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 2eax_1_A DATA FIRST_RESID 210 DATA SEQUENCE cPGIVPRSVW GARETHcPRM TLPAKYGIII HTAGRTcNIS DEcRLLVRDI DATA SEQUENCE QSFYIDRLKS cDIGYNFLVG QDGAIYEGVG WNVQGSSTPG YDDIALGITF DATA SEQUENCE MGTFTGIPPN AAALEAAQDL IQcAMVKGYL TPNYLLVGHS DVARTLSPGQ DATA SEQUENCE ALYNIISTWP HFKH 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 210 c HA 0.000 nan 4.570 nan 0.000 0.325 210 c C 0.000 174.149 174.090 0.098 0.000 1.270 210 c CA 0.000 56.415 56.329 0.143 0.000 1.963 210 c CB 0.000 42.627 42.510 0.195 0.000 2.134 211 P HA 0.452 nan 4.420 nan 0.000 0.272 211 P C 0.726 178.023 177.300 -0.004 0.000 1.230 211 P CA 1.418 64.528 63.100 0.018 0.000 0.788 211 P CB 0.383 32.083 31.700 0.001 0.000 0.949 212 G N 0.420 109.210 108.800 -0.017 0.000 2.171 212 G HA2 -0.186 3.642 3.960 -0.220 0.000 0.238 212 G HA3 -0.186 3.642 3.960 -0.220 0.000 0.238 212 G C -0.202 174.652 174.900 -0.077 0.000 1.039 212 G CA -0.380 44.691 45.100 -0.048 0.000 0.759 212 G HN 0.432 nan 8.290 nan 0.000 0.501 213 I N 0.442 120.982 120.570 -0.050 0.000 2.447 213 I HA 0.448 4.486 4.170 -0.220 0.000 0.287 213 I C 0.439 176.527 176.117 -0.049 0.000 1.023 213 I CA -1.318 59.950 61.300 -0.053 0.000 1.083 213 I CB 2.126 40.156 38.000 0.049 0.000 1.245 213 I HN 0.118 nan 8.210 nan 0.000 0.434 214 V N 7.930 127.753 119.914 -0.152 0.000 2.432 214 V HA 0.529 4.517 4.120 -0.220 0.000 0.271 214 V C -2.191 173.977 176.094 0.123 0.000 1.046 214 V CA -1.312 60.954 62.300 -0.056 0.000 0.945 214 V CB 0.849 32.572 31.823 -0.167 0.000 0.992 214 V HN 0.545 nan 8.190 nan 0.000 0.471 215 P HA 0.305 nan 4.420 nan 0.000 0.276 215 P C 0.463 177.736 177.300 -0.044 0.000 1.252 215 P CA -0.374 62.776 63.100 0.082 0.000 0.802 215 P CB 1.068 32.781 31.700 0.022 0.000 1.035 216 R N 0.686 121.072 120.500 -0.191 0.000 2.113 216 R HA -0.176 4.032 4.340 -0.220 0.000 0.244 216 R C 2.499 178.324 176.300 -0.791 0.000 1.142 216 R CA 2.710 58.375 56.100 -0.726 0.000 0.953 216 R CB -0.969 29.057 30.300 -0.457 0.000 0.860 216 R HN 0.666 nan 8.270 nan 0.000 0.438 217 S N 0.007 115.478 115.700 -0.381 0.000 2.399 217 S HA -0.096 4.242 4.470 -0.220 0.000 0.231 217 S C 2.083 176.564 174.600 -0.199 0.000 1.022 217 S CA 1.332 59.373 58.200 -0.265 0.000 0.983 217 S CB -0.406 62.707 63.200 -0.145 0.000 0.803 217 S HN 0.093 nan 8.310 nan 0.000 0.480 218 V N 1.791 121.623 119.914 -0.136 0.000 2.358 218 V HA -0.075 3.913 4.120 -0.220 0.000 0.246 218 V C 2.419 