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 2hjv_1_B DATA FIRST_RESID 214 DATA SEQUENCE NIEHAVIQVR EENKFSLLKD VLMTENPDSC IIFCRTKEHV NQLTDELDDL DATA SEQUENCE GYPCDKIHGG MIQEDRFDVM NEFKRGEYRY LVATDVAARG IDIENISLVI DATA SEQUENCE NYDLPLEKES YVHRTGRTGR AGNKGKAISF VTAFEKRFLA DIEEYIGFEI DATA SEQUENCE QKIEA 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 214 N HA 0.000 nan 4.740 nan 0.000 0.220 214 N C 0.000 175.523 175.510 0.022 0.000 1.280 214 N CA 0.000 53.070 53.050 0.034 0.000 0.885 214 N CB 0.000 38.497 38.487 0.016 0.000 1.341 215 I N 0.107 120.699 120.570 0.036 0.000 2.722 215 I HA 0.363 4.533 4.170 0.000 0.000 0.295 215 I C -0.359 175.735 176.117 -0.039 0.000 1.161 215 I CA -0.778 60.493 61.300 -0.048 0.000 1.032 215 I CB 2.558 40.458 38.000 -0.166 0.000 1.244 215 I HN 0.233 nan 8.210 nan 0.000 0.421 216 E N 5.174 125.328 120.200 -0.077 0.000 2.115 216 E HA 0.300 4.650 4.350 0.000 0.000 0.282 216 E C -1.125 175.457 176.600 -0.032 0.000 0.987 216 E CA -0.500 55.902 56.400 0.003 0.000 0.797 216 E CB 0.708 30.415 29.700 0.013 0.000 1.086 216 E HN 0.517 nan 8.360 nan 0.000 0.397 217 H N 2.027 121.182 119.070 0.141 0.000 2.463 217 H HA 0.642 5.198 4.556 0.000 0.000 0.332 217 H C -0.625 174.814 175.328 0.186 0.000 1.127 217 H CA -0.698 55.484 56.048 0.224 0.000 1.238 217 H CB 1.869 31.860 29.762 0.381 0.000 1.478 217 H HN 0.539 nan 8.280 nan 0.000 0.499 218 A N 2.656 125.651 122.820 0.291 0.000 2.549 218 A HA 0.517 4.837 4.320 0.000 0.000 0.297 218 A C -1.200 176.512 177.584 0.214 0.000 1.061 218 A CA -0.563 51.602 52.037 0.214 0.000 0.690 218 A CB 1.672 20.767 19.000 0.158 0.000 1.287 218 A HN 0.419 nan 8.150 nan 0.000 0.402 219 V N 2.493 122.511 119.914 0.173 0.000 2.604 219 V HA 0.564 4.684 4.120 0.000 0.000 0.305 219 V C -0.660 175.517 176.094 0.139 0.000 1.043 219 V CA -0.313 62.085 62.300 0.163 0.000 0.888 219 V CB 1.677 33.569 31.823 0.116 0.000 0.995 219 V HN 0.721 nan 8.190 nan 0.000 0.429 220 I N 4.057 124.725 120.570 0.163 0.000 2.436 220 I HA 0.412 4.582 4.170 0.000 0.000 0.289 220 I C -0.310 175.831 176.117 0.040 0.000 1.010 220 I CA -0.583 60.767 61.300 0.083 0.000 1.098 220 I CB 2.040 40.070 38.000 0.051 0.000 1.266 220 I HN 0.570 nan 8.210 nan 0.000 0.434 221 Q N 4.985 124.786 119.800 0.001 0.000 2.288 221 Q HA 0.572 4.912 4.340 0.000 0.000 0.258 221 Q C -0.786 175.175 176.000 -0.064 0.000 0.957 221 Q CA -0.174 55.621 55.803 -0.014 0.000 0.919 221 Q CB 2.465 31.195 28.738 -0.013 0.000 1.185 221 Q HN 0.478 nan 8.270 nan 0.000 0.408 222 V N 2.699 122.570 119.914 -0.072 0.000 3.120 222 V HA 0.430 4.550 4.120 0.000 0.000 0.303 222 V C -1.416 174.640 176.094 -0.064 0.000 1.238 222 V CA -0.868 61.361 62.300 -0.118 0.000 1.008 222 V CB 2.380 34.039 31.823 -0.272 0.000 1.064 222 V HN 0.795 nan 8.190 nan 0.000 0.434 223 R N 3.200 123.670 120.500 -0.049 0.000 2.531 223 R HA 0.373 4.713 4.340 0.000 0.000 0.273 223 R C 0.885 177.176 176.300 -0.016 0.000 1.070 223 R CA -0.584 55.519 56.100 0.005 0.000 1.112 223 R CB 0.675 30.986 30.300 0.018 0.000 1.049 223 R HN 0.748 nan 8.270 nan 0.000 0.508 224 E N 2.383 122.597 120.200 0.024 0.000 2.086 224 E HA -0.261 4.089 4.350 0.000 0.000 0.200 224 E C 1.666 178.260 176.600 -0.011 0.000 1.012 224 E CA 1.775 58.172 56.400 -0.005 0.000 0.812 224 E CB 0.007 29.725 29.700 0.029 0.000 0.743 224 E HN 0.655 nan 8.360 nan 0.000 0.453 225 E N 0.366 120.574 120.200 0.013 0.000 2.265 225 E HA -0.178 4.172 4.350 0.000 0.000 0.196 225 E C 0.771 177.385 176.600 0.024 0.000 0.996 225 E CA 0.986 57.401 56.400 0.024 0.000 0.832 225 E CB -0.644 29.071 29.700 0.026 0.000 0.756 225 E HN 0.382 nan 8.360 nan 0.000 0.491 226 N N 0.292 118.984 118.700 -0.013 0.000 2.230 226 N HA 0.094 4.834 4.740 0.000 0.000 0.202 226 N C 1.206 176.664 175.510 -0.088 0.000 1.119 226 N CA -0.216 52.813 53.050 -0.035 0.000 0.851 226 N CB 0.375 38.823 38.487 -0.065 0.000 0.990 226 N HN 0.088 nan 8.380 nan 0.000 0.497 227 K N 0.400 120.749 120.400 -0.087 0.000 2.097 227 K HA -0.104 4.216 4.320 0.000 0.000 0.205 227 K C 1.340 178.000 176.600 0.099 0.000 1.050 227 K CA 1.058 57.240 56.287 -0.175 0.000 0.938 227 K CB -0.088 32.187 32.500 -0.375 0.000 0.718 227 K HN 0.137 nan 8.250 nan 0.000 0.442 228 F N 1.846 121.872 119.950 0.127 0.000 2.146 228 F HA -0.171 4.358 4.527 0.003 0.000 0.298 228 F C 2.184 178.021 175.800 0.062 0.000 1.096 228 F CA 1.252 59.351 58.000 0.165 0.000 1.275 228 F CB -0.158 38.907 39.000 0.109 0.000 1.008 228 F HN -0.117 nan 8.300 nan 0.000 0.480 229 S N 0.711 116.421 115.700 0.016 0.000 2.370 229 S HA -0.205 4.265 4.470 0.000 0.000 0.226 229 S C 1.916 176.418 174.600 -0.164 0.000 1.033 229 S CA 1.424 59.575 58.200 -0.080 0.000 1.011 229 S CB -0.793 62.401 63.200 -0.011 0.000 0.852 229 S HN 0.411 nan 8.310 nan 0.000 0.457 230 L N 1.625 122.739 121.223 -0.180 0.000 2.046 230 L HA 0.013 4.353 4.340 0.000 0.000 0.208 230 L C 2.066 178.847 176.870 -0.148 0.000 1.077 230 L CA 1.411 56.104 54.840 -0.244 0.000 0.747 230 L CB -0.756 40.989 42.059 -0.523 0.000 0.896 230 L HN 0.275 nan 8.230 nan 0.000 0.432 231 L N -0.336 120.848 121.223 -0.065 0.000 2.042 231 L HA -0.228 4.112 4.340 0.000 0.000 0.210 231 L C 2.464 179.218 176.870 -0.193 0.000 1.076 231 L CA 1.860 56.732 54.840 0.054 0.000 0.749 231 L CB -0.655 41.460 42.059 0.092 0.000 0.893 231 L HN 0.258 nan 8.230 nan 0.000 0.432 232 K N -0.522 119.643 120.400 -0.391 0.000 2.063 232 K HA -0.172 4.148 4.320 0.000 0.000 0.208 232 K C 1.803 178.337 176.600 -0.110 