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 1c0e_1_B DATA FIRST_RESID 204 DATA SEQUENCE VTKSVLFVCL GNICRAPIAE AVFRKLVTDQ NISDNWVIDS GAVSDWNVGR DATA SEQUENCE SPDPRAVSCL RNHGINTAHK ARQVTKEDFV TFDYILCMDE SNLRDLNRKS DATA SEQUENCE NQVKNCRAKI ELLGSYDPQK QLIIEDPYYG NDADFETVYQ QCVRCCRAFL DATA SEQUENCE EKVR 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.026 176.094 -0.114 0.000 1.182 204 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 204 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 205 T N 2.246 116.722 114.554 -0.130 0.000 2.928 205 T HA 0.509 4.858 4.350 -0.001 0.000 0.296 205 T C -0.840 173.731 174.700 -0.214 0.000 1.000 205 T CA -0.444 61.558 62.100 -0.163 0.000 0.989 205 T CB 1.940 70.759 68.868 -0.081 0.000 1.005 205 T HN 0.285 nan 8.240 nan 0.000 0.442 206 K N 1.842 121.995 120.400 -0.412 0.000 2.098 206 K HA 0.706 5.025 4.320 -0.001 0.000 0.261 206 K C -0.057 176.516 176.600 -0.044 0.000 0.987 206 K CA -0.704 55.345 56.287 -0.396 0.000 0.916 206 K CB 1.108 33.023 32.500 -0.975 0.000 1.039 206 K HN 0.685 nan 8.250 nan 0.000 0.455 207 S N -0.035 115.784 115.700 0.198 0.000 2.538 207 S HA 0.627 5.096 4.470 -0.001 0.000 0.288 207 S C -0.690 174.257 174.600 0.580 0.000 1.108 207 S CA -0.862 57.568 58.200 0.383 0.000 0.971 207 S CB 1.452 64.683 63.200 0.052 0.000 1.041 207 S HN 0.207 nan 8.310 nan 0.000 0.483 208 V N 2.525 122.757 119.914 0.530 0.000 2.823 208 V HA 0.739 4.859 4.120 -0.001 0.000 0.312 208 V C -1.079 174.950 176.094 -0.108 0.000 1.072 208 V CA -0.809 61.550 62.300 0.098 0.000 0.937 208 V CB 1.618 33.173 31.823 -0.445 0.000 1.013 208 V HN 0.918 nan 8.190 nan 0.000 0.430 209 L N 3.876 124.795 121.223 -0.505 0.000 2.457 209 L HA 0.658 4.997 4.340 -0.001 0.000 0.266 209 L C -1.172 175.331 176.870 -0.613 0.000 0.979 209 L CA 0.065 54.516 54.840 -0.648 0.000 0.857 209 L CB 1.049 42.453 42.059 -1.091 0.000 1.213 209 L HN 0.466 nan 8.230 nan 0.000 0.418 210 F N 4.338 124.108 119.950 -0.301 0.000 2.412 210 F HA 0.606 5.132 4.527 -0.001 0.000 0.348 210 F C 0.374 176.031 175.800 -0.239 0.000 1.102 210 F CA -0.300 57.537 58.000 -0.272 0.000 1.196 210 F CB 1.335 40.183 39.000 -0.253 0.000 1.144 210 F HN 0.130 nan 8.300 nan 0.000 0.541 211 V N 2.582 122.460 119.914 -0.060 0.000 2.709 211 V HA 0.600 4.720 4.120 -0.001 0.000 0.308 211 V C -0.438 175.612 176.094 -0.074 0.000 1.062 211 V CA -0.785 61.456 62.300 -0.098 0.000 0.901 211 V CB 1.830 33.559 31.823 -0.158 0.000 1.003 211 V HN 1.110 nan 8.190 nan 0.000 0.425 212 C N 3.403 122.651 119.300 -0.085 0.000 3.336 212 C HA 0.710 5.170 4.460 -0.001 0.000 0.352 212 C C 1.039 175.957 174.990 -0.121 0.000 1.567 212 C CA -0.581 58.386 59.018 -0.085 0.000 1.328 212 C CB 1.013 28.708 27.740 -0.074 0.000 1.922 212 C HN 0.747 nan 8.230 nan 0.000 0.439 213 L N 2.045 123.192 121.223 -0.128 0.000 1.973 213 L HA 0.258 4.597 4.340 -0.001 0.000 0.208 213 L C 2.226 178.907 176.870 -0.315 0.000 1.073 213 L CA 2.981 57.693 54.840 -0.212 0.000 0.746 213 L CB -1.211 40.761 42.059 -0.145 0.000 0.891 213 L HN 1.023 nan 8.230 nan 0.000 0.433 214 G N -1.922 106.755 108.800 -0.205 0.000 2.744 214 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.211 214 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.211 214 G C 0.647 175.495 174.900 -0.087 0.000 1.146 214 G CA 0.569 45.566 45.100 -0.171 0.000 0.787 214 G HN 0.603 nan 8.290 nan 0.000 0.534 215 N N -0.509 118.156 118.700 -0.059 0.000 2.747 215 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 215 N C 0.990 176.554 175.510 0.090 0.000 1.107 215 N CA 1.207 54.265 53.050 0.013 0.000 0.707 215 N CB -1.457 37.054 38.487 0.040 0.000 1.054 215 N HN 0.670 nan 8.380 nan 0.000 0.555 216 I N -6.398 114.212 120.570 0.067 0.000 4.403 216 I HA 0.351 4.520 4.170 -0.001 0.000 0.331 216 I C 1.140 177.347 176.117 0.150 0.000 1.327 216 I CA -0.353 61.021 61.300 0.124 0.000 1.175 216 I CB 0.071 38.143 38.000 0.120 0.000 1.165 216 I HN 0.128 nan 8.210 nan 0.000 0.413 217 C N 0.879 120.242 119.300 0.105 0.000 3.164 217 C HA 0.316 4.776 4.460 -0.001 0.000 0.184 217 C C 2.612 177.610 174.990 0.013 0.000 2.500 217 C CA 0.101 59.198 59.018 0.132 0.000 1.179 217 C CB -0.263 27.518 27.740 0.068 0.000 1.239 217 C HN 0.308 nan 8.230 nan 0.000 0.738 218 R N 1.644 122.106 120.500 -0.064 0.000 2.082 218 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 218 R C 2.288 178.518 176.300 -0.117 0.000 1.136 218 R CA 1.867 57.909 56.100 -0.096 0.000 0.935 218 R CB -0.731 29.510 30.300 -0.098 0.000 0.842 218 R HN 0.582 nan 8.270 nan 0.000 0.430 219 A N 1.310 124.062 122.820 -0.112 0.000 1.908 219 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 219 A C -0.414 177.010 177.584 -0.268 0.000 1.181 219 A CA 1.315 53.264 52.037 -0.146 0.000 0.627 219 A CB -1.380 17.564 19.000 -0.093 0.000 0.818 219 A HN 0.211 nan 8.150 nan 0.000 0.445 220 P HA -0.083 nan 4.420 nan 0.000 0.218 220 P C 1.343 178.505 177.300 -0.230 0.000 1.149 220 P CA 0.787 63.649 63.100 -0.397 0.000 0.817 220 P CB -0.046 31.484 31.700 -0.283 0.000 0.785 221 I N -0.844 119.637 120.570 -0.149 0.000 2.233 221 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 221 I C 2.297 178.286 176.117 -0.213 0.000 1.093 221 I CA 1.295 62.545 61.300 -0.084 0.000 1.380 221 I CB -0.776 37.229 38.000 0.009 0.000 1.067 221 I HN -0.088 nan 8.210 nan 0.000 0.413 222 A N 0.419 123.021 122.820 -0.363 0.000 1.865 222 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 222 A C 2.300 179.325 177.584 -0.932 0.000 1.191 222 A CA 