178.569 176.094 0.094 0.000 1.047 218 V CA 1.657 63.960 62.300 0.005 0.000 1.035 218 V CB -0.992 30.879 31.823 0.080 0.000 0.658 218 V HN 0.912 nan 8.190 nan 0.000 0.452 219 W N 0.426 121.773 121.300 0.078 0.000 3.290 219 W HA 0.462 4.990 4.660 -0.221 0.000 0.287 219 W C 0.921 177.469 176.519 0.049 0.000 1.288 219 W CA 0.192 57.589 57.345 0.085 0.000 1.725 219 W CB -0.662 28.878 29.460 0.134 0.000 1.103 219 W HN 0.406 nan 8.180 nan 0.000 0.670 220 G N 1.997 110.680 108.800 -0.195 0.000 2.368 220 G HA2 -0.008 3.820 3.960 -0.220 0.000 0.290 220 G HA3 -0.008 3.820 3.960 -0.220 0.000 0.290 220 G C 0.320 175.035 174.900 -0.308 0.000 1.098 220 G CA -0.132 44.851 45.100 -0.195 0.000 1.073 220 G HN 0.687 nan 8.290 nan 0.000 0.511 221 A N 0.182 122.513 122.820 -0.814 0.000 2.366 221 A HA 0.764 4.953 4.320 -0.220 0.000 0.249 221 A C 0.949 178.388 177.584 -0.242 0.000 1.084 221 A CA 0.042 51.671 52.037 -0.680 0.000 0.794 221 A CB 0.447 18.818 19.000 -1.048 0.000 1.034 221 A HN 0.717 nan 8.150 nan 0.000 0.491 222 R N 0.341 120.795 120.500 -0.076 0.000 2.531 222 R HA 0.277 4.485 4.340 -0.220 0.000 0.273 222 R C -0.008 176.258 176.300 -0.057 0.000 1.070 222 R CA -0.349 55.730 56.100 -0.034 0.000 1.112 222 R CB 0.755 31.071 30.300 0.026 0.000 1.049 222 R HN 0.848 nan 8.270 nan 0.000 0.508 223 E N 1.150 121.325 120.200 -0.042 0.000 2.373 223 E HA 0.069 4.287 4.350 -0.220 0.000 0.267 223 E C -0.609 175.982 176.600 -0.015 0.000 1.032 223 E CA 0.137 56.510 56.400 -0.046 0.000 0.889 223 E CB 0.818 30.518 29.700 -0.001 0.000 0.984 223 E HN 0.659 nan 8.360 nan 0.000 0.425 224 T N 1.016 115.519 114.554 -0.085 0.000 2.762 224 T HA 0.430 4.648 4.350 -0.220 0.000 0.301 224 T C -1.097 173.475 174.700 -0.212 0.000 1.299 224 T CA -0.954 61.128 62.100 -0.029 0.000 1.005 224 T CB 1.185 70.030 68.868 -0.037 0.000 1.377 224 T HN 0.501 nan 8.240 nan 0.000 0.504 225 H N -0.800 118.259 119.070 -0.019 0.000 2.852 225 H HA 0.575 5.000 4.556 -0.219 0.000 0.274 225 H C -0.720 174.599 175.328 -0.015 0.000 1.321 225 H CA -0.560 55.477 56.048 -0.017 0.000 1.582 225 H CB 0.239 29.992 29.762 -0.014 0.000 1.699 225 H HN 0.902 nan 8.280 nan 0.000 0.546 226 c N 1.968 120.586 118.600 0.030 0.000 2.486 226 c HA 0.518 4.956 4.570 -0.220 0.000 0.348 226 c C -1.756 172.341 174.090 0.012 0.000 1.203 226 c CA -1.742 54.598 56.329 0.017 0.000 1.911 226 c CB 1.181 43.683 42.510 -0.012 0.000 2.340 226 c HN 0.555 nan 8.230 nan 0.000 0.511 227 P HA 0.123 nan 4.420 