0.000 1.048 232 K CA 1.629 57.723 56.287 -0.321 0.000 0.928 232 K CB -0.307 32.011 32.500 -0.303 0.000 0.713 232 K HN 0.396 nan 8.250 nan 0.000 0.442 233 D N 0.410 120.760 120.400 -0.084 0.000 2.097 233 D HA -0.132 4.508 4.640 0.000 0.000 0.195 233 D C 2.011 178.319 176.300 0.012 0.000 0.989 233 D CA 1.007 54.993 54.000 -0.024 0.000 0.827 233 D CB -0.318 40.462 40.800 -0.034 0.000 0.966 233 D HN -0.062 nan 8.370 nan 0.000 0.456 234 V N 1.049 120.980 119.914 0.029 0.000 2.287 234 V HA -0.236 3.884 4.120 0.000 0.000 0.248 234 V C 2.484 178.626 176.094 0.079 0.000 1.053 234 V CA 1.166 63.515 62.300 0.082 0.000 1.027 234 V CB -0.400 31.526 31.823 0.172 0.000 0.646 234 V HN 0.114 nan 8.190 nan 0.000 0.447 235 L N -1.075 120.179 121.223 0.052 0.000 2.083 235 L HA -0.168 4.172 4.340 0.000 0.000 0.209 235 L C 2.299 179.249 176.870 0.133 0.000 1.083 235 L CA 2.006 56.904 54.840 0.097 0.000 0.752 235 L CB -0.851 41.203 42.059 -0.009 0.000 0.899 235 L HN 0.332 nan 8.230 nan 0.000 0.433 236 M N -1.314 118.346 119.600 0.100 0.000 2.099 236 M HA -0.209 4.271 4.480 0.000 0.000 0.262 236 M C 2.098 178.445 176.300 0.078 0.000 1.067 236 M CA 1.936 57.295 55.300 0.098 0.000 1.124 236 M CB -0.164 32.479 32.600 0.071 0.000 1.353 236 M HN 0.225 nan 8.290 nan 0.000 0.410 237 T N 0.624 115.217 114.554 0.065 0.000 2.777 237 T HA -0.082 4.268 4.350 0.000 0.000 0.266 237 T C 1.599 176.336 174.700 0.062 0.000 1.040 237 T CA 1.331 63.465 62.100 0.056 0.000 1.141 237 T CB -0.181 68.716 68.868 0.049 0.000 0.868 237 T HN 0.421 nan 8.240 nan 0.000 0.444 238 E N 1.043 121.289 120.200 0.075 0.000 2.230 238 E HA 0.034 4.384 4.350 0.000 0.000 0.192 238 E C 0.854 177.501 176.600 0.079 0.000 0.987 238 E CA 0.011 56.455 56.400 0.074 0.000 0.841 238 E CB -0.537 29.212 29.700 0.083 0.000 0.783 238 E HN 0.374 nan 8.360 nan 0.000 0.481 239 N N 1.668 120.430 118.700 0.104 0.000 2.700 239 N HA -0.119 4.621 4.740 0.000 0.000 0.265 239 N C -2.438 173.123 175.510 0.084 0.000 0.975 239 N CA 0.245 53.363 53.050 0.113 0.000 0.800 239 N CB -0.495 38.042 38.487 0.083 0.000 0.908 239 N HN 0.102 nan 8.380 nan 0.000 0.551 240 P HA 0.119 nan 4.420 nan 0.000 0.271 240 P C 0.119 177.403 177.300 -0.027 0.000 1.218 240 P CA -0.133 62.987 63.100 0.035 0.000 0.780 240 P CB 0.802 32.535 31.700 0.055 0.000 0.901 241 D N 0.240 120.610 120.400 -0.051 0.000 2.149 241 D HA -0.046 4.594 4.640 0.000 0.000 0.201 241 D C 0.778 176.981 176.300 -0.161 0.000 0.972 241 D CA 1.447 55.392 54.000 -0.093 0.000 0.835 241 D CB 0.076 40.825 40.800 -0.086 0.000 0.966 241 D HN 0.532 nan 8.370 nan 0.000 0.476 242 S N -1.308 114.306 115.700 -0.143 0.000 2.546 242 S HA 0.587 5.057 4.470 0.000 0.000 0.274 242 S C -0.904 173.696 174.600 0.000 0.000 1.121 242 S CA -1.062 57.049 58.200 -0.148 0.000 0.887 242 S CB 2.226 65.256 63.200 -0.283 0.000 1.094 242 S HN 0.198 nan 8.310 nan 0.000 0.474 243 C N 3.310 122.696 119.300 0.142 0.000 2.891 243 C HA 0.705 5.165 4.460 0.000 0.000 0.342 243 C C -1.595 173.485 174.990 0.149 0.000 1.126 243 C CA -0.610 58.503 59.018 0.158 0.000 1.322 243 C CB -0.118 27.710 27.740 0.147 0.000 1.763 243 C HN 0.990 nan 8.230 nan 0.000 0.491 244 I N 5.790 126.372 120.570 0.021 0.000 2.433 244 I HA 0.497 4.667 4.170 0.000 0.000 0.292 244 I C -0.492 175.462 176.117 -0.272 0.000 1.001 244 I CA -0.531 60.611 61.300 -0.263 0.000 1.119 244 I CB 1.675 39.468 38.000 -0.345 0.000 1.289 244 I HN 0.526 nan 8.210 nan 0.000 0.438 245 I N 6.121 126.481 120.570 -0.351 0.000 2.382 245 I HA 0.327 4.498 4.170 0.000 0.000 0.285 245 I C -0.778 175.151 176.117 -0.313 0.000 1.007 245 I CA -0.371 60.791 61.300 -0.231 0.000 1.142 245 I CB 1.020 38.924 38.000 -0.160 0.000 1.289 245 I HN 0.328 nan 8.210 nan 0.000 0.453 246 F N 4.866 124.804 119.950 -0.021 0.000 2.404 246 F HA 0.428 4.955 4.527 -0.000 0.000 0.345 246 F C 0.443 176.278 175.800 0.058 0.000 1.110 246 F CA -0.229 57.776 58.000 0.008 0.000 1.130 246 F CB 1.068 40.075 39.000 0.011 0.000 1.129 246 F HN 0.395 nan 8.300 nan 0.000 0.500 247 C N 3.055 122.507 119.300 0.254 0.000 2.719 247 C HA 0.420 4.880 4.460 0.000 0.000 0.327 247 C C 1.699 176.816 174.990 0.213 0.000 1.238 247 C CA -0.906 58.259 59.018 0.245 0.000 1.727 247 C CB 2.109 29.966 27.740 0.195 0.000 2.256 247 C HN 0.978 nan 8.230 nan 0.000 0.489 248 R N 0.278 120.906 120.500 0.212 0.000 2.075 248 R HA 0.011 4.351 4.340 0.000 0.000 0.226 248 R C 0.726 177.040 176.300 0.023 0.000 1.114 248 R CA 1.511 57.667 56.100 0.094 0.000 0.972 248 R CB 0.002 30.338 30.300 0.060 0.000 0.869 248 R HN 0.922 nan 8.270 nan 0.000 0.437 249 T N -2.301 112.238 114.554 -0.025 0.000 2.924 249 T HA 0.228 4.578 4.350 0.000 0.000 0.291 249 T C 0.613 175.268 174.700 -0.076 0.000 1.045 249 T CA -0.923 61.109 62.100 -0.113 0.000 1.015 249 T CB 2.116 70.810 68.868 -0.290 0.000 1.103 249 T HN 0.236 nan 8.240 nan 0.000 0.496 250 K N 0.787 121.107 120.400 -0.134 0.000 2.209 250 K HA -0.112 4.208 4.320 0.000 0.000 0.204 250 K C 1.785 178.273 176.600 -0.187 0.000 1.048 250 K CA 1.398 57.545 56.287 -0.232 0.000 0.940 250 K CB -0.088 32.069 32.500 -0.571 0.000 0.729 250 K HN 0.766 nan 8.250 nan 0.000 0.451 251 E N 0.470 120.579 120.200 -0.152 0.000 2.106 251 E HA -0.206 4.144 4.350 0.000 0.000 0.192 251 E C 1.662 178.290 176.600 0.046 0.000 0.984 251 E CA 0.886 57.236 56.400 -0.083 0.000 0.806 251 E CB 0.051 29.692 29.700 -0.098 0.000 0.750 251 E HN 0.441 nan 8.360 nan 0.000 0.458 252 H N -0.184 118.867 119.070 -0.033 0.000 2.357 252 H HA -0.069 