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 2bkb_1_D DATA FIRST_RESID 201 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.517 174.600 -0.138 0.000 1.055 201 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 201 S CB 0.000 63.208 63.200 0.013 0.000 0.593 202 F N 1.794 121.761 119.950 0.028 0.000 2.471 202 F HA 0.499 5.026 4.527 0.000 0.000 0.353 202 F C 1.249 177.051 175.800 0.004 0.000 1.113 202 F CA 0.448 58.463 58.000 0.026 0.000 1.262 202 F CB 0.609 39.632 39.000 0.038 0.000 1.146 202 F HN 0.464 nan 8.300 nan 0.000 0.578 203 E N 2.465 122.770 120.200 0.175 0.000 2.256 203 E HA 0.274 4.624 4.350 0.000 0.000 0.267 203 E C -1.153 175.472 176.600 0.042 0.000 0.892 203 E CA -1.223 55.220 56.400 0.072 0.000 0.775 203 E CB 2.635 32.354 29.700 0.033 0.000 1.207 203 E HN 0.384 nan 8.360 nan 0.000 0.420 204 L N 4.070 125.261 121.223 -0.054 0.000 2.500 204 L HA 0.206 4.546 4.340 0.000 0.000 0.272 204 L C -2.261 174.581 176.870 -0.047 0.000 1.149 204 L CA -0.889 53.851 54.840 -0.167 0.000 0.897 204 L CB -0.123 41.731 42.059 -0.341 0.000 1.178 204 L HN 0.223 nan 8.230 nan 0.000 0.473 205 P HA 0.216 nan 4.420 nan 0.000 0.269 205 P C -0.916 176.449 177.300 0.109 0.000 1.215 205 P CA -0.308 62.836 63.100 0.072 0.000 0.780 205 P CB 0.556 32.320 31.700 0.106 0.000 0.898 206 A N 2.397 125.237 122.820 0.034 0.000 2.483 206 A HA 0.186 4.506 4.320 0.000 0.000 0.238 206 A C 0.025 177.488 177.584 -0.202 0.000 1.070 206 A CA -0.217 51.796 52.037 -0.040 0.000 0.770 206 A CB -0.401 18.550 19.000 -0.082 0.000 1.008 206 A HN 0.595 nan 8.150 nan 0.000 0.497 207 L N 3.256 124.168 121.223 -0.519 0.000 2.456 207 L HA 0.295 4.635 4.340 0.000 0.000 0.272 207 L C -1.501 174.932 176.870 -0.729 0.000 1.189 207 L CA -0.947 53.360 54.840 -0.888 0.000 0.846 207 L CB 0.432 41.708 42.059 -1.306 0.000 1.111 207 L HN 0.493 nan 8.230 nan 0.000 0.475 208 P HA 0.015 nan 4.420 nan 0.000 0.239 208 P C -1.654 175.328 177.300 -0.530 0.000 1.184 208 P CA 0.917 63.637 63.100 -0.633 0.000 0.760 208 P CB -0.080 31.342 31.700 -0.463 0.000 0.884 209 Y N -4.644 115.538 120.300 -0.197 0.000 2.764 209 Y HA 0.700 5.250 4.550 0.000 0.000 0.331 209 Y C -0.380 175.408 175.900 -0.186 0.000 1.280 209 Y CA -2.464 55.540 58.100 -0.159 0.000 1.065 209 Y CB 0.093 38.475 38.460 -0.131 0.000 1.319 209 Y HN -0.308 nan 8.280 nan 0.000 0.453 210 A N 1.181 124.055 122.820 0.090 0.000 2.466 210 A HA 0.197 4.517 4.320 0.000 0.000 0.238 210 A C 1.381 178.983 177.584 0.030 0.000 1.074 210 A CA 0.128 52.168 52.037 0.005 0.000 0.774 210 A CB 0.381 19.385 19.000 0.007 0.000 1.015 210 A HN 0.922 nan 8.150 nan 0.000 0.498 211 K N 0.198 120.566 120.400 -0.053 0.000 2.211 211 K HA -0.198 4.122 4.320 0.000 0.000 0.204 211 K C 0.371 176.974 176.600 0.004 0.000 1.047 211 K CA 2.014 58.266 56.287 -0.057 0.000 0.935 211 K CB -0.049 32.406 32.500 -0.075 0.000 0.728 211 K HN 0.849 nan 8.250 nan 0.000 0.452 212 D N -0.964 119.440 120.400 0.006 0.000 2.402 212 D HA 0.078 4.718 4.640 0.000 0.000 0.216 212 D C 1.179 177.478 176.300 -0.003 0.000 1.128 212 D CA 0.234 54.239 54.000 0.007 0.000 0.833 212 D CB 0.476 41.275 40.800 -0.002 0.000 0.971 212 D HN 0.189 nan 8.370 nan 0.000 0.503 213 A N 0.516 123.335 122.820 -0.002 0.000 2.015 213 A HA 0.026 4.346 4.320 0.000 0.000 0.219 213 A C 2.019 179.534 177.584 -0.114 0.000 1.163 213 A CA 0.655 52.658 52.037 -0.057 0.000 0.646 213 A CB -0.518 18.447 19.000 -0.057 0.000 0.806 213 A HN 0.355 nan 8.150 nan 0.000 0.448 214 L N -0.709 120.452 121.223 -0.103 0.000 2.592 214 L HA 0.230 4.570 4.340 0.000 0.000 0.227 214 L C 1.257 178.160 176.870 0.055 0.000 1.127 214 L CA -0.125 54.686 54.840 -0.048 0.000 0.884 214 L CB -0.556 41.478 42.059 -0.042 0.000 1.065 214 L HN 0.349 nan 8.230 nan 0.000 0.457 215 A N 1.626 124.449 122.820 0.004 0.000 2.445 215 A HA 0.283 4.603 4.320 0.000 0.000 0.242 215 A C -1.216 176.280 177.584 -0.147 0.000 1.075 215 A CA -0.718 51.296 52.037 -0.040 0.000 0.777 215 A CB -0.200 18.780 19.000 -0.032 0.000 1.013 215 A HN 0.066 nan 8.150 nan 0.000 0.493 216 P HA 0.020 nan 4.420 nan 0.000 0.261 216 P C 0.461 177.658 177.300 -0.172 0.000 1.268 216 P CA 0.431 63.407 63.100 -0.208 0.000 0.833 216 P CB 0.061 31.646 31.700 -0.192 0.000 1.231 217 H N 0.726 119.883 119.070 0.145 0.000 2.353 217 H HA 0.087 4.643 4.556 0.000 0.000 0.300 217 H C 1.008 176.515 175.328 0.299 0.000 1.090 217 H CA 0.994 57.193 56.048 0.251 0.000 1.327 217 H CB 0.083 30.007 29.762 0.270 0.000 1.383 217 H HN 0.234 nan 8.280 nan 0.000 0.508 218 I N 1.635 122.400 120.570 0.325 0.000 2.500 218 I HA 0.058 4.228 4.170 0.000 0.000 0.286 218 I C 0.087 176.321 176.117 0.195 0.000 1.063 218 I CA -0.593 60.908 61.300 0.335 0.000 1.062 218 I CB 1.888 40.130 38.000 0.403 0.000 1.223 218 I HN 0.063 nan 8.210 nan 0.000 0.435 219 S N 4.475 120.264 115.700 0.148 0.000 2.589 219 S HA 0.297 4.767 4.470 0.000 0.000 0.265 219 S C 1.332 175.999 174.600 0.113 0.000 1.342 219 S CA 0.116 58.369 58.200 0.089 0.000 1.005 219 S CB 1.584 64.816 63.200 0.053 0.000 0.909 219 S HN 0.722 nan 8.310 nan 0.000 0.555 220 A N 0.536 123.398 122.820 0.071 0.000 1.972 220 A HA -0.077 4.243 4.320 0.000 0.000 0.219 220 A C 2.154 179.794 177.584 0.094 0.000 1.169 220 A CA 1.582 53.657 52.037 0.063 0.000 0.635 220 A CB -1.076 17.941 19.000 0.029 0.000 0.810 220 A HN 1.013 nan 8.150 nan 0.000 0.446 221 E N -0.708 119.563 120.200 0.118 0.000 2.072 221 E HA -0.153 4.197 4.350 0.000 0.000 0.191 221 E C 1.899 178.679 176.600 0.300 0.000 0.985 221 E CA 1.564 58.078 56.400 0.189 0.000 0.801 221 E CB -0.136 29.679 29.700 0.191 0.000 0.750 221 E HN 0.523 nan 8.360 nan 0.000 0.452 222 T N 1.539 116.256 114.554 0.271 0.000 2.746 222 T HA -0.124 4.226 4.350 0.000 0.000 0.267 222 T C 1.793 176.743 174.700 0.417 0.000 1.039 222 T CA 1.000 63.310 62.100 0.350 0.000 1.142 222 T CB -0.052 69.014 68.868 0.330 0.000 0.866 222 T HN 0.167 nan 8.240 nan 0.000 0.444 223 I N 1.407 122.157 120.570 0.300 0.000 2.226 223 I HA -0.119 4.051 4.170 0.000 0.000 0.245 223 I C 2.559 178.792 176.117 0.194 0.000 1.100 223 I CA 1.318 62.745 61.300 0.211 0.000 1.374 223 I CB -1.198 36.827 38.000 0.040 0.000 1.057 223 I HN 0.427 nan 8.210 nan 0.000 0.413 224 E N 0.381 120.655 120.200 0.124 0.000 2.097 224 E HA -0.266 4.084 4.350 0.000 0.000 0.196 224 E C 2.289 178.861 176.600 -0.047 0.000 1.000 224 E CA 1.821 58.214 56.400 -0.012 0.000 0.804 224 E CB -0.089 29.529 29.700 -0.136 0.000 0.740 224 E HN 0.484 nan 8.360 nan 0.000 0.454 225 Y N -0.949 119.468 120.300 0.195 0.000 2.262 225 Y HA -0.038 4.512 4.550 0.000 0.000 0.295 225 Y C 2.395 178.530 175.900 0.392 0.000 1.121 225 Y CA 1.522 59.751 58.100 0.215 0.000 1.144 225 Y CB -0.606 37.971 38.460 0.195 