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 3oof_1_A DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLCEIWDVQ 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 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.262 176.300 -0.063 0.000 1.140 247 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 247 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 248 E N 1.626 121.792 120.200 -0.055 0.000 2.374 248 E HA 0.519 4.869 4.350 -0.001 0.000 0.260 248 E C -1.036 175.527 176.600 -0.061 0.000 1.101 248 E CA -0.531 55.834 56.400 -0.059 0.000 0.907 248 E CB 0.721 30.394 29.700 -0.044 0.000 1.014 248 E HN 0.722 nan 8.360 nan 0.000 0.427 249 L N 2.352 123.535 121.223 -0.067 0.000 2.485 249 L HA 0.087 4.427 4.340 -0.001 0.000 0.275 249 L C 0.887 177.726 176.870 -0.051 0.000 1.207 249 L CA -0.129 54.672 54.840 -0.065 0.000 0.855 249 L CB 0.374 42.388 42.059 -0.074 0.000 1.114 249 L HN 0.656 nan 8.230 nan 0.000 0.485 250 T N -0.797 113.729 114.554 -0.048 0.000 2.899 250 T HA 0.269 4.618 4.350 -0.001 0.000 0.284 250 T C -1.636 173.039 174.700 -0.041 0.000 1.004 250 T CA -1.829 60.248 62.100 -0.038 0.000 1.043 250 T CB 1.320 70.168 68.868 -0.035 0.000 1.013 250 T HN 0.401 nan 8.240 nan 0.000 0.518 251 P HA -0.129 nan 4.420 nan 0.000 0.217 251 P C 0.798 178.078 177.300 -0.034 0.000 1.151 251 P CA 1.266 64.349 63.100 -0.027 0.000 0.849 251 P CB -0.014 31.679 31.700 -0.013 0.000 0.787 252 D N -0.837 119.543 120.400 -0.032 0.000 2.178 252 D HA -0.120 4.520 4.640 -0.001 0.000 0.202 252 D C 2.230 178.504 176.300 -0.043 0.000 0.974 252 D CA 0.972 54.952 54.000 -0.034 0.000 0.841 252 D CB -0.479 40.301 40.800 -0.032 0.000 0.953 252 D HN 0.326 nan 8.370 nan 0.000 0.478 253 Q N -0.301 119.470 119.800 -0.049 0.000 2.123 253 Q HA -0.131 4.209 4.340 -0.001 0.000 0.199 253 Q C 1.978 177.929 176.000 -0.082 0.000 0.966 253 Q CA 0.783 56.554 55.803 -0.053 0.000 0.845 253 Q CB 0.015 28.722 28.738 -0.052 0.000 0.907 253 Q HN 0.118 nan 8.270 nan 0.000 0.439 254 Q N 0.311 120.041 119.800 -0.116 0.000 2.084 254 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 254 Q C 1.842 177.670 176.000 -0.287 0.000 0.978 254 Q CA 2.024 57.685 55.803 -0.236 0.000 0.844 254 Q CB -0.256 28.375 28.738 -0.179 0.000 0.898 254 Q HN 0.293 nan 8.270 nan 0.000 0.426 255 T N 0.809 115.303 114.554 -0.100 0.000 2.746 255 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 255 T C 1.579 176.314 174.700 0.059 0.000 1.039 255 T CA 1.178 63.284 62.100 0.009 0.000 1.142 255 T CB -0.362 68.516 68.868 0.016 0.000 0.866 255 T HN 0.254 nan 8.240 nan 0.000 0.444 256 L N 1.220 122.449 121.223 0.011 0.000 1.976 256 L HA 0.066 4.405 4.340 -0.001 0.000 0.209 256 L C 2.219 179.166 176.870 0.129 0.000 1.071 256 L CA 1.515 56.382 54.840 0.045 0.000 0.746 256 L CB -1.131 40.926 42.059 -0.003 0.000 0.890 256 L HN 0.145 nan 8.230 nan 0.000 0.432 257 L N -0.371 120.882 121.223 0.050 0.000 1.997 257 L HA -0.293 4.047 4.340 -0.001 0.000 0.216 257 L C 2.628 179.608 176.870 0.184 0.000 1.074 257 L CA 2.053 56.935 54.840 0.071 0.000 0.763 257 L CB -1.116 40.924 42.059 -0.031 0.000 0.890 257 L HN 0.443 nan 8.230 nan 0.000 0.434 258 H N -1.593 117.559 119.070 0.136 0.000 2.352 258 H HA -0.192 4.364 4.556 -0.001 0.000 0.299 258 H C 2.017 177.439 175.328 0.158 0.000 1.097 258 H CA 1.843 57.971 56.048 0.132 0.000 1.311 258 H CB -0.799 29.030 29.762 0.112 0.000 1.377 258 H HN 0.498 nan 8.280 nan 0.000 0.504 259 F N 0.761 120.818 119.950 0.178 0.000 2.134 259 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 259 F C 2.409 178.274 175.800 0.107 0.000 1.097 259 F CA 0.964 59.029 58.000 0.108 0.000 1.264 259 F CB -0.469 38.568 39.000 0.061 0.000 1.001 259 F HN 0.007 nan 8.300 nan 0.000 0.479 260 I N -0.427 120.328 120.570 0.308 0.000 2.226 260 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 260 I C 2.283 178.570 176.117 0.284 0.000 1.100 260 I CA 0.912 62.359 61.300 0.244 0.000 1.374 260 I CB -0.326 37.823 38.000 0.249 0.000 1.057 260 I HN 0.180 nan 8.210 nan 0.000 0.413 261 M N -0.045 119.701 119.600 0.243 0.000 2.080 261 M HA -0.223 4.256 4.480 -0.001 0.000 0.260 261 M C 1.919 178.332 176.300 0.188 0.000 1.068 261 M CA 1.739 57.185 55.300 0.243 0.000 1.109 261 M CB -1.409 31.317 32.600 0.210 0.000 1.342 261 M HN 0.191 nan 8.290 nan 0.000 0.405 262 D N 0.358 120.802 120.400 0.072 0.000 2.127 262 D HA -0.136 4.504 4.640 -0.001 0.000 0.190 262 D C 2.078 178.372 176.300 -0.009 0.000 1.000 262 D CA 1.884 55.872 54.000 -0.019 0.000 0.839 262 D CB -0.383 40.337 40.800 -0.132 0.000 0.955 262 D HN 0.280 nan 8.370 nan 0.000 0.446 263 S N -0.100 115.576 115.700 -0.040 0.000 2.359 263 S HA -0.217 4.253 4.470 -0.001 0.000 0.224 263 S C 1.951 176.738 174.600 0.312 0.000 1.035 263 S CA 0.950 59.194 58.200 0.073 0.000 1.018 263 S CB -0.643 62.542 63.200 -0.025 0.000 0.876 263 S HN 0.307 nan 8.310 nan 0.000 0.448 264 Y N 3.050 123.532 120.300 0.304 0.000 2.165 264 Y HA -0.155 4.395 4.550 -0.001 0.000 0.286 264 Y C 1.991 177.888 175.900 -0.005 0.000 1.155 264 Y CA 1.457 59.609 58.100 0.087 0.000 1.164 264 Y CB -0.568 37.940 38.460 0.080 0.000 0.978 264 Y HN 0.169 nan 8.280 nan 0.000 0.513 265 N N 0.262 119.008 118.700 0.076 0.000 2.430 265 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 265 N C 1.303 176.762 175.510 -0.085 0.000 1.032 265 N CA 0.913 53.953 53.050 -0.016 0.000 0.893 265 N CB -0.285 38.219 38.487 0.028 0.000 0.957 265 N HN 0.139 nan 8.380 nan 0.000 0.442 266 K N 1.206 121.556 120.400 -0.083 0.000 2.574 266 K HA -0.031 4.288 4.320 -0.001 0.000 0.193 266 K C 0.340 176.858 176.600 -0.135 0.000 1.035 266 K CA 0.234 56.468 56.287 -0.089 0.000 0.982 266 K CB -0.249 32.217 32.500 -0.056 0.000 0.795 266 K HN 0.564 nan 8.250 nan 0.000 0.491 267 Q N -0.206 119.469 119.800 -0.209 0.000 2.256 267 Q HA 0.208 4.547 4.340 -0.001 0.000 0.232 267 Q C -0.284 175.619 176.000 -0.161 0.000 0.965 267 Q CA -0.930 54.738 55.803 -0.225 0.000 0.908 267 Q CB 0.855 29.381 28.738 -0.353 0.000 1.209 267 Q HN -0.071 nan 8.270 nan 0.000 0.489 268 R N 1.314 121.734 120.500 -0.132 0.000 2.538 268 R HA 0.006 4.346 4.340 -0.001 0.000 0.282 268 R C -0.077 176.165 176.300 -0.098 0.000 1.009 268 R CA -0.135 55.906 56.100 -0.098 0.000 1.063 268 R CB 0.425 30.676 30.300 -0.083 0.000 0.945 268 R HN 0.596 nan 8.270 nan 0.000 0.414 269 M N 6.680 126.234 119.600 -0.076 0.000 2.251 269 M HA 0.001 4.481 4.480 -0.001 0.000 0.343 269 M C -1.482 174.781 176.300 -0.062 0.000 1.245 269 M CA -1.664 53.596 55.300 -0.066 0.000 1.061 269 M CB 0.503 33.075 32.600 -0.047 0.000 1.723 269 M HN 0.510 nan 8.290 nan 0.000 0.449 270 P HA -0.140 nan 4.420 nan 0.000 0.218 270 P C 1.239 178.518 177.300 -0.036 0.000 1.149 270 P CA 1.046 64.110 63.100 -0.060 0.000 0.817 270 P CB 0.008 31.664 31.700 -0.073 0.000 0.785 271 Q N 0.396 120.179 119.800 -0.028 0.000 2.061 271 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 271 Q C 2.171 178.167 176.000 -0.007 0.000 0.984 271 Q CA 1.659 57.455 55.803 -0.012 0.000 0.846 271 Q CB -0.428 28.304 28.738 -0.009 0.000 0.902 271 Q HN 0.223 nan 8.270 nan 0.000 0.421 272 E N 0.028 120.219 120.200 -0.015 0.000 2.035 272 E HA -0.237 4.113 4.350 -0.001 0.000 0.204 272 E C 2.049 178.646 176.600 -0.005 0.000 1.025 272 E CA 1.698 58.091 56.400 -0.013 0.000 0.835 272 E CB -0.214 29.471 29.700 -0.026 0.000 0.764 272 E HN 0.470 nan 8.360 nan 0.000 0.457 273 I N 1.132 121.694 120.570 -0.013 0.000 2.118 273 I HA -0.270 3.899 4.170 -0.001 0.000 0.241 273 I C 2.837 178.967 176.117 0.021 0.000 1.070 273 I CA 2.064 63.361 61.300 -0.004 0.000 1.327 273 I CB -1.834 36.154 38.000 -0.021 0.000 1.034 273 I HN 0.278 nan 8.210 nan 0.000 0.405 274 T N -1.312 113.252 114.554 0.016 0.000 2.951 274 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 274 T C 1.586 176.303 174.700 0.029 0.000 1.073 274 T CA 1.088 63.205 62.100 0.028 0.000 1.134 274 T CB -0.422 68.455 68.868 0.015 0.000 0.884 274 T HN 0.185 nan 8.240 nan 0.000 0.479 275 N N 1.330 120.045 118.700 0.024 0.000 2.270 275 N HA 0.052 4.792 4.740 -0.001 0.000 0.181 275 N C 1.688 177.225 175.510 0.044 0.000 1.016 275 N CA 0.904 53.967 53.050 0.021 0.000 0.870 275 N CB -0.265 38.232 38.487 0.017 0.000 0.979 275 N HN 0.545 