4.486 4.556 -0.001 0.000 0.301 252 H C 2.221 177.512 175.328 -0.061 0.000 1.082 252 H CA 1.347 57.389 56.048 -0.009 0.000 1.342 252 H CB -0.412 29.383 29.762 0.054 0.000 1.389 252 H HN 0.058 nan 8.280 nan 0.000 0.511 253 V N 1.499 121.463 119.914 0.083 0.000 2.295 253 V HA -0.262 3.858 4.120 0.000 0.000 0.246 253 V C 2.161 178.252 176.094 -0.006 0.000 1.049 253 V CA 1.903 64.213 62.300 0.016 0.000 1.024 253 V CB -0.334 31.529 31.823 0.066 0.000 0.648 253 V HN 0.466 nan 8.190 nan 0.000 0.447 254 N N -0.059 118.646 118.700 0.009 0.000 2.084 254 N HA -0.220 4.520 4.740 0.000 0.000 0.190 254 N C 1.913 177.401 175.510 -0.037 0.000 1.030 254 N CA 1.801 54.850 53.050 -0.002 0.000 0.849 254 N CB -0.465 38.015 38.487 -0.010 0.000 1.012 254 N HN 0.638 nan 8.380 nan 0.000 0.423 255 Q N 0.266 120.045 119.800 -0.035 0.000 2.050 255 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 255 Q C 2.047 177.967 176.000 -0.134 0.000 0.980 255 Q CA 1.113 56.876 55.803 -0.067 0.000 0.840 255 Q CB -0.140 28.582 28.738 -0.026 0.000 0.898 255 Q HN 0.225 nan 8.270 nan 0.000 0.424 256 L N 0.608 121.741 121.223 -0.150 0.000 2.046 256 L HA -0.127 4.213 4.340 0.000 0.000 0.208 256 L C 2.155 178.929 176.870 -0.160 0.000 1.077 256 L CA 2.175 56.886 54.840 -0.215 0.000 0.747 256 L CB -0.819 41.035 42.059 -0.341 0.000 0.896 256 L HN 0.192 nan 8.230 nan 0.000 0.432 257 T N -0.499 113.981 114.554 -0.123 0.000 2.746 257 T HA -0.170 4.180 4.350 0.000 0.000 0.267 257 T C 1.480 176.131 174.700 -0.082 0.000 1.039 257 T CA 1.591 63.634 62.100 -0.096 0.000 1.142 257 T CB -0.382 68.437 68.868 -0.082 0.000 0.866 257 T HN 0.373 nan 8.240 nan 0.000 0.444 258 D N 0.947 121.293 120.400 -0.091 0.000 2.117 258 D HA -0.059 4.581 4.640 0.000 0.000 0.197 258 D C 2.256 178.489 176.300 -0.111 0.000 0.987 258 D CA 0.985 54.934 54.000 -0.085 0.000 0.829 258 D CB -0.237 40.514 40.800 -0.083 0.000 0.961 258 D HN 0.516 nan 8.370 nan 0.000 0.460 259 E N 0.045 120.119 120.200 -0.209 0.000 2.047 259 E HA -0.087 4.263 4.350 0.000 0.000 0.191 259 E C 2.362 178.897 176.600 -0.107 0.000 0.987 259 E CA 0.375 56.558 56.400 -0.363 0.000 0.799 259 E CB -0.047 29.094 29.700 -0.932 0.000 0.752 259 E HN 0.235 nan 8.360 nan 0.000 0.449 260 L N 1.283 122.516 121.223 0.016 0.000 2.017 260 L HA -0.214 4.126 4.340 0.000 0.000 0.208 260 L C 2.559 179.542 176.870 0.189 0.000 1.073 260 L CA 1.265 56.194 54.840 0.147 0.000 0.745 260 L CB -0.444 41.601 42.059 -0.024 0.000 0.894 260 L HN 0.252 nan 8.230 nan 0.000 0.432 261 D N 0.632 121.078 120.400 0.076 0.000 2.144 261 D HA -0.229 4.411 4.640 0.000 0.000 0.199 261 D C 1.345 177.687 176.300 0.070 0.000 0.984 261 D CA 1.758 55.800 54.000 0.069 0.000 0.834 261 D CB 0.028 40.834 40.800 0.011 0.000 0.955 261 D HN 0.572 nan 8.370 nan 0.000 0.465 262 D N -0.236 120.194 120.400 0.050 0.000 2.347 262 D HA -0.078 4.562 4.640 0.000 0.000 0.215 262 D C 2.057 178.405 176.300 0.079 0.000 0.976 262 D CA 0.265 54.289 54.000 0.040 0.000 0.884 262 D CB -0.441 40.359 40.800 0.001 0.000 0.915 262 D HN 0.293 nan 8.370 nan 0.000 0.526 263 L N -0.580 120.742 121.223 0.166 0.000 2.607 263 L HA 0.321 4.662 4.340 0.000 0.000 0.228 263 L C 1.284 178.183 176.870 0.048 0.000 1.123 263 L CA 0.459 55.418 54.840 0.198 0.000 0.890 263 L CB 0.150 42.479 42.059 0.450 0.000 1.103 263 L HN 0.418 nan 8.230 nan 0.000 0.468 264 G N -0.738 108.088 108.800 0.044 0.000 2.134 264 G HA2 -0.293 3.667 3.960 0.000 0.000 0.209 264 G HA3 -0.293 3.667 3.960 0.000 0.000 0.209 264 G C -0.297 174.527 174.900 -0.126 0.000 0.993 264 G CA -0.545 44.513 45.100 -0.070 0.000 0.669 264 G HN 0.254 nan 8.290 nan 0.000 0.519 265 Y N 0.640 120.958 120.300 0.031 0.000 2.595 265 Y HA 0.480 5.030 4.550 -0.001 0.000 0.336 265 Y C -1.992 173.970 175.900 0.102 0.000 0.996 265 Y CA -2.607 55.519 58.100 0.043 0.000 1.260 265 Y CB 1.183 39.541 38.460 -0.169 0.000 1.108 265 Y HN -0.016 nan 8.280 nan 0.000 0.509 266 P HA 0.052 nan 4.420 nan 0.000 0.264 266 P C -0.501 176.969 177.300 0.284 0.000 1.193 266 P CA 0.136 63.365 63.100 0.216 0.000 0.763 266 P CB 0.461 32.283 31.700 0.204 0.000 0.810 267 C N 0.960 120.301 119.300 0.069 0.000 3.293 267 C HA 0.829 5.290 4.460 0.000 0.000 0.362 267 C C -1.341 173.347 174.990 -0.503 0.000 1.539 267 C CA -0.530 58.446 59.018 -0.071 0.000 1.201 267 C CB 2.036 29.813 27.740 0.062 0.000 1.770 267 C HN 0.432 nan 8.230 nan 0.000 0.440 268 D N -0.486 119.539 120.400 -0.625 0.000 2.677 268 D HA 0.663 5.303 4.640 0.000 0.000 0.298 268 D C -1.652 174.474 176.300 -0.290 0.000 1.250 268 D CA -0.180 53.489 54.000 -0.550 0.000 0.888 268 D CB 2.366 42.657 40.800 -0.848 0.000 1.397 268 D HN 0.944 nan 8.370 nan 0.000 0.461 269 K N -0.125 120.155 120.400 -0.200 0.000 2.509 269 K HA 0.783 5.103 4.320 0.000 0.000 0.266 269 K C -0.854 175.669 176.600 -0.128 0.000 0.987 269 K CA -0.913 55.291 56.287 -0.140 0.000 0.868 269 K CB 2.051 34.499 32.500 -0.086 0.000 1.421 269 K HN 0.461 nan 8.250 nan 0.000 0.444 270 I N -1.778 118.727 120.570 -0.108 0.000 2.722 270 I HA 0.583 4.753 4.170 0.000 0.000 0.295 270 I C -1.023 175.071 176.117 -0.038 0.000 1.161 270 I CA -0.695 60.533 61.300 -0.120 0.000 1.032 270 I CB 2.315 40.286 38.000 -0.048 0.000 1.244 270 I HN 0.942 nan 8.210 nan 0.000 0.421 271 H N 1.791 120.862 119.070 0.002 0.000 2.981 271 H HA 0.356 4.913 4.556 0.001 0.000 0.327 271 H C 0.154 175.490 175.328 0.013 0.000 1.342 271 H CA -0.599 55.454 56.048 0.009 0.000 1.123 271 H CB 1.766 31.526 29.762 -0.004 0.000 1.851 271 H HN 