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 1kv6_1_A DATA FIRST_RESID 235 DATA SEQUENCE NKIVSHLLVA EPEKIYAMPD PTVPDSDIKA LTTLCDLADR ELVVIIGWAK DATA SEQUENCE HIPGFSTLSL ADQMSLLQSA WMEILILGVV YRSLSFEDEL VYADDYIMDE DATA SEQUENCE DQSKLAGLLD LNNAILQLVK KYKSMKLEKE EFVTLKAIAL ANSDSMHIED DATA SEQUENCE VEAVQKLQDV LHEALQDYEA GQHMEDPRRA GKMLMTLPLL RQTSTKAVQH DATA SEQUENCE FYNIKLEGKV PMHKLFLEML EA 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 235 N HA 0.000 nan 4.740 nan 0.000 0.220 235 N C 0.000 175.558 175.510 0.080 0.000 1.280 235 N CA 0.000 53.106 53.050 0.094 0.000 0.885 235 N CB 0.000 38.568 38.487 0.135 0.000 1.341 236 K N 2.238 122.671 120.400 0.056 0.000 2.034 236 K HA -0.008 4.310 4.320 -0.004 0.000 0.214 236 K C 1.885 178.524 176.600 0.065 0.000 1.051 236 K CA 1.673 57.988 56.287 0.046 0.000 0.931 236 K CB -0.054 32.456 32.500 0.016 0.000 0.715 236 K HN 0.576 nan 8.250 nan 0.000 0.446 237 I N 0.311 120.917 120.570 0.059 0.000 2.179 237 I HA -0.226 3.942 4.170 -0.004 0.000 0.242 237 I C 2.170 178.343 176.117 0.093 0.000 1.088 237 I CA 1.248 62.594 61.300 0.077 0.000 1.357 237 I CB -1.185 36.848 38.000 0.055 0.000 1.051 237 I HN -0.089 nan 8.210 nan 0.000 0.409 238 V N 0.869 120.824 119.914 0.069 0.000 2.332 238 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 238 V C 2.684 178.802 176.094 0.039 0.000 1.055 238 V CA 2.020 64.340 62.300 0.033 0.000 1.038 238 V CB -0.828 31.010 31.823 0.025 0.000 0.651 238 V HN 0.372 nan 8.190 nan 0.000 0.450 239 S N -1.064 114.678 115.700 0.071 0.000 2.368 239 S HA -0.260 4.207 4.470 -0.004 0.000 0.225 239 S C 1.990 176.633 174.600 0.072 0.000 1.030 239 S CA 1.895 60.134 58.200 0.066 0.000 0.999 239 S CB -0.448 62.797 63.200 0.075 0.000 0.844 239 S HN 0.792 nan 8.310 nan 0.000 0.459 240 H N 1.414 120.481 119.070 -0.004 0.000 2.353 240 H HA 0.111 4.665 4.556 -0.004 0.000 0.300 240 H C 1.777 177.097 175.328 -0.014 0.000 1.090 240 H CA 1.353 57.389 56.048 -0.019 0.000 1.327 240 H CB -0.336 29.413 29.762 -0.020 0.000 1.383 240 H HN 0.270 nan 8.280 nan 0.000 0.508 241 L N -0.423 120.788 121.223 -0.020 0.000 2.217 241 L HA -0.111 4.227 4.340 -0.004 0.000 0.211 241 L C 2.360 179.214 176.870 -0.027 0.000 1.107 241 L CA 0.575 55.396 54.840 -0.032 0.000 0.783 241 L CB -0.293 41.782 42.059 0.027 0.000 0.919 241 L HN 0.306 nan 8.230 nan 0.000 0.442 242 L N -0.913 120.288 121.223 -0.036 0.000 2.093 242 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 242 L C 2.421 179.263 176.870 -0.046 0.000 1.085 242 L CA 0.765 55.586 54.840 -0.031 0.000 0.755 242 L CB -0.198 41.850 42.059 -0.018 0.000 0.904 242 L HN 0.068 nan 8.230 nan 0.000 0.435 243 V N -0.360 119.500 119.914 -0.089 0.000 2.407 243 V HA -0.139 3.978 4.120 -0.004 0.000 0.245 243 V C 2.572 178.579 176.094 -0.145 0.000 1.041 243 V CA 1.426 63.661 62.300 -0.109 0.000 1.040 243 V CB -0.552 31.197 31.823 -0.125 0.000 0.671 243 V HN 0.442 nan 8.190 nan 0.000 0.455 244 A N -0.040 122.643 122.820 -0.229 0.000 2.178 244 A HA -0.145 4.173 4.320 -0.004 0.000 0.218 244 A C 1.286 178.949 177.584 0.131 0.000 1.157 244 A CA 0.691 52.644 52.037 -0.141 0.000 0.689 244 A CB -0.483 18.406 19.000 -0.185 0.000 0.787 244 A HN 0.515 nan 8.150 nan 0.000 0.465 245 E N 2.039 122.275 120.200 0.060 0.000 2.383 245 E HA 0.145 4.493 4.350 -0.004 0.000 0.257 245 E C -1.755 174.844 176.600 -0.003 0.000 1.079 245 E CA -1.941 54.467 56.400 0.013 0.000 0.934 245 E CB 0.148 29.838 29.700 -0.016 0.000 0.978 245 E HN 0.412 nan 8.360 nan 0.000 0.462 246 P HA -0.046 nan 4.420 nan 0.000 0.271 246 P C -0.440 176.847 177.300 -0.021 0.000 1.233 246 P CA 0.004 63.100 63.100 -0.006 0.000 0.795 246 P CB 0.580 32.263 31.700 -0.030 0.000 0.936 247 E N 0.520 120.717 120.200 -0.004 0.000 2.371 247 E HA 0.157 4.505 4.350 -0.004 0.000 0.257 247 E C 0.187 176.765 176.600 -0.038 0.000 1.134 247 E CA -0.473 55.925 56.400 -0.003 0.000 0.919 247 E CB 0.360 30.076 29.700 0.028 0.000 1.025 247 E HN 0.322 nan 8.360 nan 0.000 0.438 248 K N 0.915 121.281 120.400 -0.057 0.000 2.485 248 K HA 0.126 4.443 4.320 -0.004 0.000 0.277 248 K C 0.161 176.623 176.600 -0.230 0.000 0.990 248 K CA 0.398 56.573 56.287 -0.186 0.000 0.994 248 K CB 0.293 32.630 32.500 -0.272 0.000 0.906 248 K HN 0.335 nan 8.250 nan 0.000 0.488 249 I N 2.623 123.007 120.570 -0.311 0.000 2.493 249 I HA 0.234 4.402 4.170 -0.004 0.000 0.298 249 I C -0.787 175.104 176.117 -0.376 0.000 0.998 249 I CA -0.946 60.232 61.300 -0.202 0.000 1.137 249 I CB 1.031 38.969 38.000 -0.103 0.000 1.310 249 I HN 0.428 nan 8.210 nan 0.000 0.445 250 Y N 3.393 123.691 120.300 -0.003 0.000 2.387 250 Y HA 0.438 4.985 4.550 -0.004 0.000 0.336 250 Y C 0.988 176.894 175.900 0.010 0.000 1.067 250 Y CA -0.490 57.617 58.100 0.012 0.000 1.114 250 Y CB 1.824 40.294 38.460 0.018 0.000 1.208 250 Y HN 0.640 nan 8.280 nan 0.000 0.458 251 A N 2.569 125.502 122.820 0.188 0.000 1.873 251 A HA -0.093 4.225 4.320 -0.004 0.000 0.215 251 A C 1.130 178.807 177.584 0.154 0.000 1.186 251 A CA 1.253 53.366 52.037 0.127 0.000 0.616 251 A CB -0.603 18.537 19.000 0.234 0.000 0.823 251 A HN 0.945 nan 8.150 nan 0.000 0.442 252 M N -0.808 118.910 119.600 0.197 0.000 2.297 252 M HA -0.103 4.375 4.480 -0.004 0.000 0.200 252 M C -2.263 174.104 176.300 0.112 0.000 0.414 252 M CA 0.282 55.657 55.300 0.126 0.000 0.449 252 M CB -1.921 30.730 32.600 0.085 0.000 1.436 252 M HN 0.368 nan 8.290 nan 0.000 0.912 253 P HA 0.075 nan 4.420 nan 0.000 0.268 253 P C -0.205 177.133 177.300 0.063 0.000 1.204 253 P CA 0.159 63.338 63.100 0.132 0.000 0.768 253 P CB 0.535 32.335 31.700 0.168 0.000 0.842 254 D N 3.931 124.361 120.400 0.050 0.000 2.487 254 D HA 0.004 4.642 4.640 -0.004 0.000 0.243 254 D C -1.482 174.828 176.300 0.016 0.000 1.154 254 D CA -1.290 52.727 54.000 0.028 0.000 0.876 254 D CB 0.795 41.610 40.800 0.026 0.000 1.161 254 D HN 0.204 nan 8.370 nan 0.000 0.478 255 P HA -0.040 nan 4.420 nan 0.000 0.226 255 P C 1.328 178.627 177.300 -0.001 0.000 1.161 255 P CA 0.905 64.004 63.100 -0.002 0.000 0.804 255 P CB 0.147 31.843 31.700 -0.006 0.000 0.829 256 T N -2.636 111.919 114.554 0.002 0.000 2.821 256 T HA -0.035 4.313 4.350 -0.004 0.000 0.267 256 T C 0.874 175.576 174.700 0.003 0.000 1.046 256 T CA 0.689 62.791 62.100 0.002 0.000 1.139 256 T CB -1.217 67.653 68.868 0.003 0.000 0.871 256 T HN -0.194 nan 8.240 nan 0.000 0.454 257 V N 4.165 124.083 119.914 0.007 0.000 2.555 257 V HA 0.316 4.434 4.120 -0.004 0.000 0.286 257 V C -2.165 173.933 176.094 0.006 0.000 1.044 257 V CA -1.841 60.464 62.300 0.009 0.000 1.026 257 V CB 0.717 32.549 31.823 0.015 0.000 0.981 257 V HN 0.357 nan 8.190 nan 0.000 0.480 258 P HA 0.147 nan 4.420 nan 0.000 0.271 258 P C -0.502 176.801 177.300 0.005 0.000 1.216 258 P CA -0.388 62.714 63.100 0.003 0.000 0.771 258 P CB 0.343 32.045 31.700 0.002 0.000 0.864 259 D N 1.338 121.739 120.400 0.001 0.000 2.531 259 D HA 0.144 4.782 4.640 -0.004 0.000 0.239 259 D C 0.608 176.914 176.300 0.010 0.000 1.144 259 D CA 1.073 55.076 54.000 0.004 0.000 0.869 259 D CB 0.279 41.075 40.800 -0.006 0.000 1.160 259 D HN 0.395 nan 8.370 nan 0.000 0.484 260 S N 0.724 116.434 115.700 0.018 0.000 2.688 260 S HA 0.236 4.703 4.470 -0.004 0.000 0.275 260 S C 0.548 175.163 174.600 0.025 0.000 1.175 260 S CA -0.716 57.494 58.200 0.018 0.000 0.818 260 S CB 1.666 64.875 63.200 0.015 0.000 1.157 260 S HN 0.341 nan 8.310 nan 0.000 0.482 261 D N 0.514 120.926 120.400 0.021 0.000 2.183 261 D HA -0.056 4.582 4.640 -0.004 0.000 0.203 261 D C 1.592 177.905 176.300 0.021 0.000 0.969 261 D CA 0.777 54.790 54.000 0.022 0.000 0.842 261 D CB -0.381 40.428 40.800 0.015 0.000 0.957 261 D HN 0.388 nan 8.370 nan 0.000 0.484 262 I N 1.121 121.702 120.570 0.019 0.000 2.617 262 I HA -0.100 4.068 4.170 -0.004 0.000 0.256 262 I C 2.527 178.659 176.117 0.026 0.000 1.167 262 I CA 0.576 61.887 61.300 0.019 0.000 1.469 262 I CB -0.464 37.544 