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 3bej_1_A DATA FIRST_RESID 245 DATA SEQUENCE LTPDQQTLLH FIMDSYNKQR MPQEITNKIL KEEFSAEENF LILTEMATNH DATA SEQUENCE VQVLVEFTKK LPGFQTLDHE DQIALLKGSA VEAMFLRSAE IFNKKXXXGH DATA SEQUENCE SDLLEERIRN SGISDEYITP MFSFYKSIGE LKMTQEEYAL LTAIVILSPD DATA SEQUENCE RQYIKDREAV EKLQEPLLDV LQKLCKIHQP ENPQHFACLL GRLTELRTFN DATA SEQUENCE HHHAEMLMSW RVNDHKFTPL LCEIWDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 245 L HA 0.000 nan 4.340 nan 0.000 0.249 245 L C 0.000 176.843 176.870 -0.045 0.000 1.165 245 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 245 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 246 T N -2.187 112.342 114.554 -0.042 0.000 2.788 246 T HA 0.314 4.607 4.350 -0.095 0.000 0.287 246 T C -2.060 172.616 174.700 -0.041 0.000 1.007 246 T CA -1.314 60.766 62.100 -0.034 0.000 1.005 246 T CB 1.208 70.060 68.868 -0.026 0.000 1.012 246 T HN 0.362 nan 8.240 nan 0.000 0.530 247 P HA -0.021 nan 4.420 nan 0.000 0.217 247 P C 1.053 178.331 177.300 -0.037 0.000 1.150 247 P CA 0.838 63.920 63.100 -0.030 0.000 0.832 247 P CB -0.014 31.683 31.700 -0.006 0.000 0.787 248 D N -0.955 119.433 120.400 -0.021 0.000 2.178 248 D HA -0.142 4.441 4.640 -0.095 0.000 0.201 248 D C 2.044 178.328 176.300 -0.026 0.000 0.980 248 D CA 1.076 55.070 54.000 -0.009 0.000 0.842 248 D CB -0.337 40.463 40.800 -0.001 0.000 0.948 248 D HN 0.288 nan 8.370 nan 0.000 0.472 249 Q N -0.107 119.666 119.800 -0.045 0.000 2.123 249 Q HA -0.073 4.210 4.340 -0.095 0.000 0.199 249 Q C 2.181 178.112 176.000 -0.116 0.000 0.966 249 Q CA 0.739 56.508 55.803 -0.057 0.000 0.845 249 Q CB 0.008 28.716 28.738 -0.050 0.000 0.907 249 Q HN 0.406 nan 8.270 nan 0.000 0.439 250 Q N -0.291 119.399 119.800 -0.184 0.000 2.119 250 Q HA -0.115 4.168 4.340 -0.095 0.000 0.201 250 Q C 2.013 177.645 176.000 -0.615 0.000 0.972 250 Q CA 1.518 57.066 55.803 -0.426 0.000 0.847 250 Q CB -0.005 28.506 28.738 -0.378 0.000 0.903 250 Q HN 0.323 nan 8.270 nan 0.000 0.433 251 T N 1.737 116.134 114.554 -0.261 0.000 2.708 251 T HA -0.141 4.152 4.350 -0.095 0.000 0.266 251 T C 1.777 176.509 174.700 0.052 0.000 1.037 251 T CA 1.138 63.194 62.100 -0.074 0.000 1.146 251 T CB -0.281 68.639 68.868 0.086 0.000 0.865 251 T HN 0.166 nan 8.240 nan 0.000 0.435 252 L N 1.179 122.426 121.223 0.041 0.000 2.012 252 L HA 0.023 4.306 4.340 -0.095 0.000 0.210 252 L C 2.184 179.095 176.870 0.069 0.000 1.073 252 L CA 1.639 56.531 54.840 0.087 0.000 0.748 252 L CB -0.990 41.089 42.059 0.033 0.000 0.891 252 L HN 0.198 nan 8.230 nan 0.000 0.431 253 L N -0.797 120.416 121.223 -0.018 0.000 2.056 253 L HA -0.196 4.088 4.340 -0.095 0.000 0.207 253 L C 2.457 179.372 176.870 0.075 0.000 1.078 253 L CA 1.864 56.711 54.840 0.012 0.000 0.749 253 L CB -0.726 41.312 42.059 -0.034 0.000 0.901 253 L HN 0.470 nan 8.230 nan 0.000 0.433 254 H N -1.826 117.220 119.070 -0.040 0.000 2.352 254 H HA -0.185 4.315 4.556 -0.093 0.000 0.299 254 H C 2.012 177.238 175.328 -0.170 0.000 1.097 254 H CA 1.794 57.751 56.048 -0.151 0.000 1.311 254 H CB -0.196 29.383 29.762 -0.305 0.000 1.377 254 H HN 0.352 nan 8.280 nan 0.000 0.504 255 F N 0.237 120.273 119.950 0.144 0.000 2.206 255 F HA -0.107 4.362 4.527 -0.098 0.000 0.298 255 F C 2.347 178.187 175.800 0.067 0.000 1.090 255 F CA 0.615 58.663 58.000 0.080 0.000 1.323 255 F CB -0.087 38.932 39.000 0.033 0.000 1.028 255 F HN 0.070 nan 8.300 nan 0.000 0.492 256 I N -0.561 120.141 120.570 0.221 0.000 2.226 256 I HA -0.314 3.799 4.170 -0.095 0.000 0.245 256 I C 2.221 178.524 176.117 0.310 0.000 1.100 256 I CA 0.943 62.350 61.300 0.179 0.000 1.374 256 I CB -0.266 37.812 38.000 0.130 0.000 1.057 256 I HN 0.121 nan 8.210 nan 0.000 0.413 257 M N -0.375 119.366 119.600 0.234 0.000 2.254 257 M HA -0.174 4.249 4.480 -0.095 0.000 0.265 257 M C 1.901 178.334 176.300 0.221 0.000 1.066 257 M CA 1.522 56.962 55.300 0.233 0.000 1.123 257 M CB -1.401 31.294 32.600 0.158 0.000 1.388 257 M HN 0.206 nan 8.290 nan 0.000 0.425 258 D N 0.689 121.194 120.400 0.176 0.000 2.097 258 D HA -0.142 4.441 4.640 -0.095 0.000 0.195 258 D C 2.001 178.412 176.300 0.185 0.000 0.989 258 D CA 2.238 56.323 54.000 0.142 0.000 0.827 258 D CB 0.184 41.064 40.800 0.134 0.000 0.966 258 D HN 0.379 nan 8.370 nan 0.000 0.456 259 S N -1.277 114.575 115.700 0.254 0.000 2.371 259 S HA -0.203 4.210 4.470 -0.095 0.000 0.224 259 S C 2.207 177.010 174.600 0.337 0.000 1.029 259 S CA 0.718 59.089 58.200 0.285 0.000 0.978 259 S CB -1.103 62.265 63.200 0.280 0.000 0.833 259 S HN 0.462 nan 8.310 nan 0.000 0.466 260 Y N 2.899 123.395 120.300 0.327 0.000 2.352 260 Y HA 0.084 4.584 4.550 -0.084 0.000 0.292 260 Y C 1.736 177.664 175.900 0.048 0.000 1.136 260 Y CA 1.250 59.430 58.100 0.133 0.000 1.227 260 Y CB -0.433 38.112 38.460 0.143 0.000 0.991 260 Y HN 0.225 nan 8.280 nan 0.000 0.545 261 N N 0.565 119.365 118.700 0.167 0.000 2.521 261 N HA -0.087 4.596 4.740 -0.095 0.000 0.188 261 N C 1.364 176.869 175.510 -0.009 0.000 1.146 261 N CA 0.692 53.783 53.050 0.069 0.000 0.893 261 N CB -0.158 38.388 38.487 0.098 0.000 0.975 261 N HN 0.534 nan 8.380 nan 0.000 0.451 262 K N -0.027 120.355 120.400 -0.028 0.000 2.353 262 K HA 0.110 4.373 4.320 -0.095 0.000 0.195 262 K C -0.017 176.523 176.600 -0.100 0.000 1.031 262 K CA -0.060 56.204 56.287 -0.037 0.000 1.079 262 K CB 0.392 32.896 32.500 0.006 0.000 0.857 262 K HN 0.060 nan 8.250 nan 0.000 0.535 263 Q N 1.735 121.414 119.800 -0.201 0.000 2.296 263 Q HA 0.179 4.462 4.340 -0.095 0.000 0.262 263 Q C -0.848 175.034 176.000 -0.196 0.000 0.981 263 Q CA 0.046 55.703 55.803 -0.243 0.000 0.905 263 Q CB 1.227 29.701 28.738 -0.442 0.000 1.186 263 Q HN 0.137 nan 8.270 nan 0.000 0.399 264 R N 2.741 123.160 120.500 -0.136 0.000 2.644 264 R HA 0.172 4.455 4.340 -0.095 0.000 0.257 264 R C -1.551 174.697 176.300 -0.086 0.000 1.082 264 R CA -0.859 55.172 56.100 -0.116 0.000 0.927 264 R CB 1.243 31.493 30.300 -0.085 0.000 1.258 264 R HN 0.648 nan 8.270 nan 0.000 0.459 265 M N 5.010 124.555 119.600 -0.093 0.000 2.269 265 M HA 0.224 4.647 4.480 -0.095 0.000 0.350 265 M C -2.133 174.150 176.300 -0.030 0.000 1.429 265 M CA -1.041 54.220 55.300 -0.065 0.000 1.063 265 M CB 0.408 32.965 32.600 -0.072 0.000 1.841 265 M HN 0.325 nan 8.290 nan 0.000 0.455 266 P HA -0.029 nan 4.420 nan 0.000 0.266 266 P C -0.185 177.111 177.300 -0.007 0.000 1.193 266 P CA 0.067 63.157 63.100 -0.018 0.000 0.770 266 P CB 0.531 32.220 31.700 -0.018 0.000 0.836 267 Q N 2.551 122.346 119.800 -0.009 0.000 2.084 267 Q HA -0.243 4.040 4.340 -0.095 0.000 0.202 267 Q C 1.797 177.792 176.000 -0.009 0.000 0.978 267 Q CA 1.854 57.652 55.803 -0.009 0.000 0.844 267 Q CB -0.625 28.104 28.738 -0.015 0.000 0.898 267 Q HN 0.389 nan 8.270 nan 0.000 0.426 268 E N -0.363 119.831 120.200 -0.010 0.000 2.160 268 E HA -0.160 4.133 4.350 -0.095 0.000 0.195 268 E C 1.438 178.035 176.600 -0.004 0.000 0.991 268 E CA 1.309 57.704 56.400 -0.009 0.000 0.810 268 E CB -0.264 29.430 29.700 -0.010 0.000 0.742 268 E HN 0.485 nan 8.360 nan 0.000 0.466 269 I N -0.057 120.512 120.570 -0.001 0.000 2.233 269 I HA -0.177 3.936 4.170 -0.095 0.000 0.243 269 I C 2.337 178.472 176.117 0.029 0.000 1.093 269 I CA 1.413 62.717 61.300 0.006 0.000 1.380 269 I CB -0.998 37.000 38.000 -0.003 0.000 1.067 269 I HN 0.032 nan 8.210 nan 0.000 0.413 270 T N 1.131 115.711 114.554 0.042 0.000 2.665 270 T HA -0.204 4.089 4.350 -0.095 0.000 0.268 270 T C 1.780 176.472 174.700 -0.012 0.000 1.035 270 T CA 1.852 63.992 62.100 0.068 0.000 1.151 270 T CB -0.418 68.487 68.868 0.062 0.000 0.862 270 T HN 0.272 nan 8.240 nan 0.000 0.438 271 N N 0.900 119.586 118.700 -0.024 0.000 2.149 271 N HA -0.057 4.627 4.740 -0.095 0.000 0.188 271 N C 1.809 177.315 175.510 -0.007 0.000 1.019 271 N CA 1.057 54.089 53.050 -0.030 0.000 0.857 271 N CB -0.211 38.261 38.487 -0.024 0.000 0.997 271 N HN 0.439 nan 8.380 nan 0.000 0.426 272 K N 0.497 120.903 120.400 0.010 0.000 2.097 272 K HA 0.058 4.321 4.320 -0.095 0.000 0.205 272 K C 1.999 178.628 176.600 0.049 0.000 1.050 272 K CA 0.626 56.928 56.287 0.025 0.000 0.938 272 K CB -0.110 32.401 32.500 0.020 0.000 0.718 272 K HN 0.160 nan 8.250 nan 0.000 0.442 273 I N 1.064 121.671 120.570 0.062 0.000 2.335 273 I HA -0.305 3.808 4.170 -0.095 0.000 0.251 273 I C 2.228 178.397 176.117 0.087 0.000 1.129 273 I CA 1.162 62.524 61.300 0.103 0.000 1.402 273 I CB -0.136 37.961 38.000 0.162 0.000 1.069 273 I HN 0.217 nan 8.210 nan 0.000 0.424 274 L N 0.138 121.381 121.223 0.033 0.000 2.162 274 L HA -0.065 4.219 4.340 -0.095 0.000 0.205 274 L C 2.089 178.972 176.870 0.022 0.000 1.086 274 L CA 1.176 56.021 54.840 0.009 0.000 0.778 274 L CB -0.048 41.985 42.059 -0.044 0.000 0.928 274 L HN 0.206 nan 8.230 nan 0.000 0.446 275 K N -1.138 119.278 120.400 0.027 0.000 2.412 275 K HA 0.120 4.383 4.320 -0.095 0.000 0.202 275 K C 0.407 177.036 176.600 0.048 0.000 1.102 275 K CA -0.192 56.112 56.287 0.029 0.000 1.027 275 K CB 0.701 33.209 32.500 0.012 0.000 0.931 275 K HN -0.001 nan 8.250 nan 0.000 0.557 276 E N 2.659 122.895 120.200 0.060 0.000 2.425 276 E HA -0.017 4.276 4.350 -0.095 0.000 0.258 276 E C -0.038 176.621 176.600 0.098 0.000 1.151 276 E CA 0.307 56.746 56.400 0.065 0.000 0.958 276 E CB 0.519 30.256 29.700 0.062 0.000 0.968 276 E HN -0.017 nan 8.360 nan 0.000 0.451 277 E N 0.883 121.136 120.200 0.088 0.000 2.425 277 E HA -0.010 4.283 4.350 -0.095 0.000 0.258 277 E C -0.389 176.321 176.600 0.184 0.000 1.151 277 E CA 0.169 56.639 56.400 0.117 0.000 0.958 277 E CB 0.268 30.015 29.700 0.080 0.000 0.968 277 E HN 0.332 nan 8.360 nan 0.000 0.451 278 F N 1.642 121.616 119.950 0.039 0.000 2.332 278 F HA 0.222 4.692 4.527 -0.095 0.000 0.368 278 F C -0.281 175.552 175.800 0.054 0.000 1.110 278 F CA -0.201 57.829 58.000 0.050 0.000 1.087 278 F CB 0.578 39.605 39.000 0.046 0.000 1.235 278 F HN 0.348 nan 8.300 nan 0.000 0.470 279 S N 3.653 119.167 115.700 -0.311 0.000 2.567 279 S HA 0.656 5.069 4.470 -0.095 0.000 0.270 279 S C 0.254 174.710 174.600 -0.239 0.000 1.152 279 S CA -0.377 57.688 58.200 -0.225 0.000 0.835 279 S CB 0.969 64.138 63.200 -0.051 0.000 1.115 279 S HN 0.873 nan 8.310 nan 0.000 0.459 280 A N 1.390 124.130 122.820 -0.133 0.000 1.892 280 A HA -0.116 4.147 4.320 -0.095 0.000 0.218 280 A C 1.978 179.613 177.584 0.085 0.000 1.188 280 A CA 2.503 54.529 52.037 -0.019 0.000 0.631 280 A CB -1.446 17.588 19.000 0.057 0.000 0.822 280 A HN 1.013 nan 8.150 nan 0.000 0.447 281 E N 0.014 120.267 120.200 0.088 0.000 2.077 281 E HA -0.169 4.124 4.350 -0.095 0.000 0.193 281 E C 2.007 178.682 176.600 0.126 0.000 0.989 281 E CA 1.629 58.112 56.400 0.138 0.000 0.800 281 E CB -0.206 29.518 29.700 0.040 0.000 0.746 281 E HN 0.600 nan 8.360 nan 0.000 0.452 282 E N 0.205 120.430 120.200 0.042 0.000 2.072 282 E HA -0.136 4.157 4.350 -0.095 0.000 0.191 282 E C 1.855 178.463 176.600 0.013 0.000 0.985 282 E CA 0.891 57.304 56.400 0.022 0.000 0.801 282 E CB -0.341 29.363 29.700 0.006 0.000 0.750 282 E HN 0.291 nan 8.360 nan 0.000 0.452 283 N N 0.727 119.422 118.700 -0.008 0.000 2.120 283 N HA -0.146 4.537 4.740 -0.095 0.000 0.188 283 N C 1.664 177.195 175.510 0.035 0.000 1.024 283 N CA 0.662 53.714 53.050 0.003 0.000 0.852 283 N CB -0.586 37.864 38.487 -0.062 0.000 1.003 283 N HN 0.135 nan 8.380 nan 0.000 0.424 284 F N 1.430 121.317 119.950 -0.106 0.000 2.134 284 F HA -0.108 4.362 4.527 -0.095 0.000 0.299 284 F C 1.777 177.446 175.800 -0.219 0.000 1.097 284 F CA 0.875 58.723 58.000 -0.252 0.000 1.264 284 F CB -0.283 38.459 39.000 -0.430 0.000 1.001 284 F HN -0.116 nan 8.300 nan 0.000 0.479 285 L N 0.587 121.696 121.223 -0.190 0.000 2.017 285 L HA -0.212 4.072 4.340 -0.095 0.000 0.208 285 L C 2.463 179.188 176.870 -0.241 0.000 1.073 285 L CA 1.637 56.319 54.840 -0.263 0.000 0.745 285 L CB -1.226 40.789 42.059 -0.073 0.000 0.894 285 L HN 0.212 nan 8.230 nan 0.000 0.432 286 I N -1.161 119.330 120.570 -0.132 0.000 2.163 286 I HA -0.340 3.773 4.170 -0.095 0.000 0.243 286 I C 2.391 178.438 176.117 -0.116 0.000 1.085 286 I CA 1.226 62.477 61.300 -0.083 0.000 1.347 286 I CB -0.325 37.669 38.000 -0.011 0.000 1.044 286 I HN 0.205 nan 8.210 nan 0.000 0.408 287 L N -0.007 121.129 121.223 -0.145 0.000 2.083 287 L HA -0.207 4.076 4.340 -0.095 0.000 0.209 287 L C 2.597 179.335 176.870 -0.221 0.000 1.083 287 L CA 1.563 56.324 54.840 -0.132 0.000 0.752 287 L CB -0.987 41.025 42.059 -0.078 0.000 0.899 287 L HN 0.283 nan 8.230 nan 0.000 0.433 288 T N -1.164 113.119 114.554 -0.452 0.000 2.833 288 T HA -0.212 4.081 4.350 -0.095 0.000 0.269 288 T C 1.778 176.370 174.700 -0.181 0.000 1.054 288 T CA 1.263 63.113 62.100 -0.416 0.000 1.135 288 T CB -0.041 68.364 68.868 -0.772 0.000 0.869 288 T HN 0.344 nan 8.240 nan 0.000 0.466 289 E N 0.470 120.574 120.200 -0.161 0.000 2.072 289 E HA 0.003 4.296 4.350 -0.095 0.000 0.190 289 E C 2.186 178.753 176.600 -0.055 0.000 0.982 289 E CA 0.698 57.044 56.400 -0.089 0.000 0.803 289 E CB -0.081 29.572 29.700 -0.078 0.000 0.755 289 E HN 0.450 nan 8.360 nan 0.000 0.453 290 M N 0.026 119.592 119.600 -0.057 0.000 2.159 290 M HA -0.153 4.271 4.480 -0.095 0.000 0.263 290 M C 2.391 178.688 176.300 -0.004 0.000 1.063 290 M CA 1.480 56.757 55.300 -0.038 0.000 1.110 290 M CB -0.131 32.435 32.600 -0.057 0.000 1.374 290 M HN 0.168 nan 8.290 nan 0.000 0.411 291 A N -0.036 122.787 122.820 0.005 0.000 1.873 291 A HA -0.124 4.139 4.320 -0.095 0.000 0.215 291 A C 2.198 179.816 177.584 0.056 0.000 1.186 291 A CA 2.101 54.185 52.037 0.077 0.000 0.616 291 A CB -1.148 17.954 19.000 0.171 0.000 0.823 291 A HN 0.429 nan 8.150 nan 0.000 0.442 292 T N 0.302 114.862 114.554 0.011 0.000 2.684 292 T HA -0.190 4.103 4.350 -0.095 0.000 0.267 292 T C 1.925 176.609 174.700 -0.027 0.000 1.036 292 T CA 1.836 63.921 62.100 -0.024 0.000 1.148 292 T CB -0.468 68.382 68.868 -0.029 0.000 0.863 292 T HN 0.655 nan 8.240 nan 0.000 0.436 293 N N 0.225 118.917 118.700 -0.013 0.000 2.188 293 N HA -0.131 4.552 4.740 -0.095 0.000 0.184 293 N C 1.739 177.238 175.510 -0.018 0.000 1.018 293 N CA 1.231 54.270 53.050 -0.018 0.000 0.858 293 N CB -0.232 38.248 38.487 -0.012 0.000 0.989 293 N HN 0.457 nan 8.380 nan 0.000 0.426 294 H N -0.876 118.151 119.070 -0.071 0.000 2.423 294 H HA 0.076 4.574 4.556 -0.097 0.000 0.297 294 H C 1.744 177.031 175.328 -0.069 0.000 1.075 294 H CA 1.284 57.284 56.048 -0.081 0.000 1.342 294 H CB -0.039 29.668 29.762 -0.092 0.000 1.395 294 H HN 0.046 nan 8.280 nan 0.000 0.530 295 V N 0.326 120.201 119.914 -0.066 0.000 2.407 295 V HA -0.269 3.794 4.120 -0.095 0.000 0.248 295 V C 2.148 178.161 176.094 -0.136 0.000 1.055 295 V CA 2.053 64.285 62.300 -0.113 0.000 1.049 295 V CB -0.451 31.293 31.823 -0.132 0.000 0.662 295 V HN 0.506 nan 8.190 nan 0.000 0.455 296 Q N -0.319 119.412 119.800 -0.116 0.000 2.119 296 Q HA -0.153 4.130 4.340 -0.095 0.000 0.201 296 Q C 2.426 178.356 176.000 -0.117 0.000 0.972 296 Q CA 1.879 57.626 55.803 -0.093 0.000 0.847 296 Q CB -0.372 28.328 28.738 -0.064 0.000 0.903 296 Q HN 0.684 nan 8.270 nan 0.000 0.433 297 V N -0.843 118.954 119.914 -0.194 0.000 2.427 297 V HA -0.183 3.881 4.120 -0.095 0.000 0.248 297 V C 1.832 177.791 176.094 -0.225 0.000 1.051 297 V CA 1.217 63.383 62.300 -0.224 0.000 1.048 297 V CB -0.377 31.290 31.823 -0.260 0.000 0.666 297 V HN 0.289 nan 8.190 nan 0.000 0.456 298 L N 0.131 121.161 121.223 -0.321 0.000 2.046 298 L HA -0.105 4.178 4.340 -0.095 0.000 0.208 298 L C 2.785 179.633 176.870 -0.036 0.000 1.077 298 L CA 2.165 56.906 54.840 -0.165 0.000 0.747 298 L CB -1.364 40.604 42.059 -0.152 0.000 0.896 298 L HN 0.339 nan 8.230 nan 0.000 0.432 299 V N -0.031 119.850 119.914 -0.055 0.000 2.282 299 V HA -0.301 3.763 4.120 -0.095 0.000 0.249 299 V C 2.558 178.651 176.094 -0.002 0.000 1.057 299 V CA 1.719 64.009 62.300 -0.017 0.000 1.032 299 V CB -0.409 31.411 31.823 -0.005 0.000 0.645 299 V HN 0.474 nan 8.190 nan 0.000 0.447 300 E N -0.978 119.225 120.200 0.004 0.000 2.072 300 E HA -0.214 4.079 4.350 -0.095 0.000 0.191 300 E C 2.066 178.694 176.600 0.048 0.000 0.985 300 E CA 1.447 57.861 56.400 0.022 0.000 0.801 300 E CB -0.203 29.508 29.700 0.018 0.000 0.750 300 E HN 0.644 nan 8.360 nan 0.000 0.452 301 F N 1.873 121.769 119.950 -0.091 0.000 2.134 301 F HA -0.192 4.273 4.527 -0.102 0.000 0.299 301 F C 2.313 178.037 175.800 -0.127 0.000 1.097 301 F CA 1.641 59.600 58.000 -0.068 0.000 1.264 301 F CB -0.329 38.644 39.000 -0.046 0.000 1.001 301 F HN -0.114 nan 8.300 nan 0.000 0.479 302 T N 0.296 114.767 114.554 -0.137 0.000 2.746 302 T HA -0.190 4.104 4.350 -0.095 0.000 0.267 302 T C 1.913 176.266 174.700 -0.578 0.000 1.039 302 T CA 1.518 63.288 62.100 -0.549 0.000 1.142 302 T CB -0.300 68.145 68.868 -0.705 0.000 0.866 302 T HN 0.220 nan 8.240 nan 0.000 0.444 303 K N 0.885 121.169 120.400 -0.194 0.000 2.286 303 K HA -0.095 4.169 4.320 -0.095 0.000 0.203 303 K C 2.030 178.626 176.600 -0.006 0.000 1.045 303 K CA 1.072 57.395 56.287 0.061 0.000 0.935 303 K CB -0.013 32.522 32.500 0.058 0.000 0.737 303 K HN 0.351 nan 8.250 nan 0.000 0.460 304 K N 0.237 120.551 120.400 -0.144 0.000 2.379 304 K HA 0.123 4.386 4.320 -0.095 0.000 0.194 304 K C 0.261 176.740 176.600 -0.201 0.000 1.031 304 K CA -0.058 56.131 56.287 -0.163 0.000 1.037 304 K CB 0.278 32.678 32.500 -0.166 0.000 0.824 304 K HN 0.041 nan 8.250 nan 0.000 0.516 305 L N 3.604 124.665 121.223 -0.271 0.000 2.513 305 L HA 0.072 4.355 4.340 -0.095 0.000 0.272 305 L C -2.212 174.629 176.870 -0.047 0.000 1.187 305 L CA -1.809 52.903 54.840 -0.213 0.000 0.895 305 L CB -0.092 41.807 42.059 -0.266 0.000 1.147 305 L HN -0.241 nan 8.230 nan 0.000 0.483 306 P HA -0.009 nan 4.420 nan 0.000 0.261 306 P C 0.817 178.133 177.300 0.026 0.000 1.183 306 P CA 0.989 64.078 63.100 -0.017 0.000 0.761 306 P CB 0.838 32.528 31.700 -0.017 0.000 0.785 307 G N 3.161 111.973 108.800 0.020 0.000 2.320 307 G HA2 -0.408 3.495 3.960 -0.095 0.000 0.242 307 G HA3 -0.408 3.495 3.960 -0.095 0.000 0.242 307 G C 0.955 175.876 174.900 0.034 0.000 1.033 307 G CA 0.331 45.441 45.100 0.017 0.000 0.620 307 G HN 0.491 nan 8.290 nan 0.000 0.517 308 F N 1.673 121.586 119.950 -0.062 0.000 2.027 308 F HA -0.132 4.338 4.527 -0.095 0.000 0.297 308 F C 2.310 178.064 175.800 -0.075 0.000 1.129 308 F CA 2.857 60.821 58.000 -0.060 0.000 1.195 308 F CB -0.386 38.574 39.000 -0.066 0.000 0.960 308 F HN 0.315 nan 8.300 nan 0.000 0.485 309 Q N -0.197 119.528 119.800 -0.125 0.000 2.425 309 Q HA -0.018 4.265 4.340 -0.095 0.000 0.213 309 Q C -0.203 175.655 176.000 -0.237 0.000 0.950 309 Q CA 1.027 56.682 55.803 -0.246 0.000 0.979 309 Q CB -0.467 28.246 28.738 -0.042 0.000 0.997 309 Q HN 0.488 nan 8.270 nan 0.000 0.509 310 T N -1.317 113.100 114.554 -0.227 0.000 3.192 310 T HA 0.247 4.540 4.350 -0.095 0.000 0.295 310 T C -0.135 174.468 174.700 -0.162 0.000 0.947 310 T CA -0.355 61.651 62.100 -0.156 0.000 0.916 310 T CB 0.442 69.254 68.868 -0.092 0.000 1.169 310 T HN 0.110 nan 8.240 nan 0.000 0.540 311 L N 1.953 123.027 121.223 -0.248 0.000 2.416 311 L HA 0.417 4.700 4.340 -0.095 0.000 0.262 311 L C 0.409 177.171 176.870 -0.180 0.000 1.093 311 L CA -0.788 53.929 54.840 -0.205 0.000 0.801 311 L CB 0.746 42.646 42.059 -0.265 0.000 1.191 311 L HN 0.136 nan 8.230 nan 0.000 0.459 312 D N 1.391 121.731 120.400 -0.100 0.000 2.536 312 D HA -0.189 4.395 4.640 -0.095 0.000 0.260 312 D C 0.451 176.737 176.300 -0.024 0.000 1.270 312 D CA 0.474 54.448 54.000 -0.043 0.000 0.934 312 D CB 0.181 40.969 40.800 -0.019 0.000 1.129 312 D HN 0.509 nan 8.370 nan 0.000 0.533 313 H N 3.510 122.519 119.070 -0.103 0.000 5.362 313 H HA -0.080 4.419 4.556 -0.094 0.000 0.144 313 H C 1.088 176.379 175.328 -0.062 0.000 0.699 313 H CA 0.651 56.641 56.048 -0.097 0.000 1.290 313 H CB 0.326 30.046 29.762 -0.071 0.000 1.429 313 H HN 0.604 nan 8.280 nan 0.000 0.993 314 E N -0.935 119.314 120.200 0.082 0.000 1.833 314 E HA -0.102 4.191 4.350 -0.095 0.000 0.220 314 E C 0.746 177.380 176.600 0.057 0.000 1.055 314 E CA 0.021 56.455 56.400 0.057 0.000 1.368 314 E CB -0.047 29.669 29.700 0.026 0.000 4.088 314 E HN 0.344 nan 8.360 nan 0.000 0.925 315 D N 1.292 121.709 120.400 0.029 0.000 2.312 315 D HA -0.057 4.527 4.640 -0.095 0.000 0.211 315 D C 1.678 178.000 176.300 0.035 0.000 0.964 315 D CA 0.917 54.940 54.000 0.039 0.000 0.877 315 D CB 0.226 41.032 40.800 0.009 0.000 0.924 315 D HN 0.269 nan 8.370 nan 0.000 0.515 316 Q N -0.332 119.454 119.800 -0.024 0.000 2.079 316 Q HA -0.059 4.224 4.340 -0.095 0.000 0.200 316 Q C 2.272 178.353 176.000 0.134 0.000 0.974 316 Q CA 0.700 56.472 55.803 -0.050 0.000 0.840 316 Q CB 0.127 28.732 28.738 -0.221 0.000 0.898 316 Q HN 0.327 nan 8.270 nan 0.000 0.430 317 I N 0.713 121.354 120.570 0.119 0.000 2.286 317 I HA -0.284 3.829 4.170 -0.095 0.000 0.248 317 I C 2.367 178.579 176.117 0.157 0.000 1.115 317 I CA 0.966 62.348 61.300 0.137 0.000 1.392 317 I CB -0.311 37.756 38.000 0.112 0.000 1.065 317 I HN 0.154 nan 8.210 nan 0.000 0.418 318 A N 0.809 123.730 122.820 0.168 0.000 1.883 318 A HA -0.206 4.057 4.320 -0.095 0.000 0.217 318 A C 2.275 179.929 177.584 0.116 0.000 1.186 318 A CA 1.660 53.799 52.037 0.169 0.000 0.624 318 A CB -0.964 18.139 19.000 0.171 0.000 0.822 318 A HN 0.373 nan 8.150 nan 0.000 0.444 319 L N -0.902 120.409 121.223 0.147 0.000 1.970 319 L HA -0.181 4.102 4.340 -0.095 0.000 0.212 319 L C 2.627 179.579 176.870 0.137 0.000 1.071 319 L CA 1.218 56.154 54.840 0.160 0.000 0.751 319 L CB -0.596 41.624 42.059 0.269 0.000 0.889 319 L HN 0.378 nan 8.230 nan 0.000 0.432 320 L N 0.535 121.855 121.223 0.162 0.000 2.046 320 L HA -0.250 4.033 4.340 -0.095 0.000 0.208 320 L C 2.693 179.602 176.870 0.065 0.000 1.077 320 L CA 1.972 56.873 54.840 0.101 0.000 0.747 320 L CB -0.525 41.600 42.059 0.110 0.000 0.896 320 L HN 0.399 nan 8.230 nan 0.000 0.432 321 K N -0.481 119.962 120.400 0.071 0.000 2.026 321 K HA -0.135 4.128 4.320 -0.095 0.000 0.208 321 K C 1.886 178.529 176.600 0.073 0.000 1.048 321 K CA 1.645 57.964 56.287 0.053 0.000 0.929 321 K CB -0.431 32.117 32.500 0.081 0.000 0.713 321 K HN 0.287 nan 8.250 nan 0.000 0.439 322 G N -0.078 108.751 108.800 0.049 0.000 2.448 322 G HA2 -0.200 3.703 3.960 -0.095 0.000 0.218 322 G HA3 -0.200 3.703 3.960 -0.095 0.000 0.218 322 G C 1.437 176.369 174.900 0.055 0.000 1.135 322 G CA 0.871 45.986 45.100 0.026 0.000 0.784 322 G HN 0.515 nan 8.290 nan 0.000 0.543 323 S N -0.318 115.427 115.700 0.075 0.000 2.524 323 S HA 0.526 4.939 4.470 -0.095 0.000 0.215 323 S C 2.339 177.005 174.600 0.110 0.000 0.986 323 S CA 0.954 59.204 58.200 0.083 0.000 0.911 323 S CB 0.392 63.638 63.200 0.077 0.000 0.805 323 S HN 0.420 nan 8.310 nan 0.000 0.501 324 A N 2.108 125.008 122.820 0.132 0.000 1.892 324 A HA -0.019 4.244 4.320 -0.095 0.000 0.218 324 A C 2.281 179.993 177.584 0.214 0.000 1.188 324 A CA 2.070 54.205 52.037 0.163 0.000 0.631 324 A CB -1.294 17.791 19.000 0.142 0.000 0.822 324 A HN 0.456 nan 8.150 nan 0.000 0.447 325 V N -0.079 119.968 119.914 0.222 0.000 2.261 325 V HA -0.288 3.775 4.120 -0.095 0.000 0.246 325 V C 2.457 178.684 176.094 0.222 0.000 1.047 325 V CA 2.424 64.810 62.300 0.143 0.000 1.015 325 V CB -0.891 30.903 31.823 -0.048 0.000 0.642 325 V HN 0.671 nan 8.190 nan 0.000 0.446 326 E N 0.169 120.462 120.200 0.156 0.000 2.077 326 E HA -0.209 4.084 4.350 -0.095 0.000 0.193 326 E C 2.304 178.996 176.600 0.154 0.000 0.989 326 E CA 1.339 57.824 56.400 0.142 0.000 0.800 326 E CB -0.374 29.377 29.700 0.085 0.000 0.746 326 E HN 0.602 nan 8.360 nan 0.000 0.452 327 A N 0.951 123.856 122.820 0.141 0.000 