0.741 nan 8.280 nan 0.000 0.531 272 G N -0.378 108.584 108.800 0.271 0.000 2.501 272 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 272 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 272 G C 1.343 176.359 174.900 0.194 0.000 1.114 272 G CA 0.671 45.873 45.100 0.170 0.000 0.757 272 G HN 0.760 nan 8.290 nan 0.000 0.559 273 G N -0.133 108.932 108.800 0.442 0.000 2.650 273 G HA2 0.190 4.150 3.960 0.000 0.000 0.214 273 G HA3 0.190 4.150 3.960 0.000 0.000 0.214 273 G C 0.759 175.734 174.900 0.124 0.000 1.136 273 G CA -0.228 45.036 45.100 0.273 0.000 0.789 273 G HN 0.412 nan 8.290 nan 0.000 0.536 274 M N 1.272 120.868 119.600 -0.008 0.000 2.249 274 M HA 0.372 4.852 4.480 0.000 0.000 0.351 274 M C 0.491 176.750 176.300 -0.068 0.000 1.180 274 M CA -0.639 54.599 55.300 -0.102 0.000 1.127 274 M CB 1.834 34.296 32.600 -0.230 0.000 1.546 274 M HN 0.177 nan 8.290 nan 0.000 0.461 275 I N -0.362 120.163 120.570 -0.075 0.000 2.882 275 I HA 0.066 4.236 4.170 0.000 0.000 0.286 275 I C 1.145 177.167 176.117 -0.158 0.000 1.139 275 I CA -0.526 60.716 61.300 -0.097 0.000 1.379 275 I CB 0.506 38.453 38.000 -0.089 0.000 1.410 275 I HN 0.841 nan 8.210 nan 0.000 0.594 276 Q N 2.338 121.995 119.800 -0.237 0.000 2.062 276 Q HA -0.289 4.051 4.340 0.000 0.000 0.209 276 Q C 1.938 177.551 176.000 -0.644 0.000 0.996 276 Q CA 3.016 58.523 55.803 -0.494 0.000 0.859 276 Q CB -0.159 28.223 28.738 -0.594 0.000 0.920 276 Q HN 0.915 nan 8.270 nan 0.000 0.415 277 E N -0.701 119.254 120.200 -0.408 0.000 2.150 277 E HA -0.207 4.143 4.350 0.000 0.000 0.193 277 E C 1.263 177.818 176.600 -0.075 0.000 0.985 277 E CA 1.262 57.517 56.400 -0.243 0.000 0.814 277 E CB -0.145 29.480 29.700 -0.125 0.000 0.752 277 E HN 0.402 nan 8.360 nan 0.000 0.466 278 D N 1.304 121.656 120.400 -0.080 0.000 2.117 278 D HA -0.082 4.558 4.640 0.000 0.000 0.198 278 D C 2.053 178.362 176.300 0.016 0.000 0.982 278 D CA 0.869 54.852 54.000 -0.027 0.000 0.828 278 D CB -0.147 40.620 40.800 -0.054 0.000 0.967 278 D HN 0.209 nan 8.370 nan 0.000 0.464 279 R N -0.217 120.287 120.500 0.007 0.000 2.081 279 R HA -0.095 4.246 4.340 0.000 0.000 0.235 279 R C 2.323 178.798 176.300 0.292 0.000 1.131 279 R CA 0.870 57.034 56.100 0.107 0.000 0.960 279 R CB -0.259 30.110 30.300 0.115 0.000 0.856 279 R HN 0.135 nan 8.270 nan 0.000 0.436 280 F N 1.421 121.376 119.950 0.010 0.000 2.134 280 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 280 F C 2.042 177.862 175.800 0.032 0.000 1.097 280 F CA 0.966 58.979 58.000 0.022 0.000 1.264 280 F CB -0.826 38.183 39.000 0.016 0.000 1.001 280 F HN -0.011 nan 8.300 nan 0.000 0.479 281 D N 0.091 120.628 120.400 0.229 0.000 2.097 281 D HA -0.131 4.509 4.640 0.000 0.000 0.195 281 D C 2.576 178.962 176.300 0.143 0.000 0.989 281 D CA 1.186 55.273 54.000 0.145 0.000 0.827 281 D CB -0.587 40.271 40.800 0.098 0.000 0.966 281 D HN 0.086 nan 8.370 nan 0.000 0.456 282 V N 1.152 121.152 119.914 0.143 0.000 2.295 282 V HA -0.253 3.867 4.120 0.000 0.000 0.246 282 V C 2.579 178.807 176.094 0.223 0.000 1.049 282 V CA 1.414 63.819 62.300 0.175 0.000 1.024 282 V CB -0.400 31.484 31.823 0.102 0.000 0.648 282 V HN 0.212 nan 8.190 nan 0.000 0.447 283 M N -0.233 119.471 119.600 0.173 0.000 2.159 283 M HA -0.150 4.330 4.480 0.000 0.000 0.263 283 M C 2.130 178.521 176.300 0.152 0.000 1.063 283 M CA 1.501 56.904 55.300 0.171 0.000 1.110 283 M CB -0.568 32.095 32.600 0.106 0.000 1.374 283 M HN 0.393 nan 8.290 nan 0.000 0.411 284 N N 0.418 119.178 118.700 0.099 0.000 2.188 284 N HA -0.135 4.605 4.740 0.000 0.000 0.184 284 N C 1.463 176.988 175.510 0.026 0.000 1.018 284 N CA 1.281 54.358 53.050 0.044 0.000 0.858 284 N CB -0.214 38.297 38.487 0.040 0.000 0.989 284 N HN 0.466 nan 8.380 nan 0.000 0.426 285 E N -0.195 120.047 120.200 0.069 0.000 2.106 285 E HA -0.134 4.216 4.350 0.000 0.000 0.192 285 E C 1.561 178.069 176.600 -0.153 0.000 0.984 285 E CA 0.564 56.976 56.400 0.020 0.000 0.806 285 E CB -0.153 29.641 29.700 0.157 0.000 0.750 285 E HN 0.253 nan 8.360 nan 0.000 0.458 286 F N 2.033 121.798 119.950 -0.307 0.000 2.134 286 F HA -0.143 4.385 4.527 0.001 0.000 0.299 286 F C 1.703 177.318 175.800 -0.309 0.000 1.097 286 F CA 1.450 59.138 58.000 -0.519 0.000 1.264 286 F CB 0.054 38.930 39.000 -0.208 0.000 1.001 286 F HN -0.209 nan 8.300 nan 0.000 0.479 287 K N -0.194 120.059 120.400 -0.244 0.000 2.211 287 K HA -0.082 4.239 4.320 0.000 0.000 0.203 287 K C 2.033 178.468 176.600 -0.275 0.000 1.050 287 K CA 0.969 57.077 56.287 -0.298 0.000 0.945 287 K CB -0.151 32.273 32.500 -0.128 0.000 0.732 287 K HN 0.254 nan 8.250 nan 0.000 0.451 288 R N -0.310 120.058 120.500 -0.219 0.000 2.275 288 R HA -0.001 4.339 4.340 0.000 0.000 0.199 288 R C 0.850 177.024 176.300 -0.210 0.000 0.989 288 R CA 0.739 56.736 56.100 -0.173 0.000 1.016 288 R CB 0.336 30.572 30.300 -0.108 0.000 0.918 288 R HN 0.402 nan 8.270 nan 0.000 0.473 289 G N 1.401 110.008 108.800 -0.322 0.000 2.137 289 G HA2 -0.232 3.729 3.960 0.000 0.000 0.237 289 G HA3 -0.232 3.729 3.960 0.000 0.000 0.237 289 G C 0.582 175.343 174.900 -0.232 0.000 1.002 289 G CA 0.196 45.113 45.100 -0.305 0.000 0.702 289 G HN 0.255 nan 8.290 nan 0.000 0.515 290 E N -1.163 118.881 120.200 -0.260 0.000 2.204 290 E HA 0.008 4.359 4.350 0.000 0.000 0.195 290 E C 0.916 177.535 176.600 0.032 0.000 0.990 290 E CA 1.826 58.171 56.400 -0.091 0.000 0.821 290 E CB -0.146 29.558 29.700 0.008 0.000 0.750 290 E HN 0.998 nan 8.360 nan 0.000 0.477 291 Y N -3.897 116.444 120.300 0.069 0.000 2.624 