38.000 0.014 0.000 1.098 262 I HN -0.078 nan 8.210 nan 0.000 0.436 263 K N 1.155 121.575 120.400 0.033 0.000 1.978 263 K HA -0.213 4.105 4.320 -0.004 0.000 0.214 263 K C 2.274 178.913 176.600 0.066 0.000 1.049 263 K CA 1.798 58.112 56.287 0.046 0.000 0.939 263 K CB -0.303 32.225 32.500 0.047 0.000 0.721 263 K HN 0.247 nan 8.250 nan 0.000 0.441 264 A N 1.089 123.962 122.820 0.089 0.000 1.873 264 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 264 A C 2.077 179.661 177.584 -0.001 0.000 1.193 264 A CA 1.682 53.792 52.037 0.121 0.000 0.629 264 A CB -0.836 18.245 19.000 0.136 0.000 0.826 264 A HN 0.349 nan 8.150 nan 0.000 0.447 265 L N -0.179 121.047 121.223 0.005 0.000 2.131 265 L HA -0.118 4.219 4.340 -0.004 0.000 0.210 265 L C 2.638 179.514 176.870 0.010 0.000 1.092 265 L CA 2.367 57.212 54.840 0.010 0.000 0.759 265 L CB -1.088 40.979 42.059 0.013 0.000 0.903 265 L HN 0.437 nan 8.230 nan 0.000 0.435 266 T N -2.231 112.325 114.554 0.003 0.000 2.896 266 T HA -0.100 4.248 4.350 -0.004 0.000 0.263 266 T C 1.818 176.492 174.700 -0.044 0.000 1.050 266 T CA 1.453 63.551 62.100 -0.004 0.000 1.140 266 T CB -0.178 68.698 68.868 0.014 0.000 0.877 266 T HN 0.291 nan 8.240 nan 0.000 0.457 267 T N 2.559 117.084 114.554 -0.049 0.000 2.708 267 T HA -0.032 4.316 4.350 -0.004 0.000 0.266 267 T C 1.865 176.418 174.700 -0.245 0.000 1.037 267 T CA 0.814 62.861 62.100 -0.088 0.000 1.146 267 T CB -0.414 68.454 68.868 0.001 0.000 0.865 267 T HN 0.050 nan 8.240 nan 0.000 0.435 268 L N 0.829 121.844 121.223 -0.347 0.000 2.012 268 L HA -0.061 4.277 4.340 -0.004 0.000 0.210 268 L C 2.736 179.346 176.870 -0.433 0.000 1.073 268 L CA 1.368 55.934 54.840 -0.458 0.000 0.748 268 L CB -1.076 40.718 42.059 -0.441 0.000 0.891 268 L HN 0.380 nan 8.230 nan 0.000 0.431 269 C N -0.848 118.225 119.300 -0.377 0.000 2.419 269 C HA -0.133 4.325 4.460 -0.004 0.000 0.283 269 C C 2.481 177.171 174.990 -0.500 0.000 1.373 269 C CA 0.840 59.455 59.018 -0.671 0.000 1.781 269 C CB -0.950 26.562 27.740 -0.380 0.000 1.886 269 C HN 0.616 nan 8.230 nan 0.000 0.520 270 D N 0.002 120.254 120.400 -0.246 0.000 2.213 270 D HA -0.051 4.587 4.640 -0.004 0.000 0.205 270 D C 2.087 178.267 176.300 -0.199 0.000 0.961 270 D CA 0.560 54.474 54.000 -0.142 0.000 0.853 270 D CB -0.204 40.573 40.800 -0.038 0.000 0.967 270 D HN 0.371 nan 8.370 nan 0.000 0.496 271 L N 0.078 121.167 121.223 -0.223 0.000 2.017 271 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 271 L C 2.309 179.074 176.870 -0.175 0.000 1.073 271 L CA 1.446 56.176 54.840 -0.183 0.000 0.745 271 L CB -0.383 41.547 42.059 -0.215 0.000 0.894 271 L HN 0.145 nan 8.230 nan 0.000 0.432 272 A N -0.840 121.822 122.820 -0.263 0.000 1.969 272 A HA -0.290 4.028 4.320 -0.004 0.000 0.218 272 A C 1.858 179.394 177.584 -0.080 0.000 1.169 272 A CA 2.032 53.958 52.037 -0.185 0.000 0.635 272 A CB -0.572 18.201 19.000 -0.377 0.000 0.810 272 A HN 0.513 nan 8.150 nan 0.000 0.445 273 D N -1.002 119.312 120.400 -0.144 0.000 2.149 273 D HA -0.071 4.567 4.640 -0.004 0.000 0.201 273 D C 2.259 178.512 176.300 -0.078 0.000 0.972 273 D CA 0.999 54.963 54.000 -0.060 0.000 0.835 273 D CB -0.011 40.730 40.800 -0.099 0.000 0.966 273 D HN 0.386 nan 8.370 nan 0.000 0.476 274 R N 0.164 120.596 120.500 -0.113 0.000 2.090 274 R HA -0.039 4.299 4.340 -0.004 0.000 0.228 274 R C 2.168 178.442 176.300 -0.042 0.000 1.110 274 R CA 0.764 56.815 56.100 -0.083 0.000 0.973 274 R CB -0.091 30.157 30.300 -0.087 0.000 0.869 274 R HN 0.228 nan 8.270 nan 0.000 0.440 275 E N 1.039 121.216 120.200 -0.039 0.000 2.051 275 E HA -0.161 4.186 4.350 -0.004 0.000 0.192 275 E C 2.093 178.704 176.600 0.018 0.000 0.991 275 E CA 1.048 57.437 56.400 -0.018 0.000 0.799 275 E CB -0.068 29.623 29.700 -0.016 0.000 0.748 275 E HN 0.302 nan 8.360 nan 0.000 0.449 276 L N 0.425 121.675 121.223 0.045 0.000 2.079 276 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 276 L C 2.531 179.427 176.870 0.043 0.000 1.081 276 L CA 0.678 55.560 54.840 0.070 0.000 0.752 276 L CB -0.374 41.714 42.059 0.048 0.000 0.896 276 L HN 0.019 nan 8.230 nan 0.000 0.433 277 V N -1.032 118.893 119.914 0.017 0.000 2.295 277 V HA -0.249 3.869 4.120 -0.004 0.000 0.246 277 V C 2.381 178.496 176.094 0.035 0.000 1.049 277 V CA 1.554 63.863 62.300 0.016 0.000 1.024 277 V CB -0.360 31.461 31.823 -0.003 0.000 0.648 277 V HN 0.194 nan 8.190 nan 0.000 0.447 278 V N 0.001 119.934 119.914 0.032 0.000 2.343 278 V HA -0.242 3.875 4.120 -0.004 0.000 0.247 278 V C 2.237 178.389 176.094 0.097 0.000 1.051 278 V CA 2.102 64.431 62.300 0.049 0.000 1.036 278 V CB -0.509 31.322 31.823 0.013 0.000 0.654 278 V HN 0.444 nan 8.190 nan 0.000 0.451 279 I N -0.273 120.347 120.570 0.083 0.000 2.208 279 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 279 I C 2.280 178.535 176.117 0.231 0.000 1.097 279 I CA 1.883 63.278 61.300 0.158 0.000 1.363 279 I CB -0.394 37.684 38.000 0.129 0.000 1.051 279 I HN 0.266 nan 8.210 nan 0.000 0.413 280 I N 0.647 121.296 120.570 0.131 0.000 2.394 280 I HA -0.160 4.008 4.170 -0.004 0.000 0.251 280 I C 2.547 178.693 176.117 0.048 0.000 1.136 280 I CA 1.454 62.807 61.300 0.089 0.000 1.425 280 I CB -0.663 37.376 38.000 0.065 0.000 1.079 280 I HN 0.252 nan 8.210 nan 0.000 0.425 281 G N -0.318 108.519 108.800 0.061 0.000 2.551 281 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.216 281 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.216 281 G C 1.350 176.230 174.900 -0.034 0.000 1.137 281 G CA -0.067 45.035 45.100 0.003 0.000 0.798 281 G HN 0.519 nan 8.290 nan 0.000 0.536 282 W N 1.709 122.943 121.300 -0.109 0.000 2.443 282 W HA 0.250 4.907 4.660 -0.004 0.000 0.296 282 W C 2.426 178.834 176.519 -0.184 0.000 1.202 282 W CA 1.497 58.792 57.345 -0.083 0.000 1.312 282 W CB -0.145 29.277 29.460 -0.063 0.000 1.120 282 W HN 0.161 nan 8.180 nan 0.000 0.536 283 A N 1.177 123.721 122.820 -0.459 0.000 2.024 283 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 283 A C 1.971 179.082 177.584 -0.788 0.000 1.164 283 A CA 2.921 54.355 52.037 -1.004 0.000 0.643 283 A CB -1.412 17.048 19.000 -0.900 0.000 0.806 283 A HN 0.350 nan 8.150 nan 0.000 0.451 284 K N -1.019 119.121 120.400 -0.433 0.000 2.283 284 K HA -0.129 4.189 4.320 -0.004 0.000 0.202 284 K C 1.597 178.007 176.600 -0.316 0.000 1.048 284 K CA 1.531 57.665 56.287 -0.254 0.000 0.948 284 K CB -0.891 31.453 32.500 -0.260 0.000 0.742 284 K HN 0.795 nan 8.250 nan 0.000 0.458 285 H N -0.732 118.193 119.070 -0.242 0.000 2.539 285 H HA 0.306 4.860 4.556 -0.003 0.000 0.269 285 H C 0.004 175.231 175.328 -0.167 0.000 0.980 285 H CA -0.466 55.495 56.048 -0.146 0.000 1.152 285 H CB -0.008 29.635 29.762 -0.198 0.000 1.407 285 H HN 0.326 nan 8.280 nan 0.000 0.564 286 I N 3.769 124.166 120.570 -0.289 0.000 2.436 286 I HA 0.068 4.236 4.170 -0.004 0.000 0.289 286 I C -1.976 174.121 176.117 -0.033 0.000 1.083 286 I CA -1.731 59.421 61.300 -0.247 0.000 1.372 286 I CB 0.726 38.431 38.000 -0.491 0.000 1.408 286 I HN -0.222 nan 8.210 nan 0.000 0.516 287 P HA -0.071 nan 4.420 nan 0.000 0.257 287 P C 0.855 178.171 177.300 0.028 0.000 1.162 287 P CA 0.866 63.974 63.100 0.013 0.000 0.762 287 P CB 0.312 32.008 31.700 -0.008 0.000 0.753 288 G N 2.505 111.325 108.800 0.033 0.000 2.179 288 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.260 288 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.260 288 G C 0.631 175.570 174.900 0.066 0.000 0.977 288 G CA 0.241 45.362 45.100 0.034 0.000 0.641 288 G HN 0.513 nan 8.290 nan 0.000 0.533 289 F N 2.694 122.600 119.950 -0.072 0.000 2.094 289 F HA 0.045 4.570 4.527 -0.003 0.000 0.291 289 F C 2.718 178.477 175.800 -0.068 0.000 1.109 289 F CA 2.351 60.303 58.000 -0.080 0.000 1.221 289 F CB -0.538 38.385 39.000 -0.129 0.000 1.014 289 F HN 0.421 nan 8.300 nan 0.000 0.473 290 S N -0.794 114.977 115.700 0.118 0.000 2.493 290 S HA -0.199 4.269 4.470 -0.004 0.000 