1.009 267 T CB 1.422 70.316 68.868 0.044 0.000 1.203 267 T HN 1.310 nan 8.240 nan 0.000 0.518 268 A N 0.571 123.449 122.820 0.097 0.000 1.898 268 A HA 0.104 4.427 4.320 0.004 0.000 0.216 268 A C 1.444 179.056 177.584 0.047 0.000 1.181 268 A CA 0.890 52.968 52.037 0.069 0.000 0.620 268 A CB -0.539 18.490 19.000 0.048 0.000 0.819 268 A HN 0.844 nan 8.150 nan 0.000 0.442 269 R N 0.594 121.119 120.500 0.040 0.000 2.340 269 R HA 0.403 4.745 4.340 0.004 0.000 0.300 269 R C -0.945 175.343 176.300 -0.019 0.000 1.069 269 R CA -0.120 55.984 56.100 0.007 0.000 0.984 269 R CB 0.393 30.700 30.300 0.011 0.000 1.003 269 R HN 0.323 nan 8.270 nan 0.000 0.459 270 K N 4.095 124.438 120.400 -0.096 0.000 2.443 270 K HA 0.459 4.781 4.320 0.004 0.000 0.251 270 K C -2.418 174.084 176.600 -0.163 0.000 0.972 270 K CA -2.009 54.141 56.287 -0.228 0.000 0.833 270 K CB 1.864 34.141 32.500 -0.371 0.000 1.317 270 K HN 0.553 nan 8.250 nan 0.000 0.441 271 P HA -0.013 nan 4.420 nan 0.000 0.271 271 P C 0.068 177.288 177.300 -0.133 0.000 1.216 271 P CA 0.152 63.107 63.100 -0.242 0.000 0.776 271 P CB 0.347 31.982 31.700 -0.108 0.000 0.881 272 Y N 0.989 121.258 120.300 -0.051 0.000 2.173 272 Y HA -0.254 4.299 4.550 0.004 0.000 0.282 272 Y C 2.374 178.155 175.900 -0.198 0.000 1.192 272 Y CA 0.482 58.448 58.100 -0.223 0.000 1.176 272 Y CB -0.695 37.592 38.460 -0.289 0.000 0.969 272 Y HN 0.203 nan 8.280 nan 0.000 0.519 273 L N 0.492 121.820 121.223 0.176 0.000 2.265 273 L HA -0.145 4.197 4.340 0.004 0.000 0.215 273 L C 2.318 179.258 176.870 0.117 0.000 1.117 273 L CA 2.286 57.210 54.840 0.140 0.000 0.782 273 L CB -0.819 41.215 42.059 -0.043 0.000 0.914 273 L HN 0.394 nan 8.230 nan 0.000 0.441 274 T N -4.000 110.647 114.554 0.155 0.000 3.107 274 T HA 0.117 4.470 4.350 0.004 0.000 0.249 274 T C 0.916 175.663 174.700 0.079 0.000 1.096 274 T CA 0.240 62.419 62.100 0.132 0.000 1.012 274 T CB -0.662 68.291 68.868 0.142 0.000 0.977 274 T HN 0.427 nan 8.240 nan 0.000 0.527 275 S N 0.570 116.303 115.700 0.054 0.000 2.585 275 S HA 0.334 4.807 4.470 0.004 0.000 0.273 275 S C 1.235 175.881 174.600 0.076 0.000 1.339 275 S CA -0.874 57.352 58.200 0.043 0.000 1.028 275 S CB 1.248 64.443 63.200 -0.008 0.000 0.906 275 S HN 0.374 nan 8.310 nan 0.000 0.528 276 R N 0.734 121.274 120.500 0.067 0.000 2.081 276 R HA -0.086 4.256 4.340 0.004 0.000 0.235 276 R C 2.260 178.614 176.300 0.091 0.000 1.131 276 R CA 2.024 58.165 56.100 0.069 0.000 0.960 276 R CB -1.018 29.314 30.300 0.054 0.000 0.856 276 R HN 0.830 nan 8.270 nan 0.000 0.436 277 T N -0.454 114.169 114.554 0.115 0.000 2.674 277 T HA -0.159 4.194 4.350 0.004 0.000 0.265 277 T C 1.568 176.380 174.700 0.187 0.000 1.039 277 T CA 1.276 63.463 62.100 0.145 0.000 1.150 277 T CB -0.378 68.594 68.868 0.174 0.000 0.864 277 T HN 0.464 nan 8.240 nan 0.000 0.427 278 H N 0.649 119.736 119.070 0.030 0.000 2.353 278 H HA 0.018 4.576 4.556 0.004 0.000 0.300 278 H C 2.777 178.109 175.328 0.007 0.000 1.090 278 H CA 1.006 57.064 56.048 0.017 0.000 1.327 278 H CB 0.080 29.865 29.762 0.038 0.000 1.383 278 H HN 0.224 nan 8.280 nan 0.000 0.508 279 R N 0.469 121.056 120.500 0.145 0.000 2.081 279 R HA -0.087 4.255 4.340 0.004 0.000 0.235 279 R C 2.643 178.966 176.300 0.040 0.000 1.131 279 R CA 0.937 57.081 56.100 0.073 0.000 0.960 279 R CB -0.199 30.142 30.300 0.067 0.000 0.856 279 R HN 0.223 nan 8.270 nan 0.000 0.436 280 A N 1.226 124.074 122.820 0.046 0.000 1.877 280 A HA -0.160 4.162 4.320 0.004 0.000 0.216 280 A C 2.170 179.756 177.584 0.004 0.000 1.186 280 A CA 1.134 53.187 52.037 0.026 0.000 0.620 280 A CB -0.595 18.426 19.000 0.036 0.000 0.822 280 A HN 0.212 nan 8.150 nan 0.000 0.443 281 L N -1.027 120.193 121.223 -0.006 0.000 1.989 281 L HA -0.204 4.139 4.340 0.004 0.000 0.211 281 L C 2.807 179.634 176.870 -0.072 0.000 1.071 281 L CA 1.678 56.484 54.840 -0.056 0.000 0.749 281 L CB -0.340 41.655 42.059 -0.106 0.000 0.890 281 L HN 0.356 nan 8.230 nan 0.000 0.431 282 R N -1.251 119.213 120.500 -0.061 0.000 2.285 282 R HA -0.120 4.222 4.340 0.004 0.000 0.213 282 R C 2.376 178.648 176.300 -0.046 0.000 1.068 282 R CA 1.019 57.083 56.100 -0.061 0.000 1.004 282 R CB -0.185 30.085 30.300 -0.050 0.000 0.873 282 R HN 0.268 nan 8.270 nan 0.000 0.467 283 S N 0.363 116.045 115.700 -0.030 0.000 2.425 283 S HA -0.023 4.450 4.470 0.004 0.000 0.225 283 S C 1.406 175.990 174.600 -0.026 0.000 1.024 283 S CA 0.915 59.102 58.200 -0.022 0.000 0.951 283 S CB 0.257 63.452 63.200 -0.007 0.000 0.796 283 S HN 0.039 nan 8.310 nan 0.000 0.498 284 K N 0.449 120.830 120.400 -0.032 0.000 2.379 284 K HA 0.374 4.696 4.320 0.004 0.000 0.194 284 K C -0.303 176.270 176.600 -0.046 0.000 1.031 284 K CA 0.097 56.365 56.287 -0.032 0.000 1.037 284 K CB 0.936 33.421 32.500 -0.026 0.000 0.824 284 K HN 0.230 nan 8.250 nan 0.000 0.516 285 V N 0.496 120.373 119.914 -0.061 0.000 2.752 285 V HA 0.272 4.394 4.120 0.004 0.000 0.302 285 V C -1.620 174.432 176.094 -0.069 0.000 1.133 285 V CA -1.170 61.088 62.300 -0.070 0.000 0.919 285 V CB 1.829 33.593 31.823 -0.099 0.000 1.026 285 V HN 0.024 nan 8.190 nan 0.000 0.429 286 K N 4.965 125.330 120.400 -0.057 0.000 2.378 286 K HA 0.444 4.766 4.320 0.004 0.000 0.288 286 K C -0.814 175.754 176.600 -0.053 0.000 1.057 286 K CA -0.231 56.023 56.287 -0.054 0.000 0.971 286 K CB 0.906 33.379 32.500 -0.044 0.000 0.975 286 K HN 0.606 nan 8.250 nan 0.000 0.475 287 V N 5.813 125.694 119.914 -0.055 0.000 2.334 287 V HA 0.103 4.225 4.120 0.004 0.000 0.267 287 V C 0.074 176.173 176.094 0.009 0.000 1.040 287 V CA -0.526 61.750 62.300 -0.041 0.000 0.866 287 V CB 0.870 32.658 31.823 -0.058 0.000 1.019 287 V HN 0.769 nan 8.190 nan 0.000 0.468 288 N N 3.212 121.935 118.700 0.039 0.000 2.338 288 N HA 0.209 4.952 4.740 0.004 0.000 0.251 288 N C -0.306 175.344 175.510 0.234 0.000 1.199 288 N CA 0.163 53.287 53.050 0.124 0.000 0.879 288 N CB 1.677 40.207 38.487 0.071 0.000 1.159 288 N HN 0.620 nan 8.380 nan 0.000 0.514 289 V N -2.875 117.122 119.914 0.138 0.000 3.126 289 V HA 0.569 4.691 4.120 0.004 0.000 0.314 289 V C 0.247 176.267 176.094 -0.123 0.000 1.138 289 V CA -1.185 61.104 62.300 -0.018 0.000 1.034 289 V CB 1.871 33.641 31.823 -0.088 0.000 1.075 289 V HN -0.078 nan 8.190 nan 0.000 0.442 290 N N 1.213 119.661 118.700 -0.421 0.000 2.453 290 N HA 0.281 5.024 4.740 0.004 0.000 0.253 290 N C -0.524 174.874 175.510 -0.185 0.000 1.252 290 N CA 0.159 52.998 53.050 -0.351 0.000 0.917 290 N CB 0.770 39.086 38.487 -0.285 0.000 1.117 290 N HN 0.805 nan 8.380 nan 0.000 0.442 291 E N 0.886 121.043 120.200 -0.071 0.000 2.266 291 E HA 0.539 4.892 4.350 0.004 0.000 0.268 291 E C -0.716 175.853 176.600 -0.053 0.000 0.879 291 E CA -0.485 55.870 56.400 -0.075 0.000 0.762 291 E CB 2.158 31.840 29.700 -0.030 0.000 1.199 291 E HN 0.387 nan 8.360 nan 0.000 0.422 292 I N 3.159 123.679 120.570 -0.083 0.000 2.499 292 I HA 0.316 4.489 4.170 0.004 0.000 0.288 292 I C -1.036 175.052 176.117 -0.049 0.000 1.048 292 I CA -0.899 60.356 61.300 -0.074 0.000 1.062 292 I CB 1.469 39.416 38.000 -0.087 0.000 1.238 292 I HN 0.361 nan 8.210 nan 0.000 0.426 293 I N 7.057 127.611 120.570 -0.026 0.000 2.325 293 I HA 0.290 4.463 4.170 0.004 0.000 0.291 293 I C 0.140 176.246 176.117 -0.019 0.000 1.019 293 I CA 0.034 61.284 61.300 -0.082 0.000 1.302 293 I CB 0.768 38.602 38.000 -0.277 0.000 1.401 293 I HN 0.305 nan 8.210 nan 0.000 0.485 294 I N 5.558 126.147 120.570 0.031 0.000 2.371 294 I HA 0.328 4.501 4.170 0.004 0.000 0.290 294 I C 0.598 176.940 176.117 0.375 0.000 1.028 294 I CA 0.358 61.801 61.300 0.239 0.000 1.345 294 I CB 1.010 39.215 38.000 0.341 0.000 1.407 294 I HN 0.638 nan 8.210 nan 0.000 0.501 295 S N 3.792 119.738 115.700 0.410 0.000 2.998 295 S HA 0.657 5.130 4.470 0.004 0.000 0.321 295 S C -1.173 173.648 174.600 0.369 0.000 1.171 295 S CA -0.486 57.941 58.200 0.379 0.000 0.882 295 S CB 1.992 65.341 63.200 0.250 0.000 1.301 295 S HN 0.551 nan 8.310 nan 0.000 0.629 296 S N 0.766 116.578 115.700 0.186 0.000 2.614 296 S HA 0.617 5.089 4.470 0.004 0.000 0.275 296 S C -2.483 172.170 174.600 0.089 0.000 1.161 296 S CA -0.956 