1.902 327 A HA -0.199 4.064 4.320 -0.095 0.000 0.217 327 A C 2.148 179.804 177.584 0.119 0.000 1.181 327 A CA 1.406 53.527 52.037 0.142 0.000 0.623 327 A CB -0.431 18.651 19.000 0.136 0.000 0.818 327 A HN 0.155 nan 8.150 nan 0.000 0.443 328 M N -2.089 117.561 119.600 0.083 0.000 2.132 328 M HA -0.064 4.359 4.480 -0.095 0.000 0.263 328 M C 1.871 178.038 176.300 -0.221 0.000 1.065 328 M CA 1.523 56.762 55.300 -0.102 0.000 1.122 328 M CB -0.278 32.243 32.600 -0.133 0.000 1.365 328 M HN 0.496 nan 8.290 nan 0.000 0.411 329 F N -0.537 119.398 119.950 -0.025 0.000 2.259 329 F HA -0.187 4.281 4.527 -0.098 0.000 0.298 329 F C 2.056 177.922 175.800 0.110 0.000 1.088 329 F CA 0.673 58.635 58.000 -0.063 0.000 1.358 329 F CB -0.280 38.449 39.000 -0.452 0.000 1.040 329 F HN 0.076 nan 8.300 nan 0.000 0.505 330 L N 0.517 121.898 121.223 0.264 0.000 2.027 330 L HA -0.143 4.140 4.340 -0.095 0.000 0.206 330 L C 2.536 179.464 176.870 0.097 0.000 1.074 330 L CA 1.632 56.642 54.840 0.283 0.000 0.745 330 L CB -0.668 41.541 42.059 0.250 0.000 0.898 330 L HN -0.057 nan 8.230 nan 0.000 0.433 331 R N 0.195 120.689 120.500 -0.010 0.000 2.083 331 R HA -0.171 4.113 4.340 -0.095 0.000 0.237 331 R C 2.480 178.610 176.300 -0.283 0.000 1.137 331 R CA 2.190 58.183 56.100 -0.179 0.000 0.951 331 R CB -1.132 28.962 30.300 -0.342 0.000 0.851 331 R HN 0.688 nan 8.270 nan 0.000 0.434 332 S N -0.162 115.389 115.700 -0.249 0.000 2.383 332 S HA -0.117 4.296 4.470 -0.095 0.000 0.229 332 S C 2.201 176.583 174.600 -0.363 0.000 1.030 332 S CA 1.082 59.109 58.200 -0.289 0.000 1.002 332 S CB -0.705 62.433 63.200 -0.103 0.000 0.829 332 S HN 0.469 nan 8.310 nan 0.000 0.467 333 A N 1.949 124.669 122.820 -0.167 0.000 1.933 333 A HA -0.130 4.133 4.320 -0.095 0.000 0.218 333 A C 2.222 179.651 177.584 -0.258 0.000 1.175 333 A CA 1.662 53.581 52.037 -0.196 0.000 0.628 333 A CB -0.892 18.118 19.000 0.016 0.000 0.814 333 A HN 0.761 nan 8.150 nan 0.000 0.444 334 E N 0.234 120.202 120.200 -0.386 0.000 2.051 334 E HA -0.212 4.081 4.350 -0.095 0.000 0.192 334 E C 1.916 178.236 176.600 -0.467 0.000 0.991 334 E CA 1.720 57.695 56.400 -0.708 0.000 0.799 334 E CB -0.374 28.700 29.700 -1.044 0.000 0.748 334 E HN 0.736 nan 8.360 nan 0.000 0.449 335 I N -1.563 118.724 120.570 -0.470 0.000 2.315 335 I HA -0.126 3.987 4.170 -0.095 0.000 0.248 335 I C 1.897 177.727 176.117 -0.480 0.000 1.117 335 I CA 1.304 62.310 61.300 -0.489 0.000 1.404 335 I CB -0.463 37.197 38.000 -0.566 0.000 1.071 335 I HN 0.003 nan 8.210 nan 0.000 0.419 336 F N 1.310 121.034 119.950 -0.377 0.000 2.502 336 F HA -0.014 4.455 4.527 -0.097 0.000 0.298 336 F C 2.113 177.812 175.800 -0.169 0.000 1.111 336 F CA 0.812 58.633 58.000 -0.299 0.000 1.445 336 F CB -0.386 38.314 39.000 -0.500 0.000 1.081 336 F HN 0.190 nan 8.300 nan 0.000 0.558 337 N N -0.301 118.379 118.700 -0.033 0.000 2.392 337 N HA -0.017 4.666 4.740 -0.095 0.000 0.177 337 N C 1.548 177.058 175.510 -0.001 0.000 1.066 337 N CA 0.515 53.575 53.050 0.017 0.000 0.895 337 N CB 0.128 38.644 38.487 0.047 0.000 0.988 337 N HN 0.303 nan 8.380 nan 0.000 0.457 338 K N 0.662 121.022 120.400 -0.066 0.000 2.128 338 K HA 0.068 4.331 4.320 -0.095 0.000 0.202 338 K C -0.040 176.531 176.600 -0.048 0.000 1.050 338 K CA 0.570 56.821 56.287 -0.060 0.000 0.966 338 K CB 0.392 32.823 32.500 -0.115 0.000 0.759 338 K HN -0.058 nan 8.250 nan 0.000 0.454 344 H N 0.928 120.002 119.070 0.007 0.000 5.008 344 H HA -0.327 4.173 4.556 -0.093 0.000 0.066 344 H C 2.179 177.507 175.328 -0.000 0.000 0.566 344 H CA 3.841 59.884 56.048 -0.009 0.000 1.018 344 H CB -1.541 28.197 29.762 -0.040 0.000 0.468 344 H HN 0.970 nan 8.280 nan 0.000 0.767 345 S N 1.359 117.073 115.700 0.023 0.000 2.489 345 S HA -0.077 4.337 4.470 -0.095 0.000 0.228 345 S C 1.761 176.505 174.600 0.240 0.000 0.995 345 S CA 1.033 59.186 58.200 -0.078 0.000 0.934 345 S CB -0.109 62.925 63.200 -0.276 0.000 0.771 345 S HN 0.800 nan 8.310 nan 0.000 0.522 346 D N 1.898 122.419 120.400 0.202 0.000 2.117 346 D HA -0.151 4.432 4.640 -0.095 0.000 0.197 346 D C 1.758 178.172 176.300 0.191 0.000 0.987 346 D CA 0.885 55.002 54.000 0.194 0.000 0.829 346 D CB -0.326 40.548 40.800 0.123 0.000 0.961 346 D HN 0.322 nan 8.370 nan 0.000 0.460 347 L N 0.405 121.736 121.223 0.181 0.000 2.093 347 L HA -0.032 4.251 4.340 -0.095 0.000 0.208 347 L C 2.558 179.566 176.870 0.231 0.000 1.085 347 L CA 0.703 55.644 54.840 0.168 0.000 0.755 347 L CB -1.450 40.697 42.059 0.148 0.000 0.904 347 L HN 0.137 nan 8.230 nan 0.000 0.435 348 L N 0.019 121.396 121.223 0.256 0.000 2.083 348 L HA -0.196 4.087 4.340 -0.095 0.000 0.209 348 L C 2.506 179.628 176.870 0.419 0.000 1.083 348 L CA 1.746 56.752 54.840 0.278 0.000 0.752 348 L CB -0.652 41.486 42.059 0.131 0.000 0.899 348 L HN 0.466 nan 8.230 nan 0.000 0.433 349 E N -0.737 119.761 120.200 0.497 0.000 2.106 349 E HA -0.271 4.022 4.350 -0.095 0.000 0.192 349 E C 2.082 178.846 176.600 0.274 0.000 0.984 349 E CA 1.253 57.913 56.400 0.433 0.000 0.806 349 E CB -0.201 29.678 29.700 0.299 0.000 0.750 349 E HN 0.665 nan 8.360 nan 0.000 0.458 350 E N 0.161 120.503 120.200 0.236 0.000 2.110 350 E HA -0.185 4.108 4.350 -0.095 0.000 0.193 350 E C 2.224 179.084 176.600 0.433 0.000 0.988 350 E CA 0.760 57.301 56.400 0.236 0.000 0.804 350 E CB 0.130 29.899 29.700 0.116 0.000 0.745 350 E HN 0.227 nan 8.360 nan 0.000 0.458 351 R N 0.033 120.793 120.500 0.434 0.000 2.073 351 R HA -0.057 4.226 4.340 -0.095 0.000 0.229 351 R C 2.470 178.931 176.300 0.269 0.000 1.120 351 R CA 0.915 57.245 56.100 0.384 0.000 0.967 351 R CB -0.246 30.232 30.300 0.296 0.000 0.862 351 R HN 0.254 nan 8.270 nan 0.000 0.436 352 I N 0.725 121.488 120.570 0.322 0.000 2.286 352 I HA -0.264 3.849 4.170 -0.095 0.000 0.248 352 I C 1.949 178.249 176.117 0.305 0.000 1.115 352 I CA 1.368 62.879 61.300 0.352 0.000 1.392 352 I CB -0.149 38.136 38.000 0.475 0.000 1.065 352 I HN 0.100 nan 8.210 nan 0.000 0.418 353 R N 0.587 121.239 120.500 0.253 0.000 2.339 353 R HA -0.048 4.235 4.340 -0.095 0.000 0.199 353 R C 0.321 176.717 176.300 0.160 0.000 1.018 353 R CA 0.370 56.572 56.100 0.170 0.000 1.036 353 R CB -0.268 30.075 30.300 0.072 0.000 0.899 353 R HN 0.195 nan 8.270 nan 0.000 0.473 354 N N -0.197 118.592 118.700 0.148 0.000 2.673 354 N HA 0.006 4.689 4.740 -0.095 0.000 0.265 354 N C -0.772 174.732 175.510 -0.009 0.000 1.709 354 N CA -0.212 52.861 53.050 0.039 0.000 0.792 354 N CB 0.784 39.233 38.487 -0.065 0.000 1.286 354 N HN -0.013 nan 8.380 nan 0.000 0.506 355 S N -1.284 114.496 115.700 0.133 0.000 2.937 355 S HA 0.411 4.825 4.470 -0.095 0.000 0.252 355 S C 1.100 175.911 174.600 0.351 0.000 1.022 355 S CA 0.112 58.442 58.200 0.216 0.000 1.079 355 S CB 0.149 63.530 63.200 0.301 0.000 1.035 355 S HN 0.571 nan 8.310 nan 0.000 0.594 356 G N 1.627 110.576 108.800 0.248 0.000 2.136 356 G HA2 -0.210 3.693 3.960 -0.095 0.000 0.242 356 G HA3 -0.210 3.693 3.960 -0.095 0.000 0.242 356 G C -0.117 174.836 174.900 0.088 0.000 0.989 356 G CA 0.072 45.311 45.100 0.231 0.000 0.682 356 G HN 0.623 nan 8.290 nan 0.000 0.522 357 I N 2.204 122.839 120.570 0.109 0.000 2.312 357 I HA 0.273 4.386 4.170 -0.095 0.000 0.291 357 I C 0.865 176.992 176.117 0.017 0.000 1.031 357 I CA -0.501 60.792 61.300 -0.012 0.000 1.293 357 I CB 1.330 39.406 38.000 0.126 0.000 1.403 357 I HN 0.083 nan 8.210 nan 0.000 0.484 358 S N 4.360 120.055 115.700 -0.008 0.000 2.568 358 S HA -0.051 4.363 4.470 -0.095 0.000 0.282 358 S C 1.046 175.580 174.600 -0.110 0.000 1.338 358 S CA -0.589 57.578 58.200 -0.056 0.000 1.045 358 S CB 0.646 63.791 63.200 -0.093 0.000 0.873 358 S HN 0.746 nan 8.310 nan 0.000 0.516 359 D N 2.090 122.418 120.400 -0.121 0.000 2.228 359 D HA -0.243 4.341 4.640 -0.095 0.000 0.203 359 D C 1.566 177.728 176.300 -0.231 0.000 0.988 359 D CA 1.323 55.247 54.000 -0.126 0.000 0.864 