0.000 1.043 225 Y HN 0.214 nan 8.280 nan 0.000 0.528 226 H N -1.758 117.622 119.070 0.518 0.000 2.293 226 H HA -0.265 4.291 4.556 0.000 0.000 0.300 226 H C 1.990 177.694 175.328 0.626 0.000 1.082 226 H CA 1.834 58.211 56.048 0.548 0.000 1.308 226 H CB -0.126 30.057 29.762 0.701 0.000 1.375 226 H HN 0.401 nan 8.280 nan 0.000 0.495 227 Y N 0.044 120.632 120.300 0.480 0.000 2.201 227 Y HA 0.076 4.626 4.550 0.000 0.000 0.292 227 Y C 2.583 178.567 175.900 0.141 0.000 1.119 227 Y CA 1.241 59.507 58.100 0.276 0.000 1.127 227 Y CB -0.473 37.793 38.460 -0.322 0.000 1.019 227 Y HN 0.159 nan 8.280 nan 0.000 0.514 228 G N 0.264 109.146 108.800 0.137 0.000 2.471 228 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 228 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 228 G C 1.527 176.366 174.900 -0.102 0.000 1.125 228 G CA 0.788 45.863 45.100 -0.041 0.000 0.775 228 G HN 0.218 nan 8.290 nan 0.000 0.548 229 K N -0.815 119.563 120.400 -0.036 0.000 2.363 229 K HA 0.187 4.507 4.320 0.000 0.000 0.215 229 K C 2.040 178.520 176.600 -0.200 0.000 1.179 229 K CA 0.114 56.326 56.287 -0.124 0.000 0.856 229 K CB -0.633 31.802 32.500 -0.107 0.000 1.371 229 K HN 0.205 nan 8.250 nan 0.000 0.455 230 H N 0.531 119.533 119.070 -0.114 0.000 2.290 230 H HA -0.118 4.438 4.556 0.000 0.000 0.298 230 H C 2.169 177.323 175.328 -0.291 0.000 1.087 230 H CA 1.859 57.715 56.048 -0.320 0.000 1.291 230 H CB -0.154 29.386 29.762 -0.370 0.000 1.369 230 H HN 0.411 nan 8.280 nan 0.000 0.492 231 H N 0.248 119.282 119.070 -0.060 0.000 2.353 231 H HA -0.156 4.400 4.556 0.000 0.000 0.300 231 H C 2.547 177.819 175.328 -0.094 0.000 1.090 231 H CA 1.137 57.149 56.048 -0.061 0.000 1.327 231 H CB 0.434 30.229 29.762 0.055 0.000 1.383 231 H HN 0.171 nan 8.280 nan 0.000 0.508 232 Q N 0.127 119.853 119.800 -0.124 0.000 2.084 232 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 232 Q C 2.247 178.175 176.000 -0.120 0.000 0.978 232 Q CA 2.272 57.959 55.803 -0.193 0.000 0.844 232 Q CB -0.363 28.243 28.738 -0.220 0.000 0.898 232 Q HN 0.340 nan 8.270 nan 0.000 0.426 233 T N -0.183 114.270 114.554 -0.167 0.000 2.788 233 T HA -0.136 4.214 4.350 0.000 0.000 0.268 233 T C 1.077 175.703 174.700 -0.123 0.000 1.044 233 T CA 1.365 63.349 62.100 -0.193 0.000 1.139 233 T CB -0.392 68.283 68.868 -0.323 0.000 0.867 233 T HN 0.325 nan 8.240 nan 0.000 0.454 234 Y N 0.996 121.262 120.300 -0.055 0.000 2.181 234 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 234 Y C 2.543 178.425 175.900 -0.031 0.000 1.146 234 Y CA 0.036 58.114 58.100 -0.037 0.000 1.164 234 Y CB -1.039 37.403 38.460 -0.030 0.000 0.982 234 Y HN 0.016 nan 8.280 nan 0.000 0.515 235 V N -0.868 119.125 119.914 0.132 0.000 2.295 235 V HA -0.310 3.810 4.120 0.000 0.000 0.246 235 V C 2.230 178.359 176.094 0.058 0.000 1.049 235 V CA 2.400 64.737 62.300 0.061 0.000 1.024 235 V CB -1.100 30.724 31.823 0.002 0.000 0.648 235 V HN 0.416 nan 8.190 nan 0.000 0.447 236 T N 0.087 114.656 114.554 0.025 0.000 2.708 236 T HA -0.210 4.140 4.350 0.000 0.000 0.266 236 T C 1.720 176.442 174.700 0.036 0.000 1.037 236 T CA 2.087 64.199 62.100 0.019 0.000 1.146 236 T CB -0.516 68.341 68.868 -0.018 0.000 0.865 236 T HN 0.594 nan 8.240 nan 0.000 0.435 237 N N 0.707 119.427 118.700 0.034 0.000 2.120 237 N HA -0.076 4.664 4.740 0.000 0.000 0.188 237 N C 1.810 177.356 175.510 0.059 0.000 1.024 237 N CA 0.745 53.822 53.050 0.046 0.000 0.852 237 N CB -0.220 38.301 38.487 0.056 0.000 1.003 237 N HN 0.140 nan 8.380 nan 0.000 0.424 238 L N 1.646 122.904 121.223 0.058 0.000 2.017 238 L HA -0.144 4.196 4.340 0.000 0.000 0.208 238 L C 1.457 178.381 176.870 0.090 0.000 1.073 238 L CA 1.738 56.597 54.840 0.032 0.000 0.745 238 L CB -0.722 41.309 42.059 -0.046 0.000 0.894 238 L HN 0.147 nan 8.230 nan 0.000 0.432 239 N N -0.422 118.353 118.700 0.126 0.000 2.069 239 N HA -0.234 4.506 4.740 0.000 0.000 0.191 239 N C 1.556 177.133 175.510 0.112 0.000 1.031 239 N CA 1.782 54.926 53.050 0.156 0.000 0.852 239 N CB -0.291 38.275 38.487 0.132 0.000 1.018 239 N HN 0.548 nan 8.380 nan 0.000 0.423 240 N N 0.645 119.393 118.700 0.081 0.000 2.120 240 N HA -0.103 4.637 4.740 0.000 0.000 0.188 240 N C 1.680 177.237 175.510 0.078 0.000 1.024 240 N CA 0.710 53.801 53.050 0.067 0.000 0.852 240 N CB -0.051 38.465 38.487 0.049 0.000 1.003 240 N HN 0.163 nan 8.380 nan 0.000 0.424 241 L N 1.027 122.300 121.223 0.082 0.000 2.056 241 L HA -0.081 4.259 4.340 0.000 0.000 0.207 241 L C 2.282 179.234 176.870 0.136 0.000 1.078 241 L CA 0.906 55.802 54.840 0.093 0.000 0.749 241 L CB -0.467 41.635 42.059 0.071 0.000 0.901 241 L HN 0.334 nan 8.230 nan 0.000 0.433 242 I N -2.753 117.911 120.570 0.156 0.000 3.419 242 I HA -0.020 4.150 4.170 0.000 0.000 0.286 242 I C 1.201 177.431 176.117 0.189 0.000 1.268 242 I CA 0.025 61.467 61.300 0.236 0.000 1.414 242 I CB -0.248 37.917 38.000 0.276 0.000 1.074 242 I HN 0.005 nan 8.210 nan 0.000 0.457 243 K N 2.682 123.163 120.400 0.135 0.000 2.453 243 K HA 0.165 4.485 4.320 0.000 0.000 0.280 243 K C 1.137 177.787 176.600 0.084 0.000 1.045 243 K CA 1.144 57.489 56.287 0.098 0.000 1.059 243 K CB 0.038 32.583 32.500 0.074 0.000 0.901 243 K HN 0.559 nan 8.250 nan 0.000 0.475 244 G N 2.507 111.348 108.800 0.068 0.000 2.143 244 G HA2 -0.282 3.678 3.960 0.000 0.000 0.249 244 G HA3 -0.282 3.678 3.960 0.000 0.000 0.249 244 G C 0.117 175.044 174.900 0.045 0.000 0.981 244 G CA 0.623 45.752 45.100 0.048 0.000 0.665 244 G HN 0.828 nan 8.290 nan 0.000 0.528 245 T N -3.722 110.873 114.554 0.068 0.000 2.919 245 T HA 0.803 5.153 4.350 0.000 0.000 0.282 245 T C 1.543 176.226 174.700 -0.028 0.000 1.020 245 T CA 0.368 62.487 62.100 0.032 0.000 0.994 245 T CB 1.687 70.627 68.868 0.121 0.000 1.180 245 T HN 1.330 nan 8.240 nan 0.000 0.566 246 A N -0.318 122.390 122.820 -0.186 0.000 2.121 246 A HA 0.178 4.498 4.320 0.000 0.000 0.218 246 A C 1.547 179.019 177.584 -0.187 0.000 1.154 246 A CA 0.685 52.585 52.037 -0.227 0.000 0.679 246 A CB -1.158 17.639 19.000 -0.339 0.000 0.795 246 A HN 0.725 nan 8.150 nan 0.000 0.458 247 F N 0.242 120.230 119.950 0.064 0.000 2.558 247 F HA 0.003 4.530 4.527 0.000 0.000 0.298 247 F C 2.044 177.907 175.800 0.105 0.000 1.119 247 F CA 0.305 58.358 58.000 0.089 0.000 1.451 247 F CB -0.277 38.784 39.000 0.101 0.000 1.091 247 F HN 0.171 nan 8.300 nan 0.000 0.563 248 E N 0.540 120.871 120.200 0.218 0.000 2.154 248 E HA -0.275 4.075 4.350 0.000 0.000 0.240 248 E C 2.368 179.029 176.600 0.102 0.000 1.059 248 E CA 1.869 58.353 56.400 0.141 0.000 0.954 248 E CB -1.185 28.558 29.700 0.070 0.000 0.842 248 E HN 0.378 nan 8.360 nan 0.000 0.508 249 G N 1.039 109.880 108.800 0.067 0.000 3.088 249 G HA2 -0.018 3.942 3.960 0.000 0.000 0.212 249 G HA3 -0.018 3.942 3.960 