2.071 53.716 52.037 -0.654 0.000 0.623 222 A CB -0.787 17.730 19.000 -0.805 0.000 0.826 222 A HN 0.491 nan 8.150 nan 0.000 0.444 223 E N -0.184 119.462 120.200 -0.924 0.000 2.058 223 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 223 E C 2.158 178.620 176.600 -0.231 0.000 0.997 223 E CA 1.248 57.297 56.400 -0.585 0.000 0.801 223 E CB -0.282 29.271 29.700 -0.244 0.000 0.746 223 E HN 0.534 nan 8.360 nan 0.000 0.450 224 A N 0.460 123.167 122.820 -0.188 0.000 1.902 224 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 224 A C 2.410 179.954 177.584 -0.068 0.000 1.181 224 A CA 1.523 53.513 52.037 -0.078 0.000 0.623 224 A CB -0.633 18.345 19.000 -0.036 0.000 0.818 224 A HN 0.239 nan 8.150 nan 0.000 0.443 225 V N -1.415 118.433 119.914 -0.110 0.000 2.358 225 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 225 V C 2.267 178.300 176.094 -0.102 0.000 1.047 225 V CA 2.048 64.287 62.300 -0.103 0.000 1.035 225 V CB -0.868 30.843 31.823 -0.187 0.000 0.658 225 V HN 0.640 nan 8.190 nan 0.000 0.452 226 F N 1.050 120.842 119.950 -0.263 0.000 2.146 226 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 226 F C 2.570 178.280 175.800 -0.150 0.000 1.096 226 F CA 1.886 59.770 58.000 -0.193 0.000 1.275 226 F CB -0.308 38.616 39.000 -0.127 0.000 1.008 226 F HN -0.082 nan 8.300 nan 0.000 0.480 227 R N 0.690 121.123 120.500 -0.111 0.000 2.091 227 R HA -0.205 4.135 4.340 -0.001 0.000 0.238 227 R C 2.515 178.695 176.300 -0.199 0.000 1.136 227 R CA 1.827 57.841 56.100 -0.144 0.000 0.959 227 R CB -0.377 29.919 30.300 -0.007 0.000 0.856 227 R HN 0.276 nan 8.270 nan 0.000 0.437 228 K N 0.318 120.631 120.400 -0.145 0.000 2.026 228 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 228 K C 2.055 178.552 176.600 -0.171 0.000 1.048 228 K CA 1.234 57.453 56.287 -0.114 0.000 0.929 228 K CB -0.171 32.294 32.500 -0.058 0.000 0.713 228 K HN 0.071 nan 8.250 nan 0.000 0.439 229 L N 1.367 122.447 121.223 -0.238 0.000 1.963 229 L HA -0.232 4.107 4.340 -0.001 0.000 0.220 229 L C 2.437 179.116 176.870 -0.318 0.000 1.076 229 L CA 1.484 56.165 54.840 -0.266 0.000 0.772 229 L CB -0.912 40.955 42.059 -0.321 0.000 0.892 229 L HN 0.013 nan 8.230 nan 0.000 0.435 230 V N -0.785 118.804 119.914 -0.541 0.000 2.370 230 V HA -0.393 3.727 4.120 -0.001 0.000 0.252 230 V C 2.372 178.334 176.094 -0.219 0.000 1.068 230 V CA 2.330 64.348 62.300 -0.471 0.000 1.061 230 V CB -0.869 30.532 31.823 -0.703 0.000 0.656 230 V HN 0.606 nan 8.190 nan 0.000 0.455 231 T N -1.215 113.230 114.554 -0.181 0.000 2.951 231 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 231 T C 1.341 175.999 174.700 -0.069 0.000 1.073 231 T CA 1.193 63.238 62.100 -0.092 0.000 1.134 231 T CB -0.269 68.557 68.868 -0.070 0.000 0.884 231 T HN 0.432 nan 8.240 nan 0.000 0.479 232 D N 0.778 121.127 120.400 -0.085 0.000 2.336 232 D HA 0.078 4.717 4.640 -0.001 0.000 0.229 232 D C 1.792 178.063 176.300 -0.049 0.000 1.061 232 D CA 0.435 54.400 54.000 -0.057 0.000 0.875 232 D CB 0.189 40.953 40.800 -0.060 0.000 0.904 232 D HN 0.293 nan 8.370 nan 0.000 0.525 233 Q N -0.743 119.024 119.800 -0.055 0.000 2.143 233 Q HA 0.105 4.445 4.340 -0.001 0.000 0.242 233 Q C -0.308 175.681 176.000 -0.018 0.000 0.790 233 Q CA -0.004 55.776 55.803 -0.038 0.000 0.954 233 Q CB 0.825 29.531 28.738 -0.053 0.000 1.155 233 Q HN 0.091 nan 8.270 nan 0.000 0.474 234 N N 0.976 119.662 118.700 -0.023 0.000 2.783 234 N HA -0.167 4.573 4.740 -0.001 0.000 0.247 234 N C 0.260 175.785 175.510 0.025 0.000 1.089 234 N CA 0.693 53.741 53.050 -0.003 0.000 0.690 234 N CB -1.372 37.116 38.487 0.002 0.000 0.991 234 N HN 0.400 nan 8.380 nan 0.000 0.552 235 I N -4.701 115.893 120.570 0.041 0.000 3.889 235 I HA 0.270 4.439 4.170 -0.001 0.000 0.332 235 I C 1.349 177.577 176.117 0.186 0.000 1.493 235 I CA -0.455 60.917 61.300 0.121 0.000 1.158 235 I CB 0.408 38.521 38.000 0.189 0.000 1.117 235 I HN -0.009 nan 8.210 nan 0.000 0.411 236 S N 2.176 117.934 115.700 0.097 0.000 2.381 236 S HA -0.225 4.245 4.470 -0.001 0.000 0.230 236 S C 1.394 176.100 174.600 0.177 0.000 1.052 236 S CA 2.308 60.572 58.200 0.106 0.000 1.068 236 S CB -0.366 62.864 63.200 0.050 0.000 0.918 236 S HN 0.608 nan 8.310 nan 0.000 0.448 237 D N 1.399 121.877 120.400 0.129 0.000 2.264 237 D HA -0.023 4.616 4.640 -0.001 0.000 0.208 237 D C 0.834 177.198 176.300 0.106 0.000 0.966 237 D CA 0.569 54.633 54.000 0.106 0.000 0.864 237 D CB -0.468 40.369 40.800 0.061 0.000 0.933 237 D HN 0.370 nan 8.370 nan 0.000 0.499 238 N N -0.113 118.668 118.700 0.135 0.000 2.362 238 N HA 0.020 4.759 4.740 -0.001 0.000 0.211 238 N C -0.678 174.746 175.510 -0.143 0.000 1.170 238 N CA 0.195 53.236 53.050 -0.015 0.000 0.828 238 N CB 0.141 38.592 38.487 -0.061 0.000 1.034 238 N HN 0.234 nan 8.380 nan 0.000 0.475 239 W N -0.906 120.446 121.300 0.087 0.000 3.363 239 W HA 0.372 5.032 4.660 -0.001 0.000 0.306 239 W C -0.992 175.613 176.519 0.143 0.000 1.253 239 W CA -0.615 56.819 57.345 0.148 0.000 1.195 239 W CB 0.910 30.517 29.460 0.246 0.000 1.366 239 W HN -0.431 nan 8.180 nan 0.000 0.551 240 V N 4.355 124.534 119.914 0.442 0.000 2.448 240 V HA 0.587 4.707 4.120 -0.001 0.000 0.295 240 V C -0.284 176.079 176.094 0.448 0.000 1.025 240 V CA -0.795 61.702 62.300 0.328 0.000 0.859 240 V CB 1.245 33.156 31.823 0.147 0.000 0.988 240 V HN 0.397 nan 8.190 nan 0.000 0.431 241 I N 4.040 124.853 120.570 0.405 0.000 2.689 241 I HA 0.724 4.894 4.170 -0.001 0.000 0.299 241 I C -0.879 175.447 176.117 0.349 0.000 1.059 241 I CA -0.418 61.131 61.300 0.414 