359 D CB -0.319 40.422 40.800 -0.098 0.000 0.928 359 D HN 0.786 nan 8.370 nan 0.000 0.469 360 E N 0.091 120.038 120.200 -0.422 0.000 2.338 360 E HA -0.217 4.076 4.350 -0.095 0.000 0.197 360 E C 1.092 177.238 176.600 -0.758 0.000 1.007 360 E CA 0.792 56.830 56.400 -0.604 0.000 0.849 360 E CB -0.551 28.711 29.700 -0.729 0.000 0.774 360 E HN 0.435 nan 8.360 nan 0.000 0.506 361 Y N 0.332 120.500 120.300 -0.220 0.000 2.524 361 Y HA 0.201 4.694 4.550 -0.095 0.000 0.270 361 Y C 2.351 178.153 175.900 -0.162 0.000 1.094 361 Y CA -0.528 57.382 58.100 -0.316 0.000 1.276 361 Y CB 0.014 38.315 38.460 -0.264 0.000 1.130 361 Y HN -0.077 nan 8.280 nan 0.000 0.536 362 I N 0.048 120.640 120.570 0.036 0.000 2.179 362 I HA -0.269 3.844 4.170 -0.095 0.000 0.242 362 I C 1.980 178.187 176.117 0.150 0.000 1.088 362 I CA 1.639 63.036 61.300 0.162 0.000 1.357 362 I CB -1.381 36.699 38.000 0.134 0.000 1.051 362 I HN 0.209 nan 8.210 nan 0.000 0.409 363 T N 2.563 117.119 114.554 0.004 0.000 2.607 363 T HA -0.109 4.184 4.350 -0.095 0.000 0.267 363 T C -0.301 174.398 174.700 -0.002 0.000 1.049 363 T CA 2.023 64.121 62.100 -0.005 0.000 1.162 363 T CB -1.495 67.330 68.868 -0.071 0.000 0.863 363 T HN 0.317 nan 8.240 nan 0.000 0.424 364 P HA -0.007 nan 4.420 nan 0.000 0.221 364 P C 1.718 179.060 177.300 0.071 0.000 1.150 364 P CA 0.943 63.988 63.100 -0.091 0.000 0.800 364 P CB -0.194 31.279 31.700 -0.379 0.000 0.787 365 M N -1.131 118.495 119.600 0.043 0.000 2.067 365 M HA -0.144 4.279 4.480 -0.095 0.000 0.260 365 M C 1.807 177.650 176.300 -0.760 0.000 1.069 365 M CA 2.085 57.299 55.300 -0.144 0.000 1.117 365 M CB -0.515 32.022 32.600 -0.106 0.000 1.334 365 M HN -0.256 nan 8.290 nan 0.000 0.407 366 F N -0.259 119.517 119.950 -0.290 0.000 2.325 366 F HA -0.087 4.385 4.527 -0.092 0.000 0.299 366 F C 2.955 178.719 175.800 -0.060 0.000 1.090 366 F CA 1.390 59.267 58.000 -0.206 0.000 1.392 366 F CB -0.750 38.205 39.000 -0.075 0.000 1.053 366 F HN 0.314 nan 8.300 nan 0.000 0.521 367 S N -0.080 115.674 115.700 0.091 0.000 2.387 367 S HA -0.215 4.198 4.470 -0.095 0.000 0.226 367 S C 2.099 176.789 174.600 0.151 0.000 1.026 367 S CA 0.807 59.076 58.200 0.115 0.000 0.972 367 S CB -0.699 62.559 63.200 0.097 0.000 0.814 367 S HN 0.336 nan 8.310 nan 0.000 0.477 368 F N 1.581 121.536 119.950 0.008 0.000 2.134 368 F HA -0.009 4.455 4.527 -0.105 0.000 0.299 368 F C 1.783 177.656 175.800 0.122 0.000 1.097 368 F CA 1.377 59.423 58.000 0.076 0.000 1.264 368 F CB -0.818 38.272 39.000 0.149 0.000 1.001 368 F HN 0.345 nan 8.300 nan 0.000 0.479 369 Y N 0.363 120.617 120.300 -0.077 0.000 2.181 369 Y HA -0.290 4.201 4.550 -0.098 0.000 0.288 369 Y C 2.657 178.497 175.900 -0.100 0.000 1.146 369 Y CA 1.206 59.203 58.100 -0.171 0.000 1.164 369 Y CB -0.520 37.871 38.460 -0.115 0.000 0.982 369 Y HN 0.088 nan 8.280 nan 0.000 0.515 370 K N 0.288 120.771 120.400 0.138 0.000 2.097 370 K HA -0.143 4.121 4.320 -0.095 0.000 0.205 370 K C 2.065 178.692 176.600 0.046 0.000 1.050 370 K CA 1.665 58.013 56.287 0.101 0.000 0.938 370 K CB -0.218 32.347 32.500 0.108 0.000 0.718 370 K HN 0.025 nan 8.250 nan 0.000 0.442 371 S N 0.807 116.518 115.700 0.018 0.000 2.423 371 S HA -0.029 4.384 4.470 -0.095 0.000 0.231 371 S C 1.743 176.308 174.600 -0.060 0.000 1.014 371 S CA 0.791 58.991 58.200 -0.001 0.000 0.965 371 S CB -0.087 63.139 63.200 0.044 0.000 0.785 371 S HN 0.280 nan 8.310 nan 0.000 0.495 372 I N 1.364 121.839 120.570 -0.159 0.000 2.406 372 I HA -0.012 4.102 4.170 -0.095 0.000 0.249 372 I C 2.645 178.756 176.117 -0.009 0.000 1.122 372 I CA 0.998 62.212 61.300 -0.144 0.000 1.431 372 I CB -1.885 35.963 38.000 -0.254 0.000 1.087 372 I HN 0.314 nan 8.210 nan 0.000 0.424 373 G N 1.120 109.931 108.800 0.018 0.000 2.450 373 G HA2 -0.221 3.682 3.960 -0.095 0.000 0.220 373 G HA3 -0.221 3.682 3.960 -0.095 0.000 0.220 373 G C 1.413 176.343 174.900 0.051 0.000 1.130 373 G CA 0.428 45.563 45.100 0.058 0.000 0.760 373 G HN 0.389 nan 8.290 nan 0.000 0.557 374 E N 0.362 120.584 120.200 0.037 0.000 2.204 374 E HA -0.006 4.287 4.350 -0.095 0.000 0.194 374 E C 2.417 179.047 176.600 0.050 0.000 0.989 374 E CA 0.337 56.762 56.400 0.040 0.000 0.824 374 E CB -0.198 29.523 29.700 0.035 0.000 0.756 374 E HN 0.456 nan 8.360 nan 0.000 0.477 375 L N 0.409 121.660 121.223 0.047 0.000 2.554 375 L HA 0.018 4.301 4.340 -0.095 0.000 0.226 375 L C 0.173 177.117 176.870 0.123 0.000 1.137 375 L CA 0.117 55.013 54.840 0.093 0.000 0.863 375 L CB -0.308 41.766 42.059 0.025 0.000 0.985 375 L HN -0.017 nan 8.230 nan 0.000 0.451 376 K N 0.358 120.796 120.400 0.063 0.000 3.278 376 K HA -0.212 4.051 4.320 -0.095 0.000 0.270 376 K C -0.145 176.460 176.600 0.009 0.000 0.955 376 K CA 0.479 56.791 56.287 0.041 0.000 0.723 376 K CB -1.639 30.875 32.500 0.023 0.000 1.382 376 K HN 0.278 nan 8.250 nan 0.000 0.461 377 M N 0.935 120.499 119.600 -0.060 0.000 2.245 377 M HA 0.022 4.445 4.480 -0.095 0.000 0.344 377 M C 1.326 177.505 176.300 -0.201 0.000 1.170 377 M CA 0.341 55.487 55.300 -0.257 0.000 1.135 377 M CB 0.633 32.756 32.600 -0.796 0.000 1.574 377 M HN 0.372 nan 8.290 nan 0.000 0.452 378 T N -1.011 113.438 114.554 -0.176 0.000 2.847 378 T HA 0.190 4.483 4.350 -0.095 0.000 0.279 378 T C 0.886 175.579 174.700 -0.011 0.000 0.984 378 T CA -0.839 61.217 62.100 -0.073 0.000 0.988 378 T CB 1.045 69.846 68.868 -0.111 0.000 1.040 378 T HN 0.648 nan 8.240 nan 0.000 0.528 379 Q N 0.289 120.147 119.800 0.096 0.000 2.124 379 Q HA -0.149 4.134 4.340 -0.095 0.000 0.202 379 Q C 2.142 178.169 176.000 0.044 0.000 0.977 379 Q CA 1.891 57.803 55.803 0.182 0.000 0.850 379 Q CB -0.257 28.575 28.738 0.156 0.000 0.901 379 Q HN 0.801 nan 8.270 nan 0.000 0.429 380 E N 0.831 121.028 120.200 -0.005 0.000 2.077 380 E HA -0.181 4.112 4.350 -0.095 0.000 0.193 380 E C 1.883 178.450 176.600 -0.054 0.000 0.989 380 E CA 1.207 57.594 56.400 -0.020 0.000 0.800 380 E CB -0.050 29.651 29.700 0.003 0.000 0.746 380 E HN 0.412 nan 8.360 nan 0.000 0.452 381 E N -0.373 119.776 120.200 -0.085 0.000 2.077 381 E HA -0.195 4.098 4.350 -0.095 0.000 0.193 381 E C 1.830 178.328 176.600 -0.171 0.000 0.989 381 E CA 1.054 57.381 56.400 -0.122 0.000 0.800 381 E CB -0.202 29.395 29.700 -0.172 0.000 0.746 381 E HN 0.316 nan 8.360 nan 0.000 0.452 382 Y N 0.672 120.896 120.300 -0.127 0.000 2.181 382 Y HA -0.180 4.319 4.550 -0.086 0.000 0.288 382 Y C 2.402 178.010 175.900 -0.487 0.000 1.146 382 Y CA 1.032 59.009 58.100 -0.205 0.000 1.164 382 Y CB -0.765 37.611 38.460 -0.140 0.000 0.982 382 Y HN 0.045 nan 8.280 nan 0.000 0.515 383 A N 0.018 122.484 122.820 -0.590 0.000 1.858 383 A HA -0.152 4.111 4.320 -0.095 0.000 0.216 383 A C 2.295 179.788 177.584 -0.152 0.000 1.190 383 A CA 1.690 53.251 52.037 -0.793 0.000 0.617 383 A CB -1.157 17.533 19.000 -0.516 0.000 0.827 383 A HN 0.441 nan 8.150 nan 0.000 0.443 384 L N -0.580 120.611 121.223 -0.053 0.000 2.046 384 L HA -0.160 4.123 4.340 -0.095 0.000 0.208 384 L C 2.502 179.408 176.870 0.059 0.000 1.077 384 L CA 0.645 55.510 54.840 0.042 0.000 0.747 384 L CB -0.440 41.648 42.059 0.047 0.000 0.896 384 L HN 0.304 nan 8.230 nan 0.000 0.432 385 L N -0.394 120.846 121.223 0.028 0.000 2.046 385 L HA -0.195 4.088 4.340 -0.095 0.000 0.208 385 L C 2.607 179.528 176.870 0.085 0.000 1.077 385 L CA 2.021 56.892 54.840 0.052 0.000 0.747 385 L CB -1.504 40.579 42.059 0.040 0.000 0.896 385 L HN 0.345 nan 8.230 nan 0.000 0.432 386 T N 0.128 114.730 114.554 0.080 0.000 2.708 386 T HA -0.155 4.138 4.350 -0.095 0.000 0.266 386 T C 1.994 176.814 174.700 0.200 0.000 1.037 386 T CA 1.383 63.557 62.100 0.123 0.000 1.146 386 T CB -0.252 68.656 68.868 0.067 0.000 0.865 386 T HN 0.428 nan 8.240 nan 0.000 0.435 387 A N 1.080 124.068 122.820 0.280 0.000 1.908 387 A HA -0.073 4.190 4.320 -0.095 0.000 0.218 387 A C 2.299 179.960 177.584 0.128 0.000 1.181 387 