nan 8.380 nan 0.000 0.431 276 K N 0.755 121.196 120.400 0.068 0.000 2.025 276 K HA 0.028 4.347 4.320 -0.001 0.000 0.207 276 K C 1.831 178.562 176.600 0.219 0.000 1.049 276 K CA 0.866 57.230 56.287 0.129 0.000 0.933 276 K CB -0.076 32.473 32.500 0.082 0.000 0.714 276 K HN 0.062 nan 8.250 nan 0.000 0.438 277 I N 1.183 121.852 120.570 0.166 0.000 2.179 277 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 277 I C 2.253 178.444 176.117 0.124 0.000 1.088 277 I CA 1.132 62.551 61.300 0.200 0.000 1.357 277 I CB -0.213 37.883 38.000 0.160 0.000 1.051 277 I HN 0.168 nan 8.210 nan 0.000 0.409 278 L N 0.371 121.621 121.223 0.045 0.000 2.093 278 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 278 L C 2.585 179.413 176.870 -0.069 0.000 1.085 278 L CA 0.928 55.745 54.840 -0.038 0.000 0.755 278 L CB -0.498 41.492 42.059 -0.114 0.000 0.904 278 L HN 0.184 nan 8.230 nan 0.000 0.435 279 K N 1.462 121.838 120.400 -0.040 0.000 1.978 279 K HA -0.145 4.174 4.320 -0.001 0.000 0.214 279 K C 0.448 176.979 176.600 -0.115 0.000 1.049 279 K CA 1.477 57.728 56.287 -0.060 0.000 0.939 279 K CB -0.087 32.406 32.500 -0.012 0.000 0.721 279 K HN 0.506 nan 8.250 nan 0.000 0.441 280 E N -1.022 119.062 120.200 -0.194 0.000 2.312 280 E HA 0.629 4.979 4.350 -0.001 0.000 0.267 280 E C -1.395 174.869 176.600 -0.561 0.000 0.894 280 E CA -1.102 55.068 56.400 -0.384 0.000 0.773 280 E CB 1.828 31.234 29.700 -0.492 0.000 1.241 280 E HN 0.189 nan 8.360 nan 0.000 0.432 281 A N 2.185 124.743 122.820 -0.437 0.000 2.316 281 A HA 0.628 4.948 4.320 -0.001 0.000 0.284 281 A C -1.133 176.177 177.584 -0.457 0.000 1.115 281 A CA -0.384 51.480 52.037 -0.288 0.000 0.812 281 A CB 0.029 18.963 19.000 -0.109 0.000 1.064 281 A HN 0.492 nan 8.150 nan 0.000 0.489 282 F N 0.106 120.096 119.950 0.066 0.000 2.618 282 F HA 0.540 5.066 4.527 -0.001 0.000 0.332 282 F C 1.124 176.979 175.800 0.091 0.000 1.061 282 F CA -0.200 57.845 58.000 0.074 0.000 0.974 282 F CB 1.752 40.804 39.000 0.086 0.000 1.310 282 F HN 0.677 nan 8.300 nan 0.000 0.491 283 S N 0.434 116.315 115.700 0.301 0.000 2.634 283 S HA 0.497 4.966 4.470 -0.001 0.000 0.261 283 S C 1.006 175.765 174.600 0.265 0.000 1.271 283 S CA -0.209 58.119 58.200 0.213 0.000 0.985 283 S CB 1.083 64.378 63.200 0.158 0.000 0.968 283 S HN 0.839 nan 8.310 nan 0.000 0.568 284 A N 0.492 123.461 122.820 0.247 0.000 1.933 284 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 284 A C 2.050 179.893 177.584 0.430 0.000 1.175 284 A CA 1.760 54.026 52.037 0.382 0.000 0.628 284 A CB -1.188 17.978 19.000 0.277 0.000 0.814 284 A HN 0.890 nan 8.150 nan 0.000 0.444 285 E N -0.067 120.267 120.200 0.224 0.000 2.106 285 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 285 E C 1.991 178.665 176.600 0.124 0.000 0.984 285 E CA 1.451 57.923 56.400 0.120 0.000 0.806 285 E CB -0.155 29.570 29.700 0.042 0.000 0.750 285 E HN 0.753 nan 8.360 nan 0.000 0.458 286 E N 0.025 120.306 120.200 0.134 0.000 2.072 286 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 286 E C 1.731 178.319 176.600 -0.020 0.000 0.985 286 E CA 0.742 57.172 56.400 0.051 0.000 0.801 286 E CB -0.005 29.776 29.700 0.134 0.000 0.750 286 E HN 0.175 nan 8.360 nan 0.000 0.452 287 N N 0.290 119.072 118.700 0.137 0.000 2.270 287 N HA -0.123 4.617 4.740 -0.001 0.000 0.181 287 N C 1.531 177.054 175.510 0.022 0.000 1.016 287 N CA 0.629 53.778 53.050 0.165 0.000 0.870 287 N CB -0.235 38.516 38.487 0.441 0.000 0.979 287 N HN 0.096 nan 8.380 nan 0.000 0.431 288 F N 1.285 121.114 119.950 -0.202 0.000 2.134 288 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 288 F C 2.050 177.622 175.800 -0.381 0.000 1.097 288 F CA 0.784 58.408 58.000 -0.626 0.000 1.264 288 F CB -0.260 38.374 39.000 -0.610 0.000 1.001 288 F HN -0.080 nan 8.300 nan 0.000 0.479 289 L N 0.335 121.474 121.223 -0.140 0.000 2.012 289 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 289 L C 2.300 179.024 176.870 -0.243 0.000 1.073 289 L CA 1.804 56.540 54.840 -0.174 0.000 0.748 289 L CB -0.774 41.222 42.059 -0.105 0.000 0.891 289 L HN 0.165 nan 8.230 nan 0.000 0.431 290 I N -1.418 119.008 120.570 -0.240 0.000 2.208 290 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 290 I C 2.373 178.357 176.117 -0.223 0.000 1.097 290 I CA 1.090 62.253 61.300 -0.227 0.000 1.363 290 I CB -0.427 37.429 38.000 -0.239 0.000 1.051 290 I HN 0.282 nan 8.210 nan 0.000 0.413 291 L N 0.908 121.957 121.223 -0.291 0.000 1.989 291 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 291 L C 2.769 179.451 176.870 -0.313 0.000 1.071 291 L CA 2.743 57.397 54.840 -0.310 0.000 0.749 291 L CB -1.170 40.572 42.059 -0.528 0.000 0.890 291 L HN 0.473 nan 8.230 nan 0.000 0.431 292 T N -3.234 111.053 114.554 -0.445 0.000 2.720 292 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 292 T C 1.732 176.264 174.700 -0.280 0.000 1.037 292 T CA 1.681 63.560 62.100 -0.368 0.000 1.144 292 T CB -0.646 68.000 68.868 -0.369 0.000 0.864 292 T HN 0.540 nan 8.240 nan 0.000 0.444 293 E N 0.346 120.409 120.200 -0.230 0.000 2.031 293 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 293 E C 2.465 178.968 176.600 -0.161 0.000 0.994 293 E CA 1.413 57.706 56.400 -0.177 0.000 0.800 293 E CB -0.193 29.416 29.700 -0.153 0.000 0.752 293 E HN 0.321 nan 8.360 nan 0.000 0.447 294 M N 0.146 119.656 119.600 -0.151 0.000 2.106 294 M HA -0.172 4.308 4.480 -0.001 0.000 0.259 294 M C 2.378 178.619 176.300 -0.098 0.000 1.068 294 M CA 1.583 56.816 55.300 -0.112 0.000 1.100 294 M CB -1.103 31.435 32.600 -0.103 0.000 1.351 294 M HN 0.167 nan 8.290 nan 0.000 0.404 295 A N -1.157 121.573 122.820 -0.150 0.000 2.014 295 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 295 A C 2.344 179.778 177.584 -0.250 0.000 1.163 295 A CA 1.833 53.766 52.037 -0.172 0.000 0.652 295 A CB -0.863 17.961 19.000 -0.293 0.000 0.808 295 A HN 0.454 nan 8.150 nan 0.000 0.449 296 T N 0.157 114.548 114.554 -0.272 0.000 2.701 296 T HA -0.135 4.215 4.350 -0.001 0.000 0.263 296 T C 2.044 176.644 174.700 -0.167 0.000 1.040 296 T CA 1.368 63.322 62.100 -0.244 0.000 1.147 296 T CB -0.371 68.366 68.868 -0.218 0.000 0.865 296 T HN 0.683 nan 8.240 nan 0.000 0.426 297 N N 0.214 118.835 118.700 -0.131 0.000 2.244 297 N HA -0.188 4.551 4.740 -0.001 0.000 0.183 297 N C 1.887 177.326 175.510 -0.118 0.000 1.016 297 N CA 1.477 54.459 53.050 -0.113 0.000 0.866 297 N CB -0.199 38.230 38.487 -0.097 0.000 0.980 297 N HN 0.539 nan 8.380 nan 0.000 0.430 298 H N 0.631 119.613 119.070 -0.147 0.000 2.319 298 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 298 H C 2.028 177.286 175.328 -0.117 0.000 1.092 298 H CA 2.317 58.286 56.048 -0.133 0.000 1.302 298 H CB -0.201 29.487 29.762 -0.123 0.000 1.373 298 H HN 0.016 nan 8.280 nan 0.000 0.497 299 V N 0.776 120.561 119.914 -0.215 0.000 2.343 299 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 299 V C 2.374 178.347 176.094 -0.202 0.000 1.051 299 V CA 2.149 64.329 62.300 -0.200 0.000 1.036 299 V CB -0.744 30.995 31.823 -0.141 0.000 0.654 299 V HN 0.501 nan 8.190 nan 0.000 0.451 300 Q N -0.192 119.503 119.800 -0.175 0.000 2.050 300 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 300 Q C 2.414 178.330 176.000 -0.140 0.000 0.980 300 Q CA 1.935 57.658 55.803 -0.134 0.000 0.840 300 Q CB -0.407 28.261 28.738 -0.115 0.000 0.898 300 Q HN 0.536 nan 8.270 nan 0.000 0.424 301 V N 0.898 120.700 119.914 -0.187 0.000 2.343 301 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 301 V C 2.157 178.150 176.094 -0.168 0.000 1.051 301 V CA 1.443 63.634 62.300 -0.180 0.000 1.036 301 V CB -0.484 31.201 31.823 -0.230 0.000 0.654 301 V HN 0.315 nan 8.190 nan 0.000 0.451 302 L N -0.070 120.984 121.223 -0.281 0.000 2.046 302 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 302 L C 2.350 179.185 176.870 -0.057 0.000 1.077 302 L CA 1.843 56.567 54.840 -0.193 0.000 0.747 302 L CB -0.469 41.413 42.059 -0.296 0.000 0.896 302 L HN 0.136 nan 8.230 nan 0.000 0.432 303 V N -0.351 119.511 119.914 -0.086 0.000 2.343 303 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 303 V C 2.651 178.714 176.094 -0.051 0.000 1.051 303 V CA 1.722 63.982 62.300 -0.066 0.000 1.036 303 V CB -0.691 31.102 31.823 -0.050 0.000 0.654 303 V HN 0.447 nan 8.190 nan 0.000 0.451 304 E