57.315 58.200 0.118 0.000 0.969 296 S CB 1.247 64.313 63.200 -0.223 0.000 1.059 296 S HN 0.556 nan 8.310 nan 0.000 0.482 297 P HA 0.299 nan 4.420 nan 0.000 0.249 297 P C -0.373 177.274 177.300 0.578 0.000 1.229 297 P CA 0.065 63.404 63.100 0.399 0.000 0.788 297 P CB 0.071 31.977 31.700 0.344 0.000 1.072 298 L N 0.094 121.532 121.223 0.358 0.000 2.349 298 L HA 0.235 4.578 4.340 0.004 0.000 0.275 298 L C -0.044 177.098 176.870 0.452 0.000 1.115 298 L CA -0.700 54.349 54.840 0.349 0.000 0.820 298 L CB 1.277 43.364 42.059 0.047 0.000 1.135 298 L HN -0.298 nan 8.230 nan 0.000 0.445 299 V N 4.518 124.813 119.914 0.635 0.000 2.398 299 V HA 0.373 4.495 4.120 0.004 0.000 0.286 299 V C -0.109 176.192 176.094 0.344 0.000 1.026 299 V CA -0.524 62.069 62.300 0.487 0.000 0.868 299 V CB 1.958 34.135 31.823 0.590 0.000 0.982 299 V HN 0.427 nan 8.190 nan 0.000 0.443 300 V N 7.289 127.300 119.914 0.162 0.000 2.409 300 V HA 0.369 4.492 4.120 0.004 0.000 0.290 300 V C -2.555 173.525 176.094 -0.023 0.000 1.017 300 V CA -1.967 60.409 62.300 0.126 0.000 0.841 300 V CB 1.924 33.935 31.823 0.313 0.000 1.003 300 V HN 0.689 nan 8.190 nan 0.000 0.426 301 P HA 0.199 nan 4.420 nan 0.000 0.271 301 P C 0.782 178.081 177.300 -0.003 0.000 1.216 301 P CA -0.217 62.751 63.100 -0.220 0.000 0.776 301 P CB 0.770 32.178 31.700 -0.485 0.000 0.881 302 R N 2.884 123.394 120.500 0.018 0.000 2.154 302 R HA -0.247 4.096 4.340 0.004 0.000 0.248 302 R C 1.193 177.500 176.300 0.011 0.000 1.155 302 R CA 1.942 58.088 56.100 0.077 0.000 0.979 302 R CB -0.386 29.967 30.300 0.087 0.000 0.869 302 R HN 0.407 nan 8.270 nan 0.000 0.452 303 E N -0.857 119.230 120.200 -0.189 0.000 2.338 303 E HA -0.123 4.229 4.350 0.004 0.000 0.197 303 E C 0.626 176.972 176.600 -0.423 0.000 1.007 303 E CA 1.076 57.218 56.400 -0.430 0.000 0.849 303 E CB 0.019 29.096 29.700 -1.039 0.000 0.774 303 E HN 0.483 nan 8.360 nan 0.000 0.506 304 F N -0.078 119.908 119.950 0.060 0.000 2.661 304 F HA 0.173 4.703 4.527 0.005 0.000 0.306 304 F C 1.510 177.348 175.800 0.065 0.000 1.094 304 F CA -0.314 57.733 58.000 0.078 0.000 1.254 304 F CB 0.235 39.313 39.000 0.130 0.000 1.040 304 F HN 0.004 nan 8.300 nan 0.000 0.562 305 E N 0.323 120.636 120.200 0.189 0.000 2.515 305 E HA -0.139 4.213 4.350 0.004 0.000 0.201 305 E C 1.294 177.883 176.600 -0.017 0.000 1.071 305 E CA 0.924 57.387 56.400 0.105 0.000 0.880 305 E CB -0.031 29.773 29.700 0.174 0.000 0.828 305 E HN 0.337 nan 8.360 nan 0.000 0.540 306 L N 0.547 121.770 121.223 -0.000 0.000 2.664 306 L HA 0.329 4.671 4.340 0.004 0.000 0.233 306 L C 0.630 177.445 176.870 -0.092 0.000 1.113 306 L CA 0.230 55.023 54.840 -0.079 0.000 0.896 306 L CB 0.138 42.146 42.059 -0.084 0.000 1.163 306 L HN 0.184 nan 8.230 nan 0.000 0.497 321 W N 2.875 124.043 121.300 -0.220 0.000 6.544 321 W HA -0.210 4.452 4.660 0.004 0.000 0.423 321 W C 0.606 177.011 176.519 -0.189 0.000 1.688 321 W CA 0.898 58.135 57.345 -0.179 0.000 1.082 321 W CB -1.452 27.934 29.460 -0.122 0.000 2.917 321 W HN 0.554 nan 8.180 nan 0.000 1.481 322 S N -0.929 114.684 115.700 -0.144 0.000 2.617 322 S HA 0.163 4.636 4.470 0.004 0.000 0.259 322 S C 1.283 175.922 174.600 0.066 0.000 1.301 322 S CA -0.087 58.058 58.200 -0.092 0.000 0.984 322 S CB 1.325 64.408 63.200 -0.195 0.000 0.954 322 S HN 0.307 nan 8.310 nan 0.000 0.572 323 E N 1.289 121.530 120.200 0.069 0.000 2.058 323 E HA -0.177 4.175 4.350 0.004 0.000 0.194 323 E C 1.954 178.610 176.600 0.092 0.000 0.997 323 E CA 1.831 58.277 56.400 0.077 0.000 0.801 323 E CB -0.507 29.229 29.700 0.061 0.000 0.746 323 E HN 0.801 nan 8.360 nan 0.000 0.450 324 E N 0.748 120.995 120.200 0.079 0.000 2.110 324 E HA -0.177 4.176 4.350 0.004 0.000 0.193 324 E C 1.974 178.668 176.600 0.157 0.000 0.988 324 E CA 1.194 57.652 56.400 0.096 0.000 0.804 324 E CB -0.173 29.559 29.700 0.054 0.000 0.745 324 E HN 0.350 nan 8.360 nan 0.000 0.458 325 E N 0.393 120.681 120.200 0.146 0.000 2.046 325 E HA -0.127 4.225 4.350 0.004 0.000 0.190 325 E C 1.941 178.784 176.600 0.405 0.000 0.982 325 E CA 0.899 57.439 56.400 0.233 0.000 0.800 325 E CB 0.148 29.907 29.700 0.100 0.000 0.756 325 E HN 0.087 nan 8.360 nan 0.000 0.449 326 V N 0.568 120.692 119.914 0.350 0.000 2.343 326 V HA -0.245 3.878 4.120 0.004 0.000 0.247 326 V C 2.462 178.659 176.094 0.171 0.000 1.051 326 V CA 1.880 64.327 62.300 0.244 0.000 1.036 326 V CB -0.466 31.410 31.823 0.090 0.000 0.654 326 V HN 0.321 nan 8.190 nan 0.000 0.451 327 S N -0.646 115.149 115.700 0.159 0.000 2.359 327 S HA -0.239 4.234 4.470 0.004 0.000 0.224 327 S C 1.939 176.626 174.600 0.145 0.000 1.035 327 S CA 2.083 60.352 58.200 0.116 0.000 1.018 327 S CB -0.444 62.819 63.200 0.106 0.000 0.876 327 S HN 0.561 nan 8.310 nan 0.000 0.448 328 F N 1.960 121.970 119.950 0.099 0.000 2.102 328 F HA -0.033 4.497 4.527 0.003 0.000 0.298 328 F C 2.120 178.036 175.800 0.194 0.000 1.105 328 F CA 1.590 59.668 58.000 0.131 0.000 1.239 328 F CB -0.543 38.570 39.000 0.189 0.000 0.991 328 F HN 0.074 nan 8.300 nan 0.000 0.474 329 V N 0.414 120.533 119.914 0.342 0.000 2.427 329 V HA -0.261 3.862 4.120 0.004 0.000 0.248 329 V C 2.710 178.876 176.094 0.121 0.000 1.051 329 V CA 1.593 64.071 62.300 0.296 0.000 1.048 329 V CB -1.576 30.543 31.823 0.494 0.000 0.666 329 V HN 0.469 nan 8.190 nan 0.000 0.456 330 A N 0.750 123.607 122.820 0.062 0.000 1.902 330 A HA -0.095 4.227 4.320 0.004 0.000 0.217 330 A C 2.444 179.975 177.584 -0.087 0.000 1.181 330 A CA 1.954 53.991 52.037 -0.001 0.000 0.623 330 A CB -1.272 17.721 19.000 -0.013 0.000 0.818 330 A HN 0.514 nan 8.150 nan 0.000 0.443 331 G N -1.427 107.250 108.800 -0.204 0.000 2.491 331 G HA2 -0.286 3.676 3.960 0.004 0.000 0.218 331 G HA3 -0.286 3.676 3.960 0.004 0.000 0.218 331 G C 1.434 176.008 174.900 -0.543 0.000 1.180 331 G CA 1.050 45.904 45.100 -0.411 0.000 0.774 331 G HN 0.672 nan 8.290 nan 0.000 0.562 332 W N -0.049 120.991 121.300 -0.434 0.000 2.409 332 W HA 0.150 4.812 4.660 0.003 0.000 0.299 332 W C 2.422 178.864 176.519 -0.129 0.000 1.203 332 W CA 0.205 57.255 57.345 -0.491 0.000 1.298 332 W CB -0.376 28.514 29.460 -0.950 0.000 1.127 332 W HN 0.196 nan 8.180 nan 0.000 0.528 333 L N 1.637 122.986 121.223 0.209 0.000 2.042 333 L HA -0.202 4.140 4.340 0.004 0.000 0.210 333 L C 2.340 179.332 176.870 0.203 0.000 1.076 333 L CA 2.081 57.084 54.840 0.272 0.000 0.749 333 L CB -1.009 41.158 42.059 0.179 0.000 0.893 333 L HN -0.036 nan 8.230 nan 0.000 0.432 334 K N -0.727 119.712 120.400 0.065 0.000 2.063 334 K HA -0.201 4.121 4.320 0.004 0.000 0.208 334 K C 2.236 178.858 176.600 0.036 0.000 1.048 334 K CA 1.534 57.840 56.287 0.032 0.000 0.928 334 K CB -0.112 32.357 32.500 -0.051 0.000 0.713 334 K HN 0.351 nan 8.250 nan 0.000 0.442 335 R N -0.541 119.928 120.500 -0.052 0.000 2.091 335 R HA -0.137 4.205 4.340 0.004 0.000 0.238 335 R C 2.326 178.630 176.300 0.007 0.000 1.136 335 R CA 1.847 57.882 56.100 -0.109 0.000 0.959 335 R CB -0.480 29.658 30.300 -0.270 0.000 0.856 335 R HN 0.244 nan 8.270 nan 0.000 0.437 336 F N 0.746 120.807 119.950 0.184 0.000 2.186 336 F HA -0.106 4.423 4.527 0.004 0.000 0.299 336 F C 2.348 178.409 175.800 0.435 0.000 1.090 336 F CA 0.876 59.047 58.000 0.285 0.000 1.307 336 F CB -0.165 38.931 39.000 0.160 0.000 1.019 336 F HN -0.075 nan 8.300 nan 0.000 0.489 337 I N -0.071 120.811 120.570 0.519 0.000 2.179 337 I HA -0.261 3.912 4.170 0.004 0.000 0.242 337 I C 2.164 178.493 176.117 0.353 0.000 1.088 337 I CA 1.521 63.138 61.300 0.528 0.000 1.357 337 I CB -0.406 37.777 38.000 0.305 0.000 1.051 337 I HN 0.179 nan 8.210 nan 0.000 0.409 338 E N 0.513 120.830 120.200 0.194 0.000 2.107 338 E HA -0.250 4.102 4.350 0.004 0.000 0.191 338 E C 2.024 178.649 176.600 0.042 0.000 0.982 338 E CA 0.846 57.296 56.400 0.084 0.000 0.809 338 E CB 0.013 29.734 29.700 0.035 0.000 0.756 338 E HN 0.197 nan 8.360 nan 0.000 0.459 339 K N 0.985 121.442 120.400 0.095 0.000 2.097 339 K HA -0.077 4.245 4.320 0.004 0.000 0.205 339 K C 1.911 178.492 176.600 -0.031 0.000 1.050 339 K CA 1.538 57.870 56.287 0.076 0.000 0.938 339 K CB -0.581 32.031 32.500 0.187 0.000 