A CA 1.407 53.595 52.037 0.253 0.000 0.627 387 A CB -0.865 18.244 19.000 0.181 0.000 0.818 387 A HN 0.534 nan 8.150 nan 0.000 0.445 388 I N -0.843 119.793 120.570 0.110 0.000 2.252 388 I HA -0.196 3.917 4.170 -0.095 0.000 0.245 388 I C 2.365 178.531 176.117 0.082 0.000 1.102 388 I CA 0.908 62.260 61.300 0.087 0.000 1.385 388 I CB -0.269 37.780 38.000 0.083 0.000 1.064 388 I HN 0.159 nan 8.210 nan 0.000 0.414 389 V N 1.204 121.172 119.914 0.089 0.000 2.255 389 V HA -0.303 3.760 4.120 -0.095 0.000 0.247 389 V C 2.324 178.466 176.094 0.080 0.000 1.051 389 V CA 2.088 64.438 62.300 0.083 0.000 1.018 389 V CB -0.378 31.504 31.823 0.097 0.000 0.641 389 V HN 0.318 nan 8.190 nan 0.000 0.445 390 I N -0.596 120.027 120.570 0.089 0.000 2.163 390 I HA -0.213 3.901 4.170 -0.095 0.000 0.243 390 I C 1.489 177.648 176.117 0.072 0.000 1.085 390 I CA 1.185 62.525 61.300 0.067 0.000 1.347 390 I CB -0.268 37.755 38.000 0.039 0.000 1.044 390 I HN 0.251 nan 8.210 nan 0.000 0.408 391 L N 1.252 122.519 121.223 0.073 0.000 2.855 391 L HA 0.119 4.402 4.340 -0.095 0.000 0.245 391 L C 0.850 177.771 176.870 0.085 0.000 1.276 391 L CA 0.337 55.234 54.840 0.097 0.000 1.118 391 L CB -1.529 40.582 42.059 0.087 0.000 1.444 391 L HN 0.043 nan 8.230 nan 0.000 0.440 392 S N 1.514 117.259 115.700 0.076 0.000 2.528 392 S HA 0.288 4.702 4.470 -0.095 0.000 0.277 392 S C -1.312 173.323 174.600 0.058 0.000 1.297 392 S CA -0.921 57.314 58.200 0.059 0.000 1.052 392 S CB 0.843 64.071 63.200 0.046 0.000 0.917 392 S HN 0.206 nan 8.310 nan 0.000 0.492 393 P HA 0.115 nan 4.420 nan 0.000 0.249 393 P C -0.065 177.256 177.300 0.035 0.000 1.229 393 P CA 0.337 63.464 63.100 0.045 0.000 0.788 393 P CB -0.194 31.530 31.700 0.041 0.000 1.072 394 D N -2.333 118.084 120.400 0.027 0.000 2.369 394 D HA 0.013 4.596 4.640 -0.095 0.000 0.211 394 D C 0.701 177.002 176.300 0.003 0.000 1.077 394 D CA -0.207 53.802 54.000 0.016 0.000 0.842 394 D CB -0.288 40.518 40.800 0.010 0.000 0.947 394 D HN -0.220 nan 8.370 nan 0.000 0.509 395 R N 1.291 121.794 120.500 0.004 0.000 2.697 395 R HA -0.051 4.232 4.340 -0.095 0.000 0.265 395 R C 1.590 177.856 176.300 -0.055 0.000 1.009 395 R CA 0.065 56.148 56.100 -0.029 0.000 1.099 395 R CB -0.099 30.194 30.300 -0.013 0.000 0.965 395 R HN 0.376 nan 8.270 nan 0.000 0.428 396 Q N 2.232 121.942 119.800 -0.150 0.000 2.047 396 Q HA -0.238 4.046 4.340 -0.095 0.000 0.211 396 Q C 0.179 176.146 176.000 -0.055 0.000 1.005 396 Q CA 2.004 57.694 55.803 -0.190 0.000 0.866 396 Q CB -0.114 28.374 28.738 -0.416 0.000 0.938 396 Q HN 0.715 nan 8.270 nan 0.000 0.414 397 Y N 0.749 121.070 120.300 0.035 0.000 2.676 397 Y HA 0.258 4.752 4.550 -0.092 0.000 0.331 397 Y C -0.109 175.809 175.900 0.029 0.000 1.128 397 Y CA -1.183 56.936 58.100 0.031 0.000 1.360 397 Y CB 0.327 38.805 38.460 0.031 0.000 1.176 397 Y HN 0.069 nan 8.280 nan 0.000 0.518 398 I N 2.866 123.517 120.570 0.136 0.000 2.337 398 I HA 0.027 4.140 4.170 -0.095 0.000 0.291 398 I C 1.034 177.197 176.117 0.077 0.000 1.046 398 I CA -0.087 61.270 61.300 0.095 0.000 1.324 398 I CB 1.352 39.390 38.000 0.065 0.000 1.409 398 I HN 0.473 nan 8.210 nan 0.000 0.494 399 K N 4.567 125.007 120.400 0.066 0.000 2.020 399 K HA 0.001 4.264 4.320 -0.095 0.000 0.206 399 K C 0.009 176.630 176.600 0.033 0.000 1.038 399 K CA 0.613 56.927 56.287 0.045 0.000 0.947 399 K CB -0.076 32.444 32.500 0.034 0.000 0.744 399 K HN 0.299 nan 8.250 nan 0.000 0.442 400 D N 1.545 121.962 120.400 0.028 0.000 2.688 400 D HA 0.129 4.712 4.640 -0.095 0.000 0.228 400 D C 0.534 176.849 176.300 0.026 0.000 1.116 400 D CA -0.062 53.950 54.000 0.020 0.000 1.023 400 D CB 0.523 41.329 40.800 0.010 0.000 1.100 400 D HN 0.188 nan 8.370 nan 0.000 0.487 401 R N 0.562 121.080 120.500 0.030 0.000 2.092 401 R HA -0.124 4.159 4.340 -0.095 0.000 0.231 401 R C 1.533 177.850 176.300 0.029 0.000 1.119 401 R CA 0.901 57.021 56.100 0.032 0.000 0.970 401 R CB 0.086 30.405 30.300 0.032 0.000 0.864 401 R HN 0.304 nan 8.270 nan 0.000 0.440 402 E N 0.582 120.795 120.200 0.023 0.000 2.110 402 E HA -0.163 4.131 4.350 -0.095 0.000 0.193 402 E C 1.957 178.569 176.600 0.020 0.000 0.988 402 E CA 1.315 57.727 56.400 0.020 0.000 0.804 402 E CB -0.028 29.682 29.700 0.016 0.000 0.745 402 E HN 0.382 nan 8.360 nan 0.000 0.458 403 A N 0.202 123.032 122.820 0.017 0.000 1.898 403 A HA -0.135 4.128 4.320 -0.095 0.000 0.216 403 A C 2.404 180.003 177.584 0.024 0.000 1.181 403 A CA 1.191 53.236 52.037 0.014 0.000 0.620 403 A CB -0.534 18.468 19.000 0.003 0.000 0.819 403 A HN 0.145 nan 8.150 nan 0.000 0.442 404 V N 0.116 120.050 119.914 0.034 0.000 2.295 404 V HA -0.291 3.773 4.120 -0.095 0.000 0.246 404 V C 2.481 178.607 176.094 0.053 0.000 1.049 404 V CA 2.277 64.609 62.300 0.054 0.000 1.024 404 V CB -0.878 30.983 31.823 0.065 0.000 0.648 404 V HN 0.766 nan 8.190 nan 0.000 0.447 405 E N 0.285 120.511 120.200 0.043 0.000 2.086 405 E HA -0.336 3.957 4.350 -0.095 0.000 0.200 405 E C 2.179 178.801 176.600 0.037 0.000 1.012 405 E CA 1.759 58.183 56.400 0.040 0.000 0.812 405 E CB -0.007 29.712 29.700 0.033 0.000 0.743 405 E HN 0.417 nan 8.360 nan 0.000 0.453 406 K N 0.240 120.659 120.400 0.031 0.000 2.097 406 K HA -0.077 4.186 4.320 -0.095 0.000 0.206 406 K C 1.982 178.600 176.600 0.030 0.000 1.049 406 K CA 0.968 57.271 56.287 0.026 0.000 0.933 406 K CB -0.216 32.295 32.500 0.018 0.000 0.717 406 K HN 0.236 nan 8.250 nan 0.000 0.442 407 L N 0.089 121.335 121.223 0.040 0.000 2.313 407 L HA -0.026 4.258 4.340 -0.095 0.000 0.214 407 L C 2.528 179.429 176.870 0.051 0.000 1.119 407 L CA 0.765 55.633 54.840 0.047 0.000 0.809 407 L CB -0.222 41.878 42.059 0.067 0.000 0.933 407 L HN 0.265 nan 8.230 nan 0.000 0.449 408 Q N 0.239 120.072 119.800 0.055 0.000 2.123 408 Q HA -0.175 4.108 4.340 -0.095 0.000 0.196 408 Q C 2.013 178.045 176.000 0.055 0.000 0.958 408 Q CA 0.858 56.696 55.803 0.058 0.000 0.841 408 Q CB 0.199 28.974 28.738 0.063 0.000 0.915 408 Q HN 0.407 nan 8.270 nan 0.000 0.455 409 E N 0.085 120.313 120.200 0.047 0.000 2.068 409 E HA -0.222 4.071 4.350 -0.095 0.000 0.207 409 E C -0.824 175.797 176.600 0.035 0.000 1.032 409 E CA 1.946 58.371 56.400 0.042 0.000 0.839 409 E CB -0.741 28.978 29.700 0.031 0.000 0.758 409 E HN 0.405 nan 8.360 nan 0.000 0.457 410 P HA -0.151 nan 4.420 nan 0.000 0.218 410 P C 1.610 178.924 177.300 0.022 0.000 1.148 410 P CA 1.199 64.309 63.100 0.017 0.000 0.822 410 P CB -0.197 31.512 31.700 0.015 0.000 0.784 411 L N -1.500 119.746 121.223 0.038 0.000 2.027 411 L HA -0.132 4.151 4.340 -0.095 0.000 0.206 411 L C 2.731 179.643 176.870 0.069 0.000 1.074 411 L CA 1.188 56.058 54.840 0.050 0.000 0.745 411 L CB -1.297 40.797 42.059 0.059 0.000 0.898 411 L HN -0.117 nan 8.230 nan 0.000 0.433 412 L N -0.153 121.122 121.223 0.088 0.000 2.042 412 L HA -0.263 4.020 4.340 -0.095 0.000 0.210 412 L C 2.360 179.257 176.870 0.045 0.000 1.076 412 L CA 1.267 56.192 54.840 0.142 0.000 0.749 412 L CB -0.609 41.543 42.059 0.155 0.000 0.893 412 L HN 0.307 nan 8.230 nan 0.000 0.432 413 D N -0.638 119.761 120.400 -0.001 0.000 2.097 413 D HA -0.157 4.426 4.640 -0.095 0.000 0.195 413 D C 2.334 178.590 176.300 -0.073 0.000 0.989 413 D CA 1.227 55.189 54.000 -0.064 0.000 0.827 413 D CB -0.313 40.464 40.800 -0.038 0.000 0.966 413 D HN 0.114 nan 8.370 nan 0.000 0.456 414 V N 1.171 121.070 119.914 -0.025 0.000 2.295 414 V HA -0.222 3.842 4.120 -0.095 0.000 0.246 414 V C 2.495 178.583 176.094 -0.010 0.000 1.049 414 V CA 1.078 63.367 62.300 -0.018 0.000 1.024 414 V CB -0.467 31.357 31.823 0.002 0.000 0.648 414 V HN 0.131 nan 8.190 nan 0.000 0.447 415 L N -0.075 121.166 121.223 0.031 0.000 2.012 415 L HA -0.228 4.055 4.340 -0.095 0.000 0.210 415 L C 2.494 179.360 176.870 -0.006 0.000 1.073 415 L CA 2.141 57.039 54.840 0.096 0.000 0.748 415 L CB -0.945 41.264 42.059 0.250 0.000 0.891 415 L