0.000 0.000 0.212 249 G C 0.327 175.270 174.900 0.073 0.000 1.173 249 G CA -0.202 44.917 45.100 0.032 0.000 0.779 249 G HN 0.055 nan 8.290 nan 0.000 0.540 250 K N 1.129 121.620 120.400 0.152 0.000 2.202 250 K HA 0.348 4.668 4.320 0.000 0.000 0.264 250 K C 0.844 177.596 176.600 0.253 0.000 1.010 250 K CA -0.234 56.167 56.287 0.189 0.000 0.940 250 K CB 1.030 33.678 32.500 0.246 0.000 0.983 250 K HN 0.234 nan 8.250 nan 0.000 0.475 251 S N 1.277 117.107 115.700 0.218 0.000 2.624 251 S HA 0.042 4.512 4.470 0.000 0.000 0.263 251 S C 1.109 175.880 174.600 0.285 0.000 1.287 251 S CA -0.650 57.712 58.200 0.270 0.000 0.990 251 S CB 0.610 63.919 63.200 0.182 0.000 0.950 251 S HN 0.554 nan 8.310 nan 0.000 0.561 252 L N 1.169 122.564 121.223 0.287 0.000 2.012 252 L HA -0.045 4.295 4.340 0.000 0.000 0.210 252 L C 2.613 179.474 176.870 -0.016 0.000 1.073 252 L CA 1.939 56.817 54.840 0.064 0.000 0.748 252 L CB -1.197 40.918 42.059 0.093 0.000 0.891 252 L HN 0.902 nan 8.230 nan 0.000 0.431 253 E N -0.829 119.368 120.200 -0.004 0.000 2.110 253 E HA -0.234 4.116 4.350 0.000 0.000 0.193 253 E C 1.996 178.558 176.600 -0.064 0.000 0.988 253 E CA 1.346 57.667 56.400 -0.133 0.000 0.804 253 E CB -0.096 29.532 29.700 -0.119 0.000 0.745 253 E HN 0.625 nan 8.360 nan 0.000 0.458 254 E N 0.707 120.922 120.200 0.025 0.000 2.051 254 E HA -0.179 4.171 4.350 0.000 0.000 0.192 254 E C 2.208 178.859 176.600 0.086 0.000 0.991 254 E CA 0.886 57.323 56.400 0.062 0.000 0.799 254 E CB -0.127 29.637 29.700 0.107 0.000 0.748 254 E HN 0.277 nan 8.360 nan 0.000 0.449 255 I N 1.097 121.717 120.570 0.083 0.000 2.179 255 I HA -0.287 3.883 4.170 0.000 0.000 0.242 255 I C 2.425 178.516 176.117 -0.044 0.000 1.088 255 I CA 1.111 62.426 61.300 0.024 0.000 1.357 255 I CB -0.298 37.649 38.000 -0.088 0.000 1.051 255 I HN 0.107 nan 8.210 nan 0.000 0.409 256 I N 0.341 120.859 120.570 -0.086 0.000 2.264 256 I HA -0.275 3.895 4.170 0.000 0.000 0.248 256 I C 2.157 178.330 176.117 0.094 0.000 1.111 256 I CA 1.440 62.698 61.300 -0.071 0.000 1.382 256 I CB -0.343 37.506 38.000 -0.252 0.000 1.060 256 I HN 0.167 nan 8.210 nan 0.000 0.418 257 R N 0.178 120.691 120.500 0.023 0.000 2.356 257 R HA 0.077 4.417 4.340 0.000 0.000 0.234 257 R C 0.846 177.180 176.300 0.058 0.000 0.929 257 R CA 0.615 56.730 56.100 0.025 0.000 1.084 257 R CB 0.155 30.441 30.300 -0.024 0.000 1.105 257 R HN 0.361 nan 8.270 nan 0.000 0.515 258 S N -1.566 114.203 115.700 0.114 0.000 3.073 258 S HA 0.132 4.602 4.470 0.000 0.000 0.252 258 S C -0.106 174.646 174.600 0.254 0.000 0.953 258 S CA -0.644 57.660 58.200 0.172 0.000 1.105 258 S CB 0.412 63.749 63.200 0.227 0.000 1.070 258 S HN 0.098 nan 8.310 nan 0.000 0.574 259 S N 0.631 116.421 115.700 0.149 0.000 2.697 259 S HA 0.874 5.344 4.470 0.000 0.000 0.289 259 S C -1.001 173.636 174.600 0.062 0.000 1.149 259 S CA -0.688 57.578 58.200 0.111 0.000 0.850 259 S CB 1.949 65.052 63.200 -0.163 0.000 1.151 259 S HN 0.672 nan 8.310 nan 0.000 0.491 260 E N -0.740 119.500 120.200 0.067 0.000 2.458 260 E HA 0.651 5.001 4.350 0.000 0.000 0.278 260 E C 0.470 177.125 176.600 0.092 0.000 1.004 260 E CA -0.922 55.481 56.400 0.005 0.000 0.823 260 E CB 0.578 30.261 29.700 -0.028 0.000 1.396 260 E HN 1.544 nan 8.360 nan 0.000 0.463 261 G N 0.061 108.912 108.800 0.085 0.000 2.582 261 G HA2 -0.388 3.572 3.960 0.000 0.000 0.288 261 G HA3 -0.388 3.572 3.960 0.000 0.000 0.288 261 G C 0.916 175.905 174.900 0.147 0.000 1.247 261 G CA 0.851 46.017 45.100 0.111 0.000 0.972 261 G HN 1.185 nan 8.290 nan 0.000 0.557 262 G N -0.945 107.921 108.800 0.110 0.000 2.476 262 G HA2 0.004 3.964 3.960 0.000 0.000 0.218 262 G HA3 0.004 3.964 3.960 0.000 0.000 0.218 262 G C 1.922 176.858 174.900 0.061 0.000 1.164 262 G CA 2.731 47.890 45.100 0.098 0.000 0.768 262 G HN 1.347 nan 8.290 nan 0.000 0.560 263 V N 0.334 120.259 119.914 0.019 0.000 2.287 263 V HA -0.164 3.956 4.120 0.000 0.000 0.248 263 V C 2.317 178.344 176.094 -0.111 0.000 1.053 263 V CA 2.028 64.266 62.300 -0.103 0.000 1.027 263 V CB -0.650 31.003 31.823 -0.283 0.000 0.646 263 V HN 0.415 nan 8.190 nan 0.000 0.447 264 F N 1.676 121.536 119.950 -0.150 0.000 2.075 264 F HA -0.180 4.347 4.527 0.000 0.000 0.297 264 F C 2.408 178.161 175.800 -0.079 0.000 1.113 264 F CA 2.032 59.955 58.000 -0.129 0.000 1.218 264 F CB -0.398 38.551 39.000 -0.085 0.000 0.984 264 F HN 0.161 nan 8.300 nan 0.000 0.472 265 N N 0.985 119.716 118.700 0.052 0.000 2.094 265 N HA -0.229 4.511 4.740 0.000 0.000 0.191 265 N C 1.376 176.793 175.510 -0.154 0.000 1.023 265 N CA 2.001 55.048 53.050 -0.004 0.000 0.857 265 N CB -0.901 37.705 38.487 0.198 0.000 1.013 265 N HN 0.458 nan 8.380 nan 0.000 0.426 266 N N 0.476 119.126 118.700 -0.084 0.000 2.171 266 N HA 0.036 4.776 4.740 0.000 0.000 0.184 266 N C 1.762 177.136 175.510 -0.227 0.000 1.021 266 N CA 1.179 54.185 53.050 -0.072 0.000 0.854 266 N CB -0.184 38.335 38.487 0.052 0.000 0.994 266 N HN 0.216 nan 8.380 nan 0.000 0.426 267 A N 0.935 123.583 122.820 -0.286 0.000 1.902 267 A HA 0.004 4.324 4.320 0.000 0.000 0.217 267 A C 2.277 179.648 177.584 -0.355 0.000 1.181 267 A CA 1.767 53.601 52.037 -0.339 0.000 0.623 267 A CB -1.062 17.725 19.000 -0.356 0.000 0.818 267 A HN 0.324 nan 8.150 nan 0.000 0.443 268 A N -0.504 121.989 122.820 -0.546 0.000 1.877 268 A HA -0.161 4.159 4.320 0.000 0.000 0.216 268 A C 1.967 179.354 177.584 -0.329 0.000 1.186 268 A CA 1.691 53.401 52.037 -0.544 0.000 0.620 268 A CB -0.465 17.964 19.000 -0.951 0.000 0.822 268 A HN 0.466 nan 8.150 nan 0.000 0.443 269 E N -0.151 119.797 120.200 -0.419 0.000 2.110 269 E HA -0.106 4.244 4.350 0.000 0.000 0.193 269 E C 2.200 178.655 176.600 -0.242 0.000 0.988 269 E CA 1.184 57.302 56.400 -0.471 0.000 0.804 269 E CB -0.457 28.449 29.700 -1.324 0.000 0.745 269 E HN 0.397 nan 8.360 nan 0.000 0.458 270 V N 0.144 119.949 119.914 -0.181 0.000 2.295 270 V HA -0.236 3.884 4.120 0.000 0.000 0.246 270 V C 2.014 178.189 176.094 0.135 0.000 1.049 270 V CA 1.947 64.296 62.300 0.081 0.000 1.024 270 V CB -0.572 31.261 31.823 0.016 0.000 0.648 270 V HN 0.378 nan 8.190 nan 0.000 0.447 271 W N 1.366 122.596 121.300 -0.116 0.000 2.355 271 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 271 W C 2.436 178.901 176.519 -0.090 0.000 1.206 271 W CA 1.848 59.151 57.345 -0.070 0.000 1.284 271 W CB -0.314 29.057 29.460 -0.148 0.000 1.145 271 W HN 0.244 nan 8.180 nan 0.000 0.502 272 N N -0.449 118.260 118.700 0.016 0.000 2.094 272 N HA -0.234 4.506 4.740 0.000 0.000 0.191 272 N C 1.295 176.475 175.510 -0.549 0.000 1.023 272 N CA 2.209 55.009 53.050 -0.418 0.000 0.857 272 N CB -1.098 36.738 38.487 -1.085 0.000 1.013 272 N HN 0.361 nan 8.380 nan 0.000 0.426 273 H N -0.199 118.599 119.070 -0.454 0.000 