N -0.455 119.727 120.200 -0.030 0.000 2.077 304 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 304 E C 1.968 178.580 176.600 0.019 0.000 0.989 304 E CA 1.350 57.744 56.400 -0.010 0.000 0.800 304 E CB -0.466 29.224 29.700 -0.016 0.000 0.746 304 E HN 0.624 nan 8.360 nan 0.000 0.452 305 F N 1.989 121.879 119.950 -0.100 0.000 2.102 305 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 305 F C 2.322 178.072 175.800 -0.082 0.000 1.105 305 F CA 1.908 59.870 58.000 -0.063 0.000 1.239 305 F CB -0.532 38.447 39.000 -0.034 0.000 0.991 305 F HN -0.054 nan 8.300 nan 0.000 0.474 306 T N 0.528 115.039 114.554 -0.072 0.000 2.635 306 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 306 T C 1.922 176.300 174.700 -0.537 0.000 1.040 306 T CA 2.062 63.919 62.100 -0.406 0.000 1.156 306 T CB -0.369 68.204 68.868 -0.493 0.000 0.863 306 T HN 0.219 nan 8.240 nan 0.000 0.430 307 K N 0.739 120.979 120.400 -0.267 0.000 2.152 307 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 307 K C 2.184 178.812 176.600 0.048 0.000 1.048 307 K CA 1.049 57.335 56.287 -0.003 0.000 0.933 307 K CB -0.026 32.503 32.500 0.048 0.000 0.721 307 K HN 0.271 nan 8.250 nan 0.000 0.447 308 K N 0.497 120.877 120.400 -0.034 0.000 2.459 308 K HA 0.065 4.384 4.320 -0.001 0.000 0.193 308 K C 0.071 176.741 176.600 0.117 0.000 1.030 308 K CA 0.095 56.423 56.287 0.070 0.000 1.026 308 K CB 0.086 32.569 32.500 -0.027 0.000 0.809 308 K HN 0.091 nan 8.250 nan 0.000 0.504 309 L N 2.793 123.988 121.223 -0.047 0.000 2.410 309 L HA 0.123 4.462 4.340 -0.001 0.000 0.273 309 L C -2.208 174.707 176.870 0.075 0.000 1.152 309 L CA -2.114 52.711 54.840 -0.025 0.000 0.855 309 L CB 0.086 42.092 42.059 -0.089 0.000 1.129 309 L HN -0.220 nan 8.230 nan 0.000 0.463 310 P HA 0.010 nan 4.420 nan 0.000 0.260 310 P C 0.809 178.133 177.300 0.041 0.000 1.185 310 P CA 0.818 63.908 63.100 -0.017 0.000 0.763 310 P CB 0.725 32.379 31.700 -0.077 0.000 0.776 311 G N 3.055 111.878 108.800 0.038 0.000 2.267 311 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.257 311 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.257 311 G C 0.948 175.879 174.900 0.052 0.000 0.998 311 G CA 0.261 45.380 45.100 0.032 0.000 0.620 311 G HN 0.487 nan 8.290 nan 0.000 0.529 312 F N 1.707 121.661 119.950 0.006 0.000 2.111 312 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 312 F C 2.762 178.582 175.800 0.034 0.000 1.088 312 F CA 2.877 60.891 58.000 0.024 0.000 1.243 312 F CB -0.018 38.996 39.000 0.024 0.000 0.996 312 F HN 0.353 nan 8.300 nan 0.000 0.483 313 Q N -0.803 119.023 119.800 0.044 0.000 2.369 313 Q HA -0.123 4.216 4.340 -0.001 0.000 0.206 313 Q C 2.179 178.136 176.000 -0.072 0.000 0.963 313 Q CA 1.680 57.483 55.803 -0.001 0.000 0.894 313 Q CB -0.630 28.161 28.738 0.088 0.000 0.965 313 Q HN 0.609 nan 8.270 nan 0.000 0.475 314 T N -1.833 112.672 114.554 -0.082 0.000 3.035 314 T HA 0.059 4.409 4.350 -0.001 0.000 0.268 314 T C 1.109 175.732 174.700 -0.128 0.000 1.109 314 T CA 0.017 62.065 62.100 -0.086 0.000 1.119 314 T CB -0.177 68.656 68.868 -0.057 0.000 0.900 314 T HN 0.012 nan 8.240 nan 0.000 0.503 315 L N 2.236 123.339 121.223 -0.199 0.000 2.452 315 L HA 0.292 4.632 4.340 -0.001 0.000 0.267 315 L C 0.582 177.348 176.870 -0.174 0.000 1.188 315 L CA -0.689 54.027 54.840 -0.208 0.000 0.821 315 L CB 0.058 41.924 42.059 -0.321 0.000 1.102 315 L HN 0.174 nan 8.230 nan 0.000 0.470 316 D N 0.494 120.822 120.400 -0.120 0.000 2.583 316 D HA -0.100 4.539 4.640 -0.001 0.000 0.232 316 D C 1.304 177.593 176.300 -0.019 0.000 1.128 316 D CA 0.640 54.589 54.000 -0.085 0.000 0.859 316 D CB 0.508 41.281 40.800 -0.045 0.000 1.169 316 D HN 0.448 nan 8.370 nan 0.000 0.481 317 H N 2.415 121.446 119.070 -0.066 0.000 2.321 317 H HA -0.163 4.392 4.556 -0.001 0.000 0.295 317 H C 1.417 176.731 175.328 -0.024 0.000 1.102 317 H CA 1.505 57.525 56.048 -0.047 0.000 1.266 317 H CB 0.441 30.189 29.762 -0.024 0.000 1.363 317 H HN 0.619 nan 8.280 nan 0.000 0.492 318 E N 0.052 120.326 120.200 0.123 0.000 2.204 318 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 318 E C 1.534 178.177 176.600 0.072 0.000 0.989 318 E CA 0.828 57.273 56.400 0.075 0.000 0.824 318 E CB 0.104 29.835 29.700 0.052 0.000 0.756 318 E HN 0.508 nan 8.360 nan 0.000 0.477 319 D N 0.821 121.250 120.400 0.049 0.000 2.123 319 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 319 D C 1.915 178.249 176.300 0.057 0.000 0.976 319 D CA 0.855 54.883 54.000 0.046 0.000 0.831 319 D CB -0.159 40.643 40.800 0.004 0.000 0.974 319 D HN 0.167 nan 8.370 nan 0.000 0.469 320 Q N -0.063 119.733 119.800 -0.007 0.000 2.112 320 Q HA -0.141 4.199 4.340 -0.001 0.000 0.206 320 Q C 2.104 178.251 176.000 0.244 0.000 0.987 320 Q CA 0.777 56.605 55.803 0.042 0.000 0.858 320 Q CB 0.063 28.735 28.738 -0.110 0.000 0.905 320 Q HN 0.288 nan 8.270 nan 0.000 0.420 321 I N 0.461 121.122 120.570 0.152 0.000 2.202 321 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 321 I C 2.333 178.543 176.117 0.155 0.000 1.091 321 I CA 1.323 62.705 61.300 0.137 0.000 1.368 321 I CB -1.435 36.616 38.000 0.085 0.000 1.058 321 I HN 0.139 nan 8.210 nan 0.000 0.410 322 A N 0.608 123.523 122.820 0.159 0.000 2.019 322 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 322 A C 2.398 180.084 177.584 0.169 0.000 1.164 322 A CA 1.147 53.294 52.037 0.183 0.000 0.644 322 A CB -0.648 18.475 19.000 0.204 0.000 0.805 322 A HN 0.391 nan 8.150 nan 0.000 0.449 323 L N -0.904 120.435 121.223 0.194 0.000 2.072 323 L HA -0.131 4.209 4.340 -0.001 0.000 0.205 323 L C 2.569 179.553 176.870 0.189 0.000 1.079 323 L CA 0.999 55.969 54.840 0.217 0.000 0.752 323 L CB -0.513 41.751 42.059 0.341 0.000 0.906 323 L HN 0.394 nan 8.230 nan 0.000 0.436 324 L N -0.382 120.957 121.223 0.194 0.000 2.027 324 L HA -0.220 4.119 4.340 -0.001 0.000 0.206 324 L C 2.665 179.606 176.870 0.118 0.000 1.074 324 L CA 1.406 56.325 54.840 0.132 0.000 0.745 324 L CB -0.470 41.662 42.059 0.121 0.000 0.898 324 L HN 0.200 nan 8.230 nan 0.000 0.433 325 K N 0.040 120.516 120.400 0.127 0.000 2.032 325 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 325 K C 2.038 178.713 176.600 0.124 0.000 1.048 325 K CA 1.430 57.793 56.287 0.126 0.000 0.927 325 K CB -0.501 32.084 32.500 0.143 0.000 0.712 325 K HN 0.395 nan 8.250 nan 0.000 0.441 326 G N 0.302 109.175 108.800 0.121 0.000 2.471 326 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 326 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 326 G C 1.409 176.368 174.900 0.098 0.000 1.125 326 G CA 1.205 46.366 45.100 0.101 0.000 0.775 326 G HN 0.430 nan 8.290 nan 0.000 0.548 327 S N -0.772 114.994 115.700 0.110 0.000 2.520 327 S HA 0.517 4.986 4.470 -0.001 0.000 0.219 327 S C 2.373 177.050 174.600 0.127 0.000 1.028 327 S CA 0.985 59.254 58.200 0.114 0.000 0.921 327 S CB 0.211 63.485 63.200 0.122 0.000 0.844 327 S HN 0.410 nan 8.310 nan 0.000 0.495 328 A N 2.490 125.388 122.820 0.131 0.000 1.859 328 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 328 A C 2.293 179.985 177.584 0.181 0.000 1.198 328 A CA 2.245 54.387 52.037 0.174 0.000 0.629 328 A CB -1.425 17.674 19.000 0.165 0.000 0.830 328 A HN 0.449 nan 8.150 nan 0.000 0.446 329 V N 0.176 120.146 119.914 0.093 0.000 2.287 329 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 329 V C 2.436 178.585 176.094 0.091 0.000 1.053 329 V CA 2.398 64.680 62.300 -0.029 0.000 1.027 329 V CB -0.990 30.652 31.823 -0.302 0.000 0.646 329 V HN 0.658 nan 8.190 nan 0.000 0.447 330 E N 0.290 120.561 120.200 0.118 0.000 2.110 330 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 330 E C 2.318 179.011 176.600 0.155 0.000 0.988 330 E CA 1.272 57.760 56.400 0.147 0.000 0.804 330 E CB -0.326 29.433 29.700 0.098 0.000 0.745 330 E HN 0.617 nan 8.360 nan 0.000 0.458 331 A N 1.520 124.426 122.820 0.144 0.000 1.898 331 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 331 A C 2.134 179.731 177.584 0.023 0.000 1.181 331 A CA 1.058 53.199 52.037 0.173 0.000 0.620 331 A CB -0.374 18.791 19.000 0.275 0.000 0.819 331 A HN 0.174 nan 8.150 nan 0.000 0.442 332 M N -1.507 117.945 119.600 -0.248 0.000 2.117 332 M HA -0.095 4.384 4.480 -0.001 0.000 0.262 332 M C 1.794 177.837 176.300 -0.429 0.000 1.065 332 M CA 1.720 56.569 55.300 -0.750 0.000 1.114 332 M CB -0.542 31.664 32.600 -0.658 0.000 1.361 332 M HN 0.410 nan 8.290 nan 0.000 0.408 333 F N 0.175 120.038 119.950 -0.146 0.000 2.186 333 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 333 F C 2.182 178.051 175.800 0.114 0.000 1.090 333 F CA 0.980 58.932 58.000 -0.080 0.000 1.307 333 F CB -0.914 37.927 39.000 -0.264 0.000 1.019 333 F HN 0.133 nan 8.300 nan 0.000 0.489 334 L N 0.237 121.652 121.223 0.320 0.000 2.093 334 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 334 L C 2.471 179.464 176.870 0.205 0.000 1.085 334 L CA 1.577 56.639 54.840 0.369 0.000 0.755 334 L CB -0.610 41.650 42.059 0.334 0.000 0.904 334 L HN -0.057 nan 8.230 nan 0.000 0.435 335 R N -0.639 119.905 120.500 0.074 0.000 2.075 335 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 335 R C 2.265 178.497 176.300 -0.115 0.000 1.126 335 R CA 1.865 57.950 56.100 -0.025 0.000 0.963 335 R CB -0.851 29.419 30.300 -0.050 0.000 0.858 335 R HN 0.414 nan 8.270 nan 0.000 0.435 336 S N 0.290 115.905 115.700 -0.141 0.000 2.383 336 S HA -0.153 4.317 4.470 -0.001 0.000 0.229 336 S C 1.932 176.282 174.600 -0.418 0.000 1.030 336 S CA 1.263 59.336 58.200 -0.212 0.000 1.002 336 S CB -0.460 62.658 63.200 -0.136 0.000 0.829 336 S HN 0.569 nan 8.310 nan 0.000 0.467 337 A N 1.209 123.800 122.820 -0.381 0.000 1.930 337 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 337 A C 2.034 179.527 177.584 -0.153 0.000 1.175 337 A CA 1.642 53.428 52.037 -0.417 0.000 0.627 337 A CB -0.537 18.454 19.000 -0.015 0.000 0.815 337 A HN 0.625 nan 8.150 nan 0.000 0.443 338 E N 0.038 120.119 120.200 -0.198 0.000 2.031 338 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 338 E C 1.860 178.291 176.600 -0.280 0.000 0.994 338 E CA 1.413 57.502 56.400 -0.519 0.000 0.800 338 E CB -0.290 28.903 29.700 -0.845 0.000 0.752 338 E HN 0.611 nan 8.360 nan 0.000 0.447 339 I N 0.456 120.910 120.570 -0.194 0.000 2.118 339 I HA -0.284 3.886 4.170 -0.001 0.000 0.241 339 I C 2.385 178.474 176.117 -0.046 0.000 1.070 339 I CA 1.436 62.670 61.300 -0.111 0.000 1.327 339 I CB -0.421 37.525 38.000 -0.090 0.000 1.034 339 I HN 0.214 nan 8.210 nan 0.000 0.405 340 F N 1.877 121.712 119.950 -0.192 0.000 2.154 340 F HA -0.280 4.247 4.527 -0.001 0.000 0.301 340 F C 2.190 177.965 175.800 -0.042 0.000 1.087 340 F CA 1.776 59.706 58.000 -0.116 0.000 1.274 340 F CB -0.280 38.570 39.000 -0.251 0.000 1.009 340 F HN 0.135 nan 8.300 nan 0.000 0.485 341 N N 0.274 119.032 118.700 0.097 0.000 2.398 341 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 341 N C -0.169 175.343 175.510 0.003 0.000 1.122 341 N CA 0.243 53.340 53.050 0.079 0.000 0.866 341 N CB 0.011 38.612 38.487 0.189 0.000 0.970 341 N HN 0.139 nan 8.380 nan 0.000 0.462 342 K N 1.991 122.364 120.400 -0.045 0.000 2.412 342 K HA 0.079 4.399 4.320 -0.001 0.000 0.281 342 K C 0.510 177.080 176.600 -0.051 0.000 1.027 342 K CA 0.107 56.367 56.287 -0.044 0.000 0.989 342 K CB 0.843 33.309 32.500 -0.057 0.000 0.935 342 K HN -0.010 nan 8.250 nan 0.000 0.475 343 K N 3.836 124.215 120.400 -0.035 0.000 2.412 343 K HA 0.117 4.437 4.320 -0.001 0.000 0.284 343 K C 0.357 176.923 176.600 -0.056 0.000 1.046 343 K CA 0.052 56.312 56.287 -0.044 0.000 0.999 343 K CB 0.279 32.760 32.500 -0.032 0.000 0.941 343 K HN 0.383 nan 8.250 nan 0.000 0.474 344 L N 4.129 125.307 121.223 -0.074 0.000 2.322 344 L HA 0.411 4.750 4.340 -0.001 0.000 0.269 344 L C -1.987 174.772 176.870 -0.185 0.000 1.012 344 L CA -2.408 52.380 54.840 -0.087 0.000 0.815 344 L CB 1.396 43.439 42.059 -0.027 0.000 1.295 344 L HN 0.372 nan 8.230 nan 0.000 0.438 345 P HA 0.038 nan 4.420 nan 0.000 0.268 345 P C -0.606 176.420 177.300 -0.457 0.000 1.205 345 P CA -0.385 62.449 63.100 -0.443 0.000 0.771 345 P CB 0.413 31.738 31.700 -0.625 0.000 0.858 346 S N 1.494 117.052 115.700 -0.235 0.000 2.817 346 S HA 0.085 4.555 4.470 -0.001 0.000 0.333 346 S C 1.466 176.027 174.600 -0.065 0.000 1.227 346 S CA 0.323 58.449 58.200 -0.123 0.000 1.027 346 S CB -0.916 62.238 63.200 -0.076 0.000 0.732 346 S HN 1.099 nan 8.310 nan 0.000 0.499 347 G N 2.744 111.541 108.800 -0.005 0.000 2.363 347 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.238 347 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.238 347 G C 0.759 175.733 174.900 0.124 0.000 1.062 347 G CA 0.590 45.725 45.100 0.058 0.000 0.629 347 G HN 0.907 nan 8.290 nan 0.000 0.514 348 H N 1.527 120.570 119.070 -0.045 0.000 2.387 348 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 348 H C 3.060 178.342 175.328 -0.077 0.000 1.099 348 H CA 1.781 57.800 56.048 -0.049 0.000 1.315 348 H CB -0.005 29.729 29.762 -0.047 0.000 1.380 348 H HN 0.677 nan 8.280 nan 0.000 0.513 349 S N 1.094 116.809 115.700 0.024 0.000 2.359 349 S HA -0.214 4.256 4.470 -0.001 0.000 0.223 349 S C 1.673 176.209 174.600 -0.107 0.000 1.039 349 S CA 1.702 59.834 58.200 -0.114 0.000 1.042 349 S CB -0.391 62.737 63.200 -0.121 0.000 0.915 349 S HN 0.439 nan 8.310 nan 0.000 0.439 350 D N 1.338 121.711 120.400 -0.045 0.000 2.144 350 D HA -0.040 4.600 4.640 -0.001 0.000 0.199 350 D C 1.978 178.268 176.300 -0.017 0.000 0.984 350 D CA 1.148 55.129 54.000 -0.031 0.000 0.834 350 D CB -0.284 40.508 40.800 -0.014 0.000 0.955 350 D HN 0.339 nan 8.370 nan 0.000 0.465 351 L N 0.975 122.197 121.223 -0.002 0.000 2.109 351 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 351 L C 2.176 179.057 176.870 0.018 0.000 1.086 351 L CA 1.009 55.848 54.840 -0.001 0.000 0.760 351 L CB -0.505 41.541 42.059 -0.022 0.000 0.910 351 L HN -0.052 nan 8.230 nan 0.000 0.437 352 L N -0.248 120.984 121.223 0.016 0.000 2.017 352 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 352 L C 2.464 179.433 176.870 0.165 0.000 1.073 352 L CA 2.193 57.072 54.840 0.066 0.000 0.745 352 L CB -0.745 41.321 42.059 0.012 0.000 0.894 352 L HN 0.521 nan 8.230 nan 0.000 0.432 353 E N -0.396 119.878 120.200 0.124 0.000 2.038 353 E HA -0.274 4.076 4.350 -0.001 0.000 0.195 353 E C 2.091 178.737 176.600 0.077 0.000 1.000 353 E CA 1.348 57.833 56.400 0.143 0.000 0.803 353 E CB -0.280 29.377 29.700 -0.071 0.000 0.750 353 E HN 0.628 nan 8.360 nan 0.000 0.448 354 A N 1.509 124.347 122.820 0.029 0.000 1.908 354 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 354 A C 2.202 179.846 177.584 0.100 0.000 1.181 354 A CA 1.377 53.437 52.037 0.039 0.000 0.627 354 A CB -0.514 18.496 19.000 0.016 0.000 0.818 354 A HN 0.156 nan 8.150 nan 0.000 0.445 355 R N -0.382 120.190 120.500 0.119 0.000 2.097 355 R HA -0.132 4.207 4.340 -0.001 0.000 0.236 355 R C 2.086 178.515 176.300 0.214 0.000 1.135 355 R CA 1.817 58.007 56.100 0.149 0.000 0.934 355 R CB -1.001 29.386 30.300 0.145 0.000 0.846 355 R HN 0.652 nan 8.270 nan 0.000 0.431 356 I N 0.249 120.998 120.570 0.298 0.000 2.208 356 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 356 I C 2.793 179.111 176.117 0.335 0.000 1.097 356 I CA 1.206 62.731 61.300 0.374 0.000 1.363 356 I CB -0.306 38.029 38.000 0.559 0.000 1.051 356 I HN 0.176 nan 8.210 nan 0.000 0.413 357 R N 0.893 121.614 120.500 0.368 0.000 2.120 357 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 357 R C 1.728 178.106 176.300 0.131 0.000 1.123 357 R CA 1.807 58.081 56.100 0.289 0.000 0.975 357 R CB -0.182 30.239 30.300 0.202 0.000 0.866 357 R HN 0.391 nan 8.270 nan 0.000 0.446 358 N N -0.671 118.099 118.700 0.117 0.000 2.373 358 N HA -0.062 4.678 4.740 -0.001 0.000 0.181 358 N C 1.389 176.941 175.510 0.070 0.000 1.082 358 N CA 0.555 53.650 53.050 0.074 0.000 0.885 358 N CB 0.382 38.920 38.487 0.084 0.000 0.977 358 N HN 0.200 nan 8.380 nan 0.000 0.462 359 S N -0.695 115.069 115.700 0.108 0.000 2.413 359 S HA -0.163 4.306 4.470 -0.001 0.000 0.237 359 S C 1.692 176.323 174.600 0.052 0.000 1.044 359 S CA 1.519 59.835 58.200 0.194 0.000 1.024 359 S CB -0.519 62.856 63.200 0.292 0.000 0.829 359 S HN 0.455 nan 8.310 nan 0.000 0.475 360 G N 0.554 109.119 108.800 -0.391 0.000 2.296 360 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.188 360 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.188 360 G C 0.068 174.230 174.900 -1.230 0.000 1.000 360 G CA -0.190 44.472 45.100 -0.730 0.000 0.672 360 G HN 0.718 nan 8.290 nan 0.000 0.483 361 I N 2.551 122.278 120.570 -1.405 0.000 