nan 0.000 0.262 227 P C -0.211 177.094 177.300 0.008 0.000 1.182 227 P CA 0.524 63.633 63.100 0.014 0.000 0.761 227 P CB 0.321 32.030 31.700 0.015 0.000 0.795 228 R N 1.983 122.492 120.500 0.014 0.000 2.560 228 R HA 0.539 4.747 4.340 -0.220 0.000 0.270 228 R C 0.198 176.512 176.300 0.023 0.000 1.074 228 R CA -0.795 55.313 56.100 0.014 0.000 1.140 228 R CB 0.455 30.764 30.300 0.016 0.000 1.073 228 R HN 0.418 nan 8.270 nan 0.000 0.527 229 M N 0.229 119.847 119.600 0.030 0.000 2.423 229 M HA 0.224 4.572 4.480 -0.220 0.000 0.335 229 M C -0.855 175.475 176.300 0.050 0.000 1.177 229 M CA 0.269 55.597 55.300 0.046 0.000 1.038 229 M CB 2.082 34.718 32.600 0.060 0.000 1.641 229 M HN 0.404 nan 8.290 nan 0.000 0.455 230 T N 5.150 119.739 114.554 0.059 0.000 2.756 230 T HA 0.604 4.822 4.350 -0.220 0.000 0.290 230 T C -0.801 173.942 174.700 0.072 0.000 0.985 230 T CA -0.485 61.649 62.100 0.057 0.000 0.955 230 T CB 0.321 69.221 68.868 0.052 0.000 0.930 230 T HN 0.427 nan 8.240 nan 0.000 0.451 231 L N 5.771 127.034 121.223 0.066 0.000 2.379 231 L HA 0.555 4.763 4.340 -0.220 0.000 0.269 231 L C -1.287 175.629 176.870 0.077 0.000 1.084 231 L CA -1.711 53.177 54.840 0.080 0.000 0.802 231 L CB -0.062 42.036 42.059 0.065 0.000 1.175 231 L HN 0.464 nan 8.230 nan 0.000 0.448 232 P HA 0.440 nan 4.420 nan 0.000 0.277 232 P C -1.573 175.805 177.300 0.129 0.000 1.271 232 P CA -0.648 62.520 63.100 0.114 0.000 0.795 232 P CB 1.046 32.809 31.700 0.105 0.000 1.101 233 A N 0.760 123.672 122.820 0.153 0.000 2.288 233 A HA 0.327 4.515 4.320 -0.220 0.000 0.320 233 A C 1.235 178.938 177.584 0.198 0.000 1.217 233 A CA -0.712 51.434 52.037 0.182 0.000 0.840 233 A CB 0.675 19.794 19.000 0.199 0.000 1.179 233 A HN 0.599 nan 8.150 nan 0.000 0.504 234 K N 1.124 121.662 120.400 0.231 0.000 2.288 234 K HA 0.001 4.189 4.320 -0.220 0.000 0.201 234 K C -0.611 176.056 176.600 0.111 0.000 1.048 234 K CA 0.952 57.346 56.287 0.178 0.000 0.956 234 K CB -0.153 32.447 32.500 0.168 0.000 0.746 234 K HN 0.571 nan 8.250 nan 0.000 0.461 235 Y N 0.250 120.685 120.300 0.224 0.000 2.549 235 Y HA 0.558 4.976 4.550 -0.220 0.000 0.339 235 Y C 0.294 176.310 175.900 0.194 0.000 1.053 235 Y CA -1.048 57.195 58.100 0.238 0.000 1.105 235 Y CB 2.413 41.016 38.460 0.239 0.000 1.258 235 Y HN 0.048 nan 8.280 nan 0.000 0.478 236 G N 2.322 111.338 108.800 0.360 0.000 2.626 236 G HA2 0.651 4.479 3.960 -0.220 0.000 0.304 236 G HA3 0.651 4.479 3.960 -0.220 0.000 0.304 236 G C -1.480 