2.357 273 H HA 0.056 4.612 4.556 0.000 0.000 0.301 273 H C 1.981 176.962 175.328 -0.580 0.000 1.082 273 H CA 1.649 57.307 56.048 -0.649 0.000 1.342 273 H CB -0.416 28.661 29.762 -1.141 0.000 1.389 273 H HN 0.146 nan 8.280 nan 0.000 0.511 274 T N 0.457 114.972 114.554 -0.066 0.000 2.788 274 T HA -0.182 4.168 4.350 0.000 0.000 0.268 274 T C 1.730 176.380 174.700 -0.083 0.000 1.044 274 T CA 1.308 63.507 62.100 0.165 0.000 1.139 274 T CB -0.447 68.511 68.868 0.149 0.000 0.867 274 T HN 0.253 nan 8.240 nan 0.000 0.454 275 F N 0.636 120.324 119.950 -0.436 0.000 2.146 275 F HA -0.101 4.426 4.527 0.000 0.000 0.298 275 F C 2.164 177.868 175.800 -0.160 0.000 1.096 275 F CA 1.018 58.798 58.000 -0.365 0.000 1.275 275 F CB -0.391 38.213 39.000 -0.660 0.000 1.008 275 F HN 0.151 nan 8.300 nan 0.000 0.480 276 Y N -0.258 119.937 120.300 -0.175 0.000 2.128 276 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 276 Y C 2.004 177.788 175.900 -0.194 0.000 1.154 276 Y CA 1.851 59.829 58.100 -0.203 0.000 1.149 276 Y CB -1.209 37.037 38.460 -0.356 0.000 0.976 276 Y HN 0.196 nan 8.280 nan 0.000 0.505 277 W N 0.395 121.648 121.300 -0.078 0.000 2.342 277 W HA -0.225 4.435 4.660 -0.000 0.000 0.297 277 W C 2.006 178.360 176.519 -0.277 0.000 1.213 277 W CA 1.019 58.263 57.345 -0.168 0.000 1.251 277 W CB -0.596 28.814 29.460 -0.083 0.000 1.136 277 W HN 0.108 nan 8.180 nan 0.000 0.526 278 N N -0.914 117.585 118.700 -0.334 0.000 2.459 278 N HA -0.074 4.666 4.740 0.000 0.000 0.181 278 N C 1.133 176.147 175.510 -0.827 0.000 1.046 278 N CA 0.921 53.474 53.050 -0.828 0.000 0.904 278 N CB -0.325 37.108 38.487 -1.757 0.000 0.964 278 N HN 0.043 nan 8.380 nan 0.000 0.444 279 C N 0.353 119.350 119.300 -0.504 0.000 2.562 279 C HA 0.217 4.677 4.460 0.000 0.000 0.266 279 C C 0.628 175.449 174.990 -0.280 0.000 1.382 279 C CA -0.179 58.699 59.018 -0.234 0.000 1.742 279 C CB -1.338 26.358 27.740 -0.073 0.000 1.812 279 C HN 0.285 nan 8.230 nan 0.000 0.559 280 L N 0.259 121.335 121.223 -0.246 0.000 2.319 280 L HA 0.822 5.162 4.340 0.000 0.000 0.267 280 L C -0.143 176.579 176.870 -0.248 0.000 1.011 280 L CA -0.217 54.462 54.840 -0.268 0.000 0.818 280 L CB 1.306 43.228 42.059 -0.227 0.000 1.316 280 L HN 0.051 nan 8.230 nan 0.000 0.432 281 A N 1.751 124.354 122.820 -0.362 0.000 2.590 281 A HA 0.751 5.071 4.320 0.000 0.000 0.294 281 A C -2.987 174.410 177.584 -0.312 0.000 1.046 281 A CA -0.887 50.930 52.037 -0.367 0.000 0.684 281 A CB 1.581 20.487 19.000 -0.156 0.000 1.279 281 A HN 0.385 nan 8.150 nan 0.000 0.415 282 P HA 0.274 nan 4.420 nan 0.000 0.278 282 P C -0.554 176.699 177.300 -0.079 0.000 1.258 282 P CA -0.032 62.978 63.100 -0.150 0.000 0.811 282 P CB 0.416 32.040 31.700 -0.127 0.000 1.063 283 N N -1.839 116.839 118.700 -0.036 0.000 2.716 283 N HA -0.193 4.548 4.740 0.000 0.000 0.250 283 N C 0.311 175.812 175.510 -0.016 0.000 1.033 283 N CA 1.364 54.406 53.050 -0.014 0.000 0.727 283 N CB -1.629 36.853 38.487 -0.008 0.000 0.950 283 N HN 0.643 nan 8.380 nan 0.000 0.541 284 A N -0.916 121.883 122.820 -0.036 0.000 3.884 284 A HA 0.939 5.259 4.320 0.000 0.000 0.170 284 A C 1.183 178.764 177.584 -0.006 0.000 0.825 284 A CA 0.767 52.789 52.037 -0.025 0.000 0.978 284 A CB 0.095 19.040 19.000 -0.091 0.000 1.566 284 A HN 1.219 nan 8.150 nan 0.000 0.770 285 G N -1.755 107.029 108.800 -0.026 0.000 2.539 285 G HA2 0.372 4.332 3.960 0.000 0.000 0.256 285 G HA3 0.372 4.332 3.960 0.000 0.000 0.256 285 G C 1.570 176.624 174.900 0.256 0.000 1.233 285 G CA 0.993 46.126 45.100 0.054 0.000 0.936 285 G HN 2.902 nan 8.290 nan 0.000 0.571 286 G N -0.999 107.904 108.800 0.171 0.000 2.547 286 G HA2 0.093 4.053 3.960 0.000 0.000 0.271 286 G HA3 0.093 4.053 3.960 0.000 0.000 0.271 286 G C -0.077 174.805 174.900 -0.031 0.000 1.209 286 G CA 1.283 46.418 45.100 0.058 0.000 0.959 286 G HN 1.713 nan 8.290 nan 0.000 0.563 287 E N 1.297 121.268 120.200 -0.382 0.000 2.288 287 E HA 0.533 4.883 4.350 0.000 0.000 0.268 287 E C -2.397 173.606 176.600 -0.995 0.000 0.885 287 E CA -1.663 54.127 56.400 -1.017 0.000 0.767 287 E CB 2.638 31.675 29.700 -1.105 0.000 1.220 287 E HN 0.524 nan 8.360 nan 0.000 0.427 288 P HA 0.060 nan 4.420 nan 0.000 0.274 288 P C -0.557 176.443 177.300 -0.500 0.000 1.237 288 P CA -0.217 62.329 63.100 -0.923 0.000 0.793 288 P CB 0.979 32.051 31.700 -1.046 0.000 0.977 289 T N -3.340 111.049 114.554 -0.276 0.000 2.888 289 T HA 0.662 5.012 4.350 0.000 0.000 0.288 289 T C 0.515 175.148 174.700 -0.111 0.000 1.063 289 T CA 0.044 62.038 62.100 -0.177 0.000 1.010 289 T CB 1.181 69.974 68.868 -0.125 0.000 1.214 289 T HN 0.796 nan 8.240 nan 0.000 0.533 290 G N 1.238 109.991 108.800 -0.079 0.000 2.552 290 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 290 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 290 G C 0.688 175.565 174.900 -0.038 0.000 1.234 290 G CA 0.527 45.599 45.100 -0.046 0.000 0.944 290 G HN 0.953 nan 8.290 nan 0.000 0.568 291 K N -0.436 119.954 120.400 -0.017 0.000 2.059 291 K HA -0.111 4.209 4.320 0.000 0.000 0.212 291 K C 2.670 179.267 176.600 -0.006 0.000 1.050 291 K CA 2.094 58.378 56.287 -0.005 0.000 0.927 291 K CB -0.515 31.991 32.500 0.010 0.000 0.714 291 K HN 0.329 nan 8.250 nan 0.000 0.447 292 V N 1.182 121.093 119.914 -0.005 0.000 2.343 292 V HA -0.260 3.860 4.120 0.000 0.000 0.247 292 V C 2.378 178.435 176.094 -0.061 0.000 1.051 292 V CA 2.014 64.311 62.300 -0.004 0.000 1.036 292 V CB -0.731 31.114 31.823 0.037 0.000 0.654 292 V HN 0.400 nan 8.190 nan 0.000 0.451 293 A N -0.096 122.657 122.820 -0.112 0.000 1.902 293 A HA -0.253 4.067 4.320 0.000 0.000 0.217 293 A C 2.158 179.713 177.584 -0.048 0.000 1.181 293 A CA 1.962 53.924 52.037 -0.126 0.000 0.623 293 A CB -0.454 18.446 19.000 -0.167 0.000 0.818 293 A HN 0.658 nan 8.150 nan 0.000 0.443 294 E N -0.154 120.024 120.200 -0.035 0.000 2.072 294 E HA -0.069 4.281 4.350 0.000 0.000 0.191 294 E C 2.288 178.890 176.600 0.003 0.000 0.985 294 E CA 0.917 57.309 56.400 -0.014 0.000 0.801 294 E CB -0.304 29.388 29.700 -0.014 0.000 0.750 294 E HN 0.615 nan 8.360 nan 0.000 0.452 295 A N 1.296 124.119 122.820 0.005 0.000 1.898 295 A HA -0.140 4.180 4.320 0.000 0.000 0.216 295 A C 2.194 179.803 177.584 0.041 0.000 1.181 295 A CA 0.960 53.007 52.037 0.017 0.000 0.620 295 A CB -0.515 18.501 19.000 0.026 0.000 0.819 295 A HN 0.124 nan 8.150 nan 0.000 0.442 296 I N -0.356 120.246 120.570 0.053 0.000 2.252 296 I HA -0.252 3.918 4.170 0.000 0.000 0.245 296 I C 2.955 179.197 176.117 0.207 0.000 1.102 296 I CA 0.989 62.375 61.300 0.144 0.000 1.385 296 I CB -0.333 37.653 38.000 -0.022 0.000 1.064 296 I HN 0.365 nan 8.210 nan 0.000 0.414 297 A N 0.778 123.664 122.820 0.110 0.000 1.902 297 A HA -0.138 4.182 4.320 0.000 0.000 0.217 