2.752 361 I HA 0.445 4.615 4.170 -0.001 0.000 0.287 361 I C 1.144 177.121 176.117 -0.233 0.000 1.188 361 I CA 0.379 61.227 61.300 -0.753 0.000 1.427 361 I CB 1.036 38.747 38.000 -0.482 0.000 1.365 361 I HN 0.285 nan 8.210 nan 0.000 0.585 362 S N 4.225 119.942 115.700 0.030 0.000 2.572 362 S HA -0.050 4.419 4.470 -0.001 0.000 0.279 362 S C 0.938 175.529 174.600 -0.015 0.000 1.341 362 S CA 0.260 58.482 58.200 0.037 0.000 1.043 362 S CB 1.065 64.327 63.200 0.104 0.000 0.887 362 S HN 0.863 nan 8.310 nan 0.000 0.516 363 D N 2.212 122.571 120.400 -0.069 0.000 2.218 363 D HA -0.134 4.505 4.640 -0.001 0.000 0.204 363 D C 1.556 177.771 176.300 -0.142 0.000 0.976 363 D CA 1.768 55.727 54.000 -0.068 0.000 0.853 363 D CB -0.061 40.707 40.800 -0.054 0.000 0.939 363 D HN 0.793 nan 8.370 nan 0.000 0.481 364 E N -1.297 118.714 120.200 -0.315 0.000 2.219 364 E HA -0.210 4.140 4.350 -0.001 0.000 0.198 364 E C 1.076 177.383 176.600 -0.489 0.000 0.998 364 E CA 1.011 57.109 56.400 -0.503 0.000 0.818 364 E CB -0.104 29.082 29.700 -0.856 0.000 0.741 364 E HN 0.574 nan 8.360 nan 0.000 0.477 365 Y N -1.013 119.261 120.300 -0.043 0.000 2.507 365 Y HA 0.220 4.769 4.550 -0.001 0.000 0.263 365 Y C 1.748 177.611 175.900 -0.062 0.000 1.093 365 Y CA -0.305 57.773 58.100 -0.037 0.000 1.285 365 Y CB 0.064 38.517 38.460 -0.012 0.000 1.115 365 Y HN -0.029 nan 8.280 nan 0.000 0.533 366 I N 0.197 120.805 120.570 0.063 0.000 2.202 366 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 366 I C 2.473 178.642 176.117 0.088 0.000 1.091 366 I CA 2.028 63.356 61.300 0.047 0.000 1.368 366 I CB -0.520 37.572 38.000 0.154 0.000 1.058 366 I HN 0.304 nan 8.210 nan 0.000 0.410 367 T N -0.466 114.135 114.554 0.079 0.000 2.595 367 T HA -0.095 4.255 4.350 -0.001 0.000 0.264 367 T C -0.409 174.323 174.700 0.053 0.000 1.058 367 T CA 1.160 63.308 62.100 0.080 0.000 1.166 367 T CB -2.324 66.563 68.868 0.032 0.000 0.863 367 T HN 0.197 nan 8.240 nan 0.000 0.415 368 P HA -0.052 nan 4.420 nan 0.000 0.219 368 P C 1.826 179.228 177.300 0.170 0.000 1.146 368 P CA 1.102 64.215 63.100 0.021 0.000 0.808 368 P CB -0.212 31.438 31.700 -0.083 0.000 0.779 369 M N -1.817 117.798 119.600 0.026 0.000 2.099 369 M HA -0.097 4.382 4.480 -0.001 0.000 0.262 369 M C 1.840 177.636 176.300 -0.840 0.000 1.067 369 M CA 1.891 56.900 55.300 -0.484 0.000 1.124 369 M CB -0.294 31.872 32.600 -0.724 0.000 1.353 369 M HN -0.239 nan 8.290 nan 0.000 0.410 370 F N -0.839 118.888 119.950 -0.371 0.000 2.293 370 F HA -0.065 4.462 4.527 -0.001 0.000 0.297 370 F C 2.892 178.612 175.800 -0.134 0.000 1.089 370 F CA 1.247 59.054 58.000 -0.322 0.000 1.377 370 F CB -1.115 37.813 39.000 -0.120 0.000 1.051 370 F HN 0.186 nan 8.300 nan 0.000 0.511 371 S N -0.042 115.731 115.700 0.123 0.000 2.359 371 S HA -0.264 4.206 4.470 -0.001 0.000 0.224 371 S C 2.141 176.828 174.600 0.146 0.000 1.035 371 S CA 1.425 59.696 58.200 0.120 0.000 1.018 371 S CB -0.695 62.558 63.200 0.089 0.000 0.876 371 S HN 0.329 nan 8.310 nan 0.000 0.448 372 F N 1.442 121.409 119.950 0.029 0.000 2.075 372 F HA -0.073 4.454 4.527 -0.001 0.000 0.297 372 F C 1.935 177.839 175.800 0.173 0.000 1.113 372 F CA 1.603 59.669 58.000 0.109 0.000 1.218 372 F CB -0.930 38.230 39.000 0.265 0.000 0.984 372 F HN 0.251 nan 8.300 nan 0.000 0.472 373 Y N 1.167 121.361 120.300 -0.176 0.000 2.128 373 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 373 Y C 2.428 178.258 175.900 -0.116 0.000 1.154 373 Y CA 1.469 59.387 58.100 -0.303 0.000 1.149 373 Y CB -1.336 36.756 38.460 -0.613 0.000 0.976 373 Y HN 0.167 nan 8.280 nan 0.000 0.505 374 K N -0.646 119.852 120.400 0.163 0.000 2.217 374 K HA -0.048 4.272 4.320 -0.001 0.000 0.202 374 K C 2.233 178.897 176.600 0.107 0.000 1.051 374 K CA 1.099 57.507 56.287 0.202 0.000 0.952 374 K CB -0.105 32.525 32.500 0.217 0.000 0.736 374 K HN 0.109 nan 8.250 nan 0.000 0.453 375 S N 1.338 117.062 115.700 0.040 0.000 2.345 375 S HA -0.051 4.418 4.470 -0.001 0.000 0.219 375 S C 1.903 176.477 174.600 -0.043 0.000 1.031 375 S CA 0.653 58.857 58.200 0.007 0.000 0.984 375 S CB -0.072 63.138 63.200 0.016 0.000 0.874 375 S HN 0.133 nan 8.310 nan 0.000 0.451 376 I N 2.138 122.607 120.570 -0.168 0.000 2.194 376 I HA -0.175 3.994 4.170 -0.001 0.000 0.246 376 I C 2.615 178.731 176.117 -0.001 0.000 1.093 376 I CA 1.564 62.762 61.300 -0.169 0.000 1.355 376 I CB -1.914 35.874 38.000 -0.354 0.000 1.046 376 I HN 0.365 nan 8.210 nan 0.000 0.413 377 G N 0.036 108.879 108.800 0.072 0.000 2.440 377 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 377 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 377 G C 1.587 176.550 174.900 0.105 0.000 1.154 377 G CA 0.402 45.587 45.100 0.142 0.000 0.767 377 G HN 0.310 nan 8.290 nan 0.000 0.552 378 E N 0.331 120.580 120.200 0.081 0.000 2.118 378 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 378 E C 2.639 179.286 176.600 0.079 0.000 0.992 378 E CA 0.430 56.873 56.400 0.072 0.000 0.804 378 E CB -0.288 29.447 29.700 0.059 0.000 0.741 378 E HN 0.453 nan 8.360 nan 0.000 0.458 379 L N 0.524 121.789 121.223 0.070 0.000 2.353 379 L HA -0.133 4.206 4.340 -0.001 0.000 0.220 379 L C 0.637 177.619 176.870 0.186 0.000 1.133 379 L CA 0.693 55.608 54.840 0.126 0.000 0.798 379 L CB -0.301 41.758 42.059 0.001 0.000 0.922 379 L HN 0.041 nan 8.230 nan 0.000 0.445 380 K N 0.282 120.743 120.400 0.102 0.000 3.077 380 K HA -0.192 4.128 4.320 -0.001 0.000 0.264 380 K C -0.013 176.618 176.600 0.051 0.000 1.008 380 K CA 0.954 57.288 56.287 0.077 0.000 0.740 380 K CB -1.879 30.651 32.500 0.049 0.000 1.273 380 K HN 0.410 nan 8.250 nan 0.000 0.477 381 M N 0.653 120.254 119.600 0.002 0.000 2.245 381 M HA 0.001 4.480 4.480 -0.001 0.000 0.344 381 M C 1.539 177.842 176.300 0.005 0.000 1.170 381 M CA 0.467 55.697 55.300 -0.116 0.000 1.135 381 M CB 0.405 32.637 32.600 -0.612 0.000 1.574 381 M HN 0.297 nan 8.290 nan 0.000 0.452 382 T N -1.227 113.327 114.554 0.000 0.000 2.770 382 T HA 0.105 4.455 4.350 -0.001 0.000 0.281 382 T C 0.804 175.623 174.700 0.197 0.000 0.981 382 T CA -0.611 61.516 62.100 0.044 0.000 0.955 382 T CB 0.994 69.796 68.868 -0.111 0.000 1.060 382 T HN 0.762 nan 8.240 nan 0.000 0.531 383 Q N -0.128 119.788 119.800 0.193 0.000 2.124 383 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 383 Q C 2.222 178.306 176.000 0.140 0.000 0.977 383 Q CA 1.691 57.637 55.803 0.239 0.000 0.850 383 Q CB -0.150 28.695 28.738 0.179 0.000 0.901 383 Q HN 0.825 nan 8.270 nan 0.000 0.429 384 E N 0.292 120.557 120.200 0.108 0.000 2.085 384 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 384 E C 1.852 178.477 176.600 0.042 0.000 0.994 384 E CA 1.380 57.830 56.400 0.083 0.000 0.801 384 E CB -0.003 29.785 29.700 0.147 0.000 0.743 384 E HN 0.401 nan 8.360 nan 0.000 0.453 385 E N -0.171 120.059 120.200 0.050 0.000 2.072 385 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 385 E C 1.815 178.365 176.600 -0.083 0.000 0.985 385 E CA 0.962 57.358 56.400 -0.007 0.000 0.801 385 E CB -0.096 29.586 29.700 -0.030 0.000 0.750 385 E HN 0.333 nan 8.360 nan 0.000 0.452 386 Y N 0.489 120.752 120.300 -0.062 0.000 2.200 386 Y HA -0.173 4.377 4.550 -0.001 0.000 0.290 386 Y C 2.376 178.058 175.900 -0.363 0.000 1.137 386 Y CA 1.093 59.125 58.100 -0.114 0.000 1.163 386 Y CB -0.421 38.023 38.460 -0.026 0.000 0.988 386 Y HN 0.053 nan 8.280 nan 0.000 0.518 387 A N -0.089 122.413 122.820 -0.530 0.000 1.898 387 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 387 A C 2.195 179.670 177.584 -0.181 0.000 1.181 387 A CA 1.490 52.979 52.037 -0.913 0.000 0.620 387 A CB -1.037 17.488 19.000 -0.791 0.000 0.819 387 A HN 0.454 nan 8.150 nan 0.000 0.442 388 L N -1.225 119.976 121.223 -0.036 0.000 2.056 388 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 388 L C 2.481 179.408 176.870 0.095 0.000 1.078 388 L CA 0.774 55.662 54.840 0.079 0.000 0.749 388 L CB -0.427 41.682 42.059 0.083 0.000 0.901 388 L HN 0.387 nan 8.230 nan 0.000 0.433 389 L N -0.556 120.702 121.223 0.059 0.000 2.083 389 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 389 L C 2.474 179.412 176.870 0.113 0.000 1.083 389 L CA 1.944 56.830 54.840 0.076 0.000 0.752 389 L CB -0.678 41.406 42.059 0.041 0.000 0.899 389 L HN 0.189 nan 8.230 nan 0.000 0.433 