173.574 174.900 0.255 0.000 1.385 236 G CA -0.576 44.666 45.100 0.237 0.000 0.957 236 G HN 0.524 nan 8.290 nan 0.000 0.504 237 I N 3.168 123.849 120.570 0.185 0.000 2.382 237 I HA 0.331 4.369 4.170 -0.220 0.000 0.286 237 I C -0.234 175.942 176.117 0.098 0.000 1.002 237 I CA -0.673 60.706 61.300 0.132 0.000 1.135 237 I CB 1.942 39.969 38.000 0.044 0.000 1.288 237 I HN 0.244 nan 8.210 nan 0.000 0.448 238 I N 7.424 128.074 120.570 0.132 0.000 2.352 238 I HA 0.407 4.445 4.170 -0.220 0.000 0.290 238 I C -0.039 176.127 176.117 0.082 0.000 1.036 238 I CA -0.017 61.363 61.300 0.132 0.000 1.336 238 I CB 0.500 38.569 38.000 0.114 0.000 1.407 238 I HN 0.423 nan 8.210 nan 0.000 0.497 239 I N 5.379 125.988 120.570 0.064 0.000 3.145 239 I HA 0.492 4.530 4.170 -0.220 0.000 0.313 239 I C -0.553 175.675 176.117 0.184 0.000 1.122 239 I CA -0.847 60.486 61.300 0.055 0.000 0.987 239 I CB 2.517 40.419 38.000 -0.164 0.000 1.236 239 I HN 0.651 nan 8.210 nan 0.000 0.453 240 H N -1.600 117.514 119.070 0.074 0.000 2.895 240 H HA 0.365 4.789 4.556 -0.221 0.000 0.373 240 H C -0.113 175.250 175.328 0.059 0.000 1.174 240 H CA -0.474 55.645 56.048 0.118 0.000 1.144 240 H CB 1.927 31.804 29.762 0.192 0.000 1.793 240 H HN 0.655 nan 8.280 nan 0.000 0.551 241 T N -0.337 114.194 114.554 -0.039 0.000 3.023 241 T HA 0.140 4.358 4.350 -0.220 0.000 0.266 241 T C 1.543 176.066 174.700 -0.295 0.000 1.093 241 T CA 0.487 62.539 62.100 -0.079 0.000 1.129 241 T CB -0.378 68.484 68.868 -0.011 0.000 0.899 241 T HN 1.424 nan 8.240 nan 0.000 0.491 242 A N 0.108 122.545 122.820 -0.638 0.000 2.905 242 A HA 0.092 4.281 4.320 -0.220 0.000 0.260 242 A C 0.888 178.275 177.584 -0.329 0.000 1.398 242 A CA 1.103 52.778 52.037 -0.602 0.000 0.840 242 A CB -2.075 16.645 19.000 -0.467 0.000 1.059 242 A HN 1.256 nan 8.150 nan 0.000 0.647 243 G N -0.931 107.699 108.800 -0.283 0.000 3.212 243 G HA2 0.678 4.506 3.960 -0.220 0.000 0.188 243 G HA3 0.678 4.506 3.960 -0.220 0.000 0.188 243 G C -0.025 174.752 174.900 -0.204 0.000 1.254 243 G CA -0.275 44.694 45.100 -0.218 0.000 0.957 243 G HN 1.221 nan 8.290 nan 0.000 0.596 244 R N -1.346 119.057 120.500 -0.161 0.000 2.560 244 R HA 0.634 4.842 4.340 -0.220 0.000 0.270 244 R C -0.204 176.023 176.300 -0.122 0.000 1.074 244 R CA -0.250 55.767 56.100 -0.137 0.000 1.140 244 R CB 1.043 31.280 30.300 -0.106 0.000 1.073 244 R HN 0.422 nan 8.270 nan 0.000 0.527 245 T N -0.493 114.003 114.554 -0.098 0.000 2.889 245 T HA 0.585 4.803 4.350 -0.220 0.000 0.278 245 T C -0.790 173.889 174.700 -0.035 0.000 0.995 245 T CA -0.363 61.708 62.100 -0.048 0.000 0.966 245 T CB 0.790 69.655 68.868 -0.005 0.000 1.237 245 T HN 0.888 nan 8.240 nan 0.000 0.591 246 c N 1.252 119.848 118.600 -0.007 0.000 2.880 246 c HA 0.741 5.179 4.570 -0.220 0.000 0.320 246 c C 0.304 174.408 174.090 0.022 0.000 1.176 246 c CA -0.790 55.529 56.329 -0.018 0.000 1.390 246 c CB 0.246 42.712 42.510 -0.073 0.000 1.846 246 c HN 0.908 nan 8.230 nan 0.000 0.478 247 N N 0.577 119.292 118.700 0.025 0.000 2.317 247 N HA 0.308 4.916 4.740 -0.220 0.000 0.199 247 N C -0.029 175.510 175.510 0.048 0.000 1.145 247 N CA 0.217 53.294 53.050 0.045 0.000 0.882 247 N CB 0.440 38.953 38.487 0.042 0.000 1.113 247 N HN 0.909 nan 8.380 nan 0.000 0.486 248 I N -1.965 118.627 120.570 0.038 0.000 2.433 248 I HA 0.515 4.553 4.170 -0.220 0.000 0.292 248 I C 0.788 176.940 176.117 0.058 0.000 1.001 248 I CA -0.703 60.625 61.300 0.047 0.000 1.119 248 I CB 2.139 40.161 38.000 0.036 0.000 1.289 248 I HN -0.208 nan 8.210 nan 0.000 0.438 249 S N 3.718 119.473 115.700 0.091 0.000 2.412 249 S HA -0.321 4.017 4.470 -0.220 0.000 0.246 249 S C 1.596 176.261 174.600 0.108 0.000 1.073 249 S CA 2.496 60.778 58.200 0.138 0.000 1.186 249 S CB -0.589 62.690 63.200 0.132 0.000 1.084 249 S HN 0.998 nan 8.310 nan 0.000 0.434 250 D N 1.071 121.519 120.400 0.080 0.000 2.228 250 D HA -0.221 4.287 4.640 -0.220 0.000 0.203 250 D C 1.728 178.050 176.300 0.037 0.000 0.988 250 D CA 1.588 55.628 54.000 0.067 0.000 0.864 250 D CB -0.445 40.387 40.800 0.053 0.000 0.928 250 D HN 0.731 nan 8.370 nan 0.000 0.469 251 E N -0.204 120.006 120.200 0.016 0.000 2.122 251 E HA -0.086 4.132 4.350 -0.220 0.000 0.190 251 E C 1.835 178.394 176.600 -0.069 0.000 0.977 251 E CA 0.744 57.134 56.400 -0.016 0.000 0.820 251 E CB -0.059 29.633 29.700 -0.013 0.000 0.770 251 E HN 0.267 nan 8.360 nan 0.000 0.462 252 c N 0.983 119.522 118.600 -0.103 0.000 2.446 252 c HA 0.025 4.463 4.570 -0.220 0.000 0.277 252 c C 2.628 176.490 174.090 -0.380 0.000 1.275 252 c CA 0.570 56.723 56.329 -0.292 0.000 1.727 252 c CB -1.028 41.237 42.510 -0.409 0.000 2.010 252 c HN 0.456 nan 8.230 nan 0.000 0.486 253 R N 0.357 120.760 120.500 -0.162 0.000 2.117 253 R HA -0.165 4.043 4.340 -0.220 0.000 0.243 253 R C 2.029 178.315 176.300 -0.023 0.000 1.143 253 R CA 1.273 57.365 56.100 -0.013 0.000 0.968 253 R CB -0.562 29.859 30.300 0.202 0.000 0.863 253 R HN 0.440 nan 8.270 nan 0.000 0.444 