297 A C 2.536 180.161 177.584 0.069 0.000 1.181 297 A CA 1.784 53.881 52.037 0.100 0.000 0.623 297 A CB -0.730 18.301 19.000 0.052 0.000 0.818 297 A HN 0.426 nan 8.150 nan 0.000 0.443 298 A N -0.726 122.112 122.820 0.030 0.000 1.898 298 A HA -0.030 4.290 4.320 0.000 0.000 0.216 298 A C 2.394 179.946 177.584 -0.053 0.000 1.181 298 A CA 2.045 54.078 52.037 -0.007 0.000 0.620 298 A CB -0.638 18.353 19.000 -0.015 0.000 0.819 298 A HN 0.450 nan 8.150 nan 0.000 0.442 299 S N -1.588 114.046 115.700 -0.111 0.000 2.446 299 S HA 0.135 4.605 4.470 0.000 0.000 0.225 299 S C 0.876 175.156 174.600 -0.534 0.000 1.016 299 S CA 0.797 58.782 58.200 -0.359 0.000 0.943 299 S CB -0.226 62.647 63.200 -0.545 0.000 0.786 299 S HN 0.555 nan 8.310 nan 0.000 0.508 300 F N 0.146 120.133 119.950 0.062 0.000 2.746 300 F HA 0.409 4.936 4.527 0.000 0.000 0.320 300 F C 1.794 177.631 175.800 0.062 0.000 1.097 300 F CA 0.147 58.199 58.000 0.086 0.000 1.195 300 F CB 0.339 39.429 39.000 0.150 0.000 1.056 300 F HN 0.265 nan 8.300 nan 0.000 0.562 301 G N 0.694 109.596 108.800 0.169 0.000 2.900 301 G HA2 -0.272 3.688 3.960 0.000 0.000 0.223 301 G HA3 -0.272 3.688 3.960 0.000 0.000 0.223 301 G C 0.355 175.327 174.900 0.119 0.000 1.293 301 G CA 0.280 45.449 45.100 0.115 0.000 0.792 301 G HN 0.796 nan 8.290 nan 0.000 0.527 302 S N -1.219 114.577 115.700 0.160 0.000 2.570 302 S HA 0.654 5.124 4.470 0.000 0.000 0.270 302 S C 0.300 175.000 174.600 0.168 0.000 1.149 302 S CA 0.395 58.677 58.200 0.138 0.000 0.837 302 S CB 1.413 64.668 63.200 0.092 0.000 1.124 302 S HN 1.261 nan 8.310 nan 0.000 0.465 303 F N 2.119 122.083 119.950 0.023 0.000 2.171 303 F HA 0.088 4.615 4.527 0.000 0.000 0.300 303 F C 2.447 178.247 175.800 0.001 0.000 1.090 303 F CA 2.065 60.076 58.000 0.018 0.000 1.293 303 F CB -0.756 38.186 39.000 -0.096 0.000 1.013 303 F HN 0.854 nan 8.300 nan 0.000 0.486 304 A N 0.135 122.977 122.820 0.038 0.000 1.883 304 A HA -0.233 4.087 4.320 0.000 0.000 0.217 304 A C 2.103 179.585 177.584 -0.170 0.000 1.186 304 A CA 2.124 54.109 52.037 -0.087 0.000 0.624 304 A CB -1.078 17.917 19.000 -0.008 0.000 0.822 304 A HN 0.480 nan 8.150 nan 0.000 0.444 305 D N -1.113 119.248 120.400 -0.065 0.000 2.097 305 D HA -0.146 4.495 4.640 0.000 0.000 0.195 305 D C 1.718 177.939 176.300 -0.132 0.000 0.989 305 D CA 1.627 55.606 54.000 -0.034 0.000 0.827 305 D CB -0.454 40.401 40.800 0.091 0.000 0.966 305 D HN 0.506 nan 8.370 nan 0.000 0.456 306 F N 2.379 122.111 119.950 -0.363 0.000 2.095 306 F HA -0.198 4.329 4.527 0.000 0.000 0.298 306 F C 2.240 177.710 175.800 -0.551 0.000 1.104 306 F CA 1.607 59.169 58.000 -0.729 0.000 1.232 306 F CB -0.227 38.218 39.000 -0.925 0.000 0.987 306 F HN -0.228 nan 8.300 nan 0.000 0.475 307 K N 0.412 120.140 120.400 -1.119 0.000 2.032 307 K HA -0.181 4.139 4.320 0.000 0.000 0.209 307 K C 2.273 178.521 176.600 -0.586 0.000 1.048 307 K CA 1.439 56.981 56.287 -1.242 0.000 0.927 307 K CB -0.574 31.160 32.500 -1.278 0.000 0.712 307 K HN 0.372 nan 8.250 nan 0.000 0.441 308 A N 1.010 123.594 122.820 -0.392 0.000 1.877 308 A HA -0.217 4.103 4.320 0.000 0.000 0.216 308 A C 2.024 179.537 177.584 -0.119 0.000 1.186 308 A CA 1.639 53.564 52.037 -0.187 0.000 0.620 308 A CB -0.548 18.375 19.000 -0.129 0.000 0.822 308 A HN 0.506 nan 8.150 nan 0.000 0.443 309 Q N -1.966 117.745 119.800 -0.149 0.000 2.119 309 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 309 Q C 1.907 177.878 176.000 -0.049 0.000 0.972 309 Q CA 1.489 57.252 55.803 -0.065 0.000 0.847 309 Q CB -0.276 28.459 28.738 -0.005 0.000 0.903 309 Q HN 0.748 nan 8.270 nan 0.000 0.433 310 F N 1.224 120.991 119.950 -0.306 0.000 2.113 310 F HA -0.202 4.325 4.527 0.000 0.000 0.297 310 F C 2.208 177.972 175.800 -0.059 0.000 1.103 310 F CA 1.588 59.474 58.000 -0.190 0.000 1.248 310 F CB -0.206 38.583 39.000 -0.352 0.000 0.999 310 F HN -0.070 nan 8.300 nan 0.000 0.475 311 T N -0.388 114.329 114.554 0.271 0.000 2.684 311 T HA -0.263 4.087 4.350 0.000 0.000 0.267 311 T C 1.455 176.152 174.700 -0.006 0.000 1.036 311 T CA 1.868 64.083 62.100 0.193 0.000 1.148 311 T CB -0.561 68.459 68.868 0.254 0.000 0.863 311 T HN 0.368 nan 8.240 nan 0.000 0.436 312 D N 0.974 121.363 120.400 -0.018 0.000 2.123 312 D HA -0.055 4.585 4.640 0.000 0.000 0.196 312 D C 2.199 178.458 176.300 -0.069 0.000 0.992 312 D CA 1.257 55.235 54.000 -0.037 0.000 0.833 312 D CB -0.298 40.488 40.800 -0.023 0.000 0.954 312 D HN 0.354 nan 8.370 nan 0.000 0.455 313 A N 0.313 123.069 122.820 -0.106 0.000 1.898 313 A HA 0.076 4.396 4.320 0.000 0.000 0.216 313 A C 2.354 179.827 177.584 -0.185 0.000 1.181 313 A CA 2.016 53.976 52.037 -0.128 0.000 0.620 313 A CB -1.003 17.910 19.000 -0.145 0.000 0.819 313 A HN 0.321 nan 8.150 nan 0.000 0.442 314 A N -0.136 122.507 122.820 -0.296 0.000 1.930 314 A HA -0.042 4.278 4.320 0.000 0.000 0.217 314 A C 2.081 179.548 177.584 -0.194 0.000 1.175 314 A CA 1.481 53.327 52.037 -0.319 0.000 0.627 314 A CB -0.542 18.190 19.000 -0.446 0.000 0.815 314 A HN 0.498 nan 8.150 nan 0.000 0.443 315 I N -0.855 119.630 120.570 -0.142 0.000 2.439 315 I HA -0.158 4.012 4.170 0.000 0.000 0.251 315 I C 2.036 178.123 176.117 -0.050 0.000 1.139 315 I CA 0.898 62.141 61.300 -0.096 0.000 1.438 315 I CB -0.127 37.832 38.000 -0.068 0.000 1.085 315 I HN 0.132 nan 8.210 nan 0.000 0.427 316 K N 0.487 120.861 120.400 -0.043 0.000 2.296 316 K HA -0.022 4.298 4.320 0.000 0.000 0.200 316 K C 0.612 177.229 176.600 0.028 0.000 1.048 316 K CA 0.194 56.479 56.287 -0.003 0.000 0.966 316 K CB -0.732 31.761 32.500 -0.011 0.000 0.754 316 K HN 0.154 nan 8.250 nan 0.000 0.466 317 N N 1.624 120.319 118.700 -0.008 0.000 2.417 317 N HA -0.120 4.620 4.740 0.000 0.000 0.272 317 N C -1.028 174.511 175.510 0.049 0.000 1.304 317 N CA 0.122 53.178 53.050 0.010 0.000 0.906 317 N CB -0.266 38.190 38.487 -0.052 0.000 1.135 317 N HN -0.107 nan 8.380 nan 0.000 0.483 318 F N 3.968 123.877 119.950 -0.068 0.000 2.456 318 F HA 0.471 4.998 4.527 0.000 0.000 0.358 318 F C 1.325 177.059 175.800 -0.109 0.000 1.095 318 F CA 1.037 58.992 58.000 -0.074 0.000 1.216 318 F CB 0.073 39.039 39.000 -0.056 0.000 1.125 318 F HN 0.718 nan 8.300 nan 0.000 0.549 319 G N 3.380 111.686 108.800 -0.823 0.000 2.584 319 G HA2 -0.176 3.784 3.960 0.000 0.000 0.229 319 G HA3 -0.176 3.784 3.960 0.000 0.000 0.229 319 G C -0.712 173.865 174.900 -0.537 0.000 1.320 319 G CA -0.466 44.211 45.100 -0.705 0.000 0.891 319 G HN 0.861 nan 8.290 nan 0.000 0.573 320 S N 0.351 115.649 115.700 -0.670 0.000 2.584 320 S HA 0.772 5.242 4.470 0.000 0.000 0.273 320 S C 0.801 174.954 174.600 -0.746 0.000 1.311 320 S CA 0.951 58.523 58.200 -1.046 0.000 1.034 320 S CB 1.158 63.162 63.200 -1.993 0.000 0.939 320 S HN 2.275 nan 8.310 