0.000 1.055 241 I CB 2.354 40.623 38.000 0.449 0.000 1.243 241 I HN 0.523 nan 8.210 nan 0.000 0.425 242 D N 1.732 122.305 120.400 0.289 0.000 2.725 242 D HA 0.506 5.145 4.640 -0.001 0.000 0.292 242 D C -1.640 174.727 176.300 0.111 0.000 1.288 242 D CA -0.194 53.925 54.000 0.198 0.000 0.784 242 D CB 2.449 43.373 40.800 0.206 0.000 1.308 242 D HN 0.435 nan 8.370 nan 0.000 0.429 243 S N -0.816 114.945 115.700 0.101 0.000 2.570 243 S HA 0.938 5.408 4.470 -0.001 0.000 0.286 243 S C -0.411 174.204 174.600 0.025 0.000 1.099 243 S CA -0.567 57.666 58.200 0.055 0.000 0.913 243 S CB 1.932 65.129 63.200 -0.005 0.000 1.085 243 S HN 0.602 nan 8.310 nan 0.000 0.480 244 G N 0.180 108.947 108.800 -0.054 0.000 2.696 244 G HA2 0.709 4.668 3.960 -0.001 0.000 0.295 244 G HA3 0.709 4.668 3.960 -0.001 0.000 0.295 244 G C -1.435 173.407 174.900 -0.097 0.000 1.398 244 G CA -0.574 44.474 45.100 -0.086 0.000 0.920 244 G HN 0.892 nan 8.290 nan 0.000 0.492 245 A N 0.351 123.107 122.820 -0.107 0.000 2.320 245 A HA 0.696 5.015 4.320 -0.001 0.000 0.334 245 A C 1.076 178.548 177.584 -0.187 0.000 1.147 245 A CA -0.477 51.469 52.037 -0.153 0.000 0.820 245 A CB 1.609 20.506 19.000 -0.173 0.000 1.218 245 A HN 0.999 nan 8.150 nan 0.000 0.482 246 V N 1.346 121.128 119.914 -0.219 0.000 2.379 246 V HA -0.075 4.044 4.120 -0.001 0.000 0.245 246 V C 1.659 177.589 176.094 -0.274 0.000 1.044 246 V CA 2.146 64.326 62.300 -0.200 0.000 1.036 246 V CB -0.738 30.977 31.823 -0.180 0.000 0.664 246 V HN 0.983 nan 8.190 nan 0.000 0.453 247 S N 1.180 116.593 115.700 -0.478 0.000 2.713 247 S HA 0.265 4.735 4.470 -0.001 0.000 0.277 247 S C 0.308 174.605 174.600 -0.504 0.000 1.168 247 S CA 0.091 57.876 58.200 -0.692 0.000 0.994 247 S CB 1.391 63.589 63.200 -1.670 0.000 1.054 247 S HN 0.513 nan 8.310 nan 0.000 0.555 248 D N -1.714 118.424 120.400 -0.437 0.000 2.469 248 D HA 0.125 4.765 4.640 -0.001 0.000 0.215 248 D C 0.822 177.121 176.300 -0.002 0.000 1.154 248 D CA -0.362 53.543 54.000 -0.159 0.000 0.832 248 D CB -0.354 40.418 40.800 -0.047 0.000 1.008 248 D HN 0.560 nan 8.370 nan 0.000 0.506 249 W N 1.457 122.739 121.300 -0.030 0.000 2.342 249 W HA -0.003 4.657 4.660 -0.001 0.000 0.297 249 W C 0.528 177.026 176.519 -0.035 0.000 1.213 249 W CA 0.692 58.016 57.345 -0.035 0.000 1.251 249 W CB -1.377 28.049 29.460 -0.056 0.000 1.136 249 W HN 0.168 nan 8.180 nan 0.000 0.526 250 N N -0.661 118.129 118.700 0.150 0.000 2.204 250 N HA 0.122 4.861 4.740 -0.001 0.000 0.219 250 N C -0.120 175.407 175.510 0.027 0.000 1.151 250 N CA -0.236 52.864 53.050 0.083 0.000 0.867 250 N CB 0.694 39.222 38.487 0.068 0.000 1.043 250 N HN -0.308 nan 8.380 nan 0.000 0.516 251 V N 1.044 120.963 119.914 0.009 0.000 2.752 251 V HA 0.013 4.132 4.120 -0.001 0.000 0.306 251 V C 1.539 177.626 176.094 -0.011 0.000 1.099 251 V CA 1.449 63.741 62.300 -0.014 0.000 1.240 251 V CB 0.241 32.056 31.823 -0.013 0.000 0.887 251 V HN 0.671 nan 8.190 nan 0.000 0.499 252 G N 4.154 112.933 108.800 -0.036 0.000 2.179 252 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 252 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 252 G C 0.354 175.237 174.900 -0.029 0.000 0.977 252 G CA 0.349 45.428 45.100 -0.035 0.000 0.641 252 G HN 0.636 nan 8.290 nan 0.000 0.533 253 R N 0.394 120.881 120.500 -0.020 0.000 2.532 253 R HA 0.625 4.964 4.340 -0.001 0.000 0.272 253 R C 0.332 176.629 176.300 -0.005 0.000 1.032 253 R CA -0.091 56.011 56.100 0.003 0.000 1.089 253 R CB 0.880 31.200 30.300 0.035 0.000 1.098 253 R HN 0.237 nan 8.270 nan 0.000 0.526 254 S N 1.923 117.638 115.700 0.025 0.000 2.669 254 S HA 0.333 4.802 4.470 -0.001 0.000 0.270 254 S C -2.230 172.432 174.600 0.103 0.000 1.225 254 S CA -1.161 57.068 58.200 0.049 0.000 0.991 254 S CB 1.017 64.242 63.200 0.042 0.000 0.987 254 S HN 0.406 nan 8.310 nan 0.000 0.552 255 P HA 0.055 nan 4.420 nan 0.000 0.271 255 P C -0.422 176.950 177.300 0.120 0.000 1.233 255 P CA -0.364 62.830 63.100 0.156 0.000 0.789 255 P CB 0.318 32.104 31.700 0.143 0.000 0.951 256 D N 2.198 122.689 120.400 0.152 0.000 2.455 256 D HA -0.029 4.610 4.640 -0.001 0.000 0.241 256 D C -1.131 175.186 176.300 0.028 0.000 1.138 256 D CA -1.340 52.741 54.000 0.135 0.000 0.877 256 D CB 0.642 41.596 40.800 0.255 0.000 1.187 256 D HN 0.193 nan 8.370 nan 0.000 0.451 257 P HA -0.160 nan 4.420 nan 0.000 0.218 257 P C 1.037 178.234 177.300 -0.171 0.000 1.146 257 P CA 1.101 64.159 63.100 -0.071 0.000 0.813 257 P CB 0.265 31.929 31.700 -0.060 0.000 0.778 258 R N -0.298 120.001 120.500 -0.335 0.000 2.148 258 R HA 0.070 4.409 4.340 -0.001 0.000 0.223 258 R C 2.526 178.470 176.300 -0.594 0.000 1.088 258 R CA 1.167 56.870 56.100 -0.661 0.000 0.985 258 R CB -0.692 28.825 30.300 -1.304 0.000 0.880 258 R HN 0.164 nan 8.270 nan 0.000 0.451 259 A N 0.524 123.186 122.820 -0.264 0.000 1.897 259 A HA -0.060 4.260 4.320 -0.001 0.000 0.215 259 A C 2.255 179.861 177.584 0.038 0.000 1.181 259 A CA 0.974 53.086 52.037 0.125 0.000 0.620 259 A CB -0.348 18.817 19.000 0.274 0.000 0.821 259 A HN 0.087 nan 8.150 nan 0.000 0.443 260 V N -0.000 119.908 119.914 -0.010 0.000 2.343 260 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 260 V C 2.770 178.835 176.094 -0.049 0.000 1.051 260 V CA 2.322 64.615 62.300 -0.013 0.000 1.036 260 V CB -0.758 31.058 31.823 -0.012 0.000 0.654 260 V HN 0.543 nan 8.190 nan 0.000 0.451 261 S N -1.245 114.398 115.700 -0.094 0.000 2.368 261 S HA -0.239 4.231 4.470 -0.001 0.000 0.224 261 S C 2.055 176.578 174.600 -0.128 0.000 1.029 261 S CA 1.562 