0.718 339 K HN 0.119 nan 8.250 nan 0.000 0.442 340 G N -0.672 108.082 108.800 -0.077 0.000 2.534 340 G HA2 -0.010 3.953 3.960 0.004 0.000 0.217 340 G HA3 -0.010 3.953 3.960 0.004 0.000 0.217 340 G C 0.939 175.309 174.900 -0.884 0.000 1.128 340 G CA 0.473 45.147 45.100 -0.711 0.000 0.784 340 G HN 0.637 nan 8.290 nan 0.000 0.542 341 G N -0.441 108.091 108.800 -0.445 0.000 2.249 341 G HA2 -0.288 3.674 3.960 0.004 0.000 0.273 341 G HA3 -0.288 3.674 3.960 0.004 0.000 0.273 341 G C 0.196 174.935 174.900 -0.268 0.000 1.036 341 G CA -0.007 44.928 45.100 -0.277 0.000 0.824 341 G HN 0.389 nan 8.290 nan 0.000 0.504 342 F N -0.753 119.193 119.950 -0.006 0.000 2.506 342 F HA 0.345 4.874 4.527 0.004 0.000 0.351 342 F C 1.969 177.758 175.800 -0.019 0.000 1.136 342 F CA 0.183 58.169 58.000 -0.023 0.000 1.298 342 F CB 0.606 39.595 39.000 -0.017 0.000 1.145 342 F HN 0.228 nan 8.300 nan 0.000 0.593 343 R N 0.770 121.369 120.500 0.165 0.000 2.254 343 R HA 0.213 4.555 4.340 0.004 0.000 0.195 343 R C 0.086 176.427 176.300 0.067 0.000 0.957 343 R CA 0.285 56.434 56.100 0.082 0.000 1.024 343 R CB 0.351 30.679 30.300 0.047 0.000 0.952 343 R HN 0.409 nan 8.270 nan 0.000 0.484 344 K N 1.064 121.509 120.400 0.076 0.000 2.525 344 K HA 0.300 4.622 4.320 0.004 0.000 0.254 344 K C -1.824 174.744 176.600 -0.053 0.000 0.934 344 K CA -0.716 55.574 56.287 0.006 0.000 0.802 344 K CB 2.879 35.370 32.500 -0.015 0.000 1.295 344 K HN -0.039 nan 8.250 nan 0.000 0.433 345 V N 3.756 123.613 119.914 -0.095 0.000 2.378 345 V HA 0.318 4.440 4.120 0.004 0.000 0.288 345 V C -0.394 175.581 176.094 -0.198 0.000 1.016 345 V CA -0.923 61.277 62.300 -0.167 0.000 0.840 345 V CB 1.676 33.417 31.823 -0.137 0.000 0.994 345 V HN 0.463 nan 8.190 nan 0.000 0.431 346 V N 4.698 124.493 119.914 -0.198 0.000 2.318 346 V HA 0.509 4.632 4.120 0.004 0.000 0.271 346 V C 0.749 176.736 176.094 -0.177 0.000 1.030 346 V CA -0.451 61.742 62.300 -0.178 0.000 0.844 346 V CB 1.338 33.084 31.823 -0.128 0.000 1.015 346 V HN 0.935 nan 8.190 nan 0.000 0.460 347 A N 3.489 126.156 122.820 -0.255 0.000 2.666 347 A HA 0.331 4.654 4.320 0.004 0.000 0.312 347 A C 0.118 177.668 177.584 -0.056 0.000 1.471 347 A CA -0.154 51.765 52.037 -0.197 0.000 1.134 347 A CB -0.713 18.071 19.000 -0.359 0.000 1.129 347 A HN 0.922 nan 8.150 nan 0.000 0.539 348 H N 2.244 121.241 119.070 -0.121 0.000 2.588 348 H HA 0.468 5.026 4.556 0.004 0.000 0.223 348 H C -0.253 175.019 175.328 -0.093 0.000 1.804 348 H CA 0.295 56.288 56.048 -0.092 0.000 1.269 348 H CB -0.171 29.521 29.762 -0.117 0.000 1.670 348 H HN 0.535 nan 8.280 nan 0.000 0.539 349 V N 0.116 119.938 119.914 -0.154 0.000 3.206 349 V HA 0.757 4.879 4.120 0.004 0.000 0.305 349 V C -0.150 175.920 176.094 -0.040 0.000 1.257 349 V CA -0.491 61.728 62.300 -0.135 0.000 1.057 349 V CB 1.848 33.610 31.823 -0.101 0.000 1.075 349 V HN 0.485 nan 8.190 nan 0.000 0.443 350 T N -2.053 112.520 114.554 0.032 0.000 2.864 350 T HA 0.889 5.242 4.350 0.004 0.000 0.289 350 T C 0.750 175.540 174.700 0.151 0.000 1.082 350 T CA 0.259 62.399 62.100 0.066 0.000 1.009 350 T CB 1.091 69.976 68.868 0.027 0.000 1.234 350 T HN 2.750 nan 8.240 nan 0.000 0.526 351 G N 0.710 109.556 108.800 0.076 0.000 2.614 351 G HA2 -0.160 3.803 3.960 0.004 0.000 0.303 351 G HA3 -0.160 3.803 3.960 0.004 0.000 0.303 351 G C 1.281 176.167 174.900 -0.023 0.000 1.270 351 G CA 0.790 45.926 45.100 0.060 0.000 0.988 351 G HN 1.899 nan 8.290 nan 0.000 0.551 352 G N -1.195 107.570 108.800 -0.059 0.000 2.550 352 G HA2 -0.210 3.752 3.960 0.004 0.000 0.222 352 G HA3 -0.210 3.752 3.960 0.004 0.000 0.222 352 G C 1.557 175.873 174.900 -0.973 0.000 1.113 352 G CA 2.091 46.907 45.100 -0.474 0.000 0.748 352 G HN 0.728 nan 8.290 nan 0.000 0.585 353 Y N 0.198 120.216 120.300 -0.470 0.000 2.242 353 Y HA -0.006 4.546 4.550 0.004 0.000 0.291 353 Y C 3.100 178.833 175.900 -0.279 0.000 1.137 353 Y CA 1.295 59.150 58.100 -0.407 0.000 1.181 353 Y CB -0.115 38.291 38.460 -0.090 0.000 0.989 353 Y HN 0.052 nan 8.280 nan 0.000 0.527 354 R N 0.369 120.863 120.500 -0.011 0.000 2.120 354 R HA -0.143 4.199 4.340 0.004 0.000 0.234 354 R C 2.046 178.310 176.300 -0.061 0.000 1.123 354 R CA 1.263 57.380 56.100 0.028 0.000 0.975 354 R CB -0.192 30.104 30.300 -0.007 0.000 0.866 354 R HN 0.363 nan 8.270 nan 0.000 0.446 355 K N 0.137 120.428 120.400 -0.182 0.000 2.097 355 K HA -0.104 4.219 4.320 0.004 0.000 0.206 355 K C 2.064 178.553 176.600 -0.184 0.000 1.049 355 K CA 1.253 57.430 56.287 -0.183 0.000 0.933 355 K CB -0.086 32.281 32.500 -0.223 0.000 0.717 355 K HN -0.001 nan 8.250 nan 0.000 0.442 356 V N 1.027 120.757 119.914 -0.307 0.000 2.261 356 V HA -0.234 3.888 4.120 0.004 0.000 0.246 356 V C 2.289 178.340 176.094 -0.072 0.000 1.047 356 V CA 1.592 63.754 62.300 -0.230 0.000 1.015 356 V CB -0.314 31.301 31.823 -0.346 0.000 0.642 356 V HN 0.078 nan 8.190 nan 0.000 0.446 357 V N -0.271 119.632 119.914 -0.019 0.000 2.343 357 V HA -0.290 3.833 4.120 0.004 0.000 0.247 357 V C 2.375 178.529 176.094 0.099 0.000 1.051 357 V CA 2.112 64.446 62.300 0.057 0.000 1.036 357 V CB -0.765 31.125 31.823 0.111 0.000 0.654 357 V HN 0.606 nan 8.190 nan 0.000 0.451 358 E N -0.305 119.957 120.200 0.103 0.000 2.118 358 E HA -0.223 4.129 4.350 0.004 0.000 0.195 358 E C 2.520 179.141 176.600 0.036 0.000 0.992 358 E CA 0.961 57.410 56.400 0.082 0.000 0.804 358 E CB -0.126 29.566 29.700 -0.013 0.000 0.741 358 E HN 0.402 nan 8.360 nan 0.000 0.458 359 R N 0.189 120.692 120.500 0.004 0.000 2.081 359 R HA -0.099 4.244 4.340 0.004 0.000 0.235 359 R C 2.333 178.634 176.300 0.003 0.000 1.131 359 R CA 0.877 56.975 56.100 -0.004 0.000 0.960 359 R CB -0.734 29.555 30.300 -0.018 0.000 0.856 359 R HN 0.159 nan 8.270 nan 0.000 0.436 360 V N 0.998 120.918 119.914 0.011 0.000 2.453 360 V HA -0.158 3.965 4.120 0.004 0.000 0.247 360 V C 2.426 178.533 176.094 0.023 0.000 1.048 360 V CA 1.516 63.823 62.300 0.012 0.000 1.049 360 V CB -0.508 31.327 31.823 0.020 0.000 0.672 360 V HN 0.369 nan 8.190 nan 0.000 0.457 361 E N 0.600 120.826 120.200 0.043 0.000 2.114 361 E HA -0.323 4.030 4.350 0.004 0.000 0.199 361 E C 1.613 178.235 176.600 0.037 0.000 1.008 361 E CA 1.910 58.340 56.400 0.051 0.000 0.810 361 E CB -0.134 29.633 29.700 0.111 0.000 0.739 361 E HN 0.609 nan 8.360 nan 0.000 0.456 362 D N -0.089 120.329 120.400 0.030 0.000 2.378 362 D HA -0.098 4.545 4.640 0.004 0.000 0.222 362 D C 0.849 177.154 176.300 0.008 0.000 0.980 362 D CA 0.801 54.812 54.000 0.017 0.000 0.907 362 D CB 0.046 40.853 40.800 0.011 0.000 0.899 362 D HN 0.468 nan 8.370 nan 0.000 0.527 363 E N 0.020 120.223 120.200 0.005 0.000 2.511 363 E HA 0.086 4.439 4.350 0.004 0.000 0.209 363 E C 0.598 177.198 176.600 0.000 0.000 0.986 363 E CA -0.064 56.333 56.400 -0.004 0.000 0.974 363 E CB 1.421 31.110 29.700 -0.017 0.000 1.030 363 E HN 0.085 nan 8.360 nan 0.000 0.490 364 V N -1.427 118.494 119.914 0.012 0.000 2.769 364 V HA 0.299 4.421 4.120 0.004 0.000 0.312 364 V C 0.743 176.849 176.094 0.020 0.000 1.058 364 V CA -0.713 61.599 62.300 0.020 0.000 0.952 364 V CB 2.037 33.882 31.823 0.037 0.000 1.019 364 V HN -0.058 nan 8.190 nan 0.000 0.445 365 E N 2.134 122.347 120.200 0.022 0.000 2.216 365 E HA 0.157 4.510 4.350 0.004 0.000 0.192 365 E C 1.248 177.862 176.600 0.024 0.000 0.988 365 E CA 0.932 57.343 56.400 0.019 0.000 0.834 365 E CB 0.100 29.808 29.700 0.014 0.000 0.772 365 E HN 0.969 nan 8.360 nan 0.000 0.479 366 A N 2.243 125.085 122.820 0.037 0.000 2.507 366 A HA -0.054 4.269 4.320 0.004 0.000 0.235 366 A C 0.071 177.667 177.584 0.019 0.000 1.070 366 A CA 0.030 52.092 52.037 0.041 0.000 0.768 366 A CB 0.108 19.151 19.000 0.072 0.000 1.011 366 A HN 0.072 nan 8.150 nan 0.000 0.502 367 E N 0.238 120.444 120.200 0.010 0.000 2.338 367 E HA 0.421 4.773 4.350 0.004 0.000 0.272 367 E C -1.073 175.507 176.600 -0.034 0.000 1.029 367 E CA -0.510 55.888 56.400 -0.003 0.000 0.872 367 E CB 1.092 30.790 29.700 -0.004 0.000 1.015 367 E HN 0.276 nan 8.360 nan 0.000 0.417 368 V N 3.203 123.089 119.914 -0.047 0.000 2.444 368 V HA 0.285 4.407 4.120 0.004 0.000 0.294 368 V