0.243 290 S C 1.688 176.230 174.600 -0.097 0.000 0.991 290 S CA 1.348 59.536 58.200 -0.020 0.000 0.957 290 S CB -1.675 61.558 63.200 0.055 0.000 0.756 290 S HN 0.635 nan 8.310 nan 0.000 0.521 291 T N -0.591 113.910 114.554 -0.088 0.000 3.100 291 T HA 0.364 4.712 4.350 -0.004 0.000 0.253 291 T C 0.766 175.396 174.700 -0.118 0.000 1.118 291 T CA -0.326 61.726 62.100 -0.080 0.000 1.058 291 T CB -0.487 68.353 68.868 -0.047 0.000 0.953 291 T HN 0.346 nan 8.240 nan 0.000 0.515 292 L N 2.448 123.552 121.223 -0.198 0.000 2.470 292 L HA 0.344 4.682 4.340 -0.004 0.000 0.243 292 L C 1.257 178.015 176.870 -0.188 0.000 1.227 292 L CA -0.790 53.924 54.840 -0.209 0.000 0.824 292 L CB 0.188 42.052 42.059 -0.325 0.000 1.175 292 L HN 0.309 nan 8.230 nan 0.000 0.503 293 S N -0.374 115.235 115.700 -0.151 0.000 2.624 293 S HA 0.135 4.603 4.470 -0.004 0.000 0.263 293 S C 0.654 175.171 174.600 -0.138 0.000 1.287 293 S CA -0.639 57.492 58.200 -0.114 0.000 0.990 293 S CB 0.926 64.079 63.200 -0.077 0.000 0.950 293 S HN 0.460 nan 8.310 nan 0.000 0.561 294 L N 1.080 122.246 121.223 -0.096 0.000 2.217 294 L HA 0.151 4.489 4.340 -0.004 0.000 0.211 294 L C 2.625 179.453 176.870 -0.070 0.000 1.107 294 L CA 1.911 56.702 54.840 -0.083 0.000 0.783 294 L CB -1.564 40.465 42.059 -0.051 0.000 0.919 294 L HN 0.961 nan 8.230 nan 0.000 0.442 295 A N -0.810 121.975 122.820 -0.059 0.000 1.855 295 A HA -0.195 4.123 4.320 -0.004 0.000 0.215 295 A C 1.996 179.557 177.584 -0.039 0.000 1.191 295 A CA 1.838 53.852 52.037 -0.038 0.000 0.613 295 A CB -0.650 18.335 19.000 -0.025 0.000 0.829 295 A HN 0.418 nan 8.150 nan 0.000 0.442 296 D N -0.242 120.115 120.400 -0.072 0.000 2.078 296 D HA -0.163 4.475 4.640 -0.004 0.000 0.193 296 D C 2.201 178.428 176.300 -0.123 0.000 0.990 296 D CA 1.600 55.549 54.000 -0.085 0.000 0.827 296 D CB -0.698 40.028 40.800 -0.123 0.000 0.975 296 D HN 0.592 nan 8.370 nan 0.000 0.451 297 Q N -0.267 119.369 119.800 -0.272 0.000 2.173 297 Q HA -0.174 4.164 4.340 -0.004 0.000 0.208 297 Q C 2.261 178.284 176.000 0.038 0.000 0.989 297 Q CA 1.284 56.867 55.803 -0.366 0.000 0.872 297 Q CB -0.187 28.281 28.738 -0.450 0.000 0.909 297 Q HN 0.386 nan 8.270 nan 0.000 0.420 298 M N -0.467 119.143 119.600 0.016 0.000 2.288 298 M HA -0.073 4.405 4.480 -0.004 0.000 0.266 298 M C 2.167 178.515 176.300 0.079 0.000 1.072 298 M CA 0.830 56.166 55.300 0.060 0.000 1.132 298 M CB 0.162 32.772 32.600 0.016 0.000 1.386 298 M HN 0.073 nan 8.290 nan 0.000 0.432 299 S N 1.134 116.873 115.700 0.066 0.000 2.368 299 S HA -0.039 4.428 4.470 -0.004 0.000 0.224 299 S C 1.894 176.574 174.600 0.134 0.000 1.029 299 S CA 1.036 59.295 58.200 0.099 0.000 0.988 299 S CB -0.381 62.879 63.200 0.101 0.000 0.838 299 S HN 0.386 nan 8.310 nan 0.000 0.462 300 L N 1.032 122.342 121.223 0.145 0.000 1.994 300 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 300 L C 2.421 179.420 176.870 0.216 0.000 1.071 300 L CA 1.199 56.152 54.840 0.188 0.000 0.745 300 L CB -0.731 41.490 42.059 0.269 0.000 0.892 300 L HN 0.276 nan 8.230 nan 0.000 0.431 301 L N -0.055 121.321 121.223 0.255 0.000 1.990 301 L HA -0.269 4.069 4.340 -0.004 0.000 0.213 301 L C 2.891 179.937 176.870 0.293 0.000 1.072 301 L CA 1.748 56.740 54.840 0.254 0.000 0.755 301 L CB -0.596 41.604 42.059 0.235 0.000 0.889 301 L HN 0.490 nan 8.230 nan 0.000 0.432 302 Q N -1.828 118.110 119.800 0.231 0.000 2.436 302 Q HA -0.136 4.202 4.340 -0.004 0.000 0.209 302 Q C 1.946 178.185 176.000 0.398 0.000 0.965 302 Q CA 1.441 57.415 55.803 0.286 0.000 0.910 302 Q CB -0.117 28.682 28.738 0.102 0.000 0.980 302 Q HN 0.258 nan 8.270 nan 0.000 0.491 303 S N -0.512 115.347 115.700 0.265 0.000 2.503 303 S HA 0.295 4.763 4.470 -0.004 0.000 0.217 303 S C 1.475 176.133 174.600 0.097 0.000 0.999 303 S CA 0.428 58.735 58.200 0.178 0.000 0.914 303 S CB 0.263 63.542 63.200 0.132 0.000 0.782 303 S HN 0.546 nan 8.310 nan 0.000 0.520 304 A N 0.747 123.644 122.820 0.128 0.000 2.358 304 A HA 0.224 4.542 4.320 -0.004 0.000 0.223 304 A C 1.688 179.249 177.584 -0.038 0.000 1.218 304 A CA 0.053 52.105 52.037 0.025 0.000 0.942 304 A CB -0.593 18.450 19.000 0.072 0.000 1.005 304 A HN 0.798 nan 8.150 nan 0.000 0.514 305 W N -0.489 120.836 121.300 0.041 0.000 2.290 305 W HA -0.306 4.352 4.660 -0.003 0.000 0.311 305 W C 1.321 177.853 176.519 0.021 0.000 1.238 305 W CA 1.875 59.240 57.345 0.034 0.000 1.255 305 W CB -1.118 28.363 29.460 0.036 0.000 1.145 305 W HN 0.346 nan 8.180 nan 0.000 0.506 306 M N 1.528 120.490 119.600 -1.064 0.000 2.394 306 M HA -0.032 4.446 4.480 -0.004 0.000 0.264 306 M C 2.034 178.123 176.300 -0.351 0.000 1.073 306 M CA 1.707 56.507 55.300 -0.833 0.000 1.111 306 M CB -0.499 31.464 32.600 -1.062 0.000 1.401 306 M HN 0.034 nan 8.290 nan 0.000 0.448 307 E N -0.405 119.640 120.200 -0.260 0.000 2.107 307 E HA -0.090 4.257 4.350 -0.004 0.000 0.191 307 E C 1.865 178.409 176.600 -0.094 0.000 0.982 307 E CA 1.200 57.520 56.400 -0.132 0.000 0.809 307 E CB -0.094 29.551 29.700 -0.092 0.000 0.756 307 E HN 0.526 nan 8.360 nan 0.000 0.459 308 I N 0.890 121.407 120.570 -0.088 0.000 2.394 308 I HA -0.237 3.931 4.170 -0.004 0.000 0.251 308 I C 2.147 178.206 176.117 -0.098 0.000 1.136 308 I CA 0.757 61.993 61.300 -0.106 0.000 1.425 308 I CB -0.090 37.870 38.000 -0.067 0.000 1.079 308 I HN 0.135 nan 8.210 nan 0.000 0.425 309 L N 0.322 121.510 121.223 -0.059 0.000 2.044 309 L HA -0.149 4.189 4.340 -0.004 0.000 0.205 309 L C 2.515 179.362 176.870 -0.038 0.000 1.075 309 L CA 1.405 56.227 54.840 -0.030 0.000 0.747 309 L CB -0.344 41.724 42.059 0.015 0.000 0.903 309 L HN 0.163 nan 8.230 nan 0.000 0.435 310 I N -0.326 120.212 120.570 -0.053 0.000 2.286 310 I HA -0.316 3.852 4.170 -0.004 0.000 0.248 310 I C 2.501 178.614 176.117 -0.006 0.000 1.115 310 I CA 1.148 62.424 61.300 -0.039 0.000 1.392 310 I CB -0.154 37.825 38.000 -0.035 0.000 1.065 310 I HN 0.246 nan 8.210 nan 0.000 0.418 311 L N 0.448 121.682 121.223 0.019 0.000 2.079 311 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 311 L C 2.556 179.564 176.870 0.230 0.000 1.081 311 L CA 1.759 56.660 54.840 0.102 0.000 0.752 311 L CB -0.930 41.146 42.059 0.028 0.000 0.896 311 L HN 0.346 nan 8.230 nan 0.000 0.433 312 G N -0.969 107.917 108.800 0.144 0.000 2.404 312 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.215 312 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.215 312 G C 1.570 176.451 174.900 -0.032 0.000 1.174 312 G CA 0.805 45.982 45.100 0.129 0.000 0.780 312 G HN 0.222 nan 8.290 nan 0.000 0.537 313 V N 0.391 120.245 119.914 -0.101 0.000 2.295 313 V HA -0.162 3.956 4.120 -0.004 0.000 0.246 313 V C 2.999 178.965 176.094 -0.215 0.000 1.049 313 V CA 1.407 63.561 62.300 -0.243 0.000 1.024 313 V CB -0.439 31.148 31.823 -0.393 0.000 0.648 313 V HN 0.227 nan 8.190 nan 0.000 0.447 314 V N -0.960 118.885 119.914 -0.116 0.000 2.287 314 V HA -0.338 3.780 4.120 -0.004 0.000 0.248 314 V C 2.178 178.196 176.094 -0.128 0.000 1.053 314 V CA 2.689 64.947 62.300 -0.070 0.000 1.027 314 V CB -0.671 31.185 31.823 0.055 0.000 0.646 314 V HN 0.676 nan 8.190 nan 0.000 0.447 315 Y N 1.040 121.167 120.300 -0.287 0.000 2.097 315 Y HA -0.265 4.283 4.550 -0.005 0.000 0.282 315 Y C 2.746 178.420 175.900 -0.377 0.000 1.152 315 Y CA 1.930 59.737 58.100 -0.488 0.000 1.136 315 Y CB -0.170 37.585 38.460 -1.176 0.000 0.975 315 Y HN 0.096 nan 8.280 nan 0.000 0.498 316 R N -0.577 119.711 120.500 -0.354 0.000 2.159 316 R HA -0.133 4.204 4.340 -0.004 0.000 0.237 316 R C 1.983 178.091 176.300 -0.321 0.000 1.131 316 R CA 1.435 57.342 56.100 -0.323 0.000 0.982 316 R CB -0.356 29.799 30.300 -0.242 0.000 0.868 316 R HN 0.244 nan 8.270 nan 0.000 0.453 317 S N 0.542 116.060 115.700 -0.303 0.000 2.593 317 S HA 0.045 4.512 4.470 -0.004 0.000 0.217 317 S C 1.444 176.016 174.600 -0.046 0.000 0.966 317 S CA -0.081 57.986 58.200 -0.222 0.000 0.914 317 S CB 0.097 63.161 63.200 -0.226 0.000 0.776 317 S HN 0.066 nan 8.310 nan 0.000 0.523 318 L N 2.563 123.685 121.223 -0.168 0.000 2.089 318 L HA -0.118 4.220 4.340 -0.004 0.000 0.213 318 L C 2.226 179.079 176.870 -0.029 0.000 1.079 318 L CA 1.748 56.506 54.840 -0.137 0.000 0.758 318 L CB -1.166 40.695 42.059 -0.330 0.000 0.891 318 L HN 0.424 nan 8.230 nan 0.000 0.433 319 S N -2.636 113.094 115.700 0.050 0.000 2.660 319 S HA 0.219 4.687 4.470 -0.004 0.000 0.227 319 S C 0.293 174.846 174.600 -0.077 0.000 0.948 319 S CA -0.569 57.623 58.200 -0.014 0.000 0.948 319 S CB -0.556 62.581 63.200 -0.105 0.000 0.779 319 S HN 0.114 nan 8.310 nan 0.000 0.487 320 F N 0.768 120.666 119.950 -0.086 0.000 2.594 320 F HA 0.669 5.193 4.527 -0.004 0.000 0.335 320 F C 0.274 176.047 175.800 -0.045 0.000 1.058 320 F CA -1.310 56.654 58.000 -0.060 0.000 0.981 320 F CB 1.313 40.277 39.000 -0.060 0.000 1.289 320 F HN -0.065 nan 8.300 nan 0.000 0.490 321 E N 0.553 120.839 120.200 0.144 0.000 2.129 321 E HA 0.275 4.622 4.350 -0.004 0.000 0.268 321 E C -1.118 175.534 176.600 0.086 0.000 0.900 321 E CA -0.384 56.062 56.400 0.076 0.000 0.755 321 E CB 0.733 30.451 29.700 0.030 0.000 1.117 321 E HN 0.499 nan 8.360 nan 0.000 0.410 322 D N 1.978 122.416 120.400 0.063 0.000 2.811 322 D HA -0.232 4.406 4.640 -0.004 0.000 0.231 322 D C -0.532 175.800 176.300 0.053 0.000 1.157 322 D CA 1.150 55.179 54.000 0.048 0.000 0.716 322 D CB -0.530 40.294 40.800 0.040 0.000 1.077 322 D HN 0.439 nan 8.370 nan 0.000 0.428 323 E N -0.523 119.713 120.200 0.060 0.000 2.312 323 E HA 0.652 5.000 4.350 -0.004 0.000 0.267 323 E C -0.487 176.064 176.600 -0.081 0.000 0.894 323 E CA -0.956 55.458 56.400 0.024 0.000 0.773 323 E CB 1.932 31.682 29.700 0.083 0.000 1.241 323 E HN 0.022 nan 8.360 nan 0.000 0.432 324 L N 1.953 123.103 121.223 -0.122 0.000 2.349 324 L HA 0.394 4.732 4.340 -0.004 0.000 0.278 324 L C -0.734 175.941 176.870 -0.325 0.000 0.996 324 L CA -0.953 53.734 54.840 -0.255 0.000 0.825 324 L CB 1.864 43.760 42.059 -0.271 0.000 1.243 324 L HN 0.277 nan 8.230 nan 0.000 0.412 325 V N 4.149 123.794 119.914 -0.448 0.000 2.258 325 V HA 0.050 4.168 4.120 -0.004 0.000 0.258 325 V C 0.556 176.472 176.094 -0.297 0.000 1.121 325 V CA -0.123 61.942 62.300 -0.391 0.000 0.942 325 V CB -0.128 31.356 31.823 -0.564 0.000 1.170 325 V HN 0.643 nan 8.190 nan 0.000 0.487 326 Y N 2.610 122.839 120.300 -0.118 0.000 2.224 326 Y HA 0.131 4.680 4.550 -0.003 0.000 0.289 326 Y C 1.383 177.204 175.900 -0.132 0.000 1.146 326 Y CA 1.431 59.454 58.100 -0.128 0.000 1.182 326 Y CB 0.225 38.585 38.460 -0.167 0.000 0.983 326 Y HN 0.635 nan 8.280 nan 0.000 0.524 327 A N -1.401 121.455 122.820 0.060 0.000 2.609 327 A HA 0.383 4.701 4.320 -0.004 0.000 0.291 327 A C -0.028 177.545 177.584 -0.017 0.000 1.096 327 A CA -0.461 51.559 52.037 -0.028 0.000 0.684 327 A CB 0.463 19.472 19.000 0.014 0.000 1.282 327 A HN 0.003 nan 8.150 nan 0.000 0.412 328 D N 0.553 120.912 120.400 -0.068 0.000 2.144 328 D HA -0.126 4.512 4.640 -0.004 0.000 0.199 328 D C 0.895 177.263 176.300 0.113 0.000 0.984 328 D CA 2.092 56.107 54.000 0.024 0.000 0.834 328 D CB 0.008 40.852 40.800 0.072 0.000 0.955 328 D HN 0.709 nan 8.370 nan 0.000 0.465 329 D N -1.547 118.970 120.400 0.194 0.000 2.328 329 D HA -0.117 4.521 4.640 -0.004 0.000 0.226 329 D C -0.369 176.033 176.300 0.170 0.000 1.066 329 D CA -0.226 53.890 54.000 0.194 0.000 0.861 329 D CB -0.482 40.483 40.800 0.275 0.000 0.912 329 D HN 0.140 nan 8.370 nan 0.000 0.521 330 Y N 0.527 120.856 120.300 0.048 0.000 2.422 330 Y HA 0.381 4.928 4.550 -0.004 0.000 0.344 330 Y C -1.455 174.471 175.900 0.043 0.000 1.097 330 Y CA -1.167 56.960 58.100 0.045 0.000 1.307 330 Y CB 0.589 39.076 38.460 0.045 0.000 1.102 330 Y HN -0.154 nan 8.280 nan 0.000 0.520 331 I N 5.833 126.490 120.570 0.145 0.000 2.406 331 I HA 0.450 4.618 4.170 -0.004 0.000 0.290 331 I C -0.540 175.645 176.117 0.113 0.000 0.999 331 I CA -0.698 60.652 61.300 0.083 0.000 1.124 331 I CB 1.666 39.638 38.000 -0.046 0.000 1.289 331 I HN 0.403 nan 8.210 nan 0.000 0.441 332 M N 5.582 125.287 119.600 0.176 0.000 2.238 332 M HA 0.307 4.785 4.480 -0.004 0.000 0.350 332 M C -0.804 175.554 176.300 0.096 0.000 1.138 332 M CA -0.698 54.700 55.300 0.164 0.000 1.040 332 M CB 1.467 34.229 32.600 0.270 0.000 1.639 332 M HN 0.535 nan 8.290 nan 0.000 0.451 333 D N 0.939 121.384 120.400 0.075 0.000 2.588 333 D HA 0.266 4.904 4.640 -0.004 0.000 0.268 333 D C 0.455 176.792 176.300 0.061 0.000 1.176 333 D CA -0.593 53.444 54.000 0.062 0.000 1.080 333 D CB 0.655 41.486 40.800 0.053 0.000 1.186 333 D HN 0.554 nan 8.370 nan 0.000 0.619 334 E N -0.374 119.856 120.200 0.050 0.000 2.023 334 E HA -0.222 4.126 4.350 -0.004 0.000 0.196 334 E C 1.274 177.900 176.600 0.044 0.000 1.003 334 E CA 1.917 58.345 56.400 0.046 0.000 0.809 334 E CB -0.261 29.461 29.700 0.037 0.000 0.755 334 E HN 0.490 nan 8.360 nan 0.000 0.449 335 D N 0.732 121.153 120.400 0.036 0.000 2.157 335 D HA -0.236 4.402 4.640 -0.004 0.000 0.191 335 D C 2.003 178.324 176.300 0.035 0.000 1.004 335 D CA 1.534 55.552 54.000 0.031 0.000 0.854 335 D CB -0.315 40.499 40.800 0.023 0.000 0.936 335 D HN 0.244 nan 8.370 nan 0.000 0.446 336 Q N 0.107 119.933 119.800 0.042 0.000 2.050 336 Q HA -0.134 4.204 4.340 -0.004 0.000 0.202 336 Q C 2.393 178.433 176.000 0.067 0.000 0.980 336 Q CA 1.700 57.533 55.803 0.051 0.000 0.840 336 Q CB -0.274 28.500 28.738 0.058 0.000 0.898 336 Q HN 0.419 nan 8.270 nan 0.000 0.424 337 S N 0.935 116.682 115.700 0.079 0.000 2.399 337 S HA -0.153 4.315 4.470 -0.004 0.000 0.231 337 S C 1.707 176.343 174.600 0.059 0.000 1.022 337 S CA 1.056 59.305 58.200 0.082 0.000 0.983 337 S CB -0.159 63.097 63.200 0.094 0.000 0.803 337 S HN 0.245 nan 8.310 nan 0.000 0.480 338 K N 1.487 121.917 120.400 0.050 0.000 2.025 338 K HA 0.106 4.424 4.320 -0.004 0.000 0.207 338 K C 2.026 178.648 176.600 0.036 0.000 1.049 338 K CA 1.463 57.775 56.287 0.041 0.000 0.933 338 K CB -0.597 31.923 32.500 0.033 0.000 0.714 338 K HN 0.401 nan 8.250 nan 0.000 0.438 339 L N 0.205 121.448 121.223 0.034 0.000 2.353 339 L HA -0.091 4.247 4.340 -0.004 0.000 0.220 339 L C 2.119 179.007 176.870 0.030 0.000 1.133 339 L CA 0.733 55.590 54.840 0.029 0.000 0.798 339 L CB -0.536 41.539 42.059 0.028 0.000 0.922 339 L HN 0.160 nan 8.230 nan 0.000 0.445 340 A N -0.329 122.512 122.820 0.035 0.000 2.343 340 A HA 0.433 4.751 4.320 -0.004 0.000 0.223 340 A C 1.649 179.243 177.584 0.016 0.000 1.214 340 A CA 0.493 52.544 52.037 0.023 0.000 0.900 340 A CB 0.040 19.055 19.000 0.024 0.000 0.942 340 A HN 0.427 nan 8.150 nan 0.000 0.507 341 G N -0.341 108.480 108.800 0.034 0.000 2.246 341 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.273 341 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.273 341 G C 0.215 175.168 174.900 0.088 0.000 1.055 341 G CA 0.579 45.713 45.100 0.056 0.000 0.851 341 G HN 0.623 nan 8.290 nan 0.000 0.500 342 L N -0.795 120.457 121.223 0.048 0.000 3.218 342 L HA 0.347 4.685 4.340 -0.004 0.000 0.279 342 L C 2.043 178.952 176.870 0.065 0.000 1.287 342 L CA -0.562 54.293 54.840 0.025 0.000 1.024 342 L CB 0.420 42.461 42.059 -0.029 0.000 1.409 342 L HN 0.234 nan 8.230 nan 0.000 0.580 343 L N -0.011 121.255 121.223 0.071 0.000 2.046 343 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 343 L C 2.018 178.929 176.870 0.067 0.000 1.077 343 L CA 2.022 56.901 54.840 0.065 0.000 0.747 343 L CB -0.185 41.906 42.059 0.053 0.000 0.896 343 L HN 0.314 nan 8.230 nan 0.000 0.432 344 D N -0.512 119.935 120.400 0.078 0.000 2.075 344 D HA -0.227 4.410 4.640 -0.004 0.000 0.196 344 D C 2.288 178.638 176.300 0.082 0.000 0.985 344 D CA 1.572 55.618 54.000 0.077 0.000 0.834 344 D CB -0.401 40.451 40.800 0.087 0.000 0.987 344 D HN 0.345 nan 8.370 nan 0.000 0.452 345 L N 1.006 122.292 121.223 0.105 0.000 2.021 345 L HA -0.267 4.071 4.340 -0.004 0.000 0.215 345 L C 2.047 178.970 