59.692 58.200 -0.116 0.000 0.988 261 S CB -0.601 62.511 63.200 -0.146 0.000 0.838 261 S HN 0.723 nan 8.310 nan 0.000 0.462 262 C N 1.739 120.976 119.300 -0.104 0.000 2.413 262 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 262 C C 2.408 177.325 174.990 -0.121 0.000 1.228 262 C CA 0.722 59.688 59.018 -0.086 0.000 1.731 262 C CB -1.412 26.374 27.740 0.077 0.000 2.042 262 C HN 0.407 nan 8.230 nan 0.000 0.468 263 L N 1.311 122.518 121.223 -0.027 0.000 2.013 263 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 263 L C 2.741 179.578 176.870 -0.056 0.000 1.073 263 L CA 2.186 57.026 54.840 -0.000 0.000 0.753 263 L CB -1.357 40.727 42.059 0.042 0.000 0.890 263 L HN 0.455 nan 8.230 nan 0.000 0.432 264 R N -0.197 120.255 120.500 -0.080 0.000 2.091 264 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 264 R C 1.950 178.158 176.300 -0.154 0.000 1.136 264 R CA 1.861 57.908 56.100 -0.089 0.000 0.959 264 R CB -0.297 29.954 30.300 -0.080 0.000 0.856 264 R HN 0.530 nan 8.270 nan 0.000 0.437 265 N N -0.829 117.711 118.700 -0.267 0.000 2.443 265 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 265 N C 0.321 175.489 175.510 -0.570 0.000 1.037 265 N CA 0.509 53.303 53.050 -0.426 0.000 0.896 265 N CB 0.060 38.209 38.487 -0.564 0.000 0.959 265 N HN 0.342 nan 8.380 nan 0.000 0.442 266 H N -0.927 118.021 119.070 -0.204 0.000 2.512 266 H HA 0.216 4.771 4.556 -0.001 0.000 0.276 266 H C 1.055 176.342 175.328 -0.068 0.000 1.126 266 H CA 0.220 56.159 56.048 -0.180 0.000 1.060 266 H CB 0.494 30.017 29.762 -0.398 0.000 1.646 266 H HN 0.191 nan 8.280 nan 0.000 0.571 267 G N 1.623 110.424 108.800 0.001 0.000 2.198 267 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 267 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 267 G C 0.066 174.982 174.900 0.027 0.000 1.025 267 G CA 0.379 45.486 45.100 0.012 0.000 0.769 267 G HN 0.394 nan 8.290 nan 0.000 0.507 268 I N -0.815 119.774 120.570 0.031 0.000 2.689 268 I HA 0.528 4.698 4.170 -0.001 0.000 0.299 268 I C -0.019 176.111 176.117 0.021 0.000 1.059 268 I CA -1.097 60.225 61.300 0.038 0.000 1.055 268 I CB 2.399 40.444 38.000 0.075 0.000 1.243 268 I HN 0.106 nan 8.210 nan 0.000 0.425 269 N N 0.971 119.683 118.700 0.020 0.000 2.629 269 N HA 0.686 5.425 4.740 -0.001 0.000 0.279 269 N C -1.416 174.111 175.510 0.028 0.000 1.344 269 N CA -0.416 52.646 53.050 0.019 0.000 0.789 269 N CB 2.483 40.978 38.487 0.013 0.000 1.508 269 N HN 0.607 nan 8.380 nan 0.000 0.516 270 T N -0.955 113.622 114.554 0.037 0.000 2.982 270 T HA 0.659 5.009 4.350 -0.001 0.000 0.321 270 T C -1.586 173.158 174.700 0.073 0.000 1.229 270 T CA -0.437 61.697 62.100 0.057 0.000 1.044 270 T CB 1.065 69.968 68.868 0.059 0.000 1.184 270 T HN 0.465 nan 8.240 nan 0.000 0.477 271 A N 3.062 125.934 122.820 0.086 0.000 2.965 271 A HA 0.425 4.745 4.320 -0.001 0.000 0.304 271 A C -0.005 177.638 177.584 0.099 0.000 1.214 271 A CA -0.232 51.849 52.037 0.074 0.000 0.977 271 A CB -0.788 18.244 19.000 0.052 0.000 1.127 271 A HN 0.905 nan 8.150 nan 0.000 0.572 272 H N 1.139 120.223 119.070 0.024 0.000 2.707 272 H HA 0.482 5.037 4.556 -0.001 0.000 0.359 272 H C -0.394 174.947 175.328 0.022 0.000 1.113 272 H CA 0.718 56.781 56.048 0.024 0.000 1.422 272 H CB 0.593 30.368 29.762 0.022 0.000 1.443 272 H HN 0.039 nan 8.280 nan 0.000 0.591 273 K N 3.346 123.317 120.400 -0.714 0.000 2.613 273 K HA 0.392 4.712 4.320 -0.001 0.000 0.248 273 K C -1.037 175.159 176.600 -0.675 0.000 0.959 273 K CA -0.679 55.320 56.287 -0.480 0.000 0.855 273 K CB 1.715 34.088 32.500 -0.213 0.000 1.143 273 K HN 0.786 nan 8.250 nan 0.000 0.437 274 A N 3.992 126.547 122.820 -0.442 0.000 2.546 274 A HA 0.246 4.566 4.320 -0.001 0.000 0.243 274 A C 0.373 177.888 177.584 -0.115 0.000 1.063 274 A CA 0.264 52.189 52.037 -0.187 0.000 0.757 274 A CB 0.041 19.028 19.000 -0.022 0.000 0.991 274 A HN 0.794 nan 8.150 nan 0.000 0.503 275 R N 1.989 122.450 120.500 -0.065 0.000 2.771 275 R HA 0.585 4.924 4.340 -0.001 0.000 0.274 275 R C -0.714 175.555 176.300 -0.053 0.000 0.987 275 R CA -0.781 55.288 56.100 -0.051 0.000 0.908 275 R CB 1.064 31.341 30.300 -0.038 0.000 1.213 275 R HN 0.743 nan 8.270 nan 0.000 0.468 276 Q N 1.821 121.585 119.800 -0.060 0.000 2.259 276 Q HA 0.294 4.634 4.340 -0.001 0.000 0.246 276 Q C -0.704 175.248 176.000 -0.080 0.000 0.920 276 Q CA -0.853 54.900 55.803 -0.082 0.000 0.895 276 Q CB 1.770 30.460 28.738 -0.080 0.000 1.220 276 Q HN 0.517 nan 8.270 nan 0.000 0.439 277 V N 3.391 123.239 119.914 -0.110 0.000 2.655 277 V HA 0.128 4.248 4.120 -0.001 0.000 0.300 277 V C 0.545 176.600 176.094 -0.065 0.000 1.044 277 V CA 0.429 62.645 62.300 -0.140 0.000 1.095 277 V CB 0.674 32.374 31.823 -0.204 0.000 0.952 277 V HN 0.993 nan 8.190 nan 0.000 0.485 278 T N 1.999 116.525 114.554 -0.047 0.000 2.926 278 T HA 0.446 4.796 4.350 -0.001 0.000 0.289 278 T C 0.906 175.678 174.700 0.119 0.000 1.054 278 T CA -0.956 61.167 62.100 0.038 0.000 1.015 278 T CB 1.695 70.586 68.868 0.039 0.000 1.167 278 T HN 0.363 nan 8.240 nan 0.000 0.526 279 K N 1.072 121.572 120.400 0.167 0.000 2.032 279 K HA -0.188 4.132 4.320 -0.001 0.000 0.218 279 K C 2.230 178.985 176.600 0.258 0.000 1.054 279 K CA 2.389 58.818 56.287 0.237 0.000 0.941 279 K CB -0.568 32.007 32.500 0.125 0.000 0.720 279 K HN 0.922 nan 8.250 nan 0.000 0.449 280 E N 0.695 120.987 120.200 0.154 0.000 2.265 280 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 280 E C 1.175 177.873 176.600 0.164 0.000 0.996 280 E CA 1.055 57.538 56.400 0.138 0.000 0.832 