C -0.122 175.862 176.094 -0.183 0.000 1.022 368 V CA -0.872 61.341 62.300 -0.144 0.000 0.850 368 V CB 1.329 33.071 31.823 -0.136 0.000 0.992 368 V HN 0.554 nan 8.190 nan 0.000 0.426 369 V N 2.241 121.992 119.914 -0.272 0.000 2.628 369 V HA 0.710 4.833 4.120 0.004 0.000 0.306 369 V C -1.335 174.536 176.094 -0.372 0.000 1.045 369 V CA -0.859 61.329 62.300 -0.186 0.000 0.905 369 V CB 1.663 33.441 31.823 -0.075 0.000 0.997 369 V HN 0.641 nan 8.190 nan 0.000 0.436 370 Y N 2.210 122.505 120.300 -0.009 0.000 2.331 370 Y HA 0.602 5.154 4.550 0.004 0.000 0.338 370 Y C 1.409 177.308 175.900 -0.003 0.000 0.992 370 Y CA -0.194 57.898 58.100 -0.014 0.000 1.121 370 Y CB 2.308 40.752 38.460 -0.026 0.000 1.184 370 Y HN 0.855 nan 8.280 nan 0.000 0.469 371 T N -1.462 113.157 114.554 0.108 0.000 3.044 371 T HA 0.630 4.983 4.350 0.004 0.000 0.260 371 T C 0.325 175.050 174.700 0.042 0.000 1.019 371 T CA -0.009 62.163 62.100 0.119 0.000 0.921 371 T CB 0.157 69.156 68.868 0.219 0.000 1.053 371 T HN 0.562 nan 8.240 nan 0.000 0.533 372 A N 2.226 124.994 122.820 -0.086 0.000 2.356 372 A HA 0.689 5.012 4.320 0.004 0.000 0.310 372 A C -0.646 176.887 177.584 -0.086 0.000 1.075 372 A CA -0.953 50.960 52.037 -0.207 0.000 0.746 372 A CB 1.096 19.753 19.000 -0.573 0.000 1.221 372 A HN 0.525 nan 8.150 nan 0.000 0.443 373 E N 2.373 122.539 120.200 -0.057 0.000 2.279 373 E HA 0.597 4.950 4.350 0.004 0.000 0.252 373 E C -0.358 176.228 176.600 -0.024 0.000 0.894 373 E CA -0.861 55.520 56.400 -0.031 0.000 0.785 373 E CB 1.054 30.744 29.700 -0.017 0.000 1.237 373 E HN 0.681 nan 8.360 nan 0.000 0.418 374 K N 0.809 121.198 120.400 -0.018 0.000 5.709 374 K HA -0.158 4.164 4.320 0.004 0.000 0.463 374 K C -0.377 176.221 176.600 -0.004 0.000 0.351 374 K CA 1.778 58.063 56.287 -0.003 0.000 1.967 374 K CB -1.132 31.369 32.500 0.001 0.000 0.582 374 K HN 0.611 nan 8.250 nan 0.000 0.657 375 D N 0.332 120.721 120.400 -0.017 0.000 2.757 375 D HA 0.286 4.928 4.640 0.004 0.000 0.249 375 D C 0.740 177.016 176.300 -0.039 0.000 1.168 375 D CA 0.131 54.124 54.000 -0.011 0.000 0.870 375 D CB 2.268 43.074 40.800 0.010 0.000 1.411 375 D HN 0.031 nan 8.370 nan 0.000 0.525 376 V N 1.710 121.593 119.914 -0.051 0.000 2.970 376 V HA -0.004 4.118 4.120 0.004 0.000 0.260 376 V C 1.295 177.489 176.094 0.166 0.000 1.100 376 V CA 0.775 63.034 62.300 -0.069 0.000 1.122 376 V CB -0.344 31.444 31.823 -0.057 0.000 0.721 376 V HN 0.389 nan 8.190 nan 0.000 0.483 377 L N 1.545 122.819 121.223 0.086 0.000 2.769 377 L HA 0.398 4.740 4.340 0.004 0.000 0.240 377 L C 1.251 178.154 176.870 0.056 0.000 1.163 377 L CA 0.279 55.166 54.840 0.079 0.000 0.962 377 L CB -0.279 41.813 42.059 0.055 0.000 1.258 377 L HN 0.573 nan 8.230 nan 0.000 0.513 378 S N -2.138 113.593 115.700 0.052 0.000 2.603 378 S HA 0.112 4.585 4.470 0.004 0.000 0.268 378 S C 0.922 175.545 174.600 0.038 0.000 1.317 378 S CA -0.588 57.634 58.200 0.036 0.000 1.012 378 S CB 0.960 64.176 63.200 0.027 0.000 0.926 378 S HN 0.202 nan 8.310 nan 0.000 0.539 379 D N 0.788 121.204 120.400 0.027 0.000 2.182 379 D HA -0.142 4.501 4.640 0.004 0.000 0.201 379 D C 1.620 177.935 176.300 0.025 0.000 0.986 379 D CA 1.486 55.499 54.000 0.022 0.000 0.847 379 D CB -0.185 40.624 40.800 0.015 0.000 0.942 379 D HN 0.886 nan 8.370 nan 0.000 0.467 380 E N 0.500 120.716 120.200 0.027 0.000 2.072 380 E HA -0.095 4.258 4.350 0.004 0.000 0.190 380 E C 1.930 178.558 176.600 0.046 0.000 0.982 380 E CA 0.705 57.122 56.400 0.029 0.000 0.803 380 E CB 0.215 29.929 29.700 0.022 0.000 0.755 380 E HN -0.045 nan 8.360 nan 0.000 0.453 381 S N 1.010 116.749 115.700 0.064 0.000 2.368 381 S HA -0.142 4.330 4.470 0.004 0.000 0.224 381 S C 2.088 176.788 174.600 0.167 0.000 1.029 381 S CA 1.289 59.566 58.200 0.129 0.000 0.988 381 S CB -0.400 62.874 63.200 0.123 0.000 0.838 381 S HN 0.509 nan 8.310 nan 0.000 0.462 382 I N -0.233 120.391 120.570 0.090 0.000 2.394 382 I HA -0.037 4.136 4.170 0.004 0.000 0.251 382 I C 2.033 178.149 176.117 -0.000 0.000 1.136 382 I CA 1.290 62.600 61.300 0.016 0.000 1.425 382 I CB -0.325 37.673 38.000 -0.003 0.000 1.079 382 I HN 0.032 nan 8.210 nan 0.000 0.425 383 E N 1.707 121.917 120.200 0.017 0.000 2.072 383 E HA -0.101 4.251 4.350 0.004 0.000 0.190 383 E C 2.338 178.944 176.600 0.010 0.000 0.982 383 E CA 0.942 57.346 56.400 0.007 0.000 0.803 383 E CB -0.235 29.471 29.700 0.010 0.000 0.755 383 E HN 0.581 nan 8.360 nan 0.000 0.453 384 R N 0.262 120.780 120.500 0.031 0.000 2.081 384 R HA -0.110 4.233 4.340 0.004 0.000 0.235 384 R C 2.413 178.727 176.300 0.024 0.000 1.131 384 R CA 0.747 56.869 56.100 0.036 0.000 0.960 384 R CB -0.401 29.937 30.300 0.062 0.000 0.856 384 R HN 0.087 nan 8.270 nan 0.000 0.436 385 L N 1.759 122.992 121.223 0.017 0.000 2.017 385 L HA -0.160 4.182 4.340 0.004 0.000 0.208 385 L C 1.815 178.642 176.870 -0.071 0.000 1.073 385 L CA 1.856 56.660 54.840 -0.061 0.000 0.745 385 L CB -0.339 41.578 42.059 -0.236 0.000 0.894 385 L HN -0.042 nan 8.230 nan 0.000 0.432 386 K N -0.819 119.545 120.400 -0.060 0.000 2.103 386 K HA -0.223 4.099 4.320 0.004 0.000 0.207 386 K C 2.035 178.614 176.600 -0.034 0.000 1.048 386 K CA 1.837 58.094 56.287 -0.050 0.000 0.930 386 K CB -0.229 32.248 32.500 -0.037 0.000 0.716 386 K HN 0.512 nan 8.250 nan 0.000 0.444 387 Q N 0.011 119.798 119.800 -0.022 0.000 2.488 387 Q HA -0.095 4.248 4.340 0.004 0.000 0.211 387 Q C 1.217 177.207 176.000 -0.017 0.000 0.967 387 Q CA 0.690 56.484 55.803 -0.014 0.000 0.926 387 Q CB 0.368 29.103 28.738 -0.005 0.000 0.992 387 Q HN 0.233 nan 8.270 nan 0.000 0.506 388 E N -0.256 119.929 120.200 -0.026 0.000 2.372 388 E HA 0.044 4.396 4.350 0.004 0.000 0.201 388 E C 1.507 178.083 176.600 -0.041 0.000 0.938 388 E CA 0.501 56.883 56.400 -0.031 0.000 0.944 388 E CB 0.742 30.420 29.700 -0.036 0.000 0.937 388 E HN 0.461 nan 8.360 nan 0.000 0.495 389 I N -1.669 118.871 120.570 -0.050 0.000 4.147 389 I HA 0.335 4.507 4.170 0.004 0.000 0.329 389 I C 0.180 176.275 176.117 -0.037 0.000 1.424 389 I CA -0.456 60.814 61.300 -0.051 0.000 1.127 389 I CB 0.459 38.414 38.000 -0.075 0.000 1.128 389 I HN -0.307 nan 8.210 nan 0.000 0.417 390 E N 3.117 123.298 120.200 -0.032 0.000 2.652 390 E HA 0.092 4.445 4.350 0.004 0.000 0.255 390 E C -0.083 176.508 176.600 -0.015 0.000 0.952 390 E CA 0.510 56.895 56.400 -0.025 0.000 0.947 390 E CB 0.456 30.143 29.700 -0.021 0.000 0.912 390 E HN 0.631 nan 8.360 nan 0.000 0.489 391 S N 2.758 118.451 115.700 -0.012 0.000 2.569 391 S HA 0.475 4.948 4.470 0.004 0.000 0.280 391 S C 0.276 174.873 174.600 -0.005 0.000 1.111 391 S CA -0.985 57.214 58.200 -0.002 0.000 0.887 391 S CB 1.766 64.973 63.200 0.011 0.000 1.095 391 S HN 0.288 nan 8.310 nan 0.000 0.476 392 K N 1.693 122.092 120.400 -0.001 0.000 1.978 392 K HA 0.184 4.507 4.320 0.004 0.000 0.214 392 K C 1.538 178.132 176.600 -0.009 0.000 1.049 392 K CA 1.978 58.262 56.287 -0.004 0.000 0.939 392 K CB -1.024 31.475 32.500 -0.001 0.000 0.721 392 K HN 0.748 nan 8.250 nan 0.000 0.441 393 G N 0.188 108.983 108.800 -0.008 0.000 3.365 393 G HA2 0.372 4.334 3.960 0.004 0.000 0.185 393 G HA3 0.372 4.334 3.960 0.004 0.000 0.185 393 G C -0.741 174.142 174.900 -0.027 0.000 1.565 393 G CA -0.184 44.905 45.100 -0.018 0.000 0.984 393 G HN 0.291 nan 8.290 nan 0.000 0.604 394 K N -2.056 118.320 120.400 -0.040 0.000 2.495 394 K HA 0.744 5.067 4.320 0.004 0.000 0.268 394 K C -1.853 174.691 176.600 -0.095 0.000 1.008 394 K CA -0.846 55.402 56.287 -0.064 0.000 0.882 394 K CB 2.301 34.755 32.500 -0.075 0.000 1.443 394 K HN 0.285 nan 8.250 nan 0.000 0.447 395 V N 1.153 120.980 119.914 -0.146 0.000 2.876 395 V HA 0.263 4.385 4.120 0.004 0.000 0.312 395 V C -1.471 174.462 176.094 -0.269 0.000 1.085 395 V CA -0.855 61.292 62.300 -0.255 0.000 0.945 395 V CB 2.035 33.609 31.823 -0.415 0.000 1.017 395 V HN 1.006 nan 8.190 nan 0.000 0.428 396 D N 3.447 123.682 120.400 -0.274 0.000 2.500 396 D HA 0.125 4.767 4.640 0.004 0.000 0.219 396 D C 0.847 177.014 176.300 -0.221 0.000 1.137 396 D CA -0.489 53.378 54.000 -0.221 0.000 0.946 396 D CB 1.463 42.185 40.800 -0.130 0.000 