HN 0.369 nan 8.230 nan 0.000 0.431 416 Q N -0.548 119.063 119.800 -0.314 0.000 2.077 416 Q HA -0.292 3.991 4.340 -0.095 0.000 0.206 416 Q C 2.289 178.119 176.000 -0.283 0.000 0.989 416 Q CA 2.310 57.694 55.803 -0.699 0.000 0.853 416 Q CB -0.047 28.153 28.738 -0.897 0.000 0.907 416 Q HN 0.546 nan 8.270 nan 0.000 0.418 417 K N -0.181 120.114 120.400 -0.175 0.000 2.057 417 K HA -0.163 4.100 4.320 -0.095 0.000 0.207 417 K C 2.142 178.707 176.600 -0.059 0.000 1.049 417 K CA 1.027 57.251 56.287 -0.106 0.000 0.931 417 K CB -0.084 32.365 32.500 -0.085 0.000 0.714 417 K HN 0.097 nan 8.250 nan 0.000 0.440 418 L N 1.009 122.228 121.223 -0.007 0.000 2.012 418 L HA -0.268 4.015 4.340 -0.095 0.000 0.210 418 L C 2.449 179.381 176.870 0.104 0.000 1.073 418 L CA 1.608 56.496 54.840 0.080 0.000 0.748 418 L CB -0.901 41.243 42.059 0.142 0.000 0.891 418 L HN 0.270 nan 8.230 nan 0.000 0.431 419 C N -0.940 118.427 119.300 0.112 0.000 2.413 419 C HA -0.198 4.205 4.460 -0.095 0.000 0.276 419 C C 2.777 177.807 174.990 0.067 0.000 1.248 419 C CA 0.699 59.817 59.018 0.166 0.000 1.742 419 C CB -0.794 27.119 27.740 0.287 0.000 2.017 419 C HN 0.460 nan 8.230 nan 0.000 0.481 420 K N 0.293 120.695 120.400 0.002 0.000 2.148 420 K HA 0.002 4.265 4.320 -0.095 0.000 0.204 420 K C 1.634 178.192 176.600 -0.070 0.000 1.050 420 K CA 1.137 57.406 56.287 -0.031 0.000 0.942 420 K CB -0.120 32.347 32.500 -0.055 0.000 0.724 420 K HN 0.499 nan 8.250 nan 0.000 0.446 421 I N -0.638 119.856 120.570 -0.127 0.000 2.277 421 I HA -0.206 3.908 4.170 -0.095 0.000 0.243 421 I C 1.381 177.296 176.117 -0.336 0.000 1.094 421 I CA 1.287 62.424 61.300 -0.271 0.000 1.393 421 I CB -0.072 37.679 38.000 -0.415 0.000 1.078 421 I HN 0.209 nan 8.210 nan 0.000 0.417 422 H N -0.407 118.648 119.070 -0.026 0.000 2.553 422 H HA 0.211 4.707 4.556 -0.100 0.000 0.265 422 H C 0.234 175.517 175.328 -0.074 0.000 0.964 422 H CA 0.248 56.271 56.048 -0.042 0.000 1.156 422 H CB 0.411 30.149 29.762 -0.039 0.000 1.411 422 H HN 0.228 nan 8.280 nan 0.000 0.558 423 Q N 0.616 120.416 119.800 -0.001 0.000 3.007 423 Q HA 0.102 4.386 4.340 -0.095 0.000 0.321 423 Q C -2.194 173.792 176.000 -0.023 0.000 0.784 423 Q CA -1.121 54.652 55.803 -0.051 0.000 0.990 423 Q CB 1.646 30.282 28.738 -0.169 0.000 1.493 423 Q HN 0.342 nan 8.270 nan 0.000 0.382 424 P HA -0.126 nan 4.420 nan 0.000 0.222 424 P C 0.579 177.876 177.300 -0.006 0.000 1.147 424 P CA 1.126 64.216 63.100 -0.017 0.000 0.790 424 P CB 0.541 32.225 31.700 -0.027 0.000 0.780 425 E N -0.881 119.315 120.200 -0.007 0.000 2.465 425 E HA 0.090 4.383 4.350 -0.095 0.000 0.195 425 E C 0.189 176.794 176.600 0.008 0.000 1.028 425 E CA -0.018 56.382 56.400 0.000 0.000 0.899 425 E CB -0.434 29.264 29.700 -0.003 0.000 1.032 425 E HN -0.017 nan 8.360 nan 0.000 0.468 426 N N -0.060 118.649 118.700 0.014 0.000 2.711 426 N HA 0.122 4.805 4.740 -0.095 0.000 0.263 426 N C -2.275 173.285 175.510 0.083 0.000 1.667 426 N CA -1.638 51.437 53.050 0.041 0.000 0.785 426 N CB 0.883 39.379 38.487 0.014 0.000 1.231 426 N HN -0.102 nan 8.380 nan 0.000 0.503 427 P HA -0.113 nan 4.420 nan 0.000 0.219 427 P C 0.514 177.886 177.300 0.121 0.000 1.146 427 P CA 1.184 64.333 63.100 0.082 0.000 0.808 427 P CB 0.511 32.243 31.700 0.053 0.000 0.779 428 Q N -1.581 118.290 119.800 0.118 0.000 2.280 428 Q HA -0.019 4.264 4.340 -0.095 0.000 0.202 428 Q C 1.855 177.939 176.000 0.140 0.000 0.903 428 Q CA 0.070 55.943 55.803 0.117 0.000 0.948 428 Q CB -0.940 27.843 28.738 0.075 0.000 1.058 428 Q HN 0.569 nan 8.270 nan 0.000 0.493 429 H N -0.197 118.920 119.070 0.079 0.000 2.319 429 H HA -0.168 4.339 4.556 -0.081 0.000 0.299 429 H C 1.512 176.891 175.328 0.085 0.000 1.092 429 H CA 1.394 57.483 56.048 0.068 0.000 1.302 429 H CB 0.043 29.847 29.762 0.070 0.000 1.373 429 H HN 0.247 nan 8.280 nan 0.000 0.497 430 F N 1.449 121.413 119.950 0.024 0.000 2.091 430 F HA -0.220 4.309 4.527 0.005 0.000 0.299 430 F C 2.674 178.437 175.800 -0.063 0.000 1.103 430 F CA 1.746 59.725 58.000 -0.035 0.000 1.228 430 F CB -0.854 38.158 39.000 0.020 0.000 0.984 430 F HN 0.210 nan 8.300 nan 0.000 0.477 431 A N -0.741 122.015 122.820 -0.106 0.000 1.940 431 A HA -0.229 4.034 4.320 -0.095 0.000 0.219 431 A C 2.414 179.878 177.584 -0.201 0.000 1.176 431 A CA 1.774 53.708 52.037 -0.172 0.000 0.631 431 A CB -1.709 17.283 19.000 -0.014 0.000 0.814 431 A HN 0.591 nan 8.150 nan 0.000 0.446 432 C N -0.713 118.488 119.300 -0.166 0.000 2.429 432 C HA -0.067 4.337 4.460 -0.095 0.000 0.277 432 C C 2.613 177.472 174.990 -0.217 0.000 1.262 432 C CA 0.953 59.876 59.018 -0.159 0.000 1.733 432 C CB -1.149 26.507 27.740 -0.140 0.000 2.010 432 C HN 0.581 nan 8.230 nan 0.000 0.483 433 L N 0.327 121.345 121.223 -0.341 0.000 2.046 433 L HA -0.125 4.158 4.340 -0.095 0.000 0.208 433 L C 2.396 179.114 176.870 -0.252 0.000 1.077 433 L CA 1.828 56.485 54.840 -0.305 0.000 0.747 433 L CB -1.407 40.444 42.059 -0.348 0.000 0.896 433 L HN 0.432 nan 8.230 nan 0.000 0.432 434 L N -0.604 120.395 121.223 -0.373 0.000 2.131 434 L HA -0.128 4.156 4.340 -0.095 0.000 0.210 434 L C 2.595 179.383 176.870 -0.136 0.000 1.092 434 L CA 1.169 55.838 54.840 -0.285 0.000 0.759 434 L CB -0.994 40.833 42.059 -0.386 0.000 0.903 434 L HN 0.319 nan 8.230 nan 0.000 0.435 435 G N -0.355 108.377 108.800 -0.113 0.000 2.402 435 G HA2 -0.234 3.669 3.960 -0.095 0.000 0.216 435 G HA3 -0.234 3.669 3.960 -0.095 0.000 0.216 435 G C 1.684 176.593 174.900 0.015 0.000 1.162 435 G CA 0.233 45.308 45.100 -0.042 0.000 0.777 435 G HN 0.176 nan 8.290 nan 0.000 0.539 436 R N -0.034 120.485 120.500 0.031 0.000 2.152 436 R HA 0.152 4.436 4.340 -0.095 0.000 0.232 436 R C 2.545 178.962 176.300 0.195 0.000 1.117 436 R CA 0.522 56.718 56.100 0.160 0.000 0.981 436 R CB -0.501 29.870 30.300 0.120 0.000 0.870 436 R HN 0.370 nan 8.270 nan 0.000 0.451 437 L N -0.711 120.560 121.223 0.080 0.000 2.201 437 L HA -0.140 4.143 4.340 -0.095 0.000 0.212 437 L C 1.809 178.701 176.870 0.036 0.000 1.105 437 L CA 1.341 56.220 54.840 0.066 0.000 0.775 437 L CB -0.503 41.564 42.059 0.013 0.000 0.913 437 L HN 0.252 nan 8.230 nan 0.000 0.440 438 T N -0.925 113.642 114.554 0.022 0.000 2.737 438 T HA -0.223 4.071 4.350 -0.095 0.000 0.265 438 T C 1.785 176.480 174.700 -0.007 0.000 1.038 438 T CA 1.349 63.449 62.100 0.000 0.000 1.144 438 T CB -0.035 68.830 68.868 -0.005 0.000 0.866 438 T HN 0.351 nan 8.240 nan 0.000 0.434 439 E N 0.379 120.600 120.200 0.035 0.000 2.110 439 E HA -0.136 4.157 4.350 -0.095 0.000 0.193 439 E C 2.155 178.696 176.600 -0.099 0.000 0.988 439 E CA 0.711 57.120 56.400 0.014 0.000 0.804 439 E CB -0.154 29.654 29.700 0.180 0.000 0.745 439 E HN 0.215 nan 8.360 nan 0.000 0.458 440 L N 1.870 123.026 121.223 -0.112 0.000 2.079 440 L HA -0.206 4.077 4.340 -0.095 0.000 0.210 440 L C 2.184 179.028 176.870 -0.043 0.000 1.081 440 L CA 1.774 56.497 54.840 -0.194 0.000 0.752 440 L CB -0.393 41.638 42.059 -0.047 0.000 0.896 440 L HN 0.100 nan 8.230 nan 0.000 0.433 441 R N -1.111 119.349 120.500 -0.067 0.000 2.193 441 R HA -0.108 4.175 4.340 -0.095 0.000 0.229 441 R C 1.921 178.092 176.300 -0.214 0.000 1.110 441 R CA 1.543 57.580 56.100 -0.104 0.000 0.988 441 R CB -1.469 28.784 30.300 -0.079 0.000 0.871 441 R HN 0.623 nan 8.270 nan 0.000 0.458 442 T N -1.244 113.142 114.554 -0.280 0.000 3.007 442 T HA -0.082 4.211 4.350 -0.095 0.000 0.270 442 T C 1.553 175.735 174.700 -0.864 0.000 1.107 442 T CA 0.737 62.537 62.100 -0.500 0.000 1.118 442 T CB -0.358 68.165 68.868 -0.575 0.000 0.889 442 T HN 0.130 nan 8.240 nan 0.000 0.506 443 F N 2.219 121.818 119.950 -0.586 0.000 2.451 443 F HA 0.124 4.592 4.527 -0.099 0.000 0.299 443 F C 2.350 177.901 175.800 -0.414 0.000 1.101 443 F CA 0.218 57.863 58.000 -0.590 0.000 1.436 443 F CB -0.570 37.964 39.000 -0.777 0.000 1.074 443 F HN 0.166 nan 8.300 nan 0.000 0.553 