280 E CB -0.255 29.501 29.700 0.093 0.000 0.756 280 E HN 0.224 nan 8.360 nan 0.000 0.491 281 D N 0.922 121.397 120.400 0.126 0.000 2.123 281 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 281 D C 1.641 177.981 176.300 0.066 0.000 0.992 281 D CA 0.965 55.027 54.000 0.104 0.000 0.833 281 D CB -0.501 40.149 40.800 -0.250 0.000 0.954 281 D HN 0.280 nan 8.370 nan 0.000 0.455 282 F N 0.232 120.234 119.950 0.088 0.000 2.333 282 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 282 F C 2.268 178.101 175.800 0.055 0.000 1.083 282 F CA 0.551 58.583 58.000 0.053 0.000 1.395 282 F CB -0.035 38.975 39.000 0.017 0.000 1.056 282 F HN -0.062 nan 8.300 nan 0.000 0.529 283 V N -5.581 114.467 119.914 0.224 0.000 3.621 283 V HA 0.090 4.209 4.120 -0.001 0.000 0.263 283 V C 1.536 177.673 176.094 0.071 0.000 1.272 283 V CA 1.037 63.411 62.300 0.124 0.000 1.080 283 V CB -0.326 31.551 31.823 0.090 0.000 0.816 283 V HN 0.145 nan 8.190 nan 0.000 0.451 284 T N 0.669 115.277 114.554 0.090 0.000 2.866 284 T HA 0.305 4.654 4.350 -0.001 0.000 0.250 284 T C 0.399 175.024 174.700 -0.126 0.000 1.033 284 T CA 0.792 62.862 62.100 -0.048 0.000 1.145 284 T CB -0.281 68.508 68.868 -0.131 0.000 0.866 284 T HN 0.390 nan 8.240 nan 0.000 0.434 285 F N 2.486 122.421 119.950 -0.024 0.000 2.429 285 F HA 0.265 4.791 4.527 -0.001 0.000 0.348 285 F C 1.341 177.122 175.800 -0.032 0.000 1.109 285 F CA -1.114 56.877 58.000 -0.014 0.000 1.232 285 F CB 0.381 39.358 39.000 -0.037 0.000 1.157 285 F HN -0.012 nan 8.300 nan 0.000 0.564 286 D N 0.840 121.325 120.400 0.142 0.000 2.103 286 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 286 D C -0.256 175.900 176.300 -0.239 0.000 0.978 286 D CA 1.802 55.754 54.000 -0.081 0.000 0.829 286 D CB -0.083 40.683 40.800 -0.057 0.000 0.981 286 D HN 0.340 nan 8.370 nan 0.000 0.464 287 Y N -0.772 119.611 120.300 0.138 0.000 2.499 287 Y HA 0.538 5.088 4.550 -0.001 0.000 0.347 287 Y C -0.068 175.761 175.900 -0.118 0.000 0.987 287 Y CA -0.879 57.250 58.100 0.049 0.000 1.044 287 Y CB 2.092 40.614 38.460 0.103 0.000 1.245 287 Y HN -0.303 nan 8.280 nan 0.000 0.461 288 I N 4.441 124.996 120.570 -0.024 0.000 2.468 288 I HA 0.339 4.509 4.170 -0.001 0.000 0.284 288 I C -1.305 174.689 176.117 -0.206 0.000 1.038 288 I CA -0.508 60.666 61.300 -0.211 0.000 1.083 288 I CB 1.418 39.295 38.000 -0.205 0.000 1.223 288 I HN 0.392 nan 8.210 nan 0.000 0.443 289 L N 5.887 126.895 121.223 -0.359 0.000 2.280 289 L HA 0.526 4.865 4.340 -0.001 0.000 0.287 289 L C -0.379 176.400 176.870 -0.151 0.000 1.023 289 L CA -0.544 54.127 54.840 -0.282 0.000 0.819 289 L CB 1.485 43.242 42.059 -0.504 0.000 1.212 289 L HN 0.615 nan 8.230 nan 0.000 0.420 290 C N 2.968 122.221 119.300 -0.078 0.000 2.325 290 C HA 0.414 4.873 4.460 -0.001 0.000 0.370 290 C C 1.579 176.553 174.990 -0.026 0.000 1.217 290 C CA -0.765 58.224 59.018 -0.048 0.000 2.254 290 C CB 1.412 29.132 27.740 -0.033 0.000 2.282 290 C HN 0.809 nan 8.230 nan 0.000 0.564 291 M N 1.198 120.781 119.600 -0.029 0.000 2.556 291 M HA 0.152 4.631 4.480 -0.001 0.000 0.264 291 M C 0.281 176.570 176.300 -0.019 0.000 1.163 291 M CA 1.152 56.436 55.300 -0.027 0.000 1.186 291 M CB -1.242 31.334 32.600 -0.041 0.000 1.321 291 M HN 0.941 nan 8.290 nan 0.000 0.485 292 D N -1.706 118.684 120.400 -0.017 0.000 2.636 292 D HA 0.248 4.888 4.640 -0.001 0.000 0.275 292 D C 0.232 176.530 176.300 -0.004 0.000 1.130 292 D CA -0.603 53.392 54.000 -0.008 0.000 1.031 292 D CB 0.912 41.708 40.800 -0.006 0.000 1.451 292 D HN -0.040 nan 8.370 nan 0.000 0.505 293 E N -0.564 119.637 120.200 0.001 0.000 2.204 293 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 293 E C 1.693 178.296 176.600 0.005 0.000 0.989 293 E CA 1.373 57.776 56.400 0.004 0.000 0.824 293 E CB -0.037 29.666 29.700 0.006 0.000 0.756 293 E HN 0.513 nan 8.360 nan 0.000 0.477 294 S N 1.173 116.877 115.700 0.006 0.000 2.383 294 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 294 S C 1.707 176.307 174.600 -0.000 0.000 1.026 294 S CA 0.820 59.025 58.200 0.008 0.000 0.981 294 S CB -0.213 62.996 63.200 0.015 0.000 0.818 294 S HN 0.156 nan 8.310 nan 0.000 0.472 295 N N 2.121 120.815 118.700 -0.010 0.000 2.084 295 N HA -0.044 4.695 4.740 -0.001 0.000 0.190 295 N C 1.706 177.215 175.510 -0.002 0.000 1.030 295 N CA 1.319 54.357 53.050 -0.020 0.000 0.849 295 N CB -0.936 37.530 38.487 -0.035 0.000 1.012 295 N HN 0.371 nan 8.380 nan 0.000 0.423 296 L N 2.026 123.250 121.223 0.002 0.000 1.956 296 L HA -0.154 4.186 4.340 -0.001 0.000 0.216 296 L C 2.458 179.341 176.870 0.022 0.000 1.073 296 L CA 1.793 56.641 54.840 0.015 0.000 0.762 296 L CB -0.753 41.313 42.059 0.011 0.000 0.889 296 L HN 0.044 nan 8.230 nan 0.000 0.433 297 R N 0.075 120.583 120.500 0.013 0.000 2.112 297 R HA -0.215 4.124 4.340 -0.001 0.000 0.242 297 R C 2.059 178.367 176.300 0.012 0.000 1.137 297 R CA 2.359 58.465 56.100 0.010 0.000 0.944 297 R CB -1.222 29.082 30.300 0.008 0.000 0.857 297 R HN 0.576 nan 8.270 nan 0.000 0.435 298 D N 0.338 120.747 120.400 0.014 0.000 2.087 298 D HA -0.193 4.446 4.640 -0.001 0.000 0.192 298 D C 1.987 178.313 176.300 0.043 0.000 0.993 298 D CA 1.107 55.117 54.000 0.017 0.000 0.828 298 D CB -0.208 40.596 40.800 0.007 0.000 0.968 298 D HN 0.108 nan 8.370 nan 0.000 0.448 299 L N 1.660 122.929 121.223 0.076 0.000 2.129 299 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 299 L C 1.815 178.791 176.870 0.176 0.000 1.087 299 L CA 1.415 56.374 54.840 0.198 0.000 0.757 299 L CB -0.622 41.531 42.059 0.157 0.000 