254 L N 0.833 122.038 121.223 -0.031 0.000 2.109 254 L HA -0.050 4.158 4.340 -0.220 0.000 0.207 254 L C 2.016 178.843 176.870 -0.073 0.000 1.086 254 L CA 1.339 56.173 54.840 -0.011 0.000 0.760 254 L CB -0.338 41.720 42.059 -0.001 0.000 0.910 254 L HN 0.146 nan 8.230 nan 0.000 0.437 255 L N -1.328 119.810 121.223 -0.142 0.000 2.131 255 L HA -0.174 4.034 4.340 -0.220 0.000 0.210 255 L C 2.262 179.000 176.870 -0.221 0.000 1.092 255 L CA 1.191 55.934 54.840 -0.161 0.000 0.759 255 L CB -0.112 41.839 42.059 -0.180 0.000 0.903 255 L HN 0.165 nan 8.230 nan 0.000 0.435 256 V N -0.139 119.546 119.914 -0.382 0.000 2.427 256 V HA -0.252 3.736 4.120 -0.220 0.000 0.248 256 V C 2.560 178.380 176.094 -0.456 0.000 1.051 256 V CA 1.652 63.586 62.300 -0.609 0.000 1.048 256 V CB -0.741 30.358 31.823 -1.206 0.000 0.666 256 V HN 0.469 nan 8.190 nan 0.000 0.456 257 R N 0.107 120.505 120.500 -0.171 0.000 2.092 257 R HA -0.134 4.074 4.340 -0.220 0.000 0.231 257 R C 2.039 178.390 176.300 0.085 0.000 1.119 257 R CA 1.579 57.764 56.100 0.142 0.000 0.970 257 R CB -0.451 29.985 30.300 0.226 0.000 0.864 257 R HN 0.513 nan 8.270 nan 0.000 0.440 258 D N 0.696 121.106 120.400 0.017 0.000 2.144 258 D HA -0.110 4.398 4.640 -0.220 0.000 0.200 258 D C 1.906 178.245 176.300 0.064 0.000 0.978 258 D CA 0.886 54.906 54.000 0.033 0.000 0.833 258 D CB -0.003 40.790 40.800 -0.011 0.000 0.961 258 D HN 0.088 nan 8.370 nan 0.000 0.470 259 I N 0.966 121.553 120.570 0.027 0.000 2.252 259 I HA -0.199 3.839 4.170 -0.220 0.000 0.245 259 I C 2.484 178.733 176.117 0.221 0.000 1.102 259 I CA 0.916 62.279 61.300 0.106 0.000 1.385 259 I CB -1.056 36.984 38.000 0.068 0.000 1.064 259 I HN 0.119 nan 8.210 nan 0.000 0.414 260 Q N 0.940 120.828 119.800 0.147 0.000 2.061 260 Q HA -0.201 4.007 4.340 -0.220 0.000 0.204 260 Q C 2.255 178.377 176.000 0.203 0.000 0.984 260 Q CA 2.520 58.435 55.803 0.187 0.000 0.846 260 Q CB 0.065 28.945 28.738 0.236 0.000 0.902 260 Q HN 0.369 nan 8.270 nan 0.000 0.421 261 S N 0.194 116.000 115.700 0.177 0.000 2.419 261 S HA -0.127 4.211 4.470 -0.220 0.000 0.233 261 S C 1.325 176.006 174.600 0.134 0.000 1.016 261 S CA 1.041 59.323 58.200 0.137 0.000 0.974 261 S CB -0.382 62.888 63.200 0.117 0.000 0.786 261 S HN 0.480 nan 8.310 nan 0.000 0.492 262 F N 0.972 120.940 119.950 0.029 0.000 2.163 262 F HA -0.040 4.355 4.527 -0.220 0.000 0.297 262 F C 1.889 177.639 175.800 -0.083 0.000 1.094 262 F CA 1.027 59.002 58.000 -0.043 0.000 1.290 262 F CB -0.365 38.581 39.000 -0.090 0.000 1.017 262 F HN 0.119 nan 8.300 nan 0.000 0.483 263 Y N 0.373 120.676 120.300 0.006 0.000 2.200 263 Y HA -0.180 4.238 4.550 -0.219 0.000 0.290 263 Y C 2.326 178.144 175.900 -0.137 0.000 1.137 263 Y CA 2.033 60.076 58.100 -0.096 0.000 1.163 263 Y CB -0.421 38.008 38.460 -0.051 0.000 0.988 263 Y HN 0.039 nan 8.280 nan 0.000 0.518 264 I N -0.605 120.008 120.570 0.072 0.000 2.162 264 I HA -0.249 3.789 4.170 -0.220 0.000 0.238 264 I C 1.704 177.795 176.117 -0.045 0.000 1.076 264 I CA 1.427 62.739 61.300 0.020 0.000 1.353 264 I CB -0.339 37.687 38.000 0.044 0.000 1.063 264 I HN 0.110 nan 8.210 nan 0.000 0.408 265 D N 0.411 120.772 120.400 -0.064 0.000 2.123 265 D HA -0.069 4.439 4.640 -0.220 0.000 0.200 265 D C 2.395 178.597 176.300 -0.164 0.000 0.976 265 D CA 0.977 54.926 54.000 -0.085 0.000 0.831 265 D CB -0.062 40.709 40.800 -0.048 0.000 0.974 265 D HN 0.176 nan 8.370 nan 0.000 0.469 266 R N -0.003 120.303 120.500 -0.322 0.000 2.074 266 R HA 0.220 4.428 4.340 -0.220 0.000 0.218 266 R C 2.334 178.378 176.300 -0.427 0.000 1.137 266 R CA 0.163 55.994 56.100 -0.449 0.000 0.998 266 R CB -0.699 29.103 30.300 -0.830 0.000 0.895 266 R HN 0.215 nan 8.270 nan 0.000 0.442 267 L N 1.616 122.526 121.223 -0.521 0.000 2.599 267 L HA 0.047 4.255 4.340 -0.220 0.000 0.230 267 L C 0.015 176.793 176.870 -0.153 0.000 1.141 267 L CA 0.214 54.858 54.840 -0.326 0.000 0.877 267 L CB -0.027 41.817 42.059 -0.358 0.000 1.009 267 L HN 0.066 nan 8.230 nan 0.000 0.447 268 K N -0.252 120.069 120.400 -0.132 0.000 3.129 268 K HA -0.164 4.024 4.320 -0.220 0.000 0.273 268 K C 0.337 176.926 176.600 -0.018 0.000 1.123 268 K CA 0.602 56.851 56.287 -0.063 0.000 0.800 268 K CB -2.203 30.265 32.500 -0.053 0.000 1.238 268 K HN 0.332 nan 8.250 nan 0.000 0.492 269 S N -1.015 114.693 115.700 0.012 0.000 2.652 269 S HA 0.246 4.584 4.470 -0.220 0.000 0.270 269 S C 1.617 176.238 174.600 0.036 0.000 1.243 269 S CA -0.114 58.122 58.200 0.059 0.000 0.999 269 S CB 1.374 64.678 63.200 0.174 0.000 0.973 269 S HN 0.438 nan 8.310 nan 0.000 0.544 270 c N 1.770 120.383 118.600 0.021 0.000 2.450 270 c HA 0.194 4.632 4.570 -0.220 0.000 0.279 270 c C 0.795 174.886 174.090 0.002 0.000 1.335 270 c CA 0.796 57.132 56.329 0.011 0.000 1.749 270 c CB -1.091 41.422 42.510 0.006 0.000 1.963 270 c HN 0.892 nan 8.230 nan 0.000 0.501 271 D N -1.916 118.470 120.400 -0.024 0.000 2.970 271 D HA 0.209 4.718 4.640 -0.220 0.000 0.344 271 D C -1.267 174.944 