390 T N -0.363 114.256 114.554 0.109 0.000 2.674 390 T HA -0.203 4.147 4.350 -0.001 0.000 0.265 390 T C 1.919 176.758 174.700 0.232 0.000 1.039 390 T CA 1.466 63.656 62.100 0.151 0.000 1.150 390 T CB -0.632 68.289 68.868 0.088 0.000 0.864 390 T HN 0.490 nan 8.240 nan 0.000 0.427 391 A N 1.063 124.077 122.820 0.322 0.000 1.908 391 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 391 A C 2.318 180.024 177.584 0.204 0.000 1.181 391 A CA 1.378 53.621 52.037 0.343 0.000 0.627 391 A CB -0.919 18.267 19.000 0.311 0.000 0.818 391 A HN 0.526 nan 8.150 nan 0.000 0.445 392 I N -0.593 120.076 120.570 0.165 0.000 2.264 392 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 392 I C 2.338 178.530 176.117 0.123 0.000 1.111 392 I CA 1.149 62.529 61.300 0.133 0.000 1.382 392 I CB -0.219 37.852 38.000 0.119 0.000 1.060 392 I HN 0.174 nan 8.210 nan 0.000 0.418 393 V N 0.918 120.911 119.914 0.131 0.000 2.307 393 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 393 V C 2.256 178.427 176.094 0.129 0.000 1.045 393 V CA 1.834 64.207 62.300 0.121 0.000 1.024 393 V CB -0.331 31.570 31.823 0.130 0.000 0.651 393 V HN 0.320 nan 8.190 nan 0.000 0.449 394 I N -0.450 120.211 120.570 0.152 0.000 2.179 394 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 394 I C 1.327 177.539 176.117 0.157 0.000 1.088 394 I CA 1.511 62.899 61.300 0.146 0.000 1.357 394 I CB -0.134 37.951 38.000 0.141 0.000 1.051 394 I HN 0.205 nan 8.210 nan 0.000 0.409 395 L N 1.328 122.646 121.223 0.158 0.000 2.873 395 L HA 0.138 4.477 4.340 -0.001 0.000 0.236 395 L C 0.076 177.024 176.870 0.129 0.000 1.375 395 L CA -0.164 54.775 54.840 0.166 0.000 1.239 395 L CB -0.408 41.749 42.059 0.164 0.000 1.603 395 L HN 0.038 nan 8.230 nan 0.000 0.430 396 S N 1.537 117.308 115.700 0.117 0.000 2.430 396 S HA 0.232 4.701 4.470 -0.001 0.000 0.289 396 S C -1.286 173.362 174.600 0.080 0.000 1.143 396 S CA -1.040 57.213 58.200 0.089 0.000 1.067 396 S CB 1.234 64.480 63.200 0.076 0.000 0.964 396 S HN 0.208 nan 8.310 nan 0.000 0.485 397 P HA -0.089 nan 4.420 nan 0.000 0.222 397 P C 0.341 177.667 177.300 0.043 0.000 1.147 397 P CA 0.923 64.056 63.100 0.055 0.000 0.790 397 P CB 0.146 31.874 31.700 0.047 0.000 0.780 398 D N -0.662 119.760 120.400 0.037 0.000 2.363 398 D HA -0.009 4.630 4.640 -0.001 0.000 0.226 398 D C 0.715 177.023 176.300 0.012 0.000 1.020 398 D CA 0.413 54.426 54.000 0.022 0.000 0.892 398 D CB -0.067 40.745 40.800 0.019 0.000 0.900 398 D HN 0.059 nan 8.370 nan 0.000 0.531 399 R N 1.406 121.921 120.500 0.025 0.000 2.623 399 R HA 0.063 4.402 4.340 -0.001 0.000 0.271 399 R C 0.625 176.900 176.300 -0.041 0.000 1.043 399 R CA -0.020 56.085 56.100 0.009 0.000 1.083 399 R CB 0.121 30.451 30.300 0.050 0.000 0.974 399 R HN 0.251 nan 8.270 nan 0.000 0.436 400 Q N 1.751 121.464 119.800 -0.145 0.000 2.330 400 Q HA -0.072 4.267 4.340 -0.001 0.000 0.279 400 Q C -0.470 175.343 176.000 -0.312 0.000 1.024 400 Q CA 0.364 55.959 55.803 -0.346 0.000 0.900 400 Q CB 0.247 28.604 28.738 -0.635 0.000 1.221 400 Q HN 0.525 nan 8.270 nan 0.000 0.396 401 Y N -0.125 120.195 120.300 0.033 0.000 4.928 401 Y HA -0.226 4.324 4.550 -0.001 0.000 0.272 401 Y C -0.328 175.592 175.900 0.033 0.000 0.889 401 Y CA -0.315 57.804 58.100 0.032 0.000 1.783 401 Y CB -1.805 36.676 38.460 0.035 0.000 1.218 401 Y HN 0.517 nan 8.280 nan 0.000 0.500 402 I N 2.281 122.935 120.570 0.140 0.000 2.517 402 I HA 0.002 4.172 4.170 -0.001 0.000 0.285 402 I C 1.444 177.609 176.117 0.080 0.000 1.106 402 I CA 0.215 61.573 61.300 0.097 0.000 1.402 402 I CB 1.195 39.238 38.000 0.071 0.000 1.399 402 I HN 0.245 nan 8.210 nan 0.000 0.535 403 K N 2.890 123.330 120.400 0.067 0.000 2.365 403 K HA -0.039 4.281 4.320 -0.001 0.000 0.197 403 K C -0.050 176.568 176.600 0.030 0.000 1.042 403 K CA 0.677 56.992 56.287 0.047 0.000 0.987 403 K CB 0.256 32.779 32.500 0.037 0.000 0.779 403 K HN 0.476 nan 8.250 nan 0.000 0.484 404 D N 0.116 120.532 120.400 0.026 0.000 2.429 404 D HA 0.128 4.767 4.640 -0.001 0.000 0.255 404 D C 0.478 176.790 176.300 0.021 0.000 1.257 404 D CA -0.193 53.817 54.000 0.016 0.000 0.890 404 D CB 0.418 41.220 40.800 0.003 0.000 1.267 404 D HN -0.161 nan 8.370 nan 0.000 0.521 405 R N 1.118 121.634 120.500 0.026 0.000 2.091 405 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 405 R C 1.091 177.407 176.300 0.027 0.000 1.136 405 R CA 1.306 57.423 56.100 0.030 0.000 0.959 405 R CB 0.058 30.375 30.300 0.028 0.000 0.856 405 R HN 0.397 nan 8.270 nan 0.000 0.437 406 E N 0.838 121.050 120.200 0.020 0.000 2.070 406 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 406 E C 1.994 178.603 176.600 0.015 0.000 1.004 406 E CA 1.798 58.208 56.400 0.016 0.000 0.805 406 E CB -0.308 29.399 29.700 0.011 0.000 0.744 406 E HN 0.395 nan 8.360 nan 0.000 0.451 407 A N 0.402 123.227 122.820 0.010 0.000 1.930 407 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 407 A C 2.472 180.065 177.584 0.015 0.000 1.175 407 A CA 1.351 53.391 52.037 0.004 0.000 0.627 407 A CB -0.578 18.415 19.000 -0.011 0.000 0.815 407 A HN 0.154 nan 8.150 nan 0.000 0.443 408 V N -0.167 119.763 119.914 0.028 0.000 2.427 408 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 408 V C 2.422 178.550 176.094 0.057 0.000 1.051 408 V CA 2.122 64.454 62.300 0.052 0.000 1.048 408 V CB -0.697 31.167 31.823 0.067 0.000 0.666 408 V HN 0.711 nan 8.190 nan 0.000 0.456 409 E N 0.158 120.385 120.200 0.046 0.000 2.110 409 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 409 E C 2.286 178.911 176.600 0.042 0.000 0.988 409 E CA 1.251 57.678 56.400 0.045 0.000 0.804 409 E CB -0.021 29.701 29.700 0.036 0.000 0.745 409 E HN 0.517 nan 8.360 nan 0.000 0.458 410 K N 0.004 120.423 120.400 0.032 0.000 2.097 410 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 410 K C 2.120 178.739 176.600 0.031 0.000 1.049 410 K CA 0.840 57.142 56.287 0.024 0.000 0.933 410 K CB 0.070 32.578 32.500 0.013 0.000 0.717 410 K HN 0.180 nan 8.250 nan 0.000 0.442 411 L N 0.223 121.472 121.223 0.043 0.000 2.044 411 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 411 L C 2.689 179.600 176.870 0.068 0.000 1.075 411 L CA 1.246 56.121 54.840 0.058 0.000 0.747 411 L CB -0.545 41.562 42.059 0.080 0.000 0.903 411 L HN 0.319 nan 8.230 nan 0.000 0.435 412 Q N 0.175 120.022 119.800 0.078 0.000 2.167 412 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 412 Q C 2.119 178.166 176.000 0.077 0.000 0.970 412 Q CA 1.087 56.942 55.803 0.087 0.000 0.855 412 Q CB 0.102 28.894 28.738 0.091 0.000 0.911 412 Q HN 0.345 nan 8.270 nan 0.000 0.438 413 E N 0.598 120.835 120.200 0.061 0.000 2.035 413 E HA -0.199 4.151 4.350 -0.001 0.000 0.204 413 E C -0.866 175.758 176.600 0.040 0.000 1.025 413 E CA 2.061 58.490 56.400 0.050 0.000 0.835 413 E CB -0.966 28.755 29.700 0.035 0.000 0.764 413 E HN 0.385 nan 8.360 nan 0.000 0.457 414 P HA -0.105 nan 4.420 nan 0.000 0.220 414 P C 1.789 179.106 177.300 0.028 0.000 1.148 414 P CA 1.077 64.187 63.100 0.017 0.000 0.803 414 P CB -0.214 31.490 31.700 0.007 0.000 0.782 415 L N -1.485 119.770 121.223 0.054 0.000 2.179 415 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 415 L C 2.719 179.645 176.870 0.094 0.000 1.096 415 L CA 0.780 55.665 54.840 0.075 0.000 0.779 415 L CB -0.908 41.209 42.059 0.096 0.000 0.922 415 L HN -0.119 nan 8.230 nan 0.000 0.443 416 L N -0.348 120.941 121.223 0.109 0.000 2.046 416 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 416 L C 2.272 179.164 176.870 0.037 0.000 1.077 416 L CA 1.138 56.079 54.840 0.168 0.000 0.747 416 L CB -0.492 41.684 42.059 0.195 0.000 0.896 416 L HN 0.293 nan 8.230 nan 0.000 0.432 417 D N -0.516 119.873 120.400 -0.018 0.000 2.097 417 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 417 D C 2.297 178.534 176.300 -0.105 0.000 0.989 417 D CA 1.293 55.236 54.000 -0.094 0.000 0.827 417 D CB -0.149 40.615 40.800 -0.059 0.000 0.966 417 D HN 0.127 nan 8.370 nan 0.000 0.456 418 V N 1.378 121.266 119.914 -0.043 0.000 2.261 418 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 418 V C 2.575 178.652 176.094 -0.028 0.000 1.047 418 V CA 1.145 63.425 62.300 -0.034 0.000 1.015 418 V CB -0.586 31.236 31.823 -0.002 0.000 0.642 418 V HN 0.118 nan 8.190 nan 0.000 0.446 419 L N 0.304 121.544 121.223 