0.896 299 L HN 0.001 nan 8.230 nan 0.000 0.434 300 N N -0.703 118.033 118.700 0.060 0.000 2.216 300 N HA -0.106 4.634 4.740 -0.001 0.000 0.183 300 N C 1.856 177.307 175.510 -0.097 0.000 1.017 300 N CA 0.931 53.971 53.050 -0.017 0.000 0.861 300 N CB -0.032 38.452 38.487 -0.005 0.000 0.986 300 N HN 0.405 nan 8.380 nan 0.000 0.428 301 R N 1.384 121.847 120.500 -0.063 0.000 2.088 301 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 301 R C 2.156 178.369 176.300 -0.144 0.000 1.136 301 R CA 1.287 57.340 56.100 -0.079 0.000 0.926 301 R CB -0.427 29.848 30.300 -0.041 0.000 0.837 301 R HN 0.177 nan 8.270 nan 0.000 0.429 302 K N 0.674 120.997 120.400 -0.129 0.000 2.189 302 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 302 K C 2.271 178.551 176.600 -0.533 0.000 1.046 302 K CA 1.880 58.054 56.287 -0.189 0.000 0.928 302 K CB -0.180 32.329 32.500 0.015 0.000 0.720 302 K HN 0.100 nan 8.250 nan 0.000 0.458 303 S N 0.791 116.046 115.700 -0.742 0.000 2.348 303 S HA -0.137 4.332 4.470 -0.001 0.000 0.221 303 S C 1.596 175.926 174.600 -0.450 0.000 1.033 303 S CA 1.466 59.107 58.200 -0.930 0.000 1.010 303 S CB -0.342 62.517 63.200 -0.568 0.000 0.891 303 S HN 0.430 nan 8.310 nan 0.000 0.442 304 N N 0.913 119.453 118.700 -0.267 0.000 2.334 304 N HA -0.122 4.617 4.740 -0.001 0.000 0.187 304 N C 1.505 176.930 175.510 -0.142 0.000 1.016 304 N CA 0.983 53.936 53.050 -0.162 0.000 0.879 304 N CB -0.474 37.948 38.487 -0.109 0.000 0.965 304 N HN 0.462 nan 8.380 nan 0.000 0.438 305 Q N -0.193 119.508 119.800 -0.165 0.000 2.482 305 Q HA 0.119 4.458 4.340 -0.001 0.000 0.209 305 Q C -0.257 175.679 176.000 -0.107 0.000 0.961 305 Q CA 0.202 55.938 55.803 -0.112 0.000 0.945 305 Q CB 0.464 29.146 28.738 -0.094 0.000 1.012 305 Q HN 0.056 nan 8.270 nan 0.000 0.515 306 V N 0.980 120.801 119.914 -0.155 0.000 2.220 306 V HA 0.140 4.259 4.120 -0.001 0.000 0.265 306 V C 1.166 177.212 176.094 -0.080 0.000 1.078 306 V CA -0.517 61.720 62.300 -0.106 0.000 0.872 306 V CB 0.885 32.627 31.823 -0.134 0.000 1.121 306 V HN 0.211 nan 8.190 nan 0.000 0.460 307 K N 4.115 124.483 120.400 -0.053 0.000 2.049 307 K HA -0.251 4.068 4.320 -0.001 0.000 0.219 307 K C 1.201 177.783 176.600 -0.030 0.000 1.056 307 K CA 2.674 58.937 56.287 -0.040 0.000 0.946 307 K CB 0.082 32.566 32.500 -0.027 0.000 0.723 307 K HN 0.838 nan 8.250 nan 0.000 0.453 308 N N 0.353 119.043 118.700 -0.017 0.000 2.484 308 N HA 0.030 4.769 4.740 -0.001 0.000 0.245 308 N C -0.395 175.119 175.510 0.006 0.000 1.184 308 N CA -0.197 52.849 53.050 -0.006 0.000 0.884 308 N CB -0.391 38.096 38.487 0.000 0.000 1.182 308 N HN 0.145 nan 8.380 nan 0.000 0.493 309 C N 0.961 120.259 119.300 -0.003 0.000 2.592 309 C HA 0.222 4.681 4.460 -0.001 0.000 0.408 309 C C 1.732 176.741 174.990 0.032 0.000 1.436 309 C CA -0.136 58.898 59.018 0.026 0.000 1.595 309 C CB -0.450 27.277 27.740 -0.022 0.000 2.487 309 C HN 0.722 nan 8.230 nan 0.000 0.610 310 R N 4.105 124.639 120.500 0.056 0.000 2.287 310 R HA 0.363 4.702 4.340 -0.001 0.000 0.197 310 R C 0.973 177.283 176.300 0.016 0.000 0.900 310 R CA 0.782 56.895 56.100 0.022 0.000 1.052 310 R CB -0.276 30.029 30.300 0.009 0.000 1.117 310 R HN 0.824 nan 8.270 nan 0.000 0.568 311 A N 1.407 124.269 122.820 0.070 0.000 2.483 311 A HA 0.131 4.451 4.320 -0.001 0.000 0.238 311 A C -0.516 177.083 177.584 0.025 0.000 1.070 311 A CA 0.058 52.127 52.037 0.053 0.000 0.770 311 A CB 0.107 19.180 19.000 0.121 0.000 1.008 311 A HN 0.288 nan 8.150 nan 0.000 0.497 312 K N 2.673 123.046 120.400 -0.045 0.000 2.292 312 K HA 0.481 4.800 4.320 -0.001 0.000 0.270 312 K C -1.149 175.486 176.600 0.058 0.000 1.062 312 K CA -0.176 56.101 56.287 -0.017 0.000 0.916 312 K CB 0.203 32.636 32.500 -0.113 0.000 1.166 312 K HN 0.636 nan 8.250 nan 0.000 0.458 313 I N 5.351 125.965 120.570 0.073 0.000 2.325 313 I HA 0.203 4.373 4.170 -0.001 0.000 0.291 313 I C -0.047 176.110 176.117 0.066 0.000 1.019 313 I CA -0.171 61.170 61.300 0.069 0.000 1.302 313 I CB 0.948 39.010 38.000 0.102 0.000 1.401 313 I HN 0.697 nan 8.210 nan 0.000 0.485 314 E N 6.136 126.370 120.200 0.056 0.000 2.401 314 E HA 0.406 4.755 4.350 -0.001 0.000 0.280 314 E C -1.501 175.125 176.600 0.044 0.000 1.039 314 E CA -1.029 55.409 56.400 0.062 0.000 0.814 314 E CB 1.454 31.222 29.700 0.113 0.000 1.275 314 E HN 0.355 nan 8.360 nan 0.000 0.448 315 L N 2.495 123.741 121.223 0.038 0.000 2.477 315 L HA 0.022 4.362 4.340 -0.001 0.000 0.272 315 L C 1.395 178.311 176.870 0.076 0.000 1.157 315 L CA -0.320 54.539 54.840 0.031 0.000 0.889 315 L CB 0.332 42.402 42.059 0.019 0.000 1.158 315 L HN 0.652 nan 8.230 nan 0.000 0.473 316 L N 4.080 125.329 121.223 0.042 0.000 2.187 316 L HA -0.085 4.255 4.340 -0.001 0.000 0.213 316 L C 2.106 179.053 176.870 0.130 0.000 1.100 316 L CA 2.057 56.930 54.840 0.055 0.000 0.765 316 L CB -0.558 41.498 42.059 -0.005 0.000 0.904 316 L HN 0.743 nan 8.230 nan 0.000 0.437 317 G N -1.575 107.269 108.800 0.073 0.000 2.509 317 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 317 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 317 G C 1.574 176.515 174.900 0.068 0.000 1.124 317 G CA 0.792 45.928 45.100 0.060 0.000 0.776 317 G HN 0.597 nan 8.290 nan 0.000 0.547 318 S N -0.024 115.713 115.700 0.061 0.000 2.399 318 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 318 S C 1.885 176.448 174.600 -0.062 0.000 1.022 318 S CA 0.741 58.918 58.200 -0.039 0.000 0.983 318 S CB -0.571 62.550 63.200 -0.132 0.000 0.803 318 S HN 0.418 nan 8.310 nan 0.000 0.480 319 Y