291 Y HA 0.501 5.051 4.550 0.001 0.000 0.334 291 Y C 0.664 176.620 175.900 0.093 0.000 1.155 291 Y CA -1.161 56.999 58.100 0.100 0.000 1.046 291 Y CB 0.588 39.134 38.460 0.144 0.000 1.316 291 Y HN -0.400 nan 8.280 nan 0.000 0.457 292 R N -0.048 120.545 120.500 0.156 0.000 2.210 292 R HA 0.174 4.514 4.340 0.000 0.000 0.203 292 R C -0.986 175.198 176.300 -0.193 0.000 1.010 292 R CA 0.517 56.510 56.100 -0.178 0.000 1.008 292 R CB 0.146 30.125 30.300 -0.535 0.000 0.923 292 R HN 0.634 nan 8.270 nan 0.000 0.469 293 Y N 0.442 121.012 120.300 0.450 0.000 2.350 293 Y HA 0.378 4.929 4.550 0.002 0.000 0.338 293 Y C -0.557 175.408 175.900 0.107 0.000 0.961 293 Y CA -1.378 56.867 58.100 0.240 0.000 1.100 293 Y CB 1.579 40.100 38.460 0.103 0.000 1.179 293 Y HN -0.175 nan 8.280 nan 0.000 0.454 294 L N 4.470 125.595 121.223 -0.163 0.000 2.325 294 L HA 0.751 5.091 4.340 0.000 0.000 0.281 294 L C -1.315 175.341 176.870 -0.356 0.000 1.004 294 L CA -0.730 53.857 54.840 -0.421 0.000 0.823 294 L CB 1.333 42.674 42.059 -1.198 0.000 1.236 294 L HN 0.452 nan 8.230 nan 0.000 0.415 295 V N 5.217 124.977 119.914 -0.257 0.000 2.394 295 V HA 0.938 5.058 4.120 0.000 0.000 0.282 295 V C 0.276 176.233 176.094 -0.229 0.000 1.031 295 V CA 0.091 62.247 62.300 -0.240 0.000 0.881 295 V CB 0.733 32.454 31.823 -0.170 0.000 0.982 295 V HN 1.025 nan 8.190 nan 0.000 0.451 296 A N 3.584 126.241 122.820 -0.271 0.000 2.593 296 A HA 0.971 5.292 4.320 0.000 0.000 0.290 296 A C -0.239 177.377 177.584 0.053 0.000 1.126 296 A CA -0.273 51.673 52.037 -0.151 0.000 0.695 296 A CB 2.159 21.000 19.000 -0.265 0.000 1.290 296 A HN 0.855 nan 8.150 nan 0.000 0.414 297 T N -2.080 112.579 114.554 0.175 0.000 2.932 297 T HA 0.491 4.841 4.350 0.000 0.000 0.289 297 T C -0.108 174.776 174.700 0.308 0.000 1.039 297 T CA -0.340 61.910 62.100 0.250 0.000 1.024 297 T CB 1.425 70.387 68.868 0.157 0.000 1.090 297 T HN 0.406 nan 8.240 nan 0.000 0.496 298 D N 0.740 121.273 120.400 0.222 0.000 2.123 298 D HA -0.106 4.534 4.640 0.000 0.000 0.196 298 D C 2.258 178.626 176.300 0.113 0.000 0.992 298 D CA 0.914 54.984 54.000 0.117 0.000 0.833 298 D CB -0.209 40.595 40.800 0.007 0.000 0.954 298 D HN 0.358 nan 8.370 nan 0.000 0.455 299 V N 1.454 121.426 119.914 0.098 0.000 2.343 299 V HA -0.223 3.897 4.120 0.000 0.000 0.247 299 V C 2.461 178.616 176.094 0.102 0.000 1.051 299 V CA 1.832 64.182 62.300 0.083 0.000 1.036 299 V CB -0.600 31.263 31.823 0.068 0.000 0.654 299 V HN 0.193 nan 8.190 nan 0.000 0.451 300 A N -0.530 122.363 122.820 0.121 0.000 2.067 300 A HA 0.180 4.500 4.320 0.000 0.000 0.217 300 A C 2.165 179.831 177.584 0.137 0.000 1.156 300 A CA 1.276 53.383 52.037 0.117 0.000 0.683 300 A CB -0.382 18.677 19.000 0.098 0.000 0.808 300 A HN 0.551 nan 8.150 nan 0.000 0.455 301 A N -0.470 122.447 122.820 0.161 0.000 2.238 301 A HA 0.203 4.523 4.320 0.000 0.000 0.208 301 A C 1.171 178.829 177.584 0.123 0.000 1.177 301 A CA -0.254 51.882 52.037 0.165 0.000 0.804 301 A CB -0.150 19.023 19.000 0.288 0.000 0.823 301 A HN 0.484 nan 8.150 nan 0.000 0.482 302 R N -1.540 119.029 120.500 0.115 0.000 2.582 302 R HA 0.433 4.773 4.340 0.000 0.000 0.271 302 R C 1.289 177.656 176.300 0.112 0.000 1.078 302 R CA 0.792 56.940 56.100 0.080 0.000 1.127 302 R CB 0.443 30.783 30.300 0.067 0.000 1.038 302 R HN 0.473 nan 8.270 nan 0.000 0.500 303 G N 1.491 110.312 108.800 0.035 0.000 2.279 303 G HA2 -0.233 3.727 3.960 0.000 0.000 0.223 303 G HA3 -0.233 3.727 3.960 0.000 0.000 0.223 303 G C 0.093 174.799 174.900 -0.323 0.000 1.015 303 G CA -0.487 44.600 45.100 -0.021 0.000 0.621 303 G HN 0.480 nan 8.290 nan 0.000 0.506 304 I N 1.580 121.979 120.570 -0.285 0.000 2.466 304 I HA 0.354 4.524 4.170 0.000 0.000 0.289 304 I C -0.956 175.089 176.117 -0.121 0.000 1.026 304 I CA -0.777 60.342 61.300 -0.300 0.000 1.078 304 I CB 1.967 39.743 38.000 -0.373 0.000 1.249 304 I HN 0.131 nan 8.210 nan 0.000 0.429 305 D N 7.099 127.440 120.400 -0.098 0.000 2.348 305 D HA 0.410 5.050 4.640 0.000 0.000 0.253 305 D C -0.750 175.541 176.300 -0.015 0.000 1.161 305 D CA 0.270 54.245 54.000 -0.041 0.000 0.876 305 D CB 0.769 41.545 40.800 -0.040 0.000 1.160 305 D HN 0.264 nan 8.370 nan 0.000 0.459 306 I N 4.123 124.709 120.570 0.027 0.000 2.418 306 I HA 0.325 4.495 4.170 0.000 0.000 0.287 306 I C -0.298 175.850 176.117 0.052 0.000 1.008 306 I CA -0.783 60.552 61.300 0.058 0.000 1.104 306 I CB 1.541 39.622 38.000 0.135 0.000 1.264 306 I HN 0.408 nan 8.210 nan 0.000 0.438 307 E N 6.057 126.271 120.200 0.022 0.000 2.383 307 E HA 0.306 4.656 4.350 0.000 0.000 0.275 307 E C -0.473 176.123 176.600 -0.006 0.000 0.918 307 E CA -0.893 55.516 56.400 0.016 0.000 0.764 307 E CB 1.554 31.258 29.700 0.005 0.000 1.252 307 E HN 0.542 nan 8.360 nan 0.000 0.449 308 N N 0.446 119.145 118.700 -0.001 0.000 2.776 308 N HA -0.119 4.621 4.740 0.000 0.000 0.249 308 N C -0.803 174.690 175.510 -0.029 0.000 1.111 308 N CA 0.506 53.546 53.050 -0.018 0.000 0.711 308 N CB -1.113 37.355 38.487 -0.032 0.000 1.065 308 N HN 0.528 nan 8.380 nan 0.000 0.556 309 I N 0.354 120.922 120.570 -0.003 0.000 2.779 309 I HA 0.025 4.195 4.170 0.000 0.000 0.285 309 I C 1.910 178.028 176.117 0.001 0.000 1.134 309 I CA 0.311 61.612 61.300 0.001 0.000 1.398 309 I CB 0.732 38.788 38.000 0.095 0.000 1.404 309 I HN 0.124 nan 8.210 nan 0.000 0.587 310 S N 4.022 119.715 115.700 -0.011 0.000 2.368 310 S HA -0.041 4.429 4.470 0.000 0.000 0.224 310 S C 0.448 175.057 174.600 0.015 0.000 1.029 310 S CA 0.738 58.934 58.200 -0.006 0.000 0.988 310 S CB -0.114 63.077 63.200 -0.016 0.000 0.838 310 S HN 0.525 nan 8.310 nan 0.000 0.462 311 L N 0.885 122.130 121.223 0.036 0.000 2.464 311 L HA 0.607 4.947 4.340 0.000 0.000 0.266 311 L C -1.533 175.373 176.870 0.059 0.000 0.965 311 L CA -0.532 54.335 54.840 0.045 0.000 0.833 311 L CB 2.051 44.147 42.059 0.061 0.000 1.296 311 L HN -0.115 nan 8.230 nan 0.000 0.405 312 V N 6.122 126.065 119.914 0.049 0.000 2.417 312 V HA 0.558 4.678 4.120 0.000 0.000 0.291 312 V C -0.188 175.938 176.094 0.053 0.000 1.024 312 V CA -0.325 62.022 62.300 0.078 0.000 0.861 312 V CB 1.713 33.593 31.823 0.095 0.000 0.985 312 V HN 0.623 nan 8.190 nan 0.000 0.436 313 I N 4.656 125.251 120.570 0.041 0.000 2.389 313 I HA 0.423 4.593 4.170 0.000 0.000 0.288 313 I C -0.271 175.838 176.117 -0.014 0.000 0.999 313 I CA -0.525 60.741 61.300 -0.057 0.000 1.129 313 I CB 1.771 39.687 38.000 -0.141 0.000 1.288 313 I HN 0.499 nan 8.210 nan 0.000 0.444 314 N N 5.938 124.607 118.700 -0.051 0.000 2.645 314 N HA 0.062 4.802 4.740 0.000 0.000 0.233 314 N C 0.528 175.972 175.510 -0.109 0.000 1.058 314 N CA -0.155 52.922 53.050 0.044 0.000 0.942 314 N CB 0.700 39.257 38.487 0.117 0.000 1.210 314 N HN 0.583 nan 8.380 nan 0.000 0.512 315 Y N 1.311 121.487 120.300 -0.206 0.000 2.224 315 Y HA -0.125 4.423 4.550 -0.002 0.000 0.289 315 Y C -0.017 175.906 175.900 0.038 0.000 1.146 315 Y CA 1.326 59.310 58.100 -0.194 0.000 1.182 315 Y CB 0.463 38.884 38.460 -0.066 0.000 0.983 315 Y HN 0.314 nan 8.280 nan 0.000 0.524 316 D N -0.254 120.263 120.400 0.195 0.000 2.481 316 D HA 0.260 4.900 4.640 0.000 0.000 0.244 316 D C -0.879 175.483 176.300 0.103 0.000 1.057 316 D CA -0.465 53.623 54.000 0.148 0.000 0.848 316 D CB 1.980 42.908 40.800 0.212 0.000 1.388 316 D HN 0.009 nan 8.370 nan 0.000 0.475 317 L N 2.904 124.164 121.223 0.062 0.000 2.426 317 L HA 0.213 4.554 4.340 0.000 0.000 0.271 317 L C -1.745 175.101 176.870 -0.039 0.000 1.169 317 L CA -1.205 53.660 54.840 0.041 0.000 0.836 317 L CB 0.690 42.770 42.059 0.035 0.000 1.112 317 L HN 0.124 nan 8.230 nan 0.000 0.465 318 P HA 0.050 nan 4.420 nan 0.000 0.272 318 P C 0.255 177.445 177.300 -0.183 0.000 1.223 318 P CA -0.375 62.686 63.100 -0.065 0.000 0.784 318 P CB 0.994 32.687 31.700 -0.012 0.000 0.923 319 L N -0.019 121.076 121.223 -0.212 0.000 2.418 319 L HA 0.082 4.422 4.340 0.000 0.000 0.218 319 L C 1.111 178.003 176.870 0.038 0.000 1.125 319 L CA 1.416 56.081 54.840 -0.292 0.000 0.835 319 L CB -0.547 41.401 42.059 -0.186 0.000 0.953 319 L HN 0.406 nan 8.230 nan 0.000 0.454 320 E N -0.618 119.592 120.200 0.017 0.000 2.222 320 E HA 0.164 4.514 4.350 0.000 0.000 0.267 320 E C 0.267 176.842 176.600 -0.041 0.000 0.884 320 E CA -0.451 55.957 56.400 0.014 0.000 0.764 320 E CB 1.515 31.203 29.700 -0.021 0.000 1.169 320 E HN 0.064 nan 8.360 nan 0.000 0.413 321 K N 1.697 122.028 120.400 -0.115 0.000 2.103 321 K HA -0.227 4.094 4.320 0.000 0.000 0.207 321 K C 0.938 177.374 176.600 -0.274 0.000 1.048 321 K CA 1.548 57.715 56.287 -0.200 0.000 0.930 321 K CB 0.019 32.294 32.500 -0.375 0.000 0.716 321 K HN 0.275 nan 8.250 nan 0.000 0.444 322 E N 1.391 121.339 120.200 -0.420 0.000 2.110 322 E HA -0.096 4.254 4.350 0.000 0.000 0.193 322 E C 2.076 178.427 176.600 -0.414 0.000 0.988 322 E CA 1.472 57.629 56.400 -0.405 0.000 0.804 322 E CB -0.141 29.365 29.700 -0.324 0.000 0.745 322 E HN 0.287 nan 8.360 nan 0.000 0.458 323 S N -0.095 115.491 115.700 -0.191 0.000 2.400 323 S HA -0.192 4.278 4.470 0.000 0.000 0.232 323 S C 1.629 176.166 174.600 -0.106 0.000 1.025 323 S CA 0.993 59.131 58.200 -0.103 0.000 0.993 323 S CB -0.377 62.797 63.200 -0.044 0.000 0.808 323 S HN 0.393 nan 8.310 nan 0.000 0.478 324 Y N 2.022 122.242 120.300 -0.133 0.000 2.224 324 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 324 Y C 2.132 178.011 175.900 -0.035 0.000 1.146 324 Y CA 1.103 59.164 58.100 -0.066 0.000 1.182 324 Y CB -0.383 38.072 38.460 -0.008 0.000 0.983 324 Y HN 0.041 nan 8.280 nan 0.000 0.524 325 V N -0.070 119.842 119.914 -0.004 0.000 2.379 325 V HA -0.277 3.843 4.120 0.000 0.000 0.245 325 V C 2.312 178.366 176.094 -0.067 0.000 1.044 325 V CA 2.146 64.428 62.300 -0.029 0.000 1.036 325 V CB -0.731 31.124 31.823 0.053 0.000 0.664 325 V HN 0.474 nan 8.190 nan 0.000 0.453 326 H N 0.387 119.438 119.070 -0.033 0.000 2.387 326 H HA -0.043 4.513 4.556 0.000 0.000 0.299 326 H C 2.498 177.741 175.328 -0.142 0.000 1.090 326 H CA 1.425 57.434 56.048 -0.065 0.000 1.332 326 H CB -0.196 29.525 29.762 -0.068 0.000 1.386 326 H HN 0.399 nan 8.280 nan 0.000 0.516 327 R N 0.069 120.463 120.500 -0.177 0.000 2.061 327 R HA -0.079 4.262 4.340 0.000 0.000 0.230 327 R C 2.435 178.647 176.300 -0.147 0.000 1.140 327 R CA 1.865 57.743 56.100 -0.371 0.000 0.940 327 R CB -0.544 29.349 30.300 -0.679 0.000 0.839 327 R HN 0.429 nan 8.270 nan 0.000 0.429 328 T N -1.894 112.507 114.554 -0.256 0.000 3.051 328 T HA -0.035 4.315 4.350 0.000 0.000 0.269 328 T C 1.867 176.530 174.700 -0.062 0.000 1.127 328 T CA 1.021 63.002 62.100 -0.198 0.000 1.107 328 T CB -0.177 68.476 68.868 -0.358 0.000 0.898 328 T HN 0.355 nan 8.240 nan 0.000 0.517 329 G N 1.326 110.117 108.800 -0.015 0.000 2.598 329 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 329 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 329 G C 1.703 176.631 174.900 0.046 0.000 1.131 329 G CA -0.305 44.816 45.100 0.036 0.000 0.785 329 G HN 0.522 nan 8.290 nan 0.000 0.539 330 R N -0.432 120.107 120.500 0.065 0.000 2.323 330 