1.022 396 D HN 0.318 nan 8.370 nan 0.000 0.518 397 L N 2.505 123.580 121.223 -0.248 0.000 2.079 397 L HA -0.160 4.183 4.340 0.004 0.000 0.210 397 L C 1.720 178.646 176.870 0.093 0.000 1.081 397 L CA 1.576 56.341 54.840 -0.125 0.000 0.752 397 L CB -0.745 41.251 42.059 -0.104 0.000 0.896 397 L HN 0.426 nan 8.230 nan 0.000 0.433 398 Y N -0.640 119.645 120.300 -0.025 0.000 2.224 398 Y HA -0.311 4.241 4.550 0.004 0.000 0.289 398 Y C 2.840 178.774 175.900 0.056 0.000 1.146 398 Y CA 0.968 59.096 58.100 0.047 0.000 1.182 398 Y CB -0.205 38.293 38.460 0.062 0.000 0.983 398 Y HN 0.263 nan 8.280 nan 0.000 0.524 399 R N 0.827 121.437 120.500 0.184 0.000 2.092 399 R HA -0.153 4.190 4.340 0.004 0.000 0.231 399 R C 2.169 178.549 176.300 0.132 0.000 1.119 399 R CA 1.154 57.331 56.100 0.129 0.000 0.970 399 R CB -0.102 30.240 30.300 0.070 0.000 0.864 399 R HN 0.073 nan 8.270 nan 0.000 0.440 400 R N 0.472 121.035 120.500 0.106 0.000 2.096 400 R HA 0.013 4.355 4.340 0.004 0.000 0.235 400 R C 2.124 178.552 176.300 0.212 0.000 1.127 400 R CA 1.556 57.758 56.100 0.171 0.000 0.968 400 R CB -0.368 29.989 30.300 0.095 0.000 0.861 400 R HN 0.297 nan 8.270 nan 0.000 0.440 401 I N 0.020 120.671 120.570 0.136 0.000 2.179 401 I HA -0.310 3.863 4.170 0.004 0.000 0.242 401 I C 1.921 178.128 176.117 0.150 0.000 1.088 401 I CA 1.335 62.700 61.300 0.109 0.000 1.357 401 I CB -0.252 37.846 38.000 0.162 0.000 1.051 401 I HN 0.146 nan 8.210 nan 0.000 0.409 402 L N 0.217 121.535 121.223 0.158 0.000 2.056 402 L HA -0.203 4.140 4.340 0.004 0.000 0.207 402 L C 2.512 179.490 176.870 0.180 0.000 1.078 402 L CA 1.448 56.377 54.840 0.149 0.000 0.749 402 L CB -0.591 41.548 42.059 0.133 0.000 0.901 402 L HN 0.269 nan 8.230 nan 0.000 0.433 403 E N -1.182 119.135 120.200 0.195 0.000 2.077 403 E HA -0.150 4.202 4.350 0.004 0.000 0.193 403 E C 0.629 177.334 176.600 0.175 0.000 0.989 403 E CA 0.672 57.182 56.400 0.183 0.000 0.800 403 E CB -0.105 29.692 29.700 0.161 0.000 0.746 403 E HN 0.493 nan 8.360 nan 0.000 0.452 407 S N -0.147 115.697 115.700 0.239 0.000 2.348 407 S HA -0.223 4.250 4.470 0.004 0.000 0.221 407 S C 1.774 176.502 174.600 0.213 0.000 1.033 407 S CA 2.092 60.417 58.200 0.210 0.000 1.010 407 S CB -0.231 63.054 63.200 0.142 0.000 0.891 407 S HN 0.381 nan 8.310 nan 0.000 0.442 408 Y N 1.753 122.146 120.300 0.155 0.000 2.053 408 Y HA -0.250 4.303 4.550 0.005 0.000 0.277 408 Y C 2.566 178.443 175.900 -0.038 0.000 1.159 408 Y CA 2.499 60.660 58.100 0.102 0.000 1.125 408 Y CB -0.514 38.061 38.460 0.192 0.000 0.969 408 Y HN 0.402 nan 8.280 nan 0.000 0.492 409 Q N -1.631 118.179 119.800 0.017 0.000 2.123 409 Q HA -0.085 4.257 4.340 0.004 0.000 0.199 409 Q C 1.351 176.807 176.000 -0.907 0.000 0.966 409 Q CA 1.716 57.203 55.803 -0.526 0.000 0.845 409 Q CB -0.050 28.102 28.738 -0.976 0.000 0.907 409 Q HN 0.577 nan 8.270 nan 0.000 0.439 410 F N -2.220 117.695 119.950 -0.059 0.000 2.817 410 F HA 0.359 4.888 4.527 0.003 0.000 0.333 410 F C 1.074 177.012 175.800 0.230 0.000 1.085 410 F CA 0.003 57.954 58.000 -0.081 0.000 1.170 410 F CB 1.204 40.170 39.000 -0.055 0.000 1.066 410 F HN 0.031 nan 8.300 nan 0.000 0.564 411 G N 2.698 111.682 108.800 0.306 0.000 2.221 411 G HA2 -0.298 3.665 3.960 0.004 0.000 0.265 411 G HA3 -0.298 3.665 3.960 0.004 0.000 0.265 411 G C 0.019 175.089 174.900 0.283 0.000 1.041 411 G CA 0.701 45.962 45.100 0.268 0.000 0.807 411 G HN 0.565 nan 8.290 nan 0.000 0.502 412 I N -4.374 116.385 120.570 0.316 0.000 3.343 412 I HA 0.978 5.150 4.170 0.004 0.000 0.315 412 I C -0.443 175.825 176.117 0.253 0.000 1.153 412 I CA -0.787 60.691 61.300 0.296 0.000 0.952 412 I CB 2.213 40.449 38.000 0.393 0.000 1.287 412 I HN 0.155 nan 8.210 nan 0.000 0.472 413 T N -0.022 114.658 114.554 0.210 0.000 2.865 413 T HA 0.677 5.030 4.350 0.004 0.000 0.294 413 T C -2.376 172.473 174.700 0.247 0.000 1.119 413 T CA -0.259 61.959 62.100 0.196 0.000 1.007 413 T CB 1.450 70.375 68.868 0.095 0.000 1.225 413 T HN 0.680 nan 8.240 nan 0.000 0.515 414 W N 0.793 122.080 121.300 -0.022 0.000 3.146 414 W HA 0.567 5.229 4.660 0.004 0.000 0.319 414 W C -0.313 176.193 176.519 -0.021 0.000 1.258 414 W CA -0.451 56.862 57.345 -0.054 0.000 1.189 414 W CB 1.694 31.120 29.460 -0.056 0.000 1.412 414 W HN 0.799 nan 8.180 nan 0.000 0.567 415 S N 1.401 117.192 115.700 0.152 0.000 2.722 415 S HA 0.996 5.469 4.470 0.004 0.000 0.292 415 S C -0.113 174.605 174.600 0.197 0.000 1.135 415 S CA 0.049 58.313 58.200 0.106 0.000 1.003 415 S CB 1.942 65.129 63.200 -0.021 0.000 1.067 415 S HN 1.444 nan 8.310 nan 0.000 0.546 416 G N 0.005 108.880 108.800 0.125 0.000 2.368 416 G HA2 0.244 4.207 3.960 0.004 0.000 0.302 416 G HA3 0.244 4.207 3.960 0.004 0.000 0.302 416 G C -1.732 173.219 174.900 0.085 0.000 1.329 416 G CA -1.063 44.109 45.100 0.121 0.000 0.935 416 G HN 0.811 nan 8.290 nan 0.000 0.590 417 K N 0.058 120.501 120.400 0.071 0.000 2.234 417 K HA 0.589 4.911 4.320 0.004 0.000 0.282 417 K C 0.003 176.643 176.600 0.067 0.000 1.039 417 K CA -0.535 55.787 56.287 0.058 0.000 0.928 417 K CB 1.122 33.648 32.500 0.042 0.000 1.039 417 K HN 0.364 nan 8.250 nan 0.000 0.470 418 V N 3.508 123.469 119.914 0.077 0.000 2.465 418 V HA 0.581 4.703 4.120 0.004 0.000 0.279 418 V C 0.110 176.258 176.094 0.090 0.000 1.045 418 V CA -0.324 62.034 62.300 0.097 0.000 0.938 418 V CB 0.792 32.699 31.823 0.140 0.000 0.986 418 V HN 0.987 nan 8.190 nan 0.000 0.467 419 A N 3.370 126.232 122.820 0.069 0.000 2.552 419 A HA 1.038 5.360 4.320 0.004 0.000 0.288 419 A C 0.067 177.671 177.584 0.032 0.000 1.193 419 A CA -0.212 51.858 52.037 0.055 0.000 0.713 419 A CB 1.404 20.424 19.000 0.033 0.000 1.305 419 A HN 2.231 nan 8.150 nan 0.000 0.424 420 G N -0.437 108.379 108.800 0.027 0.000 2.746 420 G HA2 0.228 4.191 3.960 0.004 0.000 0.685 420 G HA3 0.228 4.191 3.960 0.004 0.000 0.685 420 G C -0.412 174.495 174.900 0.013 0.000 1.350 420 G CA -0.233 44.870 45.100 0.005 0.000 0.837 420 G HN 1.736 nan 8.290 nan 0.000 0.564 421 R N -0.091 120.410 120.500 0.001 0.000 2.255 421 R HA 0.566 4.908 4.340 0.004 0.000 0.326 421 R C -0.012 176.280 176.300 -0.015 0.000 0.986 421 R CA -0.884 55.232 56.100 0.028 0.000 0.847 421 R CB 1.274 31.596 30.300 0.036 0.000 1.111 421 R HN 0.681 nan 8.270 nan 0.000 0.452 422 Y N 5.125 125.329 120.300 -0.159 0.000 2.904 422 Y HA -0.053 4.499 4.550 0.004 0.000 0.336 422 Y C -1.136 174.699 175.900 -0.108 0.000 1.263 422 Y CA -0.670 57.291 58.100 -0.230 0.000 1.547 422 Y CB 0.778 39.083 38.460 -0.260 0.000 1.272 422 Y HN 0.604 nan 8.280 nan 0.000 0.596 423 P HA -0.004 nan 4.420 nan 0.000 0.257 423 P C -0.856 176.110 177.300 -0.557 0.000 1.281 423 P CA 0.536 62.969 63.100 -1.112 0.000 0.826 423 P CB 0.227 31.391 31.700 -0.893 0.000 1.237 424 E N 0.954 120.970 120.200 -0.308 0.000 2.261 424 E HA 0.205 4.558 4.350 0.004 0.000 0.308 424 E C 0.117 176.631 176.600 -0.142 0.000 1.400 424 E CA -0.297 55.996 56.400 -0.178 0.000 1.542 424 E CB -0.159 29.478 29.700 -0.104 0.000 1.369 424 E HN 0.365 nan 8.360 nan 0.000 0.493 425 L N 1.229 122.346 121.223 -0.176 0.000 2.439 425 L HA 0.304 4.647 4.340 0.004 0.000 0.261 425 L C 0.665 177.513 176.870 -0.037 0.000 1.153 425 L CA -0.006 54.766 54.840 -0.112 0.000 0.808 425 L CB 0.599 42.578 42.059 -0.133 0.000 1.126 425 L HN 0.268 nan 8.230 nan 0.000 0.460 426 E N 1.216 121.416 120.200 -0.001 0.000 2.429 426 E HA 0.550 4.903 4.350 0.004 0.000 0.276 426 E C -1.639 174.988 176.600 0.044 0.000 0.953 426 E CA -0.949 55.467 56.400 0.026 0.000 0.787 426 E CB 2.999 32.705 29.700 0.010 0.000 1.307 426 E HN 0.159 nan 8.360 nan 0.000 0.458 427 L N 2.207 123.463 121.223 0.054 0.000 2.349 427 L HA 0.488 4.830 4.340 0.004 0.000 0.278 427 L C -1.792 175.104 176.870 0.043 0.000 0.996 427 L CA -0.311 54.568 54.840 0.065 0.000 0.825 427 L CB 1.062 43.173 42.059 0.087 0.000 1.243 427 L HN 0.466 nan 8.230 nan 0.000 0.412 428 L N 3.842 125.090 121.223 0.042 0.000 2.333 428 L HA 0.701 5.043 4.340 0.004 0.000 0.269 428 L C -0.645 176.254 176.870 0.048 0.000 1.010 428 L CA -0.679 54.174 54.840 0.021 0.000 0.818 428 L CB 2.119 44.181 42.059 