0.029 0.000 2.043 419 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 419 L C 2.585 179.477 176.870 0.036 0.000 1.075 419 L CA 2.619 57.519 54.840 0.100 0.000 0.752 419 L CB -0.808 41.392 42.059 0.235 0.000 0.891 419 L HN 0.509 nan 8.230 nan 0.000 0.432 420 Q N -0.649 118.997 119.800 -0.258 0.000 2.084 420 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 420 Q C 2.168 178.005 176.000 -0.272 0.000 0.978 420 Q CA 1.973 57.392 55.803 -0.640 0.000 0.844 420 Q CB -0.126 27.909 28.738 -1.172 0.000 0.898 420 Q HN 0.495 nan 8.270 nan 0.000 0.426 421 K N 0.055 120.337 120.400 -0.196 0.000 2.057 421 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 421 K C 2.165 178.684 176.600 -0.134 0.000 1.050 421 K CA 1.276 57.477 56.287 -0.143 0.000 0.935 421 K CB -0.138 32.288 32.500 -0.123 0.000 0.715 421 K HN 0.310 nan 8.250 nan 0.000 0.439 422 L N 0.580 121.736 121.223 -0.112 0.000 2.046 422 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 422 L C 2.682 179.499 176.870 -0.088 0.000 1.077 422 L CA 0.988 55.733 54.840 -0.158 0.000 0.747 422 L CB -0.592 41.458 42.059 -0.016 0.000 0.896 422 L HN 0.279 nan 8.230 nan 0.000 0.432 423 C N -0.239 119.094 119.300 0.054 0.000 2.413 423 C HA -0.197 4.262 4.460 -0.001 0.000 0.276 423 C C 2.872 177.880 174.990 0.029 0.000 1.248 423 C CA 1.070 60.176 59.018 0.146 0.000 1.742 423 C CB -0.677 27.273 27.740 0.351 0.000 2.017 423 C HN 0.442 nan 8.230 nan 0.000 0.481 424 K N 0.700 121.089 120.400 -0.018 0.000 2.155 424 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 424 K C 1.629 178.189 176.600 -0.067 0.000 1.052 424 K CA 1.278 57.543 56.287 -0.037 0.000 0.948 424 K CB -0.228 32.240 32.500 -0.054 0.000 0.728 424 K HN 0.474 nan 8.250 nan 0.000 0.448 425 I N -0.257 120.235 120.570 -0.130 0.000 2.162 425 I HA -0.220 3.950 4.170 -0.001 0.000 0.238 425 I C 1.885 177.936 176.117 -0.110 0.000 1.076 425 I CA 1.469 62.662 61.300 -0.177 0.000 1.353 425 I CB -0.259 37.538 38.000 -0.340 0.000 1.063 425 I HN 0.287 nan 8.210 nan 0.000 0.408 426 H N -0.304 118.742 119.070 -0.040 0.000 2.436 426 H HA 0.001 4.557 4.556 -0.001 0.000 0.294 426 H C 0.459 175.721 175.328 -0.110 0.000 1.048 426 H CA 0.428 56.440 56.048 -0.060 0.000 1.353 426 H CB 0.267 29.998 29.762 -0.051 0.000 1.414 426 H HN 0.280 nan 8.280 nan 0.000 0.536 427 Q N 0.426 120.196 119.800 -0.051 0.000 2.928 427 Q HA 0.136 4.476 4.340 -0.001 0.000 0.353 427 Q C -2.167 173.791 176.000 -0.070 0.000 0.870 427 Q CA -1.310 54.405 55.803 -0.147 0.000 0.963 427 Q CB 1.502 29.950 28.738 -0.483 0.000 1.419 427 Q HN 0.302 nan 8.270 nan 0.000 0.396 428 P HA -0.027 nan 4.420 nan 0.000 0.245 428 P C -0.108 177.192 177.300 -0.000 0.000 1.212 428 P CA 0.532 63.626 63.100 -0.011 0.000 0.774 428 P CB 0.513 32.206 31.700 -0.011 0.000 0.999 429 E N -0.407 119.791 120.200 -0.004 0.000 2.444 429 E HA 0.100 4.449 4.350 -0.001 0.000 0.191 429 E C 0.038 176.650 176.600 0.020 0.000 1.041 429 E CA -0.018 56.386 56.400 0.007 0.000 0.883 429 E CB -0.101 29.601 29.700 0.003 0.000 1.024 429 E HN 0.035 nan 8.360 nan 0.000 0.470 430 N N -0.043 118.675 118.700 0.030 0.000 2.732 430 N HA 0.147 4.887 4.740 -0.001 0.000 0.247 430 N C -2.490 173.077 175.510 0.095 0.000 1.305 430 N CA -1.553 51.537 53.050 0.067 0.000 0.762 430 N CB 1.066 39.608 38.487 0.092 0.000 1.361 430 N HN -0.213 nan 8.380 nan 0.000 0.545 431 P HA -0.011 nan 4.420 nan 0.000 0.230 431 P C 0.672 178.044 177.300 0.119 0.000 1.158 431 P CA 0.901 64.053 63.100 0.087 0.000 0.769 431 P CB 0.393 32.127 31.700 0.057 0.000 0.807 432 Q N -1.845 118.024 119.800 0.114 0.000 2.435 432 Q HA -0.131 4.209 4.340 -0.001 0.000 0.207 432 Q C 1.921 177.994 176.000 0.122 0.000 0.956 432 Q CA 0.307 56.171 55.803 0.102 0.000 0.917 432 Q CB -0.492 28.286 28.738 0.067 0.000 0.997 432 Q HN 0.478 nan 8.270 nan 0.000 0.497 433 H N 0.212 119.327 119.070 0.075 0.000 2.292 433 H HA -0.240 4.316 4.556 -0.001 0.000 0.292 433 H C 1.847 177.236 175.328 0.100 0.000 1.100 433 H CA 2.042 58.136 56.048 0.076 0.000 1.238 433 H CB -0.152 29.657 29.762 0.079 0.000 1.355 433 H HN 0.299 nan 8.280 nan 0.000 0.484 434 F N 1.103 121.077 119.950 0.039 0.000 2.095 434 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 434 F C 2.674 178.446 175.800 -0.047 0.000 1.104 434 F CA 1.705 59.702 58.000 -0.006 0.000 1.232 434 F CB -0.838 38.182 39.000 0.033 0.000 0.987 434 F HN 0.211 nan 8.300 nan 0.000 0.475 435 A N -0.761 121.979 122.820 -0.133 0.000 1.933 435 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 435 A C 2.375 179.837 177.584 -0.203 0.000 1.175 435 A CA 1.642 53.556 52.037 -0.204 0.000 0.628 435 A CB -1.658 17.314 19.000 -0.045 0.000 0.814 435 A HN 0.570 nan 8.150 nan 0.000 0.444 436 C N -1.235 117.961 119.300 -0.172 0.000 2.429 436 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 436 C C 2.535 177.403 174.990 -0.203 0.000 1.262 436 C CA 1.000 59.919 59.018 -0.165 0.000 1.733 436 C CB -1.496 26.146 27.740 -0.163 0.000 2.010 436 C HN 0.583 nan 8.230 nan 0.000 0.483 437 L N 0.548 121.593 121.223 -0.298 0.000 2.013 437 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 437 L C 2.474 179.220 176.870 -0.206 0.000 1.073 437 L CA 1.825 56.514 54.840 -0.251 0.000 0.753 437 L CB -0.773 41.134 42.059 -0.254 0.000 0.890 437 L HN 0.339 nan 8.230 nan 0.000 0.432 438 L N -1.462 119.569 121.223 -0.320 0.000 2.131 438 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 438 L C 2.501 179.289 176.870 -0.137 0.000 1.092 438 L CA 1.128 55.813 54.840 -0.258 0.000 0.759 438 L CB -1.293 40.538 42.059 -0.381 0.000 0.903 438 L HN 0.431 nan 8.230 nan 0.000 0.435 439 G N -0.149 108.579 108.800 -0.120 0.000 2.402 439 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 439 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 439 G C 1.659 176.550 174.900 -0.014 0.000 1.162 439 G CA 0.087 45.150 45.100 -0.063 0.000 0.777 439 G HN 0.157 nan 8.290 nan 0.000 0.539 440 R N -0.166 120.346 120.500 0.020 0.000 2.200 440 R HA 0.027 4.366 4.340 -0.001 0.000 0.234 440 R C 2.375 178.776 176.300 0.169 0.000 1.127 440 R CA 0.411 56.608 56.100 0.161 0.000 0.989 440 R CB -0.818 29.592 30.300 0.183 0.000 0.869 440 R HN 0.329 nan 8.270 nan 0.000 0.459 441 L N 0.074 121.334 121.223 0.062 0.000 2.141 441 L HA -0.072 4.268 4.340 -0.001 0.000 0.209 441 L C 2.185 179.041 176.870 -0.024 0.000 1.094 441 L CA 1.713 56.572 54.840 0.032 0.000 0.763 441 L CB -0.863 41.199 42.059 0.005 0.000 0.908 441 L HN 0.101 nan 8.230 nan 0.000 0.437 442 T N -1.453 113.078 114.554 -0.039 0.000 2.812 442 T HA -0.146 4.203 4.350 -0.001 0.000 0.264 442 T C 1.786 176.410 174.700 -0.128 0.000 1.042 442 T CA 0.978 63.036 62.100 -0.070 0.000 1.140 442 T CB -0.071 68.766 68.868 -0.052 0.000 0.870 442 T HN 0.325 nan 8.240 nan 0.000 0.445 443 E N 0.619 120.755 120.200 -0.106 0.000 2.118 443 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 443 E C 2.193 178.551 176.600 -0.404 0.000 0.992 443 E CA 0.794 57.074 56.400 -0.199 0.000 0.804 443 E CB -0.209 29.492 29.700 0.002 0.000 0.741 443 E HN 0.412 nan 8.360 nan 0.000 0.458 444 L N 0.269 121.314 121.223 -0.297 0.000 2.093 444 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 444 L C 2.621 179.354 176.870 -0.229 0.000 1.085 444 L CA 1.018 55.695 54.840 -0.272 0.000 0.755 444 L CB -0.172 41.828 42.059 -0.099 0.000 0.904 444 L HN 0.075 nan 8.230 nan 0.000 0.435 445 R N -0.676 119.669 120.500 -0.258 0.000 2.120 445 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 445 R C 2.290 178.116 176.300 -0.790 0.000 1.123 445 R CA 1.906 57.782 56.100 -0.373 0.000 0.975 445 R CB -0.495 29.650 30.300 -0.259 0.000 0.866 445 R HN 0.542 nan 8.270 nan 0.000 0.446 446 T N -1.412 112.733 114.554 -0.682 0.000 2.788 446 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 446 T C 1.664 176.047 174.700 -0.528 0.000 1.044 446 T CA 1.000 62.697 62.100 -0.672 0.000 1.139 446 T CB -0.361 68.257 68.868 -0.415 0.000 0.867 446 T HN 0.021 nan 8.240 nan 0.000 0.454 447 F N 2.661 122.339 119.950 -0.454 0.000 2.134 447 F HA 0.080 4.606 4.527 -0.001 0.000 0.299 447 F C 2.558 178.162 175.800 -0.325 0.000 1.097 447 F CA 0.859 58.572 58.000 -0.478 0.000 1.264 447 F CB -1.031 37.456 39.000 -0.856 0.000 1.001 447 F HN 0.209 nan 8.300 nan 0.000 