R HA 0.091 4.431 4.340 0.000 0.000 0.198 330 R C 0.553 176.891 176.300 0.063 0.000 0.988 330 R CA 0.438 56.591 56.100 0.089 0.000 1.041 330 R CB 0.037 30.436 30.300 0.166 0.000 0.926 330 R HN 0.219 nan 8.270 nan 0.000 0.476 331 T N -0.547 114.027 114.554 0.035 0.000 2.907 331 T HA 0.569 4.920 4.350 0.000 0.000 0.292 331 T C -0.622 174.077 174.700 -0.002 0.000 1.043 331 T CA 0.152 62.260 62.100 0.013 0.000 1.003 331 T CB 1.775 70.643 68.868 0.001 0.000 1.084 331 T HN 0.419 nan 8.240 nan 0.000 0.483 332 G N 2.538 111.334 108.800 -0.006 0.000 2.785 332 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 332 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 332 G C -0.914 173.988 174.900 0.003 0.000 1.155 332 G CA -0.238 44.859 45.100 -0.004 0.000 0.760 332 G HN 0.835 nan 8.290 nan 0.000 0.624 333 R N 1.816 122.316 120.500 0.001 0.000 2.707 333 R HA 0.705 5.045 4.340 0.000 0.000 0.272 333 R C 1.539 177.841 176.300 0.003 0.000 1.011 333 R CA 0.191 56.292 56.100 0.002 0.000 0.893 333 R CB 1.009 31.306 30.300 -0.005 0.000 1.233 333 R HN 1.921 nan 8.270 nan 0.000 0.464 334 A N 2.073 124.896 122.820 0.005 0.000 1.957 334 A HA -0.258 4.062 4.320 0.000 0.000 0.224 334 A C 1.459 179.044 177.584 0.002 0.000 1.287 334 A CA 2.534 54.574 52.037 0.005 0.000 0.682 334 A CB -1.010 17.992 19.000 0.003 0.000 0.833 334 A HN 0.844 nan 8.150 nan 0.000 0.482 335 G N -2.534 106.265 108.800 -0.002 0.000 3.228 335 G HA2 0.311 4.271 3.960 0.000 0.000 0.245 335 G HA3 0.311 4.271 3.960 0.000 0.000 0.245 335 G C 0.104 175.001 174.900 -0.005 0.000 1.051 335 G CA 0.560 45.658 45.100 -0.004 0.000 0.809 335 G HN 0.502 nan 8.290 nan 0.000 0.531 336 N N 0.796 119.492 118.700 -0.006 0.000 2.626 336 N HA 0.242 4.983 4.740 0.000 0.000 0.242 336 N C -0.341 175.164 175.510 -0.007 0.000 1.005 336 N CA -0.543 52.502 53.050 -0.008 0.000 0.905 336 N CB 0.800 39.279 38.487 -0.013 0.000 1.128 336 N HN -0.023 nan 8.380 nan 0.000 0.512 337 K N 1.915 122.311 120.400 -0.007 0.000 2.451 337 K HA 0.234 4.554 4.320 0.000 0.000 0.280 337 K C 0.388 176.981 176.600 -0.013 0.000 1.020 337 K CA -0.055 56.227 56.287 -0.007 0.000 1.008 337 K CB 0.224 32.720 32.500 -0.005 0.000 0.917 337 K HN 0.629 nan 8.250 nan 0.000 0.478 338 G N 2.646 111.433 108.800 -0.021 0.000 2.557 338 G HA2 0.392 4.353 3.960 0.000 0.000 0.302 338 G HA3 0.392 4.353 3.960 0.000 0.000 0.302 338 G C -1.240 173.632 174.900 -0.047 0.000 1.311 338 G CA -0.401 44.681 45.100 -0.031 0.000 1.030 338 G HN 0.497 nan 8.290 nan 0.000 0.509 339 K N -1.222 119.150 120.400 -0.047 0.000 2.535 339 K HA 0.642 4.962 4.320 0.000 0.000 0.250 339 K C -1.086 175.484 176.600 -0.051 0.000 0.948 339 K CA -0.349 55.911 56.287 -0.044 0.000 0.796 339 K CB 1.816 34.316 32.500 0.001 0.000 1.216 339 K HN 0.787 nan 8.250 nan 0.000 0.432 340 A N 5.426 128.200 122.820 -0.076 0.000 2.357 340 A HA 0.693 5.013 4.320 0.000 0.000 0.295 340 A C -1.107 176.523 177.584 0.076 0.000 1.121 340 A CA -0.657 51.359 52.037 -0.034 0.000 0.742 340 A CB 0.350 19.268 19.000 -0.137 0.000 1.181 340 A HN 0.675 nan 8.150 nan 0.000 0.454 341 I N 1.818 122.439 120.570 0.084 0.000 2.404 341 I HA 0.416 4.586 4.170 0.000 0.000 0.293 341 I C -0.062 176.112 176.117 0.096 0.000 0.992 341 I CA -0.285 61.093 61.300 0.129 0.000 1.149 341 I CB 2.284 40.366 38.000 0.137 0.000 1.315 341 I HN 0.541 nan 8.210 nan 0.000 0.446 342 S N 5.552 121.367 115.700 0.191 0.000 2.502 342 S HA 0.594 5.064 4.470 0.000 0.000 0.304 342 S C -0.732 174.064 174.600 0.326 0.000 1.097 342 S CA -0.532 57.771 58.200 0.172 0.000 1.045 342 S CB 1.146 64.494 63.200 0.246 0.000 1.019 342 S HN 0.198 nan 8.310 nan 0.000 0.481 343 F N 2.190 122.171 119.950 0.052 0.000 2.411 343 F HA 0.507 5.034 4.527 -0.000 0.000 0.350 343 F C 0.122 175.920 175.800 -0.002 0.000 1.114 343 F CA -1.532 56.458 58.000 -0.016 0.000 1.135 343 F CB 0.753 39.678 39.000 -0.126 0.000 1.120 343 F HN 0.138 nan 8.300 nan 0.000 0.495 344 V N 2.685 122.709 119.914 0.184 0.000 2.531 344 V HA 0.471 4.591 4.120 0.000 0.000 0.301 344 V C 0.092 176.233 176.094 0.078 0.000 1.034 344 V CA -0.904 61.467 62.300 0.118 0.000 0.865 344 V CB 1.862 33.743 31.823 0.095 0.000 0.995 344 V HN 0.860 nan 8.190 nan 0.000 0.424 345 T N 1.631 116.245 114.554 0.099 0.000 2.897 345 T HA 0.616 4.966 4.350 0.000 0.000 0.278 345 T C 1.325 176.057 174.700 0.054 0.000 0.981 345 T CA 0.099 62.261 62.100 0.103 0.000 0.973 345 T CB 1.774 70.770 68.868 0.213 0.000 1.092 345 T HN 0.807 nan 8.240 nan 0.000 0.543 346 A N -0.101 122.683 122.820 -0.060 0.000 2.070 346 A HA 0.151 4.471 4.320 0.000 0.000 0.220 346 A C 1.321 178.651 177.584 -0.423 0.000 1.159 346 A CA 0.775 52.621 52.037 -0.318 0.000 0.656 346 A CB -1.030 17.637 19.000 -0.554 0.000 0.800 346 A HN 0.761 nan 8.150 nan 0.000 0.453 347 F N -0.152 119.829 119.950 0.052 0.000 2.645 347 F HA 0.247 4.774 4.527 0.000 0.000 0.300 347 F C 1.113 176.986 175.800 0.122 0.000 1.115 347 F CA 0.170 58.213 58.000 0.072 0.000 1.355 347 F CB 0.139 39.181 39.000 0.070 0.000 1.026 347 F HN 0.262 nan 8.300 nan 0.000 0.536 348 E N -0.429 119.909 120.200 0.231 0.000 2.693 348 E HA 0.084 4.434 4.350 0.000 0.000 0.214 348 E C 1.416 178.127 176.600 0.185 0.000 0.990 348 E CA -0.084 56.483 56.400 0.279 0.000 1.047 348 E CB 0.285 30.124 29.700 0.233 0.000 1.039 348 E HN 0.311 nan 8.360 nan 0.000 0.475 349 K N 1.029 121.480 120.400 0.084 0.000 2.103 349 K HA -0.174 4.146 4.320 0.000 0.000 0.207 349 K C 2.133 178.735 176.600 0.003 0.000 1.048 349 K CA 1.157 