176.870 0.089 0.000 1.074 345 L CA 1.480 56.381 54.840 0.102 0.000 0.760 345 L CB -0.248 41.863 42.059 0.087 0.000 0.889 345 L HN -0.017 nan 8.230 nan 0.000 0.433 346 N N 0.207 118.962 118.700 0.092 0.000 2.142 346 N HA -0.177 4.560 4.740 -0.004 0.000 0.186 346 N C 1.516 177.058 175.510 0.053 0.000 1.023 346 N CA 1.530 54.632 53.050 0.086 0.000 0.852 346 N CB -0.360 38.190 38.487 0.106 0.000 0.998 346 N HN 0.397 nan 8.380 nan 0.000 0.424 347 N N -0.145 118.585 118.700 0.051 0.000 2.223 347 N HA -0.072 4.666 4.740 -0.004 0.000 0.185 347 N C 1.538 177.066 175.510 0.029 0.000 1.016 347 N CA 0.831 53.903 53.050 0.037 0.000 0.863 347 N CB -0.002 38.507 38.487 0.036 0.000 0.983 347 N HN 0.236 nan 8.380 nan 0.000 0.429 348 A N 1.215 124.057 122.820 0.035 0.000 1.873 348 A HA -0.068 4.250 4.320 -0.004 0.000 0.215 348 A C 2.043 179.639 177.584 0.021 0.000 1.186 348 A CA 0.879 52.933 52.037 0.028 0.000 0.616 348 A CB -0.519 18.504 19.000 0.038 0.000 0.823 348 A HN 0.194 nan 8.150 nan 0.000 0.442 349 I N -0.282 120.303 120.570 0.025 0.000 2.454 349 I HA -0.210 3.958 4.170 -0.004 0.000 0.254 349 I C 2.030 178.148 176.117 0.003 0.000 1.156 349 I CA 0.941 62.247 61.300 0.010 0.000 1.433 349 I CB -0.281 37.715 38.000 -0.007 0.000 1.082 349 I HN 0.281 nan 8.210 nan 0.000 0.432 350 L N 0.017 121.243 121.223 0.005 0.000 2.395 350 L HA -0.129 4.208 4.340 -0.004 0.000 0.218 350 L C 2.508 179.382 176.870 0.006 0.000 1.130 350 L CA 0.699 55.541 54.840 0.004 0.000 0.826 350 L CB -0.344 41.721 42.059 0.009 0.000 0.941 350 L HN 0.356 nan 8.230 nan 0.000 0.451 351 Q N 0.306 120.108 119.800 0.002 0.000 2.049 351 Q HA -0.185 4.153 4.340 -0.004 0.000 0.198 351 Q C 2.405 178.388 176.000 -0.029 0.000 0.971 351 Q CA 1.278 57.074 55.803 -0.012 0.000 0.833 351 Q CB 0.084 28.815 28.738 -0.011 0.000 0.896 351 Q HN 0.481 nan 8.270 nan 0.000 0.434 352 L N -0.103 121.112 121.223 -0.014 0.000 2.042 352 L HA -0.225 4.113 4.340 -0.004 0.000 0.210 352 L C 2.360 179.261 176.870 0.051 0.000 1.076 352 L CA 0.916 55.748 54.840 -0.013 0.000 0.749 352 L CB -0.315 41.791 42.059 0.078 0.000 0.893 352 L HN 0.157 nan 8.230 nan 0.000 0.432 353 V N 0.019 119.978 119.914 0.075 0.000 2.231 353 V HA -0.396 3.721 4.120 -0.004 0.000 0.248 353 V C 2.526 178.660 176.094 0.067 0.000 1.054 353 V CA 2.257 64.612 62.300 0.091 0.000 1.015 353 V CB -0.585 31.255 31.823 0.028 0.000 0.638 353 V HN 0.473 nan 8.190 nan 0.000 0.444 354 K N -0.292 120.119 120.400 0.018 0.000 2.044 354 K HA -0.275 4.043 4.320 -0.004 0.000 0.210 354 K C 2.406 178.994 176.600 -0.019 0.000 1.049 354 K CA 1.713 58.001 56.287 0.002 0.000 0.927 354 K CB -0.180 32.313 32.500 -0.010 0.000 0.713 354 K HN 0.190 nan 8.250 nan 0.000 0.443 355 K N 0.063 120.413 120.400 -0.084 0.000 2.032 355 K HA -0.164 4.154 4.320 -0.004 0.000 0.209 355 K C 2.188 178.716 176.600 -0.121 0.000 1.048 355 K CA 1.648 57.838 56.287 -0.161 0.000 0.927 355 K CB -0.353 31.954 32.500 -0.321 0.000 0.712 355 K HN 0.251 nan 8.250 nan 0.000 0.441 356 Y N 1.020 121.324 120.300 0.008 0.000 2.314 356 Y HA -0.074 4.474 4.550 -0.004 0.000 0.293 356 Y C 2.443 178.345 175.900 0.004 0.000 1.129 356 Y CA 1.050 59.161 58.100 0.017 0.000 1.201 356 Y CB -0.206 38.274 38.460 0.033 0.000 0.999 356 Y HN 0.049 nan 8.280 nan 0.000 0.541 357 K N -0.417 120.071 120.400 0.147 0.000 2.032 357 K HA -0.200 4.118 4.320 -0.004 0.000 0.209 357 K C 2.580 179.212 176.600 0.053 0.000 1.048 357 K CA 1.489 57.816 56.287 0.068 0.000 0.927 357 K CB -0.345 32.178 32.500 0.039 0.000 0.712 357 K HN 0.151 nan 8.250 nan 0.000 0.441 358 S N 0.231 115.955 115.700 0.039 0.000 2.400 358 S HA -0.113 4.355 4.470 -0.004 0.000 0.232 358 S C 1.666 176.285 174.600 0.032 0.000 1.025 358 S CA 1.321 59.534 58.200 0.022 0.000 0.993 358 S CB -0.049 63.150 63.200 -0.002 0.000 0.808 358 S HN 0.265 nan 8.310 nan 0.000 0.478 359 M N 0.203 119.836 119.600 0.056 0.000 2.428 359 M HA 0.266 4.744 4.480 -0.004 0.000 0.239 359 M C -0.065 176.282 176.300 0.079 0.000 1.121 359 M CA 0.165 55.501 55.300 0.061 0.000 1.019 359 M CB 0.151 32.798 32.600 0.078 0.000 1.485 359 M HN 0.029 nan 8.290 nan 0.000 0.484 360 K N 1.603 122.057 120.400 0.089 0.000 3.393 360 K HA -0.154 4.164 4.320 -0.004 0.000 0.272 360 K C -0.540 176.131 176.600 0.119 0.000 1.004 360 K CA -0.068 56.273 56.287 0.089 0.000 0.764 360 K CB -2.006 30.545 32.500 0.085 0.000 1.373 360 K HN 0.263 nan 8.250 nan 0.000 0.458 361 L N 2.043 123.353 121.223 0.146 0.000 2.615 361 L HA -0.035 4.303 4.340 -0.004 0.000 0.271 361 L C 0.496 177.476 176.870 0.184 0.000 1.183 361 L CA 0.952 55.890 54.840 0.162 0.000 0.933 361 L CB 0.276 42.421 42.059 0.144 0.000 1.199 361 L HN 0.144 nan 8.230 nan 0.000 0.487 362 E N 4.274 124.588 120.200 0.190 0.000 2.318 362 E HA 0.107 4.454 4.350 -0.004 0.000 0.265 362 E C 0.477 177.167 176.600 0.151 0.000 1.069 362 E CA -0.649 55.873 56.400 0.204 0.000 0.893 362 E CB 0.946 30.789 29.700 0.238 0.000 1.076 362 E HN 0.529 nan 8.360 nan 0.000 0.414 363 K N 1.284 121.757 120.400 0.122 0.000 2.113 363 K HA -0.266 4.052 4.320 -0.004 0.000 0.208 363 K C 1.290 177.836 176.600 -0.090 0.000 1.047 363 K CA 1.746 57.991 56.287 -0.069 0.000 0.928 363 K CB 0.090 32.576 32.500 -0.022 0.000 0.716 363 K HN 0.392 nan 8.250 nan 0.000 0.446 364 E N 0.504 120.623 120.200 -0.135 0.000 2.153 364 E HA -0.162 4.186 4.350 -0.004 0.000 0.194 364 E C 1.641 178.013 176.600 -0.380 0.000 0.988 364 E CA 1.383 57.578 56.400 -0.342 0.000 0.811 364 E CB 0.069 29.322 29.700 -0.745 0.000 0.746 364 E HN 0.424 nan 8.360 nan 0.000 0.466 365 E N -0.668 119.382 120.200 -0.250 0.000 2.230 365 E HA -0.076 4.272 4.350 -0.004 0.000 0.192 365 E C 1.588 178.141 176.600 -0.079 0.000 0.987 365 E CA 0.318 56.638 56.400 -0.132 0.000 0.841 365 E CB -0.088 29.611 29.700 -0.001 0.000 0.783 365 E HN 0.240 nan 8.360 nan 0.000 0.481 366 F N 1.894 121.685 119.950 -0.265 0.000 2.084 366 F HA -0.195 4.329 4.527 -0.004 0.000 0.296 366 F C 2.183 177.815 175.800 -0.281 0.000 1.111 366 F CA 1.428 59.220 58.000 -0.346 0.000 1.224 366 F CB -0.480 38.127 39.000 -0.654 0.000 0.991 366 F HN -0.104 nan 8.300 nan 0.000 0.471 367 V N -2.017 117.630 119.914 -0.445 0.000 2.407 367 V HA -0.213 3.905 4.120 -0.004 0.000 0.248 367 V C 2.063 178.018 176.094 -0.231 0.000 1.055 367 V CA 2.415 64.456 62.300 -0.431 0.000 1.049 367 V CB -1.805 29.915 31.823 -0.171 0.000 0.662 367 V HN 0.447 nan 8.190 nan 0.000 0.455 368 T N 0.870 115.321 114.554 -0.172 0.000 2.777 368 T HA -0.029 4.319 4.350 -0.004 0.000 0.266 368 T C 1.834 176.484 174.700 -0.083 0.000 1.040 368 T CA 1.851 63.897 62.100 -0.090 0.000 1.141 368 T CB -0.377 68.446 68.868 -0.074 0.000 0.868 368 T HN 0.350 nan 8.240 nan 0.000 0.444 369 L N 1.152 122.300 121.223 -0.125 0.000 2.131 369 L HA 0.050 4.388 4.340 -0.004 0.000 0.210 369 L C 2.285 179.079 176.870 -0.125 0.000 1.092 369 L CA 1.704 56.485 54.840 -0.097 0.000 0.759 369 L CB -0.501 41.503 42.059 -0.092 0.000 0.903 369 L HN 0.114 nan 8.230 nan 0.000 0.435 370 K N -1.135 119.121 120.400 -0.240 0.000 2.031 370 K HA -0.081 4.237 4.320 -0.004 0.000 0.205 370 K C 2.061 178.698 176.600 0.061 0.000 1.049 370 K CA 1.184 57.349 56.287 -0.205 0.000 0.939 370 K CB -0.174 32.011 32.500 -0.525 0.000 0.717 370 K HN 0.314 nan 8.250 nan 0.000 0.438 371 A N 0.909 123.790 122.820 0.102 0.000 1.933 371 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 371 A C 2.086 179.680 177.584 0.016 0.000 1.175 371 A CA 1.447 53.520 52.037 0.060 0.000 0.628 371 A CB -0.602 18.389 19.000 -0.016 0.000 0.814 371 A HN 0.343 nan 8.150 nan 0.000 0.444 372 I N -0.341 120.232 120.570 0.005 0.000 2.315 372 I HA -0.251 3.917 4.170 -0.004 0.000 0.248 372 I C 2.901 179.021 176.117 0.006 0.000 1.117 372 I CA 0.945 62.246 61.300 0.003 0.000 1.404 372 I CB -0.242 37.751 38.000 -0.013 0.000 1.071 372 I HN 0.355 nan 8.210 nan 0.000 0.419 373 A N 0.504 123.326 122.820 