N 2.018 122.339 120.300 0.035 0.000 2.578 319 Y HA 0.293 4.842 4.550 -0.001 0.000 0.297 319 Y C 0.769 176.691 175.900 0.037 0.000 1.176 319 Y CA -0.363 57.772 58.100 0.058 0.000 1.315 319 Y CB -0.428 38.095 38.460 0.104 0.000 1.031 319 Y HN 0.272 nan 8.280 nan 0.000 0.524 320 D N 1.576 122.062 120.400 0.143 0.000 2.343 320 D HA 0.033 4.673 4.640 -0.001 0.000 0.255 320 D C -1.426 174.905 176.300 0.053 0.000 1.187 320 D CA -2.293 51.756 54.000 0.082 0.000 0.875 320 D CB 1.180 42.008 40.800 0.047 0.000 1.136 320 D HN -0.002 nan 8.370 nan 0.000 0.469 321 P HA -0.196 nan 4.420 nan 0.000 0.216 321 P C 0.675 177.987 177.300 0.020 0.000 1.150 321 P CA 1.231 64.350 63.100 0.032 0.000 0.837 321 P CB 0.252 31.970 31.700 0.030 0.000 0.786 322 Q N 0.282 120.091 119.800 0.017 0.000 2.482 322 Q HA -0.024 4.315 4.340 -0.001 0.000 0.209 322 Q C 0.703 176.709 176.000 0.010 0.000 0.961 322 Q CA 0.280 56.089 55.803 0.011 0.000 0.945 322 Q CB -0.462 28.281 28.738 0.008 0.000 1.012 322 Q HN 0.410 nan 8.270 nan 0.000 0.515 323 K N -0.384 120.023 120.400 0.013 0.000 3.035 323 K HA -0.285 4.034 4.320 -0.001 0.000 0.262 323 K C -0.405 176.199 176.600 0.007 0.000 1.024 323 K CA 0.774 57.067 56.287 0.009 0.000 0.748 323 K CB -1.924 30.579 32.500 0.004 0.000 1.247 323 K HN 0.248 nan 8.250 nan 0.000 0.482 324 Q N 1.155 120.960 119.800 0.008 0.000 3.181 324 Q HA 0.103 4.443 4.340 -0.001 0.000 0.293 324 Q C 1.158 177.161 176.000 0.005 0.000 1.406 324 Q CA -0.365 55.441 55.803 0.005 0.000 1.026 324 Q CB 0.306 29.046 28.738 0.002 0.000 1.630 324 Q HN 0.476 nan 8.270 nan 0.000 0.553 325 L N 1.782 123.009 121.223 0.006 0.000 2.051 325 L HA -0.178 4.162 4.340 -0.001 0.000 0.214 325 L C 0.550 177.423 176.870 0.005 0.000 1.076 325 L CA 1.767 56.611 54.840 0.008 0.000 0.758 325 L CB 0.072 42.132 42.059 0.003 0.000 0.890 325 L HN 0.426 nan 8.230 nan 0.000 0.433 326 I N 0.983 121.553 120.570 0.000 0.000 2.352 326 I HA 0.109 4.279 4.170 -0.001 0.000 0.290 326 I C 0.070 176.180 176.117 -0.011 0.000 1.036 326 I CA -0.180 61.118 61.300 -0.004 0.000 1.336 326 I CB 0.393 38.393 38.000 -0.001 0.000 1.407 326 I HN 0.009 nan 8.210 nan 0.000 0.497 327 I N 5.657 126.215 120.570 -0.019 0.000 2.310 327 I HA 0.170 4.340 4.170 -0.001 0.000 0.287 327 I C 0.557 176.649 176.117 -0.041 0.000 1.073 327 I CA -0.633 60.646 61.300 -0.034 0.000 1.216 327 I CB 0.608 38.582 38.000 -0.044 0.000 1.415 327 I HN 0.496 nan 8.210 nan 0.000 0.480 328 E N 3.853 124.031 120.200 -0.037 0.000 2.415 328 E HA -0.036 4.314 4.350 -0.001 0.000 0.262 328 E C -0.248 176.314 176.600 -0.064 0.000 1.038 328 E CA 0.059 56.438 56.400 -0.034 0.000 0.921 328 E CB 0.457 30.146 29.700 -0.018 0.000 0.950 328 E HN 0.319 nan 8.360 nan 0.000 0.438 329 D N 3.224 123.598 120.400 -0.043 0.000 2.382 329 D HA 0.030 4.670 4.640 -0.001 0.000 0.259 329 D C -1.779 174.475 176.300 -0.077 0.000 1.224 329 D CA -1.447 52.518 54.000 -0.058 0.000 0.894 329 D CB 0.846 41.639 40.800 -0.012 0.000 1.127 329 D HN 0.207 nan 8.370 nan 0.000 0.487 330 P HA -0.010 nan 4.420 nan 0.000 0.263 330 P C 0.859 178.090 177.300 -0.114 0.000 1.448 330 P CA -0.189 62.740 63.100 -0.285 0.000 0.983 330 P CB -0.015 31.211 31.700 -0.789 0.000 1.481 331 Y N 0.770 120.987 120.300 -0.139 0.000 2.207 331 Y HA -0.200 4.349 4.550 -0.001 0.000 0.287 331 Y C 1.409 177.309 175.900 0.001 0.000 1.156 331 Y CA 1.629 59.687 58.100 -0.070 0.000 1.182 331 Y CB -0.670 37.638 38.460 -0.254 0.000 0.979 331 Y HN -0.056 nan 8.280 nan 0.000 0.521 332 Y N -0.369 119.932 120.300 0.002 0.000 2.468 332 Y HA 0.240 4.789 4.550 -0.001 0.000 0.268 332 Y C 1.573 177.463 175.900 -0.018 0.000 1.177 332 Y CA -0.596 57.463 58.100 -0.067 0.000 1.265 332 Y CB 0.016 38.489 38.460 0.022 0.000 1.103 332 Y HN 0.079 nan 8.280 nan 0.000 0.522 333 G N 0.536 109.435 108.800 0.165 0.000 2.641 333 G HA2 0.267 4.226 3.960 -0.001 0.000 0.239 333 G HA3 0.267 4.226 3.960 -0.001 0.000 0.239 333 G C -0.666 174.339 174.900 0.175 0.000 1.402 333 G CA -0.633 44.555 45.100 0.148 0.000 1.046 333 G HN 0.292 nan 8.290 nan 0.000 0.565 334 N N -1.887 116.918 118.700 0.174 0.000 3.002 334 N HA 0.299 5.038 4.740 -0.001 0.000 0.331 334 N C 0.179 175.825 175.510 0.226 0.000 1.384 334 N CA -0.611 52.527 53.050 0.146 0.000 0.780 334 N CB 0.649 39.181 38.487 0.076 0.000 1.492 334 N HN 0.186 nan 8.380 nan 0.000 0.608 335 D N -0.351 120.114 120.400 0.109 0.000 2.133 335 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 335 D C 1.777 178.182 176.300 0.175 0.000 0.997 335 D CA 1.959 56.021 54.000 0.103 0.000 0.840 335 D CB -0.755 40.047 40.800 0.003 0.000 0.947 335 D HN 0.656 nan 8.370 nan 0.000 0.452 336 A N 1.185 124.081 122.820 0.126 0.000 1.940 336 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 336 A C 1.830 179.495 177.584 0.135 0.000 1.176 336 A CA 1.787 53.891 52.037 0.112 0.000 0.631 336 A CB -0.413 18.632 19.000 0.076 0.000 0.814 336 A HN 0.132 nan 8.150 nan 0.000 0.446 337 D N -1.186 119.306 120.400 0.154 0.000 2.178 337 D HA -0.105 4.534 4.640 -0.001 0.000 0.202 337 D C 1.500 177.829 176.300 0.049 0.000 0.974 337 D CA 1.105 55.155 54.000 0.083 0.000 0.841 337 D CB -0.251 40.576 40.800 0.046 0.000 0.953 337 D HN 0.511 nan 8.370 nan 0.000 0.478 338 F N 1.112 121.092 119.950 0.050 0.000 2.293 338 F HA -0.057 4.469 4.527 -0.001 0.000 0.297 338 F C 2.456 178.318 175.800 0.103 0.000 1.089 338 F CA 0.603 58.641 58.000 0.063 0.000 1.377 338 F CB -0.164 38.863 39.000 0.046 0.000 1.051 338 F HN -0.150 nan 8.300 nan 0.000 0.511 339 E N 0.157 