57.459 56.287 0.026 0.000 0.930 349 K CB 0.025 32.515 32.500 -0.017 0.000 0.716 349 K HN -0.008 nan 8.250 nan 0.000 0.444 350 R N 0.194 120.675 120.500 -0.031 0.000 2.073 350 R HA -0.066 4.274 4.340 0.000 0.000 0.229 350 R C 2.006 178.206 176.300 -0.167 0.000 1.120 350 R CA 1.172 57.188 56.100 -0.141 0.000 0.967 350 R CB -0.167 29.982 30.300 -0.253 0.000 0.862 350 R HN 0.072 nan 8.270 nan 0.000 0.436 351 F N 0.256 120.197 119.950 -0.014 0.000 2.216 351 F HA -0.174 4.353 4.527 0.000 0.000 0.300 351 F C 2.023 177.789 175.800 -0.056 0.000 1.085 351 F CA 0.654 58.637 58.000 -0.027 0.000 1.326 351 F CB -0.216 38.782 39.000 -0.004 0.000 1.027 351 F HN 0.123 nan 8.300 nan 0.000 0.497 352 L N 0.379 121.668 121.223 0.110 0.000 2.056 352 L HA -0.035 4.305 4.340 0.000 0.000 0.207 352 L C 2.399 179.236 176.870 -0.056 0.000 1.078 352 L CA 1.862 56.705 54.840 0.004 0.000 0.749 352 L CB -1.145 40.920 42.059 0.010 0.000 0.901 352 L HN 0.027 nan 8.230 nan 0.000 0.433 353 A N -0.853 121.938 122.820 -0.048 0.000 1.933 353 A HA -0.281 4.039 4.320 0.000 0.000 0.218 353 A C 2.064 179.604 177.584 -0.073 0.000 1.175 353 A CA 1.896 53.893 52.037 -0.066 0.000 0.628 353 A CB -0.971 17.992 19.000 -0.062 0.000 0.814 353 A HN 0.596 nan 8.150 nan 0.000 0.444 354 D N -0.370 119.989 120.400 -0.069 0.000 2.144 354 D HA -0.089 4.552 4.640 0.000 0.000 0.200 354 D C 1.709 177.982 176.300 -0.045 0.000 0.978 354 D CA 1.207 55.172 54.000 -0.058 0.000 0.833 354 D CB -0.171 40.589 40.800 -0.067 0.000 0.961 354 D HN 0.488 nan 8.370 nan 0.000 0.470 355 I N 0.320 120.843 120.570 -0.079 0.000 2.252 355 I HA -0.166 4.004 4.170 0.000 0.000 0.245 355 I C 2.237 178.231 176.117 -0.206 0.000 1.102 355 I CA 1.011 62.228 61.300 -0.139 0.000 1.385 355 I CB -0.247 37.567 38.000 -0.311 0.000 1.064 355 I HN 0.079 nan 8.210 nan 0.000 0.414 356 E N 0.421 120.482 120.200 -0.231 0.000 2.110 356 E HA -0.275 4.075 4.350 0.000 0.000 0.193 356 E C 2.047 178.517 176.600 -0.217 0.000 0.988 356 E CA 1.139 57.369 56.400 -0.284 0.000 0.804 356 E CB -0.047 29.536 29.700 -0.195 0.000 0.745 356 E HN 0.462 nan 8.360 nan 0.000 0.458 357 E N -0.008 120.125 120.200 -0.112 0.000 2.107 357 E HA -0.206 4.144 4.350 0.000 0.000 0.191 357 E C 1.856 178.436 176.600 -0.034 0.000 0.982 357 E CA 0.641 57.002 56.400 -0.064 0.000 0.809 357 E CB -0.052 29.630 29.700 -0.030 0.000 0.756 357 E HN 0.257 nan 8.360 nan 0.000 0.459 358 Y N 1.887 122.097 120.300 -0.149 0.000 2.163 358 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 358 Y C 2.055 177.866 175.900 -0.149 0.000 1.136 358 Y CA 1.922 59.948 58.100 -0.123 0.000 1.147 358 Y CB -0.198 38.199 38.460 -0.105 0.000 0.987 358 Y HN 0.177 nan 8.280 nan 0.000 0.509 359 I N -2.983 117.397 120.570 -0.318 0.000 2.928 359 I HA 0.251 4.421 4.170 0.000 0.000 0.266 359 I C 1.701 177.571 176.117 -0.412 0.000 1.234 359 I CA 1.040 62.057 61.300 -0.472 0.000 1.483 359 I CB -0.619 36.997 38.000 -0.639 0.000 1.097 359 I HN 0.304 nan 8.210 nan 0.000 0.455 360 G N 1.984 110.589 108.800 -0.324 0.000 2.141 360 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 360 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 360 G C -0.040 174.867 174.900 0.013 0.000 0.984 360 G CA 0.240 45.267 45.100 -0.121 0.000 0.660 360 G HN 0.757 nan 8.290 nan 0.000 0.525 361 F N -1.836 118.065 119.950 -0.081 0.000 2.719 361 F HA 0.768 5.295 4.527 0.000 0.000 0.309 361 F C -0.603 175.152 175.800 -0.074 0.000 1.138 361 F CA -2.037 55.922 58.000 -0.068 0.000 0.943 361 F CB 0.673 39.632 39.000 -0.067 0.000 1.304 361 F HN 0.020 nan 8.300 nan 0.000 0.445 362 E N 2.314 122.633 120.200 0.200 0.000 2.259 362 E HA 0.444 4.794 4.350 0.000 0.000 0.281 362 E C -0.610 176.125 176.600 0.224 0.000 1.027 362 E CA -0.596 55.864 56.400 0.101 0.000 0.838 362 E CB 1.725 31.465 29.700 0.068 0.000 1.066 362 E HN 0.505 nan 8.360 nan 0.000 0.401 363 I N 3.020 123.661 120.570 0.119 0.000 2.441 363 I HA -0.021 4.149 4.170 0.000 0.000 0.287 363 I C 0.720 176.924 176.117 0.145 0.000 1.049 363 I CA -0.149 61.265 61.300 0.190 0.000 1.381 363 I CB 0.670 38.742 38.000 0.119 0.000 1.409 363 I HN 0.469 nan 8.210 nan 0.000 0.523 364 Q N 6.633 126.529 119.800 0.159 0.000 2.283 364 Q HA 0.018 4.358 4.340 0.000 0.000 0.301 364 Q C -0.833 175.227 176.000 0.100 0.000 1.063 364 Q CA 0.449 56.318 55.803 0.110 0.000 0.952 364 Q CB 0.555 29.353 28.738 0.101 0.000 1.166 364 Q HN 0.440 nan 8.270 nan 0.000 0.381 365 K N 5.654 126.097 120.400 0.071 0.000 2.234 365 K HA 0.385 4.705 4.320 0.000 0.000 0.277 365 K C -0.352 176.279 176.600 0.052 0.000 1.038 365 K CA -0.387 55.937 56.287 0.061 0.000 0.888 365 K CB 0.690 33.215 32.500 0.041 0.000 1.091 365 K HN 0.603 nan 8.250 nan 0.000 0.467 366 I N -1.000 119.604 120.570 0.057 0.000 2.957 366 I HA 0.339 4.509 4.170 0.000 0.000 0.310 366 I C 0.387 176.521 176.117 0.029 0.000 1.063 366 I CA -0.796 60.531 61.300 0.045 0.000 1.033 366 I CB 2.014 40.049 38.000 0.058 0.000 1.230 366 I HN 0.545 nan 8.210 nan 0.000 0.447 367 E N 2.345 122.556 120.200 0.018 0.000 2.276 367 E HA 0.164 4.514 4.350 0.000 0.000 0.193 367 E C 1.275 177.873 176.600 -0.004 0.000 0.983 367 E CA 0.221 56.622 56.400 0.001 0.000 0.861 367 E CB 0.254 29.953 29.700 -0.001 0.000 0.817 367 E HN 0.794 nan 8.360 nan 0.000 0.485 368 A N 0.000 122.827 122.820 0.012 0.000 2.254 368 A HA 0.000 4.320 4.320 0.000 0.000 0.244 368 A CA 0.000 52.046 52.037 0.015 0.000 0.836 368 A CB 0.000 19.023 19.000 0.039 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486