0.003 0.000 1.969 373 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 373 A C 2.213 179.815 177.584 0.030 0.000 1.169 373 A CA 1.316 53.357 52.037 0.007 0.000 0.635 373 A CB -0.616 18.380 19.000 -0.008 0.000 0.810 373 A HN 0.366 nan 8.150 nan 0.000 0.445 374 L N -0.305 120.949 121.223 0.050 0.000 2.027 374 L HA 0.000 4.338 4.340 -0.004 0.000 0.206 374 L C 2.667 179.585 176.870 0.081 0.000 1.074 374 L CA 2.170 57.051 54.840 0.069 0.000 0.745 374 L CB -0.851 41.229 42.059 0.035 0.000 0.898 374 L HN 0.319 nan 8.230 nan 0.000 0.433 375 A N -0.782 122.076 122.820 0.064 0.000 1.930 375 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 375 A C 1.823 179.441 177.584 0.056 0.000 1.175 375 A CA 1.572 53.656 52.037 0.077 0.000 0.627 375 A CB -0.770 18.268 19.000 0.063 0.000 0.815 375 A HN 0.562 nan 8.150 nan 0.000 0.443 376 N N -0.079 118.642 118.700 0.035 0.000 2.455 376 N HA 0.055 4.793 4.740 -0.004 0.000 0.258 376 N C 1.141 176.663 175.510 0.021 0.000 1.158 376 N CA 0.642 53.704 53.050 0.020 0.000 0.893 376 N CB -0.112 38.375 38.487 0.000 0.000 1.173 376 N HN 0.390 nan 8.380 nan 0.000 0.503 377 S N -0.797 114.926 115.700 0.038 0.000 2.481 377 S HA -0.067 4.401 4.470 -0.004 0.000 0.231 377 S C 0.356 174.973 174.600 0.029 0.000 0.996 377 S CA 0.373 58.595 58.200 0.038 0.000 0.942 377 S CB -0.009 63.231 63.200 0.067 0.000 0.768 377 S HN 0.399 nan 8.310 nan 0.000 0.520 378 D N 1.008 121.423 120.400 0.025 0.000 2.907 378 D HA -0.137 4.501 4.640 -0.004 0.000 0.226 378 D C -0.200 176.108 176.300 0.012 0.000 1.141 378 D CA 0.890 54.897 54.000 0.012 0.000 0.779 378 D CB -1.649 39.153 40.800 0.003 0.000 1.095 378 D HN 0.550 nan 8.370 nan 0.000 0.430 379 S N -0.649 115.070 115.700 0.032 0.000 2.568 379 S HA 0.178 4.645 4.470 -0.004 0.000 0.282 379 S C 1.755 176.340 174.600 -0.025 0.000 1.338 379 S CA -0.134 58.092 58.200 0.044 0.000 1.045 379 S CB 0.903 64.159 63.200 0.093 0.000 0.873 379 S HN 0.181 nan 8.310 nan 0.000 0.516 380 M N 2.788 122.314 119.600 -0.123 0.000 2.216 380 M HA 0.018 4.495 4.480 -0.004 0.000 0.264 380 M C 0.662 176.753 176.300 -0.348 0.000 1.080 380 M CA 1.090 56.205 55.300 -0.310 0.000 1.153 380 M CB -0.710 31.571 32.600 -0.532 0.000 1.356 380 M HN 0.746 nan 8.290 nan 0.000 0.432 381 H N 0.708 119.782 119.070 0.007 0.000 3.109 381 H HA 0.275 4.829 4.556 -0.004 0.000 0.298 381 H C -0.407 174.920 175.328 -0.001 0.000 1.248 381 H CA -0.274 55.775 56.048 0.002 0.000 1.204 381 H CB -1.324 28.439 29.762 0.003 0.000 1.367 381 H HN 0.205 nan 8.280 nan 0.000 0.592 382 I N 0.163 120.754 120.570 0.035 0.000 2.342 382 I HA 0.101 4.269 4.170 -0.004 0.000 0.291 382 I C 0.760 176.883 176.117 0.010 0.000 1.010 382 I CA -0.124 61.192 61.300 0.026 0.000 1.308 382 I CB 0.916 38.923 38.000 0.012 0.000 1.400 382 I HN 0.247 nan 8.210 nan 0.000 0.488 383 E N 3.371 123.574 120.200 0.005 0.000 2.004 383 E HA -0.103 4.245 4.350 -0.004 0.000 0.193 383 E C -0.045 176.548 176.600 -0.011 0.000 0.985 383 E CA 0.894 57.291 56.400 -0.004 0.000 0.832 383 E CB -0.031 29.662 29.700 -0.011 0.000 0.787 383 E HN 0.668 nan 8.360 nan 0.000 0.466 384 D N 1.004 121.392 120.400 -0.020 0.000 2.483 384 D HA 0.030 4.668 4.640 -0.004 0.000 0.220 384 D C 0.767 177.058 176.300 -0.016 0.000 1.173 384 D CA -0.033 53.955 54.000 -0.020 0.000 0.964 384 D CB 0.936 41.719 40.800 -0.028 0.000 1.046 384 D HN -0.123 nan 8.370 nan 0.000 0.517 385 V N 3.697 123.605 119.914 -0.010 0.000 2.332 385 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 385 V C 2.204 178.296 176.094 -0.003 0.000 1.055 385 V CA 1.636 63.932 62.300 -0.006 0.000 1.038 385 V CB -0.312 31.508 31.823 -0.006 0.000 0.651 385 V HN 0.550 nan 8.190 nan 0.000 0.450 386 E N 0.171 120.368 120.200 -0.005 0.000 2.150 386 E HA -0.151 4.197 4.350 -0.004 0.000 0.193 386 E C 2.322 178.920 176.600 -0.003 0.000 0.985 386 E CA 1.172 57.570 56.400 -0.002 0.000 0.814 386 E CB -0.255 29.443 29.700 -0.004 0.000 0.752 386 E HN 0.627 nan 8.360 nan 0.000 0.466 387 A N 1.070 123.884 122.820 -0.010 0.000 1.898 387 A HA -0.110 4.208 4.320 -0.004 0.000 0.216 387 A C 2.490 180.070 177.584 -0.007 0.000 1.181 387 A CA 0.983 53.011 52.037 -0.014 0.000 0.620 387 A CB -0.489 18.493 19.000 -0.030 0.000 0.819 387 A HN 0.100 nan 8.150 nan 0.000 0.442 388 V N -0.110 119.801 119.914 -0.004 0.000 2.453 388 V HA -0.224 3.894 4.120 -0.004 0.000 0.247 388 V C 2.689 178.797 176.094 0.023 0.000 1.048 388 V CA 2.187 64.493 62.300 0.011 0.000 1.049 388 V CB -0.634 31.196 31.823 0.013 0.000 0.672 388 V HN 0.714 nan 8.190 nan 0.000 0.457 389 Q N 0.575 120.386 119.800 0.018 0.000 2.167 389 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 389 Q C 2.185 178.203 176.000 0.030 0.000 0.970 389 Q CA 1.613 57.431 55.803 0.025 0.000 0.855 389 Q CB -0.322 28.428 28.738 0.019 0.000 0.911 389 Q HN 0.403 nan 8.270 nan 0.000 0.438 390 K N -0.188 120.225 120.400 0.021 0.000 2.217 390 K HA -0.064 4.254 4.320 -0.004 0.000 0.202 390 K C 1.807 178.424 176.600 0.029 0.000 1.051 390 K CA 0.734 57.033 56.287 0.020 0.000 0.952 390 K CB -0.167 32.339 32.500 0.009 0.000 0.736 390 K HN 0.368 nan 8.250 nan 0.000 0.453 391 L N 1.546 122.789 121.223 0.032 0.000 2.109 391 L HA -0.106 4.232 4.340 -0.004 0.000 0.207 391 L C 2.068 178.971 176.870 0.055 0.000 1.086 391 L CA 1.495 56.361 54.840 0.044 0.000 0.760 391 L CB -0.198 41.896 42.059 0.057 0.000 0.910 391 L HN 0.123 nan 8.230 nan 0.000 0.437 392 Q N -0.611 119.224 119.800 0.057 0.000 2.167 392 Q HA -0.169 4.169 4.340 -0.004 0.000 0.202 392 Q C 1.514 177.579 176.000 0.108 0.000 0.970 392 Q CA 1.532 57.377 55.803 0.069 0.000 0.855 392 Q CB -0.101 28.671 28.738 0.057 0.000 0.911 392 Q HN 0.530 nan 8.270 nan 0.000 0.438 393 D N -0.073 120.382 120.400 0.091 0.000 2.194 393 D HA -0.115 4.523 4.640 -0.004 0.000 0.204 393 D C 2.038 178.381 176.300 0.071 0.000 0.964 393 D CA 1.140 55.197 54.000 0.095 0.000 0.846 393 D CB -0.108 40.723 40.800 0.052 0.000 0.962 393 D HN 0.252 nan 8.370 nan 0.000 0.490 394 V N -0.765 119.181 119.914 0.054 0.000 2.453 394 V HA -0.116 4.002 4.120 -0.004 0.000 0.247 394 V C 2.219 178.348 176.094 0.059 0.000 1.048 394 V CA 1.038 63.362 62.300 0.040 0.000 1.049 394 V CB -0.828 31.011 31.823 0.027 0.000 0.672 394 V HN 0.101 nan 8.190 nan 0.000 0.457 395 L N -0.088 121.180 121.223 0.074 0.000 2.056 395 L HA -0.110 4.228 4.340 -0.004 0.000 0.207 395 L C 2.809 179.760 176.870 0.135 0.000 1.078 395 L CA 2.338 57.225 54.840 0.078 0.000 0.749 395 L CB -1.042 41.051 42.059 0.056 0.000 0.901 395 L HN 0.512 nan 8.230 nan 0.000 0.433 396 H N 0.220 119.306 119.070 0.026 0.000 2.321 396 H HA -0.239 4.314 4.556 -0.004 0.000 0.300 396 H C 2.309 177.661 175.328 0.040 0.000 1.087 396 H CA 1.736 57.803 56.048 0.032 0.000 1.319 396 H CB 0.315 30.093 29.762 0.028 0.000 1.379 396 H HN 0.327 nan 8.280 nan 0.000 0.501 397 E N 0.172 120.404 120.200 0.053 0.000 2.204 397 E HA -0.147 4.201 4.350 -0.004 0.000 0.195 397 E C 2.182 178.813 176.600 0.052 0.000 0.990 397 E CA 0.697 57.084 56.400 -0.021 0.000 0.821 397 E CB -0.067 29.613 29.700 -0.033 0.000 0.750 397 E HN 0.578 nan 8.360 nan 0.000 0.477 398 A N 1.051 123.920 122.820 0.082 0.000 1.897 398 A HA -0.119 4.198 4.320 -0.004 0.000 0.215 398 A C 2.116 179.782 177.584 0.137 0.000 1.181 398 A CA 1.140 53.233 52.037 0.094 0.000 0.620 398 A CB -0.533 18.512 19.000 0.076 0.000 0.821 398 A HN 0.390 nan 8.150 nan 0.000 0.443 399 L N -0.304 121.009 121.223 0.150 0.000 2.093 399 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 399 L C 2.436 179.437 176.870 0.218 0.000 1.085 399 L CA 2.589 57.537 54.840 0.181 0.000 0.755 399 L CB -0.613 41.541 42.059 0.158 0.000 0.904 399 L HN 0.570 nan 8.230 nan 0.000 0.435 400 Q N -0.643 119.267 119.800 0.182 0.000 2.084 400 Q HA -0.243 4.095 4.340 -0.004 0.000 0.202 400 Q C 1.689 177.755 176.000 0.110 0.000 0.978 400 Q CA 2.118 58.001 55.803 0.133 0.000 0.844 