nan 0.000 0.513 321 G N 0.525 108.942 108.800 -0.637 0.000 2.323 321 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 321 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 321 G C -2.599 172.187 174.900 -0.190 0.000 1.278 321 G CA -0.918 44.130 45.100 -0.087 0.000 0.860 321 G HN 0.566 nan 8.290 nan 0.000 0.504 322 W N -0.874 120.436 121.300 0.016 0.000 3.083 322 W HA 0.713 5.373 4.660 0.000 0.000 0.333 322 W C -0.367 175.974 176.519 -0.297 0.000 1.217 322 W CA -0.629 56.570 57.345 -0.243 0.000 1.170 322 W CB 2.223 31.436 29.460 -0.411 0.000 1.437 322 W HN 0.507 nan 8.180 nan 0.000 0.557 323 T N 1.469 115.825 114.554 -0.330 0.000 2.824 323 T HA 0.519 4.869 4.350 0.000 0.000 0.282 323 T C -1.485 173.014 174.700 -0.335 0.000 0.993 323 T CA -0.435 61.474 62.100 -0.319 0.000 0.967 323 T CB 0.691 69.203 68.868 -0.593 0.000 0.960 323 T HN 0.255 nan 8.240 nan 0.000 0.441 324 W N 2.330 123.694 121.300 0.106 0.000 2.882 324 W HA 0.738 5.398 4.660 -0.000 0.000 0.345 324 W C -0.927 175.892 176.519 0.500 0.000 1.125 324 W CA -1.115 56.443 57.345 0.354 0.000 1.167 324 W CB 0.891 30.494 29.460 0.239 0.000 1.431 324 W HN 0.400 nan 8.180 nan 0.000 0.543 325 L N 4.020 125.775 121.223 0.887 0.000 2.287 325 L HA 0.820 5.160 4.340 0.000 0.000 0.287 325 L C -0.521 176.675 176.870 0.544 0.000 1.022 325 L CA -0.898 54.388 54.840 0.743 0.000 0.814 325 L CB 0.666 43.147 42.059 0.704 0.000 1.217 325 L HN 0.379 nan 8.230 nan 0.000 0.420 326 V N 1.985 122.148 119.914 0.415 0.000 3.074 326 V HA 0.662 4.782 4.120 0.000 0.000 0.314 326 V C -0.811 175.404 176.094 0.201 0.000 1.117 326 V CA -1.030 61.430 62.300 0.266 0.000 1.014 326 V CB 1.823 33.743 31.823 0.161 0.000 1.057 326 V HN 0.843 nan 8.190 nan 0.000 0.438 327 K N 2.552 123.032 120.400 0.133 0.000 2.389 327 K HA 0.426 4.746 4.320 0.000 0.000 0.261 327 K C -0.412 176.219 176.600 0.052 0.000 1.014 327 K CA -0.558 55.783 56.287 0.091 0.000 0.920 327 K CB 0.662 33.211 32.500 0.081 0.000 1.149 327 K HN 0.882 nan 8.250 nan 0.000 0.444 328 N N 1.037 119.760 118.700 0.039 0.000 2.326 328 N HA -0.077 4.663 4.740 0.000 0.000 0.239 328 N C 1.231 176.746 175.510 0.008 0.000 1.301 328 N CA 0.262 53.322 53.050 0.017 0.000 0.909 328 N CB 0.927 39.421 38.487 0.011 0.000 1.156 328 N HN 0.707 nan 8.380 nan 0.000 0.462 329 S N -0.181 115.518 115.700 -0.002 0.000 2.383 329 S HA -0.233 4.237 4.470 0.000 0.000 0.229 329 S C 0.979 175.578 174.600 -0.002 0.000 1.030 329 S CA 1.696 59.894 58.200 -0.004 0.000 1.002 329 S CB -0.470 62.724 63.200 -0.009 0.000 0.829 329 S HN 0.727 nan 8.310 nan 0.000 0.467 330 D N 0.463 120.861 120.400 -0.004 0.000 2.348 330 D HA 0.281 4.921 4.640 0.000 0.000 0.216 330 D C 1.503 177.800 176.300 -0.004 0.000 0.970 330 D CA 0.778 54.774 54.000 -0.006 0.000 0.889 330 D CB -0.695 40.099 40.800 -0.010 0.000 0.912 330 D HN 0.651 nan 8.370 nan 0.000 0.524 331 G N -0.170 108.630 108.800 0.000 0.000 2.213 331 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 331 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 331 G C 0.227 175.127 174.900 -0.001 0.000 0.992 331 G CA 0.017 45.119 45.100 0.004 0.000 0.632 331 G HN 0.596 nan 8.290 nan 0.000 0.511 332 K N 0.541 120.933 120.400 -0.014 0.000 2.237 332 K HA 0.588 4.908 4.320 0.000 0.000 0.270 332 K C 0.036 176.621 176.600 -0.024 0.000 1.015 332 K CA -0.674 55.588 56.287 -0.041 0.000 0.949 332 K CB 0.311 32.774 32.500 -0.062 0.000 0.976 332 K HN 0.030 nan 8.250 nan 0.000 0.472 333 L N 2.407 123.597 121.223 -0.055 0.000 2.379 333 L HA 0.582 4.922 4.340 0.000 0.000 0.269 333 L C -0.186 176.694 176.870 0.017 0.000 1.084 333 L CA 0.170 55.036 54.840 0.044 0.000 0.802 333 L CB 1.377 43.528 42.059 0.154 0.000 1.175 333 L HN 0.873 nan 8.230 nan 0.000 0.448 334 A N 2.637 125.616 122.820 0.264 0.000 2.609 334 A HA 0.813 5.133 4.320 0.000 0.000 0.291 334 A C -1.323 176.579 177.584 0.529 0.000 1.096 334 A CA -0.478 51.770 52.037 0.351 0.000 0.684 334 A CB 1.069 20.175 19.000 0.176 0.000 1.282 334 A HN 0.496 nan 8.150 nan 0.000 0.412 335 I N 1.423 122.302 120.570 0.515 0.000 2.362 335 I HA 0.546 4.716 4.170 0.000 0.000 0.289 335 I C -0.479 175.807 176.117 0.283 0.000 0.994 335 I CA -0.879 60.688 61.300 0.445 0.000 1.158 335 I CB 1.722 39.960 38.000 0.396 0.000 1.315 335 I HN 0.593 nan 8.210 nan 0.000 0.451 336 V N 1.803 121.886 119.914 0.282 0.000 2.962 336 V HA 0.700 4.821 4.120 0.000 0.000 0.313 336 V C -0.377 175.887 176.094 0.285 0.000 1.099 336 V CA -0.414 62.017 62.300 0.218 0.000 0.971 336 V CB 1.896 33.816 31.823 0.161 0.000 1.028 336 V HN 0.628 nan 8.190 nan 0.000 0.430 337 S N 1.590 117.418 115.700 0.214 0.000 2.568 337 S HA 0.905 5.375 4.470 0.000 0.000 0.302 337 S C -0.074 174.688 174.600 0.270 0.000 1.082 337 S CA -0.268 58.079 58.200 0.246 0.000 1.009 337 S CB 1.967 65.226 63.200 0.097 0.000 1.069 337 S HN 1.310 nan 8.310 nan 0.000 0.500 338 T N -1.248 113.534 114.554 0.381 0.000 2.916 338 T HA 0.730 5.080 4.350 0.000 0.000 0.292 338 T C -0.411 174.468 174.700 0.298 0.000 1.055 338 T CA -0.814 61.488 62.100 0.338 0.000 1.009 338 T CB 1.683 70.822 68.868 0.451 0.000 1.118 338 T HN 0.403 nan 8.240 nan 0.000 0.497 339 S N 0.811 116.647 115.700 0.227 0.000 2.509 339 S HA 0.506 4.976 4.470 0.000 0.000 0.297 339 S C 0.709 175.447 174.600 0.230 0.000 1.118 339 S CA -0.086 58.205 58.200 0.152 0.000 1.074 339 S CB -0.433 62.817 63.200 0.082 0.000 1.038 339 S HN 1.061 nan 8.310 nan 0.000 0.498 340 N N 1.760 120.545 118.700 0.140 0.000 1.629 340 N HA -0.341 4.399 4.740 0.000 0.000 0.153 340 N C 0.938 176.926 175.510 0.797 0.000 0.652 340 N CA 1.442 54.686 53.050 0.322 0.000 1.156 340 N CB -1.506 37.123 38.487 0.236 0.000 1.324 340 N HN 0.794 nan 8.380 nan 0.000 0.449 341 A N 1.085 124.258 122.820 0.588 0.000 2.275 341 A HA 0.395 4.715 4.320 0.000 0.000 0.212 341 A C 1.105 178.851 177.584 0.270 0.000 1.201 341 A CA 0.800 53.080 52.037 0.405 0.000 0.843 341 A CB -0.501 18.593 19.000 0.155 0.000 0.873 341 A HN 0.708 nan 8.150 nan 0.000 0.492 342 G N -0.211 108.814 108.800 0.375 0.000 2.257 342 G HA2 0.329 4.289 3.960 0.000 0.000 0.235 342 G HA3 0.329 4.289 3.960 0.000 0.000 0.235 342 G C 0.024 175.001 174.900 0.128 0.000 1.225 342 G CA 1.150 46.419 45.100 0.282 0.000 0.878 342 G HN 0.497 nan 8.290 nan 0.000 0.505 343 T N 2.352 116.852 114.554 -0.089 0.000 2.923 343 T HA 0.545 4.895 4.350 0.000 0.000 0.311 343 T C -2.017 172.298 174.700 -0.641 0.000 1.183 343 T CA -1.275 60.517 62.100 -0.513 0.000 1.020 343 T CB 2.119 70.675 68.868 -0.521 0.000 1.165 343 T HN 0.133 nan 8.240 nan 0.000 0.482 344 P HA 0.081 nan 4.420 nan 0.000 0.223 344 P C 1.562 178.550 177.300 -0.519 0.000 1.144 344 P CA 0.621 63.311 63.100 -0.685 0.000 0.783 344 P CB 0.049 31.292 31.700 -0.761 0.000 0.771 345 L N -0.996 119.843 121.223 -0.639 0.000 2.265 345 L HA -0.110 4.230 4.340 0.000 0.000 0.215 345 L C 1.710 178.382 176.870 -0.331 0.000 1.117 345 L CA 1.823 56.330 54.840 -0.555 0.000 0.782 345 L CB -1.239 40.338 42.059 -0.803 0.000 0.914 345 L HN 0.160 nan 8.230 nan 0.000 0.441 346 T N -4.177 110.222 114.554 -0.258 0.000 3.278 346 T HA 0.099 4.449 4.350 0.000 0.000 0.251 346 T C 0.568 175.183 174.700 -0.142 0.000 1.039 346 T CA 0.109 62.121 62.100 -0.147 0.000 0.935 346 T CB -0.447 68.376 68.868 -0.075 0.000 1.034 346 T HN 0.356 nan 8.240 nan 0.000 0.575 347 T N -2.768 111.684 114.554 -0.171 0.000 2.716 347 T HA 0.457 4.807 4.350 0.000 0.000 0.286 347 T C -0.110 174.518 174.700 -0.118 0.000 1.052 347 T CA -0.546 61.474 62.100 -0.132 0.000 1.024 347 T CB 1.593 70.378 68.868 -0.138 0.000 1.349 347 T HN -0.145 nan 8.240 nan 0.000 0.525 348 D N 0.026 120.374 120.400 -0.086 0.000 2.340 348 D HA 0.347 4.987 4.640 0.000 0.000 0.220 348 D C 0.633 176.896 176.300 -0.060 0.000 1.039 348 D CA -0.004 53.956 54.000 -0.065 0.000 0.866 348 D CB -0.183 40.591 40.800 -0.044 0.000 0.913 348 D HN 0.836 nan 8.370 nan 0.000 0.523 349 A N -0.492 122.282 122.820 -0.077 0.000 2.310 349 A HA 0.561 4.881 4.320 0.000 0.000 0.299 349 A C 0.133 177.672 177.584 -0.074 0.000 1.147 349 A CA -0.406 51.598 52.037 -0.055 0.000 0.818 349 A CB 0.784 19.760 19.000 -0.041 0.000 1.096 349 A HN 0.089 nan 8.150 nan 0.000 0.495 350 T N 4.480 119.023 114.554 -0.019 0.000 2.743 350 T HA 0.453 4.803 4.350 0.000 0.000 0.293 350 T C -2.611 172.123 174.700 0.056 0.000 0.945 350 T CA -0.725 61.376 62.100 0.003 0.000 1.030 350 T CB 0.778 69.671 68.868 0.041 0.000 0.912 350 T HN 0.396 nan 8.240 nan 0.000 0.483 351 P HA 0.224 nan 4.420 nan 0.000 0.271 351 P C 0.130 177.672 177.300 0.403 0.000 1.226 351 P CA -0.045 63.138 63.100 0.139 0.000 0.765 351 P CB 0.630 32.248 31.700 -0.135 0.000 0.835 352 L N 2.276 123.809 121.223 0.516 0.000 2.624 352 L HA 0.368 4.708 4.340 0.000 0.000 0.222 352 L C 0.397 177.597 176.870 0.549 0.000 1.046 352 L CA 0.239 55.354 54.840 0.458 0.000 0.872 352 L CB 0.137 42.386 42.059 0.317 0.000 1.190 352 L HN 0.273 nan 8.230 nan 0.000 0.487 353 L N -1.189 120.456 121.223 0.703 0.000 2.518 353 L HA 0.670 5.010 4.340 0.000 0.000 0.257 353 L C -1.009 176.324 176.870 0.772 0.000 0.980 353 L CA 0.110 55.326 54.840 0.627 0.000 0.837 353 L CB 2.435 44.719 42.059 0.375 0.000 1.410 353 L HN -0.146 nan 8.230 nan 0.000 0.410 354 T N 1.949 116.884 114.554 0.636 0.000 2.853 354 T HA 0.709 5.059 4.350 0.000 0.000 0.311 354 T C -2.176 172.686 174.700 0.269 0.000 1.307 354 T CA -0.267 62.019 62.100 0.309 0.000 1.019 354 T CB 1.574 70.276 68.868 -0.276 0.000 1.264 354 T HN 0.784 nan 8.240 nan 0.000 0.497 355 V N 2.917 122.793 119.914 -0.062 0.000 2.577 355 V HA 0.546 4.666 4.120 0.000 0.000 0.303 355 V C -1.175 174.677 176.094 -0.403 0.000 1.042 355 V CA -0.756 61.340 62.300 -0.340 0.000 0.872 355 V CB 1.848 33.057 31.823 -1.023 0.000 0.998 355 V HN 0.987 nan 8.190 nan 0.000 0.423 356 D N 4.473 124.467 120.400 -0.677 0.000 2.343 356 D HA 0.218 4.858 4.640 0.000 0.000 0.255 356 D C 0.639 176.571 176.300 -0.614 0.000 1.187 356 D CA 0.220 53.422 54.000 -1.330 0.000 0.875 356 D CB 1.758 41.450 40.800 -1.846 0.000 1.136 356 D HN 0.551 nan 8.370 nan 0.000 0.469 357 V N 1.508 121.088 119.914 -0.557 0.000 3.121 357 V HA 0.377 4.497 4.120 0.000 0.000 0.344 357 V C 0.202 176.179 176.094 -0.196 0.000 1.390 357 V CA -1.032 61.154 62.300 -0.191 0.000 1.177 357 V CB -1.155 30.569 31.823 -0.166 0.000 1.163 357 V HN 0.277 nan 8.190 nan 0.000 0.484 358 W N 1.513 122.382 121.300 -0.718 0.000 2.181 358 W HA 0.348 5.008 4.660 0.000 0.000 0.335 358 W C 1.571 177.573 176.519 -0.862 0.000 1.310 358 W CA 0.082 56.962 57.345 -0.774 0.000 1.226 358 W CB 0.529 29.309 29.460 -1.133 0.000 1.155 358 W HN 0.239 nan 8.180 nan 0.000 0.565 359 E N 0.557 120.411 120.200 -0.576 0.000 2.160 359 E HA -0.296 4.054 4.350 0.000 0.000 0.195 359 E C 1.993 178.104 176.600 -0.814 0.000 0.991 359 E CA 1.647 57.518 56.400 -0.881 0.000 0.810 359 E CB -0.237 29.110 29.700 -0.587 0.000 0.742 359 E HN 0.626 nan 8.360 nan 0.000 0.466 360 H N -0.829 117.958 119.070 -0.473 0.000 2.518 360 H HA 0.095 4.651 4.556 0.000 0.000 0.289 360 H C 1.798 176.751 175.328 -0.624 0.000 1.051 360 H CA 0.831 56.576 56.048 -0.506 0.000 1.280 360 H CB -0.020 29.333 29.762 -0.681 0.000 1.380 360 H HN 0.120 nan 8.280 nan 0.000 0.566 361 A N 1.044 123.429 122.820 -0.725 0.000 2.066 361 A HA -0.082 4.238 4.320 0.000 0.000 0.218 361 A C 1.558 178.965 177.584 -0.296 0.000 1.157 361 A CA 1.055 52.800 52.037 -0.485 0.000 0.670 361 A CB -0.607 18.151 19.000 -0.403 0.000 0.804 361 A HN 0.771 nan 8.150 nan 0.000 0.453 362 Y N -7.535 112.508 120.300 -0.428 0.000 2.515 362 Y HA 0.377 4.927 4.550 0.000 0.000 0.267 362 Y C 1.516 177.399 175.900 -0.028 0.000 1.058 362 Y CA -0.587 57.313 58.100 -0.334 0.000 1.231 362 Y CB -0.184 37.754 38.460 -0.871 0.000 1.350 362 Y HN 0.003 nan 8.280 nan 0.000 0.554 363 Y N 1.747 121.820 120.300 -0.378 0.000 2.256 363 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 363 Y C 2.058 177.921 175.900 -0.062 0.000 1.155 363 Y CA 2.085 60.072 58.100 -0.188 0.000 1.203 363 Y CB -0.154 38.133 38.460 -0.287 0.000 0.980 363 Y HN 0.232 nan 8.280 nan 0.000 0.530 364 I N -0.479 120.117 120.570 0.043 0.000 2.315 364 I HA -0.291 3.879 4.170 0.000 0.000 0.248 364 I C 1.493 177.571 176.117 -0.066 0.000 1.117 364 I CA 1.582 62.883 61.300 0.002 0.000 1.404 364 I CB -0.234 37.787 38.000 0.035 0.000 1.071 364 I HN 0.158 nan 8.210 nan 0.000 0.419 365 D N -0.789 119.568 120.400 -0.073 0.000 2.301 365 D HA -0.031 4.609 4.640 0.000 0.000 0.206 365 D C 1.123 177.029 176.300 -0.657 0.000 0.979 365 D CA 1.185 54.983 54.000 -0.338 0.000 0.874 365 D CB 0.273 40.877 40.800 -0.326 0.000 0.968 365 D HN 0.387 nan 8.370 nan 0.000 0.510 366 Y N -0.612 119.672 120.300 -0.027 0.000 2.610 366 Y HA 0.260 4.810 4.550 0.000 0.000 0.254 366 Y C 0.910 176.720 175.900 -0.150 0.000 1.110 366 Y CA -0.547 57.532 58.100 -0.034 0.000 1.238 366 Y CB 0.646 39.139 38.460 0.055 0.000 1.322 366 Y HN -0.335 nan 8.280 nan 0.000 0.547 367 R N 0.929 121.256 120.500 -0.289 0.000 3.910 367 R HA -0.344 3.996 4.340 0.000 0.000 0.415 367 R C 1.009 176.928 176.300 -0.635 0.000 0.241 367 R CA 1.824 57.369 56.100 -0.925 0.000 1.327 367 R CB -1.541 28.457 30.300 -0.503 0.000 1.012 367 R HN 0.675 nan 8.270 nan 0.000 0.557 368 N N 0.112 118.631 118.700 -0.302 0.000 2.521 368 N HA 0.197 4.937 4.740 0.000 0.000 0.188 368 N C 0.254 175.832 175.510 0.115 0.000 1.146 368 N CA 0.570 53.685 53.050 0.108 0.000 0.893 368 N CB 0.174 38.741 38.487 0.134 0.000 0.975 368 N HN 