0.004 0.000 1.306 428 L HN 0.613 nan 8.230 nan 0.000 0.430 429 E N 0.850 121.074 120.200 0.040 0.000 2.274 429 E HA 0.529 4.882 4.350 0.004 0.000 0.269 429 E C 0.162 176.783 176.600 0.035 0.000 0.891 429 E CA 0.204 56.644 56.400 0.067 0.000 0.784 429 E CB 1.681 31.461 29.700 0.135 0.000 1.225 429 E HN 0.753 nan 8.360 nan 0.000 0.412 430 G N 4.916 113.734 108.800 0.030 0.000 2.559 430 G HA2 -0.330 3.633 3.960 0.004 0.000 0.282 430 G HA3 -0.330 3.633 3.960 0.004 0.000 0.282 430 G C 0.187 175.089 174.900 0.003 0.000 1.177 430 G CA 0.429 45.539 45.100 0.015 0.000 0.960 430 G HN 0.537 nan 8.290 nan 0.000 0.540 431 K N 0.577 120.972 120.400 -0.008 0.000 2.706 431 K HA 0.285 4.608 4.320 0.004 0.000 0.203 431 K C -0.402 176.175 176.600 -0.039 0.000 1.102 431 K CA -0.301 55.975 56.287 -0.019 0.000 1.058 431 K CB 0.972 33.462 32.500 -0.015 0.000 0.779 431 K HN 0.230 nan 8.250 nan 0.000 0.483 432 K N 1.695 122.067 120.400 -0.047 0.000 2.426 432 K HA 0.329 4.651 4.320 0.004 0.000 0.251 432 K C -0.309 176.225 176.600 -0.110 0.000 0.941 432 K CA -0.738 55.496 56.287 -0.088 0.000 0.808 432 K CB 2.215 34.669 32.500 -0.077 0.000 1.265 432 K HN 0.161 nan 8.250 nan 0.000 0.432 433 R N 2.372 122.749 120.500 -0.206 0.000 2.441 433 R HA 0.296 4.639 4.340 0.004 0.000 0.284 433 R C 0.362 176.578 176.300 -0.141 0.000 1.070 433 R CA -0.349 55.624 56.100 -0.211 0.000 1.047 433 R CB 0.388 30.473 30.300 -0.359 0.000 1.016 433 R HN 0.555 nan 8.270 nan 0.000 0.477 434 L N 0.595 121.806 121.223 -0.021 0.000 2.316 434 L HA 0.320 4.663 4.340 0.004 0.000 0.207 434 L C 0.837 177.787 176.870 0.133 0.000 1.070 434 L CA 0.720 55.543 54.840 -0.029 0.000 0.820 434 L CB 0.084 42.058 42.059 -0.143 0.000 0.992 434 L HN 0.903 nan 8.230 nan 0.000 0.466 435 A N 0.319 123.257 122.820 0.196 0.000 2.586 435 A HA 0.763 5.085 4.320 0.004 0.000 0.290 435 A C -1.337 176.382 177.584 0.225 0.000 1.086 435 A CA -0.616 51.553 52.037 0.221 0.000 0.665 435 A CB 1.534 20.578 19.000 0.073 0.000 1.279 435 A HN 0.191 nan 8.150 nan 0.000 0.423 436 R N -0.326 120.295 120.500 0.201 0.000 2.663 436 R HA 0.656 4.999 4.340 0.004 0.000 0.267 436 R C -1.867 174.477 176.300 0.072 0.000 1.038 436 R CA -0.812 55.366 56.100 0.130 0.000 0.886 436 R CB 1.028 31.425 30.300 0.163 0.000 1.249 436 R HN 0.563 nan 8.270 nan 0.000 0.463 437 V N 2.118 122.043 119.914 0.019 0.000 2.508 437 V HA 0.106 4.229 4.120 0.004 0.000 0.281 437 V C -0.089 176.002 176.094 -0.005 0.000 1.041 437 V CA 0.081 62.371 62.300 -0.016 0.000 1.016 437 V CB 1.080 32.850 31.823 -0.089 0.000 0.984 437 V HN 0.714 nan 8.190 nan 0.000 0.478 438 D N 4.883 125.292 120.400 0.014 0.000 2.443 438 D HA 0.187 4.829 4.640 0.004 0.000 0.221 438 D C 1.340 177.656 176.300 0.026 0.000 1.097 438 D CA -0.649 53.379 54.000 0.046 0.000 0.865 438 D CB 0.966 41.821 40.800 0.091 0.000 1.034 438 D HN 0.634 nan 8.370 nan 0.000 0.511 439 R N 3.219 123.708 120.500 -0.017 0.000 2.241 439 R HA -0.038 4.305 4.340 0.004 0.000 0.224 439 R C 1.509 177.777 176.300 -0.054 0.000 1.101 439 R CA 0.716 56.781 56.100 -0.059 0.000 0.995 439 R CB -0.162 30.088 30.300 -0.083 0.000 0.870 439 R HN 0.392 nan 8.270 nan 0.000 0.463 440 I N -0.105 120.458 120.570 -0.012 0.000 2.235 440 I HA -0.177 3.995 4.170 0.004 0.000 0.241 440 I C 1.346 177.342 176.117 -0.202 0.000 1.085 440 I CA 1.178 62.418 61.300 -0.100 0.000 1.378 440 I CB -0.147 37.817 38.000 -0.060 0.000 1.076 440 I HN 0.062 nan 8.210 nan 0.000 0.415 441 Y N 1.329 121.601 120.300 -0.047 0.000 2.466 441 Y HA 0.316 4.868 4.550 0.004 0.000 0.272 441 Y C 1.524 177.391 175.900 -0.055 0.000 1.169 441 Y CA 0.218 58.292 58.100 -0.043 0.000 1.285 441 Y CB -0.624 37.820 38.460 -0.027 0.000 1.078 441 Y HN 0.243 nan 8.280 nan 0.000 0.523 445 D N 3.024 123.425 120.400 0.002 0.000 2.163 445 D HA 0.679 5.321 4.640 0.004 0.000 0.248 445 D C -0.729 175.431 176.300 -0.233 0.000 1.035 445 D CA -0.157 53.772 54.000 -0.119 0.000 0.872 445 D CB 1.679 42.393 40.800 -0.143 0.000 1.183 445 D HN 0.438 nan 8.370 nan 0.000 0.445 446 I N -0.328 120.018 120.570 -0.372 0.000 2.797 446 I HA 0.549 4.721 4.170 0.004 0.000 0.307 446 I C -0.880 174.797 176.117 -0.734 0.000 1.033 446 I CA -0.839 60.205 61.300 -0.426 0.000 1.071 446 I CB 1.580 39.394 38.000 -0.310 0.000 1.255 446 I HN 0.245 nan 8.210 nan 0.000 0.445 447 Y N 0.821 121.064 120.300 -0.096 0.000 2.943 447 Y HA 0.350 4.903 4.550 0.005 0.000 0.335 447 Y C 1.616 177.384 175.900 -0.220 0.000 1.266 447 Y CA -0.445 57.626 58.100 -0.050 0.000 1.123 447 Y CB 0.134 38.555 38.460 -0.065 0.000 1.406 447 Y HN 0.634 nan 8.280 nan 0.000 0.707 448 E N 0.365 120.372 120.200 -0.321 0.000 2.033 448 E HA -0.295 4.057 4.350 0.004 0.000 0.199 448 E C 1.629 178.030 176.600 -0.332 0.000 1.011 448 E CA 2.418 58.340 56.400 -0.797 0.000 0.815 448 E CB -0.005 29.167 29.700 -0.881 0.000 0.755 448 E HN 0.503 nan 8.360 nan 0.000 0.451 449 K N 0.560 120.813 120.400 -0.245 0.000 2.063 449 K HA -0.130 4.192 4.320 0.004 0.000 0.208 449 K C 2.056 178.519 176.600 -0.228 0.000 1.048 449 K CA 1.445 57.630 56.287 -0.171 0.000 0.928 449 K CB -0.489 31.905 32.500 -0.175 0.000 0.713 449 K HN 0.279 nan 8.250 nan 0.000 0.442 450 I N 0.843 121.129 120.570 -0.473 0.000 2.202 450 I HA -0.220 3.952 4.170 0.004 0.000 0.242 450 I C 2.393 178.390 176.117 -0.201 0.000 1.091 450 I CA 1.189 62.195 61.300 -0.490 0.000 1.368 450 I CB -0.547 37.051 38.000 -0.671 0.000 1.058 450 I HN 0.187 nan 8.210 nan 0.000 0.410 451 A N 0.995 123.711 122.820 -0.174 0.000 1.940 451 A HA -0.222 4.101 4.320 0.004 0.000 0.219 451 A C 2.540 180.121 177.584 -0.003 0.000 1.176 451 A CA 2.064 54.077 52.037 -0.041 0.000 0.631 451 A CB -0.808 18.281 19.000 0.148 0.000 0.814 451 A HN 0.462 nan 8.150 nan 0.000 0.446 452 A N -1.555 121.257 122.820 -0.013 0.000 1.902 452 A HA -0.111 4.211 4.320 0.004 0.000 0.217 452 A C 2.156 179.678 177.584 -0.103 0.000 1.181 452 A CA 1.694 53.614 52.037 -0.195 0.000 0.623 452 A CB -0.815 18.113 19.000 -0.119 0.000 0.818 452 A HN 0.747 nan 8.150 nan 0.000 0.443 453 Y N 0.586 120.849 120.300 -0.062 0.000 2.145 453 Y HA -0.154 4.399 4.550 0.005 0.000 0.286 453 Y C 1.963 177.852 175.900 -0.017 0.000 1.145 453 Y CA 1.869 59.984 58.100 0.026 0.000 1.148 453 Y CB -0.331 38.258 38.460 0.216 0.000 0.981 453 Y HN 0.212 nan 8.280 nan 0.000 0.507 454 L N -0.731 120.473 121.223 -0.032 0.000 2.083 454 L HA -0.217 4.126 4.340 0.004 0.000 0.209 454 L C 2.390 179.171 176.870 -0.148 0.000 1.083 454 L CA 1.047 55.837 54.840 -0.084 0.000 0.752 454 L CB -0.739 41.299 42.059 -0.035 0.000 0.899 454 L HN 0.314 nan 8.230 nan 0.000 0.433 455 L N -0.001 121.108 121.223 -0.189 0.000 2.046 455 L HA -0.197 4.145 4.340 0.004 0.000 0.208 455 L C 2.395 179.084 176.870 -0.300 0.000 1.077 455 L CA 1.746 56.419 54.840 -0.277 0.000 0.747 455 L CB -0.469 41.339 42.059 -0.419 0.000 0.896 455 L HN 0.202 nan 8.230 nan 0.000 0.432 456 E N -0.560 119.458 120.200 -0.303 0.000 2.038 456 E HA -0.211 4.142 4.350 0.004 0.000 0.195 456 E C 1.490 177.932 176.600 -0.263 0.000 1.000 456 E CA 1.272 57.506 56.400 -0.276 0.000 0.803 456 E CB -0.044 29.494 29.700 -0.270 0.000 0.750 456 E HN 0.276 nan 8.360 nan 0.000 0.448 457 K N 0.942 121.136 120.400 -0.343 0.000 2.551 457 K HA -0.011 4.312 4.320 0.004 0.000 0.192 457 K C 0.255 176.762 176.600 -0.155 0.000 1.027 457 K CA 0.027 56.154 56.287 -0.266 0.000 1.059 457 K CB -0.432 31.852 32.500 -0.360 0.000 0.831 457 K HN 0.133 nan 8.250 nan 0.000 0.508 458 N N 1.376 119.986 118.700 -0.150 0.000 2.707 458 N HA -0.199 4.543 4.740 0.004 0.000 0.253 458 N C -0.718 174.761 175.510 -0.051 0.000 0.998 458 N CA 0.785 53.779 53.050 -0.093 0.000 0.751 458 N CB -1.175 37.268 38.487 -0.073 0.000 0.920 458 N HN 0.469 nan 8.380 nan 0.000 0.539 459 I N -3.488 117.067 120.570 -0.024 0.000 2.569 459 I HA 0.363 4.536 4.170 0.004 0.000 0.296 459 I C 0.402 176.602 176.117 0.140 0.000 1.028 459 I CA -1.022 60.271 61.300 -0.011 0.000 1.082 459 I CB 1.266 39.286 38.000 0.032 0.000 1.264 459 I HN 0.143 nan 8.210 nan 0.000 0.429 460 Y N 1.769 122.131 120.300 0.103 0.000 3.825 460 Y HA -0.227 