400 Q CB -0.067 28.701 28.738 0.050 0.000 0.898 400 Q HN 0.578 nan 8.270 nan 0.000 0.426 401 D N -0.583 119.880 120.400 0.106 0.000 2.097 401 D HA -0.170 4.468 4.640 -0.004 0.000 0.195 401 D C 1.521 177.883 176.300 0.104 0.000 0.989 401 D CA 1.118 55.169 54.000 0.086 0.000 0.827 401 D CB -0.483 40.367 40.800 0.083 0.000 0.966 401 D HN 0.331 nan 8.370 nan 0.000 0.456 402 Y N 2.075 122.416 120.300 0.068 0.000 2.053 402 Y HA -0.243 4.306 4.550 -0.001 0.000 0.277 402 Y C 2.037 178.011 175.900 0.124 0.000 1.159 402 Y CA 1.794 59.946 58.100 0.087 0.000 1.125 402 Y CB -0.082 38.435 38.460 0.096 0.000 0.969 402 Y HN -0.088 nan 8.280 nan 0.000 0.492 403 E N 0.156 120.453 120.200 0.162 0.000 2.204 403 E HA -0.188 4.159 4.350 -0.004 0.000 0.195 403 E C 2.309 178.933 176.600 0.040 0.000 0.990 403 E CA 1.016 57.494 56.400 0.131 0.000 0.821 403 E CB -0.579 29.227 29.700 0.177 0.000 0.750 403 E HN 0.612 nan 8.360 nan 0.000 0.477 404 A N 1.056 123.887 122.820 0.018 0.000 1.897 404 A HA 0.027 4.345 4.320 -0.004 0.000 0.215 404 A C 2.452 180.006 177.584 -0.050 0.000 1.181 404 A CA 1.574 53.611 52.037 0.000 0.000 0.620 404 A CB -0.724 18.283 19.000 0.011 0.000 0.821 404 A HN 0.326 nan 8.150 nan 0.000 0.443 405 G N -2.094 106.647 108.800 -0.099 0.000 2.494 405 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.216 405 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.216 405 G C 1.548 176.316 174.900 -0.220 0.000 1.140 405 G CA 0.593 45.614 45.100 -0.130 0.000 0.801 405 G HN 0.380 nan 8.290 nan 0.000 0.536 406 Q N -0.335 119.237 119.800 -0.379 0.000 2.391 406 Q HA 0.091 4.429 4.340 -0.004 0.000 0.211 406 Q C 0.343 175.999 176.000 -0.574 0.000 0.908 406 Q CA 0.435 55.917 55.803 -0.535 0.000 0.920 406 Q CB 0.443 28.605 28.738 -0.960 0.000 1.056 406 Q HN 0.560 nan 8.270 nan 0.000 0.523 407 H N -0.674 118.302 119.070 -0.156 0.000 2.676 407 H HA 0.204 4.760 4.556 0.000 0.000 0.238 407 H C 0.914 176.221 175.328 -0.035 0.000 1.276 407 H CA -0.190 55.820 56.048 -0.062 0.000 0.983 407 H CB 0.302 30.053 29.762 -0.018 0.000 2.000 407 H HN 0.125 nan 8.280 nan 0.000 0.584 408 M N 0.887 120.493 119.600 0.011 0.000 2.252 408 M HA -0.250 4.227 4.480 -0.004 0.000 0.257 408 M C 1.420 177.738 176.300 0.031 0.000 1.077 408 M CA 1.988 57.296 55.300 0.012 0.000 1.066 408 M CB 0.241 32.831 32.600 -0.016 0.000 1.380 408 M HN 0.284 nan 8.290 nan 0.000 0.412 409 E N -0.618 119.608 120.200 0.042 0.000 2.204 409 E HA -0.096 4.252 4.350 -0.004 0.000 0.194 409 E C 0.421 177.052 176.600 0.052 0.000 0.989 409 E CA 0.870 57.296 56.400 0.043 0.000 0.824 409 E CB -0.226 29.502 29.700 0.047 0.000 0.756 409 E HN 0.333 nan 8.360 nan 0.000 0.477 410 D N 0.428 120.873 120.400 0.075 0.000 2.458 410 D HA 0.117 4.755 4.640 -0.004 0.000 0.258 410 D C -1.801 174.533 176.300 0.056 0.000 1.134 410 D CA -2.587 51.448 54.000 0.059 0.000 0.915 410 D CB 0.997 41.829 40.800 0.053 0.000 1.028 410 D HN -0.129 nan 8.370 nan 0.000 0.508 411 P HA -0.087 nan 4.420 nan 0.000 0.228 411 P C 0.799 178.123 177.300 0.040 0.000 1.151 411 P CA 0.357 63.480 63.100 0.039 0.000 0.770 411 P CB 0.448 32.166 31.700 0.029 0.000 0.786 412 R N -0.401 120.122 120.500 0.037 0.000 2.633 412 R HA 0.222 4.560 4.340 -0.004 0.000 0.348 412 R C 2.118 178.438 176.300 0.033 0.000 1.100 412 R CA -0.216 55.905 56.100 0.035 0.000 1.068 412 R CB -0.084 30.232 30.300 0.026 0.000 1.351 412 R HN -0.058 nan 8.270 nan 0.000 0.575 413 R N -0.425 120.096 120.500 0.035 0.000 2.100 413 R HA 0.078 4.416 4.340 -0.004 0.000 0.220 413 R C 1.810 178.135 176.300 0.041 0.000 1.091 413 R CA 1.251 57.361 56.100 0.017 0.000 0.986 413 R CB 0.044 30.326 30.300 -0.031 0.000 0.888 413 R HN 0.219 nan 8.270 nan 0.000 0.444 414 A N 0.435 123.298 122.820 0.072 0.000 1.917 414 A HA -0.124 4.194 4.320 -0.004 0.000 0.219 414 A C 2.272 179.901 177.584 0.074 0.000 1.182 414 A CA 1.897 53.994 52.037 0.100 0.000 0.633 414 A CB -1.293 17.791 19.000 0.139 0.000 0.819 414 A HN 0.560 nan 8.150 nan 0.000 0.448 415 G N -0.619 108.220 108.800 0.064 0.000 2.402 415 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.216 415 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.216 415 G C 1.652 176.566 174.900 0.024 0.000 1.162 415 G CA 1.018 46.143 45.100 0.042 0.000 0.777 415 G HN 0.578 nan 8.290 nan 0.000 0.539 416 K N -0.504 119.910 120.400 0.024 0.000 2.147 416 K HA 0.004 4.322 4.320 -0.004 0.000 0.205 416 K C 2.590 179.202 176.600 0.020 0.000 1.049 416 K CA 0.897 57.191 56.287 0.012 0.000 0.936 416 K CB -0.156 32.349 32.500 0.008 0.000 0.722 416 K HN 0.198 nan 8.250 nan 0.000 0.446 417 M N 0.573 120.201 119.600 0.047 0.000 2.099 417 M HA -0.099 4.379 4.480 -0.004 0.000 0.262 417 M C 2.176 178.513 176.300 0.061 0.000 1.067 417 M CA 1.539 56.891 55.300 0.087 0.000 1.124 417 M CB -0.799 31.860 32.600 0.097 0.000 1.353 417 M HN 0.132 nan 8.290 nan 0.000 0.410 418 L N -0.780 120.455 121.223 0.020 0.000 2.083 418 L HA -0.168 4.169 4.340 -0.004 0.000 0.209 418 L C 2.323 179.187 176.870 -0.010 0.000 1.083 418 L CA 0.961 55.792 54.840 -0.014 0.000 0.752 418 L CB -0.625 41.397 42.059 -0.062 0.000 0.899 418 L HN 0.284 nan 8.230 nan 0.000 0.433 419 M N -0.263 119.331 119.600 -0.009 0.000 2.706 419 M HA -0.098 4.380 4.480 -0.004 0.000 0.251 419 M C 1.682 177.960 176.300 -0.036 0.000 1.070 419 M CA 1.346 56.633 55.300 -0.020 0.000 1.073 419 M CB -0.456 32.132 32.600 -0.020 0.000 1.449 419 M HN 0.415 nan 8.290 nan 0.000 0.531 420 T N -3.644 110.892 114.554 -0.029 0.000 3.022 420 T HA 0.194 4.542 4.350 -0.004 0.000 0.250 420 T C 1.496 176.192 174.700 -0.007 0.000 1.060 420 T CA -0.146 61.913 62.100 -0.069 0.000 1.013 420 T CB -0.146 68.614 68.868 -0.179 0.000 0.982 420 T HN 0.314 nan 8.240 nan 0.000 0.508 421 L N 1.025 122.259 121.223 0.018 0.000 2.187 421 L HA 0.029 4.367 4.340 -0.004 0.000 0.213 421 L C -0.585 176.286 176.870 0.002 0.000 1.100 421 L CA 1.160 56.013 54.840 0.022 0.000 0.765 421 L CB -1.339 40.724 42.059 0.006 0.000 0.904 421 L HN 0.260 nan 8.230 nan 0.000 0.437 422 P HA -0.171 nan 4.420 nan 0.000 0.215 422 P C 1.714 179.006 177.300 -0.015 0.000 1.157 422 P CA 0.896 63.987 63.100 -0.014 0.000 0.859 422 P CB 0.075 31.764 31.700 -0.019 0.000 0.786 423 L N -0.900 120.309 121.223 -0.023 0.000 2.201 423 L HA -0.047 4.291 4.340 -0.004 0.000 0.212 423 L C 1.931 178.798 176.870 -0.006 0.000 1.105 423 L CA 1.517 56.343 54.840 -0.023 0.000 0.775 423 L CB -1.540 40.490 42.059 -0.049 0.000 0.913 423 L HN -0.117 nan 8.230 nan 0.000 0.440 424 L N -0.545 120.683 121.223 0.009 0.000 2.072 424 L HA -0.097 4.241 4.340 -0.004 0.000 0.205 424 L C 2.658 179.525 176.870 -0.005 0.000 1.079 424 L CA 1.569 56.424 54.840 0.025 0.000 0.752 424 L CB -0.717 41.377 42.059 0.057 0.000 0.906 424 L HN 0.257 nan 8.230 nan 0.000 0.436 425 R N -0.377 120.117 120.500 -0.011 0.000 2.081 425 R HA -0.173 4.164 4.340 -0.004 0.000 0.235 425 R C 2.372 178.658 176.300 -0.023 0.000 1.131 425 R CA 1.992 58.078 56.100 -0.023 0.000 0.960 425 R CB -0.663 29.627 30.300 -0.017 0.000 0.856 425 R HN 0.622 nan 8.270 nan 0.000 0.436 426 Q N -0.860 118.933 119.800 -0.012 0.000 2.020 426 Q HA -0.137 4.201 4.340 -0.004 0.000 0.202 426 Q C 1.609 177.609 176.000 0.001 0.000 0.982 426 Q CA 2.347 58.147 55.803 -0.005 0.000 0.838 426 Q CB -0.127 28.610 28.738 -0.003 0.000 0.899 426 Q HN 0.406 nan 8.270 nan 0.000 0.423 427 T N 0.131 114.686 114.554 0.003 0.000 2.708 427 T HA -0.168 4.180 4.350 -0.004 0.000 0.266 427 T C 1.903 176.604 174.700 0.002 0.000 1.037 427 T CA 1.396 63.504 62.100 0.013 0.000 1.146 427 T CB -0.421 68.456 68.868 0.015 0.000 0.865 427 T HN 0.343 nan 8.240 nan 0.000 0.435 428 S N 1.340 117.022 115.700 -0.031 0.000 2.359 428 S HA -0.199 4.269 4.470 -0.004 0.000 0.223 428 S C 2.348 176.898 174.600 -0.084 0.000 1.039 428 S CA 2.437 60.586 58.200 -0.085 0.000 1.042 428 S CB -0.891 62.233 63.200 -0.126 0.000 0.915 