0.563 nan 8.380 nan 0.000 0.451 369 A N 1.348 124.208 122.820 0.067 0.000 3.048 369 A HA 0.111 4.431 4.320 0.000 0.000 0.264 369 A C 1.555 179.096 177.584 -0.071 0.000 1.796 369 A CA -0.515 51.549 52.037 0.045 0.000 1.445 369 A CB -0.667 18.397 19.000 0.106 0.000 1.074 369 A HN 0.391 nan 8.150 nan 0.000 0.621 370 R N 0.920 121.287 120.500 -0.223 0.000 2.105 370 R HA -0.127 4.213 4.340 0.000 0.000 0.239 370 R C -1.053 175.068 176.300 -0.298 0.000 1.135 370 R CA 1.966 57.728 56.100 -0.563 0.000 0.967 370 R CB -0.750 29.237 30.300 -0.522 0.000 0.861 370 R HN 0.446 nan 8.270 nan 0.000 0.442 371 P HA -0.067 nan 4.420 nan 0.000 0.217 371 P C 0.989 178.248 177.300 -0.069 0.000 1.150 371 P CA 1.710 64.757 63.100 -0.088 0.000 0.832 371 P CB -0.256 31.426 31.700 -0.030 0.000 0.787 372 G N -1.088 107.683 108.800 -0.049 0.000 2.408 372 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 372 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 372 G C 1.557 176.309 174.900 -0.246 0.000 1.150 372 G CA 0.515 45.629 45.100 0.025 0.000 0.776 372 G HN 0.225 nan 8.290 nan 0.000 0.542 373 Y N 0.875 120.697 120.300 -0.796 0.000 2.181 373 Y HA -0.015 4.536 4.550 0.000 0.000 0.288 373 Y C 2.412 178.094 175.900 -0.364 0.000 1.146 373 Y CA 0.790 58.291 58.100 -0.998 0.000 1.164 373 Y CB -0.310 37.651 38.460 -0.832 0.000 0.982 373 Y HN 0.054 nan 8.280 nan 0.000 0.515 374 L N 1.000 121.948 121.223 -0.457 0.000 2.083 374 L HA -0.207 4.133 4.340 0.000 0.000 0.209 374 L C 2.465 179.273 176.870 -0.104 0.000 1.083 374 L CA 2.297 56.890 54.840 -0.411 0.000 0.752 374 L CB -1.275 40.648 42.059 -0.226 0.000 0.899 374 L HN 0.477 nan 8.230 nan 0.000 0.433 375 E N -0.700 119.517 120.200 0.030 0.000 2.051 375 E HA -0.266 4.084 4.350 0.000 0.000 0.192 375 E C 1.979 178.613 176.600 0.056 0.000 0.991 375 E CA 1.496 57.981 56.400 0.143 0.000 0.799 375 E CB -0.027 29.707 29.700 0.057 0.000 0.748 375 E HN 0.542 nan 8.360 nan 0.000 0.449 376 H N -1.196 117.895 119.070 0.034 0.000 2.495 376 H HA -0.021 4.535 4.556 0.000 0.000 0.287 376 H C 1.452 176.735 175.328 -0.076 0.000 1.033 376 H CA 1.229 57.319 56.048 0.070 0.000 1.307 376 H CB -0.155 29.792 29.762 0.309 0.000 1.401 376 H HN 0.258 nan 8.280 nan 0.000 0.555 377 F N -0.152 119.645 119.950 -0.254 0.000 2.126 377 F HA -0.237 4.290 4.527 0.000 0.000 0.299 377 F C 1.344 176.914 175.800 -0.384 0.000 1.096 377 F CA 1.306 59.043 58.000 -0.439 0.000 1.255 377 F CB -0.595 37.931 39.000 -0.790 0.000 0.997 377 F HN 0.142 nan 8.300 nan 0.000 0.479 378 W N 0.309 121.459 121.300 -0.251 0.000 2.364 378 W HA -0.073 4.587 4.660 0.000 0.000 0.281 378 W C 2.435 178.776 176.519 -0.296 0.000 1.219 378 W CA 0.961 58.133 57.345 -0.288 0.000 1.220 378 W CB -0.618 28.817 29.460 -0.042 0.000 1.127 378 W HN 0.124 nan 8.180 nan 0.000 0.556 379 A N -0.503 122.218 122.820 -0.166 0.000 2.206 379 A HA 0.071 4.391 4.320 0.000 0.000 0.211 379 A C 1.669 179.040 177.584 -0.354 0.000 1.158 379 A CA 0.760 52.613 52.037 -0.306 0.000 0.761 379 A CB -0.427 18.169 19.000 -0.673 0.000 0.801 379 A HN 0.367 nan 8.150 nan 0.000 0.473 380 L N -0.765 120.220 121.223 -0.396 0.000 2.701 380 L HA 0.146 4.486 4.340 0.000 0.000 0.238 380 L C 0.037 176.628 176.870 -0.466 0.000 1.106 380 L CA -0.228 54.390 54.840 -0.369 0.000 0.898 380 L CB 0.356 42.234 42.059 -0.303 0.000 1.188 380 L HN -0.008 nan 8.230 nan 0.000 0.508 381 V N 1.889 121.415 119.914 -0.647 0.000 2.584 381 V HA -0.196 3.924 4.120 0.000 0.000 0.303 381 V C 0.607 176.261 176.094 -0.734 0.000 1.035 381 V CA 0.600 62.388 62.300 -0.854 0.000 1.172 381 V CB -0.010 31.107 31.823 -1.177 0.000 0.896 381 V HN 0.402 nan 8.190 nan 0.000 0.486 382 N N 4.045 122.408 118.700 -0.563 0.000 2.602 382 N HA 0.138 4.878 4.740 0.000 0.000 0.238 382 N C 0.520 175.886 175.510 -0.240 0.000 1.084 382 N CA -0.571 52.303 53.050 -0.293 0.000 0.952 382 N CB 0.275 38.670 38.487 -0.152 0.000 1.244 382 N HN 0.748 nan 8.380 nan 0.000 0.512 383 W N 1.531 122.846 121.300 0.024 0.000 2.525 383 W HA -0.022 4.638 4.660 0.000 0.000 0.259 383 W C 1.881 178.427 176.519 0.044 0.000 1.253 383 W CA -0.266 57.101 57.345 0.036 0.000 1.262 383 W CB 0.299 29.760 29.460 0.002 0.000 1.122 383 W HN 0.545 nan 8.180 nan 0.000 0.607 384 E N -0.312 120.016 120.200 0.214 0.000 2.107 384 E HA -0.183 4.167 4.350 0.000 0.000 0.191 384 E C 1.819 178.524 176.600 0.175 0.000 0.982 384 E CA 0.986 57.485 56.400 0.166 0.000 0.809 384 E CB -0.689 29.086 29.700 0.126 0.000 0.756 384 E HN 0.348 nan 8.360 nan 0.000 0.459 385 F N 1.448 121.397 119.950 -0.002 0.000 2.163 385 F HA -0.149 4.378 4.527 0.000 0.000 0.297 385 F C 2.182 177.983 175.800 0.001 0.000 1.094 385 F CA 0.745 58.720 58.000 -0.042 0.000 1.290 385 F CB -0.353 38.561 39.000 -0.143 0.000 1.017 385 F HN -0.234 nan 8.300 nan 0.000 0.483 386 V N 0.728 120.640 119.914 -0.003 0.000 2.332 386 V HA -0.320 3.800 4.120 0.000 0.000 0.248 386 V C 2.772 178.886 176.094 0.033 0.000 1.055 386 V CA 1.789 64.092 62.300 0.006 0.000 1.038 386 V CB -1.761 30.212 31.823 0.250 0.000 0.651 386 V HN 0.464 nan 8.190 nan 0.000 0.450 387 A N -0.178 122.696 122.820 0.090 0.000 1.902 387 A HA -0.237 4.083 4.320 0.000 0.000 0.217 387 A C 2.308 179.904 177.584 0.019 0.000 1.181 387 A CA 1.976 54.056 52.037 0.072 0.000 0.623 387 A CB -0.438 18.616 19.000 0.090 0.000 0.818 387 A HN 0.548 nan 8.150 nan 0.000 0.443 388 K N -0.231 120.159 120.400 -0.016 0.000 2.097 388 K HA -0.122 4.198 4.320 0.000 0.000 0.206 388 K C 1.641 178.203 176.600 -0.062 0.000 1.049 388 K CA 1.346 57.618 56.287 -0.025 0.000 0.933 388 K CB -0.220 32.276 32.500 -0.007 0.000 0.717 388 K HN 0.409 nan 8.250 nan 0.000 0.442 389 N N 1.119 119.721 118.700 -0.163 0.000 2.188 389 N HA -0.145 4.595 4.740 0.000 0.000 0.184 389 N C 1.735 177.256 175.510 0.018 0.000 1.018 389 N CA 0.832 53.828 53.050 -0.089 0.000 0.858 389 N CB -0.168 38.239 38.487 -0.134 0.000 0.989 389 N HN 0.079 nan 8.380 nan 0.000 0.426 390 L N 0.815 122.055 121.223 0.027 0.000 2.109 390 L HA 0.126 4.466 4.340 0.000 0.000 0.207 390 L C 1.927 178.821 176.870 0.040 0.000 1.086 390 L CA 1.163 56.033 54.840 0.051 0.000 0.760 390 L CB -0.542 41.553 42.059 0.061 0.000 0.910 390 L HN 0.078 nan 8.230 nan 0.000 0.437 391 A N -0.336 122.503 122.820 0.032 0.000 2.119 391 A HA 0.380 4.700 4.320 0.000 0.000 0.216 391 A C 1.601 179.205 177.584 0.033 0.000 1.152 391 A CA 0.579 52.635 52.037 0.031 0.000 0.708 391 A CB -0.956 18.062 19.000 0.030 0.000 0.805 391 A HN 0.486 nan 8.150 nan 0.000 0.460 392 A N 0.000 122.842 122.820 0.037 0.000 2.254 392 A HA 0.000 4.320 4.320 0.000 0.000 0.244 392 A CA 0.000 52.064 52.037 0.045 0.000 0.836 392 A CB 0.000 19.035 19.000 0.058 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486