4.326 4.550 0.005 0.000 0.221 460 Y C 0.578 176.553 175.900 0.125 0.000 1.195 460 Y CA 0.940 59.124 58.100 0.139 0.000 1.699 460 Y CB -2.076 36.517 38.460 0.222 0.000 1.531 460 Y HN 0.905 nan 8.280 nan 0.000 0.640 461 T N -1.862 112.806 114.554 0.189 0.000 2.925 461 T HA 0.796 5.148 4.350 0.004 0.000 0.285 461 T C -0.143 174.691 174.700 0.223 0.000 1.021 461 T CA -0.293 61.935 62.100 0.214 0.000 1.042 461 T CB 2.480 71.445 68.868 0.162 0.000 1.037 461 T HN 0.746 nan 8.240 nan 0.000 0.481 462 V N -0.639 119.437 119.914 0.271 0.000 2.668 462 V HA 0.633 4.755 4.120 0.004 0.000 0.304 462 V C -0.619 175.480 176.094 0.008 0.000 1.071 462 V CA -0.932 61.466 62.300 0.163 0.000 0.894 462 V CB 1.567 33.489 31.823 0.166 0.000 1.008 462 V HN 1.147 nan 8.190 nan 0.000 0.425 463 E N 4.894 125.022 120.200 -0.121 0.000 2.259 463 E HA 0.659 5.012 4.350 0.004 0.000 0.281 463 E C -0.496 176.008 176.600 -0.159 0.000 1.027 463 E CA -0.654 55.512 56.400 -0.389 0.000 0.838 463 E CB 1.518 31.085 29.700 -0.222 0.000 1.066 463 E HN 0.913 nan 8.360 nan 0.000 0.401 464 I N 0.395 120.858 120.570 -0.178 0.000 3.170 464 I HA 0.716 4.889 4.170 0.004 0.000 0.312 464 I C 0.508 176.554 176.117 -0.118 0.000 1.085 464 I CA -1.211 60.045 61.300 -0.073 0.000 0.999 464 I CB 1.530 39.471 38.000 -0.099 0.000 1.233 464 I HN 0.530 nan 8.210 nan 0.000 0.467 465 G N 0.672 109.485 108.800 0.022 0.000 2.651 465 G HA2 0.162 4.125 3.960 0.004 0.000 0.260 465 G HA3 0.162 4.125 3.960 0.004 0.000 0.260 465 G C -0.803 173.885 174.900 -0.352 0.000 1.216 465 G CA -0.293 44.834 45.100 0.046 0.000 0.913 465 G HN 0.781 nan 8.290 nan 0.000 0.535 466 D N 0.343 120.683 120.400 -0.101 0.000 2.713 466 D HA 0.351 4.993 4.640 0.004 0.000 0.229 466 D C -0.263 176.013 176.300 -0.040 0.000 1.136 466 D CA 0.189 54.112 54.000 -0.129 0.000 1.010 466 D CB -0.294 40.494 40.800 -0.019 0.000 1.084 466 D HN 0.275 nan 8.370 nan 0.000 0.495 467 F N -1.535 118.422 119.950 0.012 0.000 2.593 467 F HA 0.558 5.086 4.527 0.003 0.000 0.320 467 F C 0.183 175.986 175.800 0.004 0.000 1.060 467 F CA -1.481 56.523 58.000 0.007 0.000 0.940 467 F CB 0.918 39.919 39.000 0.001 0.000 1.268 467 F HN -0.304 nan 8.300 nan 0.000 0.475 468 E N 1.968 122.305 120.200 0.228 0.000 2.265 468 E HA 0.181 4.533 4.350 0.004 0.000 0.272 468 E C -0.423 176.294 176.600 0.196 0.000 1.067 468 E CA -0.159 56.320 56.400 0.131 0.000 0.900 468 E CB 1.320 31.078 29.700 0.097 0.000 1.017 468 E HN 0.477 nan 8.360 nan 0.000 0.431 469 V N 4.670 124.643 119.914 0.097 0.000 2.555 469 V HA 0.086 4.208 4.120 0.004 0.000 0.286 469 V C 0.571 176.682 176.094 0.029 0.000 1.044 469 V CA 0.161 62.506 62.300 0.075 0.000 1.026 469 V CB 0.311 32.095 31.823 -0.065 0.000 0.981 469 V HN 0.498 nan 8.190 nan 0.000 0.480 470 K N 3.725 124.133 120.400 0.012 0.000 2.740 470 K HA 0.470 4.792 4.320 0.004 0.000 0.246 470 K C 0.799 177.373 176.600 -0.045 0.000 1.021 470 K CA 0.098 56.379 56.287 -0.010 0.000 1.021 470 K CB 1.430 33.937 32.500 0.012 0.000 1.233 470 K HN 0.893 nan 8.250 nan 0.000 0.497 471 G N 2.053 110.814 108.800 -0.065 0.000 3.639 471 G HA2 -0.329 3.633 3.960 0.004 0.000 0.224 471 G HA3 -0.329 3.633 3.960 0.004 0.000 0.224 471 G C 0.253 175.066 174.900 -0.145 0.000 1.339 471 G CA 0.935 45.984 45.100 -0.085 0.000 0.933 471 G HN 0.493 nan 8.290 nan 0.000 0.568 472 T N 0.770 115.211 114.554 -0.188 0.000 2.893 472 T HA 0.701 5.054 4.350 0.004 0.000 0.291 472 T C -0.433 174.051 174.700 -0.360 0.000 1.028 472 T CA -0.332 61.567 62.100 -0.336 0.000 0.995 472 T CB 2.244 70.798 68.868 -0.523 0.000 1.051 472 T HN 0.492 nan 8.240 nan 0.000 0.470 473 I N 2.725 123.049 120.570 -0.409 0.000 2.476 473 I HA 0.376 4.548 4.170 0.004 0.000 0.281 473 I C -0.802 175.137 176.117 -0.297 0.000 1.040 473 I CA -0.666 60.480 61.300 -0.257 0.000 1.094 473 I CB 0.946 38.840 38.000 -0.176 0.000 1.219 473 I HN 0.510 nan 8.210 nan 0.000 0.450 474 F N 3.218 123.096 119.950 -0.121 0.000 2.403 474 F HA 0.303 4.832 4.527 0.002 0.000 0.320 474 F C 1.727 177.490 175.800 -0.062 0.000 1.176 474 F CA 0.097 58.041 58.000 -0.093 0.000 1.206 474 F CB 0.783 39.713 39.000 -0.117 0.000 1.235 474 F HN 0.524 nan 8.300 nan 0.000 0.565 475 A N 1.437 124.354 122.820 0.161 0.000 1.940 475 A HA -0.107 4.215 4.320 0.004 0.000 0.219 475 A C 2.340 179.969 177.584 0.075 0.000 1.176 475 A CA 1.933 54.023 52.037 0.089 0.000 0.631 475 A CB -1.637 17.406 19.000 0.072 0.000 0.814 475 A HN 0.969 nan 8.150 nan 0.000 0.446 476 G N -0.946 107.894 108.800 0.067 0.000 2.479 476 G HA2 0.065 4.028 3.960 0.004 0.000 0.220 476 G HA3 0.065 4.028 3.960 0.004 0.000 0.220 476 G C 1.249 176.169 174.900 0.032 0.000 1.115 476 G CA 1.119 46.233 45.100 0.024 0.000 0.757 476 G HN 0.774 nan 8.290 nan 0.000 0.560 477 G N -0.568 108.262 108.800 0.049 0.000 2.985 477 G HA2 0.289 4.251 3.960 0.004 0.000 0.209 477 G HA3 0.289 4.251 3.960 0.004 0.000 0.209 477 G C 0.179 175.227 174.900 0.247 0.000 1.165 477 G CA -0.029 45.149 45.100 0.129 0.000 0.776 477 G HN 0.247 nan 8.290 nan 0.000 0.541 478 V N 1.918 121.913 119.914 0.135 0.000 2.385 478 V HA 0.244 4.366 4.120 0.004 0.000 0.269 478 V C 1.246 177.382 176.094 0.069 0.000 1.043 478 V CA -0.336 62.023 62.300 0.098 0.000 0.906 478 V CB 1.345 33.211 31.823 0.072 0.000 0.995 478 V HN 0.172 nan 8.190 nan 0.000 0.467 479 L N 4.317 125.570 121.223 0.050 0.000 2.022 479 L HA 0.178 4.521 4.340 0.004 0.000 0.204 479 L C 1.125 178.012 176.870 0.028 0.000 1.076 479 L CA 1.280 56.140 54.840 0.034 0.000 0.749 479 L CB -0.065 42.003 42.059 0.014 0.000 0.903 479 L HN 0.544 nan 8.230 nan 0.000 0.439 480 R N -1.150 119.363 120.500 0.021 0.000 2.837 480 R HA 0.780 5.122 4.340 0.004 0.000 0.271 480 R C -1.342 174.983 176.300 0.042 0.000 0.993 480 R CA -0.593 55.526 56.100 0.031 0.000 0.931 480 R CB 2.134 32.453 30.300 0.033 0.000 1.206 480 R HN 0.129 nan 8.270 nan 0.000 0.474 481 A N 0.768 123.616 122.820 0.047 0.000 2.574 481 A HA 0.288 4.610 4.320 0.004 0.000 0.297 481 A C -1.594 176.017 177.584 0.045 0.000 1.062 481 A CA -0.765 51.307 52.037 0.060 0.000 0.686 481 A CB 1.748 20.784 19.000 0.060 0.000 1.285 481 A HN 0.657 nan 8.150 nan 0.000 0.403 482 D N 0.965 121.393 120.400 0.046 0.000 2.434 482 D HA 0.150 4.792 4.640 0.004 0.000 0.252 482 D C 0.867 177.164 176.300 -0.005 0.000 1.185 482 D CA 0.374 54.375 54.000 0.002 0.000 0.886 482 D CB 0.960 41.739 40.800 -0.036 0.000 1.148 482 D HN 0.473 nan 8.370 nan 0.000 0.483 483 E N 2.425 122.617 120.200 -0.013 0.000 2.265 483 E HA -0.166 4.186 4.350 0.004 0.000 0.196 483 E C 1.274 177.864 176.600 -0.018 0.000 0.996 483 E CA 1.018 57.413 56.400 -0.008 0.000 0.832 483 E CB 0.159 29.855 29.700 -0.007 0.000 0.756 483 E HN 0.323 nan 8.360 nan 0.000 0.491 484 K N 0.160 120.530 120.400 -0.051 0.000 2.432 484 K HA 0.099 4.421 4.320 0.004 0.000 0.196 484 K C 0.173 176.759 176.600 -0.024 0.000 1.038 484 K CA 0.149 56.399 56.287 -0.061 0.000 0.986 484 K CB 0.050 32.465 32.500 -0.142 0.000 0.782 484 K HN 0.142 nan 8.250 nan 0.000 0.485 485 I N 2.399 122.971 120.570 0.003 0.000 2.668 485 I HA -0.075 4.097 4.170 0.004 0.000 0.285 485 I C 0.404 176.559 176.117 0.062 0.000 1.168 485 I CA 0.358 61.711 61.300 0.089 0.000 1.424 485 I CB 0.365 38.431 38.000 0.110 0.000 1.377 485 I HN 0.082 nan 8.210 nan 0.000 0.560 486 R N 6.605 127.147 120.500 0.070 0.000 2.778 486 R HA 0.380 4.723 4.340 0.004 0.000 0.277 486 R C -1.884 174.430 176.300 0.023 0.000 0.977 486 R CA -1.648 54.456 56.100 0.006 0.000 0.950 486 R CB 1.148 31.401 30.300 -0.079 0.000 1.165 486 R HN 0.267 nan 8.270 nan 0.000 0.474 487 P HA -0.347 nan 4.420 nan 0.000 0.233 487 P C 0.262 177.581 177.300 0.032 0.000 0.801 487 P CA 1.479 64.588 63.100 0.016 0.000 1.108 487 P CB -0.055 31.647 31.700 0.002 0.000 0.711 488 N N -0.437 118.284 118.700 0.034 0.000 2.734 488 N HA -0.094 4.648 4.740 0.004 0.000 0.201 488 N C -0.495 175.047 175.510 0.054 0.000 1.458 488 N CA -0.209 52.873 53.050 0.054 0.000 0.931 488 N CB -0.451 38.083 38.487 0.078 0.000 1.119 488 N HN 0.185 nan 8.380 nan 0.000 0.454 489 D N 0.044 120.481 120.400 0.061 0.000 2.304 489 