428 S HN 0.748 nan 8.310 nan 0.000 0.439 429 T N -1.120 113.401 114.554 -0.054 0.000 2.962 429 T HA 0.066 4.414 4.350 -0.004 0.000 0.270 429 T C 1.772 176.486 174.700 0.024 0.000 1.088 429 T CA 1.220 63.301 62.100 -0.031 0.000 1.127 429 T CB -0.347 68.508 68.868 -0.021 0.000 0.883 429 T HN 0.444 nan 8.240 nan 0.000 0.493 430 K N 0.958 121.382 120.400 0.041 0.000 2.155 430 K HA 0.193 4.511 4.320 -0.004 0.000 0.203 430 K C 2.530 179.221 176.600 0.153 0.000 1.052 430 K CA 0.863 57.202 56.287 0.087 0.000 0.948 430 K CB -0.381 32.165 32.500 0.076 0.000 0.728 430 K HN 0.436 nan 8.250 nan 0.000 0.448 431 A N 0.470 123.369 122.820 0.132 0.000 1.929 431 A HA -0.053 4.265 4.320 -0.004 0.000 0.216 431 A C 2.109 179.877 177.584 0.307 0.000 1.176 431 A CA 0.976 53.150 52.037 0.228 0.000 0.628 431 A CB -0.339 18.738 19.000 0.128 0.000 0.816 431 A HN 0.123 nan 8.150 nan 0.000 0.444 432 V N 0.190 120.186 119.914 0.136 0.000 2.515 432 V HA -0.252 3.866 4.120 -0.004 0.000 0.250 432 V C 2.718 178.970 176.094 0.263 0.000 1.058 432 V CA 2.298 64.698 62.300 0.167 0.000 1.064 432 V CB -0.644 31.195 31.823 0.026 0.000 0.675 432 V HN 0.738 nan 8.190 nan 0.000 0.461 433 Q N 0.058 119.984 119.800 0.211 0.000 2.016 433 Q HA -0.227 4.111 4.340 -0.004 0.000 0.200 433 Q C 2.312 178.493 176.000 0.302 0.000 0.978 433 Q CA 2.016 57.946 55.803 0.212 0.000 0.833 433 Q CB -0.728 28.088 28.738 0.130 0.000 0.895 433 Q HN 0.693 nan 8.270 nan 0.000 0.427 434 H N -0.388 118.786 119.070 0.173 0.000 2.321 434 H HA -0.184 4.370 4.556 -0.003 0.000 0.295 434 H C 1.633 176.992 175.328 0.050 0.000 1.102 434 H CA 2.157 58.257 56.048 0.087 0.000 1.266 434 H CB -0.583 29.203 29.762 0.039 0.000 1.363 434 H HN 0.405 nan 8.280 nan 0.000 0.492 435 F N -0.688 119.511 119.950 0.415 0.000 2.293 435 F HA -0.144 4.381 4.527 -0.003 0.000 0.300 435 F C 2.473 178.444 175.800 0.286 0.000 1.086 435 F CA 0.867 59.084 58.000 0.361 0.000 1.375 435 F CB -0.530 38.712 39.000 0.403 0.000 1.045 435 F HN 0.178 nan 8.300 nan 0.000 0.516 436 Y N 1.240 121.705 120.300 0.274 0.000 2.274 436 Y HA -0.219 4.329 4.550 -0.004 0.000 0.290 436 Y C 1.870 177.832 175.900 0.104 0.000 1.145 436 Y CA 1.678 59.867 58.100 0.148 0.000 1.203 436 Y CB -0.950 37.576 38.460 0.110 0.000 0.984 436 Y HN 0.099 nan 8.280 nan 0.000 0.533 437 N N -0.490 118.270 118.700 0.101 0.000 2.244 437 N HA -0.143 4.595 4.740 -0.004 0.000 0.183 437 N C 1.438 176.917 175.510 -0.053 0.000 1.016 437 N CA 0.954 53.982 53.050 -0.035 0.000 0.866 437 N CB 0.002 38.460 38.487 -0.048 0.000 0.980 437 N HN 0.241 nan 8.380 nan 0.000 0.430 438 I N 1.745 122.326 120.570 0.019 0.000 2.546 438 I HA -0.166 4.002 4.170 -0.004 0.000 0.255 438 I C 2.333 178.464 176.117 0.022 0.000 1.163 438 I CA 1.042 62.356 61.300 0.023 0.000 1.457 438 I CB -0.859 37.170 38.000 0.049 0.000 1.092 438 I HN 0.173 nan 8.210 nan 0.000 0.434 439 K N 0.969 121.371 120.400 0.004 0.000 2.002 439 K HA -0.192 4.126 4.320 -0.004 0.000 0.209 439 K C 2.182 178.703 176.600 -0.133 0.000 1.048 439 K CA 1.277 57.534 56.287 -0.051 0.000 0.930 439 K CB 0.006 32.425 32.500 -0.135 0.000 0.714 439 K HN 0.058 nan 8.250 nan 0.000 0.438 440 L N 2.095 123.174 121.223 -0.241 0.000 1.994 440 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 440 L C 1.825 178.632 176.870 -0.105 0.000 1.071 440 L CA 1.760 56.477 54.840 -0.206 0.000 0.745 440 L CB -0.914 40.997 42.059 -0.247 0.000 0.892 440 L HN 0.250 nan 8.230 nan 0.000 0.431 441 E N -0.508 119.643 120.200 -0.081 0.000 2.526 441 E HA -0.076 4.272 4.350 -0.004 0.000 0.205 441 E C 1.617 178.196 176.600 -0.034 0.000 1.104 441 E CA 0.495 56.866 56.400 -0.050 0.000 0.899 441 E CB -0.464 29.211 29.700 -0.042 0.000 0.838 441 E HN 0.593 nan 8.360 nan 0.000 0.564 442 G N 1.718 110.496 108.800 -0.035 0.000 2.271 442 G HA2 -0.429 3.529 3.960 -0.004 0.000 0.277 442 G HA3 -0.429 3.529 3.960 -0.004 0.000 0.277 442 G C 0.997 175.892 174.900 -0.008 0.000 1.004 442 G CA 1.317 46.405 45.100 -0.021 0.000 0.679 442 G HN 0.341 nan 8.290 nan 0.000 0.540 443 K N -0.771 119.625 120.400 -0.006 0.000 2.555 443 K HA 0.259 4.577 4.320 -0.004 0.000 0.193 443 K C 0.274 176.880 176.600 0.010 0.000 1.032 443 K CA 0.437 56.724 56.287 -0.001 0.000 1.004 443 K CB 0.467 32.964 32.500 -0.004 0.000 0.804 443 K HN 0.300 nan 8.250 nan 0.000 0.496 444 V N 3.411 123.339 119.914 0.022 0.000 2.482 444 V HA 0.178 4.296 4.120 -0.004 0.000 0.295 444 V C -2.368 173.753 176.094 0.046 0.000 1.026 444 V CA -1.945 60.378 62.300 0.039 0.000 0.856 444 V CB 1.863 33.725 31.823 0.066 0.000 1.001 444 V HN 0.071 nan 8.190 nan 0.000 0.424 445 P HA 0.371 nan 4.420 nan 0.000 0.271 445 P C -1.044 176.264 177.300 0.013 0.000 1.216 445 P CA -0.179 62.919 63.100 -0.004 0.000 0.771 445 P CB 0.922 32.598 31.700 -0.039 0.000 0.864 446 M N 1.855 121.470 119.600 0.025 0.000 2.501 446 M HA 0.349 4.827 4.480 -0.004 0.000 0.293 446 M C 0.032 176.359 176.300 0.044 0.000 1.192 446 M CA -0.848 54.519 55.300 0.112 0.000 0.886 446 M CB 1.978 34.767 32.600 0.315 0.000 1.710 446 M HN 0.328 nan 8.290 nan 0.000 0.457 447 H N 0.508 119.630 119.070 0.086 0.000 2.548 447 H HA 0.346 4.900 4.556 -0.003 0.000 0.366 447 H C 1.312 176.684 175.328 0.073 0.000 1.433 447 H CA 0.843 56.927 56.048 0.059 0.000 1.443 447 H CB 0.571 30.350 29.762 0.030 0.000 1.594 447 H HN 0.784 nan 8.280 nan 0.000 0.608 448 K N 0.776 121.287 120.400 0.184 0.000 2.025 448 K HA -0.048 4.270 4.320 -0.004 0.000 0.207 448 K C 2.176 178.807 176.600 0.052 0.000 1.049 448 K CA 1.555 57.894 56.287 0.088 0.000 0.933 448 K CB -0.959 31.577 32.500 0.059 0.000 0.714 448 K HN 0.569 nan 8.250 nan 0.000 0.438 449 L N -1.030 120.227 121.223 0.056 0.000 1.994 449 L HA -0.075 4.263 4.340 -0.004 0.000 0.208 449 L C 2.616 179.453 176.870 -0.055 0.000 1.071 449 L CA 1.936 56.767 54.840 -0.014 0.000 0.745 449 L CB -0.298 41.753 42.059 -0.012 0.000 0.892 449 L HN 0.503 nan 8.230 nan 0.000 0.431 450 F N 0.014 119.882 119.950 -0.136 0.000 2.161 450 F HA -0.289 4.236 4.527 -0.004 0.000 0.300 450 F C 2.129 177.819 175.800 -0.183 0.000 1.089 450 F CA 1.403 59.284 58.000 -0.199 0.000 1.282 450 F CB -0.171 38.787 39.000 -0.070 0.000 1.010 450 F HN -0.023 nan 8.300 nan 0.000 0.485 451 L N 0.618 121.806 121.223 -0.057 0.000 2.056 451 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 451 L C 2.479 179.254 176.870 -0.159 0.000 1.078 451 L CA 1.809 56.585 54.840 -0.107 0.000 0.749 451 L CB -1.425 40.644 42.059 0.016 0.000 0.901 451 L HN 0.284 nan 8.230 nan 0.000 0.433 452 E N -1.147 118.963 120.200 -0.150 0.000 2.077 452 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 452 E C 2.145 178.595 176.600 -0.250 0.000 0.989 452 E CA 1.192 57.500 56.400 -0.153 0.000 0.800 452 E CB 0.119 29.744 29.700 -0.124 0.000 0.746 452 E HN 0.270 nan 8.360 nan 0.000 0.452 453 M N 0.171 119.495 119.600 -0.461 0.000 2.156 453 M HA -0.116 4.362 4.480 -0.004 0.000 0.264 453 M C 2.383 178.363 176.300 -0.533 0.000 1.067 453 M CA 0.769 55.618 55.300 -0.751 0.000 1.131 453 M CB -0.958 30.642 32.600 -1.666 0.000 1.368 453 M HN 0.203 nan 8.290 nan 0.000 0.416 454 L N 0.720 121.614 121.223 -0.549 0.000 2.261 454 L HA -0.141 4.197 4.340 -0.004 0.000 0.216 454 L C 2.340 179.209 176.870 -0.002 0.000 1.114 454 L CA 2.321 57.040 54.840 -0.202 0.000 0.777 454 L CB -1.120 40.719 42.059 -0.365 0.000 0.910 454 L HN 0.403 nan 8.230 nan 0.000 0.440 455 E N -0.340 119.831 120.200 -0.048 0.000 2.332 455 E HA 0.498 4.846 4.350 -0.004 0.000 0.257 455 E C 1.275 177.853 176.600 -0.037 0.000 0.786 455 E CA 0.512 56.917 56.400 0.008 0.000 1.380 455 E CB -1.406 28.297 29.700 0.004 0.000 1.300 455 E HN 0.699 nan 8.360 nan 0.000 0.536 456 A N 0.000 122.791 122.820 -0.048 0.000 2.254 456 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 456 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 456 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486