444 N N -0.380 118.134 118.700 -0.310 0.000 2.120 444 N HA -0.177 4.506 4.740 -0.095 0.000 0.188 444 N C 1.749 177.013 175.510 -0.410 0.000 1.024 444 N CA 1.309 54.158 53.050 -0.335 0.000 0.852 444 N CB -0.489 37.741 38.487 -0.429 0.000 1.003 444 N HN 0.370 nan 8.380 nan 0.000 0.424 445 H N 0.119 119.016 119.070 -0.289 0.000 2.363 445 H HA 0.015 4.514 4.556 -0.095 0.000 0.301 445 H C 1.821 176.956 175.328 -0.323 0.000 1.074 445 H CA 0.912 56.786 56.048 -0.291 0.000 1.354 445 H CB -0.416 29.158 29.762 -0.313 0.000 1.397 445 H HN 0.351 nan 8.280 nan 0.000 0.516 446 H N -0.050 118.837 119.070 -0.305 0.000 2.319 446 H HA -0.133 4.367 4.556 -0.094 0.000 0.299 446 H C 2.401 177.399 175.328 -0.550 0.000 1.092 446 H CA 1.657 57.383 56.048 -0.537 0.000 1.302 446 H CB -0.750 28.711 29.762 -0.502 0.000 1.373 446 H HN 0.532 nan 8.280 nan 0.000 0.497 447 H N 0.532 119.456 119.070 -0.244 0.000 2.387 447 H HA -0.019 4.481 4.556 -0.093 0.000 0.299 447 H C 2.195 177.333 175.328 -0.317 0.000 1.090 447 H CA 1.702 57.623 56.048 -0.213 0.000 1.332 447 H CB -0.021 29.682 29.762 -0.097 0.000 1.386 447 H HN 0.320 nan 8.280 nan 0.000 0.516 448 A N 0.821 123.485 122.820 -0.260 0.000 1.933 448 A HA -0.145 4.118 4.320 -0.095 0.000 0.218 448 A C 2.237 179.642 177.584 -0.299 0.000 1.175 448 A CA 1.606 53.496 52.037 -0.245 0.000 0.628 448 A CB -0.258 18.673 19.000 -0.115 0.000 0.814 448 A HN 0.521 nan 8.150 nan 0.000 0.444 449 E N -0.269 119.695 120.200 -0.392 0.000 2.072 449 E HA -0.163 4.130 4.350 -0.095 0.000 0.191 449 E C 2.050 178.341 176.600 -0.515 0.000 0.985 449 E CA 1.311 57.447 56.400 -0.440 0.000 0.801 449 E CB -0.424 28.840 29.700 -0.725 0.000 0.750 449 E HN 0.740 nan 8.360 nan 0.000 0.452 450 M N 0.404 119.575 119.600 -0.716 0.000 2.117 450 M HA -0.151 4.273 4.480 -0.095 0.000 0.262 450 M C 2.442 178.336 176.300 -0.677 0.000 1.065 450 M CA 1.295 56.083 55.300 -0.853 0.000 1.114 450 M CB -0.371 31.649 32.600 -0.968 0.000 1.361 450 M HN 0.043 nan 8.290 nan 0.000 0.408 451 L N -0.515 120.475 121.223 -0.388 0.000 2.042 451 L HA -0.250 4.033 4.340 -0.095 0.000 0.210 451 L C 2.603 179.514 176.870 0.069 0.000 1.076 451 L CA 1.395 56.237 54.840 0.003 0.000 0.749 451 L CB -0.565 41.382 42.059 -0.187 0.000 0.893 451 L HN 0.419 nan 8.230 nan 0.000 0.432 452 M N -0.794 118.763 119.600 -0.071 0.000 2.067 452 M HA -0.192 4.232 4.480 -0.095 0.000 0.260 452 M C 2.495 178.802 176.300 0.012 0.000 1.069 452 M CA 1.889 57.181 55.300 -0.012 0.000 1.117 452 M CB -0.289 32.283 32.600 -0.048 0.000 1.334 452 M HN 0.171 nan 8.290 nan 0.000 0.407 453 S N -0.615 115.034 115.700 -0.086 0.000 2.382 453 S HA -0.145 4.268 4.470 -0.095 0.000 0.228 453 S C 1.425 176.053 174.600 0.047 0.000 1.027 453 S CA 0.945 59.104 58.200 -0.068 0.000 0.991 453 S CB -0.384 62.715 63.200 -0.168 0.000 0.823 453 S HN 0.499 nan 8.310 nan 0.000 0.469 454 W N 2.236 123.542 121.300 0.009 0.000 2.381 454 W HA 0.117 4.719 4.660 -0.096 0.000 0.301 454 W C 2.355 178.935 176.519 0.102 0.000 1.205 454 W CA 0.298 57.612 57.345 -0.051 0.000 1.285 454 W CB -0.752 28.621 29.460 -0.144 0.000 1.133 454 W HN 0.207 nan 8.180 nan 0.000 0.521 455 R N 0.106 120.848 120.500 0.403 0.000 2.073 455 R HA -0.108 4.176 4.340 -0.095 0.000 0.234 455 R C 2.226 178.635 176.300 0.183 0.000 1.134 455 R CA 0.952 57.238 56.100 0.310 0.000 0.952 455 R CB -1.569 28.892 30.300 0.268 0.000 0.850 455 R HN 0.099 nan 8.270 nan 0.000 0.433 456 V N 1.888 121.888 119.914 0.143 0.000 2.287 456 V HA -0.251 3.812 4.120 -0.095 0.000 0.248 456 V C 0.748 176.892 176.094 0.083 0.000 1.053 456 V CA 1.958 64.312 62.300 0.090 0.000 1.027 456 V CB -0.422 31.439 31.823 0.063 0.000 0.646 456 V HN 0.407 nan 8.190 nan 0.000 0.447 457 N N 0.742 119.518 118.700 0.126 0.000 2.485 457 N HA 0.013 4.696 4.740 -0.095 0.000 0.199 457 N C -0.051 175.443 175.510 -0.028 0.000 1.236 457 N CA 0.659 53.767 53.050 0.097 0.000 0.852 457 N CB -0.201 38.414 38.487 0.215 0.000 1.018 457 N HN 0.596 nan 8.380 nan 0.000 0.457 458 D N -1.230 119.172 120.400 0.004 0.000 2.772 458 D HA -0.218 4.366 4.640 -0.095 0.000 0.233 458 D C -0.650 175.538 176.300 -0.187 0.000 1.143 458 D CA 0.816 54.778 54.000 -0.065 0.000 0.700 458 D CB -1.889 38.857 40.800 -0.090 0.000 1.076 458 D HN 0.496 nan 8.370 nan 0.000 0.430 459 H N 0.510 119.451 119.070 -0.216 0.000 2.505 459 H HA 0.413 4.912 4.556 -0.094 0.000 0.351 459 H C 0.751 175.878 175.328 -0.334 0.000 1.151 459 H CA -0.108 55.650 56.048 -0.483 0.000 1.339 459 H CB 1.250 30.204 29.762 -1.346 0.000 1.483 459 H HN -0.046 nan 8.280 nan 0.000 0.558 460 K N 2.798 123.151 120.400 -0.078 0.000 2.235 460 K HA 0.164 4.427 4.320 -0.095 0.000 0.266 460 K C -0.353 176.234 176.600 -0.021 0.000 0.980 460 K CA -0.319 55.979 56.287 0.017 0.000 0.849 460 K CB 0.678 33.211 32.500 0.055 0.000 1.098 460 K HN 0.439 nan 8.250 nan 0.000 0.445 461 F N 1.177 121.272 119.950 0.241 0.000 2.084 461 F HA 0.139 4.610 4.527 -0.094 0.000 0.283 461 F C 0.841 176.682 175.800 0.068 0.000 1.141 461 F CA 0.322 58.436 58.000 0.189 0.000 1.146 461 F CB 0.226 39.378 39.000 0.253 0.000 1.035 461 F HN 0.443 nan 8.300 nan 0.000 0.485 462 T N -1.411 113.299 114.554 0.261 0.000 3.157 462 T HA 0.091 4.385 4.350 -0.095 0.000 0.379 462 T C -2.339 172.422 174.700 0.101 0.000 1.810 462 T CA -0.852 61.320 62.100 0.120 0.000 1.071 462 T CB 0.772 69.681 68.868 0.069 0.000 1.760 462 T HN -0.316 nan 8.240 nan 0.000 0.500 463 P HA -0.019 nan 4.420 nan 0.000 0.215 463 P C 1.741 179.045 177.300 0.007 0.000 1.157 463 P CA 0.656 63.779 63.100 0.038 0.000 0.874 463 P CB 0.127 31.841 31.700 0.022 0.000 0.790 464 L N -1.030 120.180 121.223 -0.021 0.000 2.017 464 L HA -0.165 4.118 4.340 -0.095 0.000 0.208 464 L C 2.207 178.989 176.870 -0.147 0.000 1.073 464 L CA 1.723 56.519 54.840 -0.075 0.000 0.745 464 L CB -0.694 41.315 42.059 -0.084 0.000 0.894 464 L HN -0.033 nan 8.230 nan 0.000 0.432 465 L N -1.255 119.886 121.223 -0.137 0.000 2.141 465 L HA -0.252 4.031 4.340 -0.095 0.000 0.209 465 L C 2.706 179.503 176.870 -0.121 0.000 1.094 465 L CA 0.884 55.570 54.840 -0.256 0.000 0.763 465 L CB -0.725 41.320 42.059 -0.024 0.000 0.908 465 L HN 0.399 nan 8.230 nan 0.000 0.437 466 C N -0.056 119.253 119.300 0.017 0.000 2.425 466 C HA -0.113 4.290 4.460 -0.095 0.000 0.277 466 C C 2.689 177.687 174.990 0.014 0.000 1.280 466 C CA 0.558 59.608 59.018 0.054 0.000 1.744 466 C CB -0.635 27.166 27.740 0.102 0.000 1.989 466 C HN 0.506 nan 8.230 nan 0.000 0.491 467 E N 0.385 120.566 120.200 -0.031 0.000 2.028 467 E HA -0.181 4.113 4.350 -0.095 0.000 0.191 467 E C 2.037 178.601 176.600 -0.060 0.000 0.988 467 E CA 1.122 57.503 56.400 -0.032 0.000 0.799 467 E CB -0.286 29.387 29.700 -0.045 0.000 0.755 467 E HN 0.656 nan 8.360 nan 0.000 0.447 468 I N 0.130 120.581 120.570 -0.198 0.000 2.361 468 I HA -0.209 3.904 4.170 -0.095 0.000 0.251 468 I C 1.100 177.120 176.117 -0.161 0.000 1.133 468 I CA 0.942 62.075 61.300 -0.279 0.000 1.413 468 I CB 0.169 37.853 38.000 -0.528 0.000 1.073 468 I HN 0.201 nan 8.210 nan 0.000 0.424 469 W N 1.172 122.488 121.300 0.027 0.000 3.239 469 W HA 0.215 4.816 4.660 -0.098 0.000 0.368 469 W C 0.155 176.678 176.519 0.008 0.000 1.154 469 W CA -0.434 56.924 57.345 0.021 0.000 1.860 469 W CB -0.814 28.666 29.460 0.033 0.000 1.094 469 W HN 0.136 nan 8.180 nan 0.000 0.643 470 D N 0.619 121.120 120.400 0.169 0.000 2.708 470 D HA -0.169 4.415 4.640 -0.095 0.000 0.236 470 D C 0.239 176.601 176.300 0.104 0.000 1.146 470 D CA 0.991 55.065 54.000 0.124 0.000 0.662 470 D CB -1.332 39.548 40.800 0.134 0.000 1.059 470 D HN 0.185 nan 8.370 nan 0.000 0.428 471 V N 0.000 119.968 119.914 0.090 0.000 2.409 471 V HA 0.000 4.063 4.120 -0.095 0.000 0.244 471 V CA 0.000 62.347 62.300 0.079 0.000 1.235 471 V CB 0.000 31.827 31.823 0.006 0.000 1.184 471 V HN 0.000 nan 8.190 nan 0.000 0.556