D HA 0.101 4.744 4.640 0.004 0.000 0.247 489 D C -0.169 176.181 176.300 0.083 0.000 1.089 489 D CA -0.189 53.856 54.000 0.074 0.000 0.910 489 D CB 1.844 42.732 40.800 0.147 0.000 1.199 489 D HN -0.210 nan 8.370 nan 0.000 0.426 490 V N 2.488 122.449 119.914 0.078 0.000 2.488 490 V HA 0.268 4.390 4.120 0.004 0.000 0.277 490 V C 0.479 176.714 176.094 0.235 0.000 1.046 490 V CA -0.317 62.069 62.300 0.145 0.000 0.986 490 V CB 1.044 33.009 31.823 0.236 0.000 0.989 490 V HN 0.366 nan 8.190 nan 0.000 0.475 491 V N 3.779 123.815 119.914 0.204 0.000 3.046 491 V HA 0.778 4.900 4.120 0.004 0.000 0.316 491 V C -0.589 175.620 176.094 0.191 0.000 1.104 491 V CA -0.807 61.642 62.300 0.248 0.000 1.006 491 V CB 2.286 34.261 31.823 0.253 0.000 1.058 491 V HN 0.387 nan 8.190 nan 0.000 0.440 492 V N 3.927 123.952 119.914 0.186 0.000 2.350 492 V HA 0.500 4.622 4.120 0.004 0.000 0.285 492 V C -0.165 176.044 176.094 0.192 0.000 1.014 492 V CA -0.302 62.056 62.300 0.096 0.000 0.831 492 V CB 0.612 32.484 31.823 0.081 0.000 1.000 492 V HN 0.884 nan 8.190 nan 0.000 0.433 493 F N 4.461 124.535 119.950 0.205 0.000 2.380 493 F HA 0.891 5.421 4.527 0.004 0.000 0.321 493 F C 0.090 176.056 175.800 0.278 0.000 1.103 493 F CA -0.397 57.710 58.000 0.177 0.000 1.067 493 F CB 0.914 39.951 39.000 0.062 0.000 1.265 493 F HN 0.714 nan 8.300 nan 0.000 0.517 494 H N -0.284 118.972 119.070 0.311 0.000 3.024 494 H HA 0.493 5.051 4.556 0.004 0.000 0.324 494 H C -2.057 173.350 175.328 0.132 0.000 1.347 494 H CA -1.051 55.123 56.048 0.211 0.000 1.182 494 H CB 1.122 30.961 29.762 0.129 0.000 1.889 494 H HN 0.856 nan 8.280 nan 0.000 0.528 495 N N -0.678 118.093 118.700 0.117 0.000 3.506 495 N HA 0.171 4.914 4.740 0.004 0.000 0.331 495 N C 0.519 176.086 175.510 0.096 0.000 1.631 495 N CA 0.024 53.082 53.050 0.013 0.000 0.786 495 N CB 0.090 38.519 38.487 -0.097 0.000 2.023 495 N HN 0.489 nan 8.380 nan 0.000 0.621 496 S N -1.465 114.263 115.700 0.047 0.000 2.515 496 S HA -0.092 4.381 4.470 0.004 0.000 0.231 496 S C 1.191 175.831 174.600 0.066 0.000 0.987 496 S CA 1.023 59.258 58.200 0.058 0.000 0.936 496 S CB -0.546 62.674 63.200 0.034 0.000 0.766 496 S HN 0.776 nan 8.310 nan 0.000 0.528 497 R N 0.748 121.288 120.500 0.067 0.000 2.435 497 R HA 0.529 4.872 4.340 0.004 0.000 0.221 497 R C 0.606 176.975 176.300 0.116 0.000 0.885 497 R CA 0.086 56.230 56.100 0.075 0.000 1.018 497 R CB -0.182 30.143 30.300 0.042 0.000 1.259 497 R HN 0.603 nan 8.270 nan 0.000 0.597 498 I N -2.480 118.178 120.570 0.148 0.000 3.181 498 I HA 0.697 4.869 4.170 0.004 0.000 0.311 498 I C -1.616 174.692 176.117 0.317 0.000 1.287 498 I CA -1.753 59.663 61.300 0.194 0.000 0.958 498 I CB 2.345 40.396 38.000 0.086 0.000 1.294 498 I HN -0.032 nan 8.210 nan 0.000 0.467 499 F N 0.378 120.357 119.950 0.048 0.000 2.631 499 F HA 1.007 5.536 4.527 0.003 0.000 0.308 499 F C -0.364 175.217 175.800 -0.365 0.000 1.097 499 F CA -0.355 57.600 58.000 -0.076 0.000 0.952 499 F CB 1.596 40.608 39.000 0.021 0.000 1.307 499 F HN 0.836 nan 8.300 nan 0.000 0.450 500 G N 0.667 108.797 108.800 -1.116 0.000 2.749 500 G HA2 0.623 4.585 3.960 0.004 0.000 0.300 500 G HA3 0.623 4.585 3.960 0.004 0.000 0.300 500 G C -2.361 171.929 174.900 -1.016 0.000 1.352 500 G CA -0.992 43.257 45.100 -1.419 0.000 0.789 500 G HN 0.735 nan 8.290 nan 0.000 0.509 501 V N -0.338 119.267 119.914 -0.514 0.000 2.680 501 V HA 0.944 5.066 4.120 0.004 0.000 0.309 501 V C 0.621 176.774 176.094 0.098 0.000 1.052 501 V CA 0.417 62.636 62.300 -0.135 0.000 0.908 501 V CB 1.369 33.127 31.823 -0.110 0.000 1.001 501 V HN 1.481 nan 8.190 nan 0.000 0.431 502 G N 2.545 111.432 108.800 0.145 0.000 2.600 502 G HA2 0.618 4.580 3.960 0.004 0.000 0.293 502 G HA3 0.618 4.580 3.960 0.004 0.000 0.293 502 G C -2.062 172.870 174.900 0.054 0.000 1.408 502 G CA -0.731 44.446 45.100 0.127 0.000 0.782 502 G HN 0.571 nan 8.290 nan 0.000 0.482 503 L N 1.431 122.650 121.223 -0.007 0.000 2.280 503 L HA 0.605 4.947 4.340 0.004 0.000 0.287 503 L C 0.948 177.823 176.870 0.008 0.000 1.023 503 L CA -0.836 53.987 54.840 -0.027 0.000 0.819 503 L CB 1.393 43.381 42.059 -0.119 0.000 1.212 503 L HN 0.778 nan 8.230 nan 0.000 0.420 504 A N 3.415 126.262 122.820 0.046 0.000 2.498 504 A HA 0.555 4.877 4.320 0.004 0.000 0.239 504 A C 0.336 177.935 177.584 0.024 0.000 1.068 504 A CA 0.284 52.350 52.037 0.048 0.000 0.766 504 A CB 0.437 19.485 19.000 0.079 0.000 1.003 504 A HN 0.809 nan 8.150 nan 0.000 0.497 508 G N 0.720 109.539 108.800 0.032 0.000 2.509 508 G HA2 -0.050 3.912 3.960 0.004 0.000 0.218 508 G HA3 -0.050 3.912 3.960 0.004 0.000 0.218 508 G C 0.904 175.820 174.900 0.027 0.000 1.124 508 G CA 0.797 45.919 45.100 0.036 0.000 0.776 508 G HN 0.789 nan 8.290 nan 0.000 0.547 509 K N -0.009 120.402 120.400 0.020 0.000 2.098 509 K HA 0.120 4.443 4.320 0.004 0.000 0.203 509 K C 1.231 177.842 176.600 0.019 0.000 1.051 509 K CA 0.282 56.580 56.287 0.017 0.000 0.957 509 K CB 0.034 32.541 32.500 0.012 0.000 0.738 509 K HN 0.145 nan 8.250 nan 0.000 0.447 513 G N 0.558 109.372 108.800 0.023 0.000 3.227 513 G HA2 0.596 4.559 3.960 0.004 0.000 0.171 513 G HA3 0.596 4.559 3.960 0.004 0.000 0.171 513 G C 0.444 175.355 174.900 0.018 0.000 1.463 513 G CA 0.632 45.743 45.100 0.019 0.000 1.016 513 G HN 1.243 nan 8.290 nan 0.000 0.594 518 I N 1.829 122.459 120.570 0.099 0.000 2.517 518 I HA 0.285 4.458 4.170 0.004 0.000 0.285 518 I C 1.559 177.630 176.117 -0.077 0.000 1.106 518 I CA 0.237 61.470 61.300 -0.113 0.000 1.402 518 I CB 1.475 39.363 38.000 -0.188 0.000 1.399 518 I HN 0.684 nan 8.210 nan 0.000 0.535 519 A N 7.904 130.664 122.820 -0.099 0.000 1.911 519 A HA 0.335 4.658 4.320 0.004 0.000 0.212 519 A C 0.870 178.421 177.584 -0.055 0.000 1.189 519 A CA 0.903 52.914 52.037 -0.043 0.000 0.639 519 A CB 0.200 19.194 19.000 -0.009 0.000 0.839 519 A HN 0.633 nan 8.150 nan 0.000 0.449 520 I N 0.104 120.605 120.570 -0.115 0.000 2.656 520 I HA 0.233 4.405 4.170 0.004 0.000 0.292 520 I C -1.568 174.462 176.117 -0.146 0.000 1.144 520 I CA -0.784 60.461 61.300 -0.092 0.000 1.038 520 I CB 2.136 40.098 38.000 -0.063 0.000 1.244 520 I HN 0.052 nan 8.210 nan 0.000 0.420 521 N N 5.095 123.735 118.700 -0.100 0.000 2.439 521 N HA 0.253 4.996 4.740 0.004 0.000 0.249 521 N C -0.522 174.939 175.510 -0.081 0.000 1.003 521 N CA -0.298 52.687 53.050 -0.108 0.000 0.942 521 N CB 2.084 40.523 38.487 -0.081 0.000 1.115 521 N HN 0.218 nan 8.380 nan 0.000 0.505 522 V N 3.351 123.204 119.914 -0.100 0.000 2.521 522 V HA 0.026 4.148 4.120 0.004 0.000 0.286 522 V C 1.556 177.638 176.094 -0.020 0.000 1.034 522 V CA 0.304 62.583 62.300 -0.036 0.000 1.045 522 V CB 1.076 32.835 31.823 -0.107 0.000 0.974 522 V HN 0.576 nan 8.190 nan 0.000 0.480 523 K N 4.006 124.410 120.400 0.007 0.000 2.214 523 K HA 0.235 4.557 4.320 0.004 0.000 0.201 523 K C 0.646 177.210 176.600 -0.061 0.000 1.049 523 K CA 0.396 56.656 56.287 -0.046 0.000 0.978 523 K CB 0.466 32.917 32.500 -0.082 0.000 0.842 523 K HN 0.822 nan 8.250 nan 0.000 0.474 524 R N 0.386 120.829 120.500 -0.094 0.000 2.741 524 R HA 0.252 4.595 4.340 0.004 0.000 0.276 524 R C -1.985 174.038 176.300 -0.462 0.000 1.028 524 R CA -1.051 54.907 56.100 -0.238 0.000 0.865 524 R CB 1.047 31.193 30.300 -0.256 0.000 1.268 524 R HN -0.089 nan 8.270 nan 0.000 0.475 525 K N 0.644 120.635 120.400 -0.682 0.000 2.536 525 K HA 0.594 4.916 4.320 0.004 0.000 0.269 525 K C -1.554 174.382 176.600 -1.107 0.000 0.965 525 K CA -0.961 54.794 56.287 -0.886 0.000 0.860 525 K CB 1.945 34.305 32.500 -0.233 0.000 1.423 525 K HN 0.332 nan 8.250 nan 0.000 0.438 526 F N 0.388 120.060 119.950 -0.463 0.000 2.540 526 F HA 0.425 4.954 4.527 0.004 0.000 0.317 526 F C 0.133 175.778 175.800 -0.260 0.000 1.104 526 F CA -0.928 56.811 58.000 -0.436 0.000 0.913 526 F CB 2.427 40.969 39.000 -0.763 0.000 1.170 526 F HN 0.478 nan 8.300 nan 0.000 0.450 527 S N 0.000 115.732 115.700 0.053 0.000 2.498 527 S HA 0.000 4.472 4.470 0.004 0.000 0.327 527 S CA 0.000 58.244 58.200 0.074 0.000 1.107 527 S CB 0.000 63.232 63.200 0.053 0.000 0.593 527 S HN 0.000 nan 8.310 nan 0.000 0.517