0.479 448 N N -0.279 118.369 118.700 -0.088 0.000 2.205 448 N HA -0.200 4.540 4.740 -0.001 0.000 0.186 448 N C 1.645 177.189 175.510 0.056 0.000 1.015 448 N CA 1.571 54.652 53.050 0.053 0.000 0.862 448 N CB -0.420 38.074 38.487 0.011 0.000 0.986 448 N HN 0.451 nan 8.380 nan 0.000 0.429 449 H N -2.326 116.628 119.070 -0.193 0.000 2.421 449 H HA -0.029 4.526 4.556 -0.001 0.000 0.298 449 H C 0.688 175.636 175.328 -0.633 0.000 1.087 449 H CA 1.148 56.935 56.048 -0.436 0.000 1.330 449 H CB 0.113 29.533 29.762 -0.569 0.000 1.388 449 H HN 0.425 nan 8.280 nan 0.000 0.526 450 H N -0.275 118.779 119.070 -0.027 0.000 2.592 450 H HA -0.003 4.553 4.556 -0.001 0.000 0.279 450 H C 1.739 176.939 175.328 -0.213 0.000 1.089 450 H CA 0.265 56.253 56.048 -0.100 0.000 1.150 450 H CB 0.058 29.823 29.762 0.005 0.000 1.575 450 H HN 0.701 nan 8.280 nan 0.000 0.547 451 H N 0.297 119.308 119.070 -0.099 0.000 2.289 451 H HA -0.123 4.432 4.556 -0.001 0.000 0.294 451 H C 1.921 177.113 175.328 -0.226 0.000 1.095 451 H CA 1.458 57.391 56.048 -0.193 0.000 1.256 451 H CB -0.199 29.405 29.762 -0.263 0.000 1.359 451 H HN 0.212 nan 8.280 nan 0.000 0.487 452 A N 1.609 124.190 122.820 -0.398 0.000 1.902 452 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 452 A C 2.347 179.892 177.584 -0.066 0.000 1.181 452 A CA 1.710 53.650 52.037 -0.163 0.000 0.623 452 A CB -0.532 18.336 19.000 -0.219 0.000 0.818 452 A HN 0.719 nan 8.150 nan 0.000 0.443 453 E N 0.178 120.329 120.200 -0.081 0.000 2.077 453 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 453 E C 2.157 178.730 176.600 -0.044 0.000 0.989 453 E CA 1.625 58.023 56.400 -0.004 0.000 0.800 453 E CB -0.545 29.204 29.700 0.082 0.000 0.746 453 E HN 0.901 nan 8.360 nan 0.000 0.452 454 M N 0.351 119.767 119.600 -0.307 0.000 2.296 454 M HA -0.068 4.411 4.480 -0.001 0.000 0.265 454 M C 1.820 178.216 176.300 0.161 0.000 1.064 454 M CA 1.594 56.655 55.300 -0.398 0.000 1.109 454 M CB -0.389 31.674 32.600 -0.895 0.000 1.396 454 M HN 0.038 nan 8.290 nan 0.000 0.430 455 L N -0.224 121.131 121.223 0.220 0.000 2.127 455 L HA 0.001 4.341 4.340 -0.001 0.000 0.203 455 L C 2.553 179.755 176.870 0.553 0.000 1.080 455 L CA 0.387 55.538 54.840 0.518 0.000 0.768 455 L CB -0.735 41.611 42.059 0.478 0.000 0.924 455 L HN 0.230 nan 8.230 nan 0.000 0.444 456 M N 0.245 119.999 119.600 0.256 0.000 2.279 456 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 456 M C 2.370 178.631 176.300 -0.066 0.000 1.062 456 M CA 1.627 56.904 55.300 -0.038 0.000 1.099 456 M CB -1.224 31.361 32.600 -0.024 0.000 1.394 456 M HN 0.416 nan 8.290 nan 0.000 0.426 457 S N -2.111 113.703 115.700 0.190 0.000 2.575 457 S HA -0.018 4.451 4.470 -0.001 0.000 0.215 457 S C 0.501 175.314 174.600 0.355 0.000 0.966 457 S CA -0.657 57.691 58.200 0.246 0.000 0.911 457 S CB -0.429 62.936 63.200 0.276 0.000 0.780 457 S HN 0.509 nan 8.310 nan 0.000 0.514 458 W N 3.761 125.233 121.300 0.287 0.000 2.295 458 W HA 0.148 4.808 4.660 -0.001 0.000 0.335 458 W C -0.096 176.539 176.519 0.193 0.000 1.351 458 W CA -0.211 57.302 57.345 0.280 0.000 1.273 458 W CB 0.249 29.946 29.460 0.395 0.000 1.214 458 W HN 0.253 nan 8.180 nan 0.000 0.563 459 R N 4.804 125.404 120.500 0.167 0.000 3.572 459 R HA 0.101 4.441 4.340 -0.001 0.000 0.186 459 R C -0.122 176.263 176.300 0.142 0.000 1.727 459 R CA 0.037 56.213 56.100 0.127 0.000 1.267 459 R CB -0.690 29.627 30.300 0.029 0.000 1.318 459 R HN 0.274 nan 8.270 nan 0.000 0.718 460 V N -2.108 117.840 119.914 0.057 0.000 3.147 460 V HA 0.306 4.426 4.120 -0.001 0.000 0.306 460 V C 0.297 176.222 176.094 -0.283 0.000 1.209 460 V CA -1.189 61.011 62.300 -0.166 0.000 1.023 460 V CB 2.309 33.928 31.823 -0.340 0.000 1.059 460 V HN 0.188 nan 8.190 nan 0.000 0.435 461 N N 0.783 119.339 118.700 -0.239 0.000 2.092 461 N HA 0.009 4.748 4.740 -0.001 0.000 0.189 461 N C -0.107 175.261 175.510 -0.236 0.000 1.040 461 N CA 1.534 54.490 53.050 -0.157 0.000 0.845 461 N CB -0.097 38.334 38.487 -0.094 0.000 1.017 461 N HN 0.840 nan 8.380 nan 0.000 0.426 462 D N 0.275 120.459 120.400 -0.360 0.000 2.278 462 D HA 0.231 4.871 4.640 -0.001 0.000 0.245 462 D C -0.743 175.182 176.300 -0.625 0.000 1.052 462 D CA -0.286 53.524 54.000 -0.317 0.000 0.834 462 D CB 0.934 41.634 40.800 -0.167 0.000 1.194 462 D HN 0.158 nan 8.370 nan 0.000 0.481 463 H N 0.959 119.811 119.070 -0.364 0.000 2.680 463 H HA 0.265 4.821 4.556 -0.001 0.000 0.260 463 H C -0.239 174.689 175.328 -0.666 0.000 1.328 463 H CA -0.448 55.219 56.048 -0.635 0.000 1.269 463 H CB 0.436 29.992 29.762 -0.344 0.000 1.446 463 H HN -0.091 nan 8.280 nan 0.000 0.527 464 K N 3.280 123.428 120.400 -0.420 0.000 2.211 464 K HA 0.398 4.718 4.320 -0.001 0.000 0.275 464 K C -0.982 175.407 176.600 -0.352 0.000 1.024 464 K CA -0.505 55.614 56.287 -0.279 0.000 0.887 464 K CB 1.260 33.696 32.500 -0.106 0.000 1.084 464 K HN 0.233 nan 8.250 nan 0.000 0.463 465 F N 0.190 120.220 119.950 0.133 0.000 2.532 465 F HA 0.197 4.724 4.527 -0.001 0.000 0.321 465 F C 0.948 176.733 175.800 -0.026 0.000 1.089 465 F CA -1.201 56.824 58.000 0.041 0.000 0.926 465 F CB 1.563 40.607 39.000 0.073 0.000 1.168 465 F HN 0.466 nan 8.300 nan 0.000 0.459 466 T N -0.564 114.035 114.554 0.074 0.000 2.937 466 T HA 0.100 4.449 4.350 -0.001 0.000 0.316 466 T C -1.969 172.731 174.700 0.000 0.000 1.079 466 T CA -1.109 60.987 62.100 -0.007 0.000 1.131 466 T CB 0.908 69.725 68.868 -0.084 0.000 1.000 466 T HN 0.360 nan 8.240 nan 0.000 0.549 467 P HA -0.090 nan 4.420 nan 0.000 0.217 467 P C 1.608 178.882 177.300 -0.044 0.000 1.148 467 P CA 0.314 63.410 63.100 -0.006 0.000 0.828 467 P CB -0.047 31.649 31.700 -0.007 0.000 0.783 468 L N -0.980 120.194 121.223 -0.082 0.000 2.046 468 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 468 L C 2.126 178.879 176.870 -0.194 0.000 1.077 468 L CA 1.755 56.523 54.840 -0.120 0.000 0.747 468 L CB -1.333 40.645 42.059 -0.135 0.000 0.896 468 L HN -0.091 nan 8.230 nan 0.000 0.432 469 L N -1.639 119.427 121.223 -0.262 0.000 2.141 469 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 469 L C 2.448 179.160 176.870 -0.264 0.000 1.094 469 L CA 0.981 55.545 54.840 -0.460 0.000 0.763 469 L CB -0.524 41.208 42.059 -0.544 0.000 0.908 469 L HN 0.386 nan 8.230 nan 0.000 0.437 470 C N -0.391 118.847 119.300 -0.103 0.000 2.432 470 C HA -0.092 4.368 4.460 -0.001 0.000 0.282 470 C C 2.508 177.492 174.990 -0.011 0.000 1.388 470 C CA 0.455 59.452 59.018 -0.035 0.000 1.777 470 C CB -0.676 27.084 27.740 0.032 0.000 1.882 470 C HN 0.497 nan 8.230 nan 0.000 0.520 471 E N 0.087 120.268 120.200 -0.033 0.000 2.140 471 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 471 E C 1.968 178.583 176.600 0.023 0.000 0.973 471 E CA 0.675 57.073 56.400 -0.003 0.000 0.829 471 E CB 0.083 29.771 29.700 -0.021 0.000 0.781 471 E HN 0.488 nan 8.360 nan 0.000 0.466 472 I N -0.301 120.261 120.570 -0.013 0.000 2.400 472 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 472 I C 1.304 177.569 176.117 0.246 0.000 1.109 472 I CA 0.868 62.202 61.300 0.057 0.000 1.425 472 I CB -0.441 37.510 38.000 -0.081 0.000 1.094 472 I HN 0.270 nan 8.210 nan 0.000 0.425 473 W N 1.560 122.799 121.300 -0.101 0.000 3.290 473 W HA 0.141 4.801 4.660 -0.000 0.000 0.287 473 W C -0.031 176.560 176.519 0.120 0.000 1.288 473 W CA -0.837 56.449 57.345 -0.099 0.000 1.725 473 W CB -0.872 28.468 29.460 -0.201 0.000 1.103 473 W HN 0.192 nan 8.180 nan 0.000 0.670 474 D N 0.377 120.931 120.400 0.257 0.000 2.735 474 D HA -0.144 4.496 4.640 -0.001 0.000 0.235 474 D C -0.177 176.167 176.300 0.072 0.000 1.175 474 D CA 1.188 55.284 54.000 0.160 0.000 0.683 474 D CB -1.717 39.185 40.800 0.170 0.000 1.008 474 D HN 0.161 nan 8.370 nan 0.000 0.416 475 V N -3.952 115.959 119.914 -0.005 0.000 3.040 475 V HA 0.744 4.864 4.120 -0.001 0.000 0.312 475 V C 0.421 176.503 176.094 -0.020 0.000 1.115 475 V CA -0.893 61.326 62.300 -0.135 0.000 0.998 475 V CB 2.246 33.678 31.823 -0.651 0.000 1.042 475 V HN 0.388 nan 8.190 nan 0.000 0.433 476 Q N 0.000 119.859 119.800 0.098 0.000 2.315 476 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 476 Q CA 0.000 55.905 55.803 0.170 0.000 1.022 476 Q CB 0.000 28.879 28.738 0.236 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481