120.521 120.200 0.273 0.000 2.106 339 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 339 E C 2.005 178.735 176.600 0.216 0.000 0.984 339 E CA 1.984 58.531 56.400 0.245 0.000 0.806 339 E CB -0.535 29.274 29.700 0.182 0.000 0.750 339 E HN 0.214 nan 8.360 nan 0.000 0.458 340 T N -0.156 114.478 114.554 0.133 0.000 2.777 340 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 340 T C 1.867 176.594 174.700 0.046 0.000 1.040 340 T CA 1.311 63.457 62.100 0.076 0.000 1.141 340 T CB -0.306 68.587 68.868 0.040 0.000 0.868 340 T HN 0.020 nan 8.240 nan 0.000 0.444 341 V N 0.670 120.602 119.914 0.030 0.000 2.343 341 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 341 V C 2.023 178.126 176.094 0.013 0.000 1.051 341 V CA 1.622 63.911 62.300 -0.018 0.000 1.036 341 V CB -0.732 31.038 31.823 -0.088 0.000 0.654 341 V HN 0.527 nan 8.190 nan 0.000 0.451 342 Y N 1.008 121.298 120.300 -0.017 0.000 2.145 342 Y HA -0.248 4.302 4.550 -0.001 0.000 0.286 342 Y C 2.711 178.560 175.900 -0.085 0.000 1.145 342 Y CA 1.852 59.928 58.100 -0.041 0.000 1.148 342 Y CB -0.239 38.222 38.460 0.002 0.000 0.981 342 Y HN 0.203 nan 8.280 nan 0.000 0.507 343 Q N 0.504 120.268 119.800 -0.059 0.000 2.084 343 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 343 Q C 2.180 178.076 176.000 -0.173 0.000 0.978 343 Q CA 2.086 57.804 55.803 -0.143 0.000 0.844 343 Q CB -0.511 28.231 28.738 0.007 0.000 0.898 343 Q HN 0.701 nan 8.270 nan 0.000 0.426 344 Q N -0.501 119.232 119.800 -0.113 0.000 2.084 344 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 344 Q C 2.406 178.327 176.000 -0.131 0.000 0.978 344 Q CA 1.440 57.188 55.803 -0.092 0.000 0.844 344 Q CB -0.178 28.524 28.738 -0.059 0.000 0.898 344 Q HN 0.383 nan 8.270 nan 0.000 0.426 345 C N -0.056 119.130 119.300 -0.190 0.000 2.425 345 C HA -0.077 4.383 4.460 -0.001 0.000 0.277 345 C C 2.708 177.548 174.990 -0.250 0.000 1.280 345 C CA 0.329 59.216 59.018 -0.219 0.000 1.744 345 C CB -0.759 26.826 27.740 -0.258 0.000 1.989 345 C HN 0.332 nan 8.230 nan 0.000 0.491 346 V N 0.680 120.370 119.914 -0.373 0.000 2.343 346 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 346 V C 2.608 178.600 176.094 -0.170 0.000 1.051 346 V CA 1.804 63.903 62.300 -0.336 0.000 1.036 346 V CB -0.623 30.915 31.823 -0.475 0.000 0.654 346 V HN 0.501 nan 8.190 nan 0.000 0.451 347 R N -0.714 119.704 120.500 -0.136 0.000 2.070 347 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 347 R C 2.399 178.694 176.300 -0.009 0.000 1.138 347 R CA 2.007 58.073 56.100 -0.057 0.000 0.936 347 R CB -0.786 29.490 30.300 -0.040 0.000 0.839 347 R HN 0.489 nan 8.270 nan 0.000 0.429 348 C N -0.222 119.072 119.300 -0.009 0.000 2.429 348 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 348 C C 2.909 177.915 174.990 0.027 0.000 1.262 348 C CA 0.144 59.187 59.018 0.041 0.000 1.733 348 C CB -0.898 26.856 27.740 0.023 0.000 2.010 348 C HN 0.633 nan 8.230 nan 0.000 0.483 349 C N 0.124 119.426 119.300 0.003 0.000 2.435 349 C HA -0.087 4.372 4.460 -0.001 0.000 0.279 349 C C 2.917 177.989 174.990 0.137 0.000 1.321 349 C CA 0.927 60.005 59.018 0.100 0.000 1.752 349 C CB -1.438 26.367 27.740 0.108 0.000 1.959 349 C HN 0.625 nan 8.230 nan 0.000 0.500 350 R N 1.080 121.608 120.500 0.047 0.000 2.075 350 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 350 R C 2.234 178.566 176.300 0.053 0.000 1.126 350 R CA 1.693 57.810 56.100 0.027 0.000 0.963 350 R CB -0.351 29.944 30.300 -0.008 0.000 0.858 350 R HN 0.468 nan 8.270 nan 0.000 0.435 351 A N 0.418 123.287 122.820 0.082 0.000 1.898 351 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 351 A C 1.953 179.622 177.584 0.142 0.000 1.181 351 A CA 1.094 53.208 52.037 0.128 0.000 0.620 351 A CB -0.762 18.352 19.000 0.189 0.000 0.819 351 A HN 0.527 nan 8.150 nan 0.000 0.442 352 F N 0.280 120.138 119.950 -0.153 0.000 2.126 352 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 352 F C 1.780 177.469 175.800 -0.186 0.000 1.096 352 F CA 1.784 59.494 58.000 -0.484 0.000 1.255 352 F CB -0.301 38.200 39.000 -0.831 0.000 0.997 352 F HN 0.198 nan 8.300 nan 0.000 0.479 353 L N 0.693 121.840 121.223 -0.126 0.000 2.072 353 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 353 L C 1.945 178.763 176.870 -0.087 0.000 1.079 353 L CA 1.754 56.514 54.840 -0.133 0.000 0.752 353 L CB -0.936 41.129 42.059 0.011 0.000 0.906 353 L HN 0.022 nan 8.230 nan 0.000 0.436 354 E N -0.282 119.899 120.200 -0.032 0.000 2.485 354 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 354 E C 1.364 177.965 176.600 0.002 0.000 1.098 354 E CA 0.158 56.556 56.400 -0.004 0.000 0.878 354 E CB 0.126 29.834 29.700 0.015 0.000 0.939 354 E HN 0.418 nan 8.360 nan 0.000 0.503 355 K N 0.271 120.650 120.400 -0.035 0.000 2.504 355 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 355 K C 1.430 178.006 176.600 -0.041 0.000 1.350 355 K CA 0.576 56.869 56.287 0.010 0.000 0.953 355 K CB 0.780 33.359 32.500 0.132 0.000 1.243 355 K HN 0.083 nan 8.250 nan 0.000 0.534 356 V N 0.656 120.447 119.914 -0.204 0.000 3.514 356 V HA 0.322 4.442 4.120 -0.001 0.000 0.301 356 V C -0.064 175.990 176.094 -0.066 0.000 1.346 356 V CA -0.176 62.010 62.300 -0.190 0.000 1.156 356 V CB -0.907 30.569 31.823 -0.579 0.000 1.029 356 V HN 0.329 nan 8.190 nan 0.000 0.428 357 R N 0.000 120.486 120.500 -0.023 0.000 2.786 357 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 357 R CA 0.000 56.113 56.100 0.021 0.000 0.921 357 R CB 0.000 30.350 30.300 0.083 0.000 0.687 357 R HN 0.000 nan 8.270 nan 0.000 0.535