176.300 -0.148 0.000 1.365 271 D CA -0.488 53.484 54.000 -0.047 0.000 0.910 271 D CB 0.576 41.336 40.800 -0.067 0.000 1.445 271 D HN -0.046 nan 8.370 nan 0.000 0.532 272 I N 1.613 122.064 120.570 -0.197 0.000 2.710 272 I HA 0.215 4.253 4.170 -0.220 0.000 0.286 272 I C 1.363 177.011 176.117 -0.781 0.000 1.181 272 I CA 0.613 61.620 61.300 -0.489 0.000 1.430 272 I CB 0.662 38.514 38.000 -0.245 0.000 1.367 272 I HN 0.528 nan 8.210 nan 0.000 0.577 273 G N 7.615 115.443 108.800 -1.621 0.000 3.279 273 G HA2 -0.031 3.797 3.960 -0.220 0.000 0.230 273 G HA3 -0.031 3.797 3.960 -0.220 0.000 0.230 273 G C -0.091 174.438 174.900 -0.619 0.000 1.230 273 G CA -0.024 44.438 45.100 -1.064 0.000 0.891 273 G HN 0.647 nan 8.290 nan 0.000 0.518 274 Y N -1.392 118.724 120.300 -0.306 0.000 2.477 274 Y HA 0.266 4.687 4.550 -0.215 0.000 0.347 274 Y C 0.820 176.591 175.900 -0.215 0.000 0.981 274 Y CA -1.347 56.644 58.100 -0.182 0.000 1.033 274 Y CB 1.840 40.227 38.460 -0.121 0.000 1.245 274 Y HN -0.056 nan 8.280 nan 0.000 0.455 275 N N 1.312 119.991 118.700 -0.035 0.000 2.135 275 N HA 0.016 4.624 4.740 -0.220 0.000 0.186 275 N C -1.029 174.082 175.510 -0.664 0.000 1.027 275 N CA 1.279 54.143 53.050 -0.310 0.000 0.849 275 N CB 0.191 38.588 38.487 -0.150 0.000 1.002 275 N HN 0.360 nan 8.380 nan 0.000 0.425 276 F N -0.993 118.886 119.950 -0.118 0.000 2.626 276 F HA 0.538 4.950 4.527 -0.192 0.000 0.311 276 F C -1.021 174.721 175.800 -0.097 0.000 1.088 276 F CA -1.107 56.803 58.000 -0.149 0.000 0.949 276 F CB 1.488 40.324 39.000 -0.274 0.000 1.322 276 F HN -0.309 nan 8.300 nan 0.000 0.461 277 L N 1.689 122.991 121.223 0.131 0.000 2.333 277 L HA 0.842 5.050 4.340 -0.220 0.000 0.263 277 L C -1.053 175.821 176.870 0.007 0.000 1.014 277 L CA -0.907 53.949 54.840 0.027 0.000 0.820 277 L CB 2.142 44.206 42.059 0.008 0.000 1.352 277 L HN 0.271 nan 8.230 nan 0.000 0.421 278 V N 0.128 119.975 119.914 -0.112 0.000 2.540 278 V HA 0.873 4.862 4.120 -0.220 0.000 0.302 278 V C 0.271 176.368 176.094 0.005 0.000 1.035 278 V CA -0.598 61.612 62.300 -0.150 0.000 0.873 278 V CB 1.354 32.785 31.823 -0.654 0.000 0.992 278 V HN 0.826 nan 8.190 nan 0.000 0.428 279 G N 1.955 110.824 108.800 0.116 0.000 2.471 279 G HA2 0.508 4.336 3.960 -0.220 0.000 0.332 279 G HA3 0.508 4.336 3.960 -0.220 0.000 0.332 279 G C -0.045 174.937 174.900 0.136 0.000 1.176 279 G CA -0.473 44.697 45.100 0.116 0.000 0.949 279 G HN 0.645 nan 8.290 nan 0.000 0.488 280 Q N -0.084 119.796 119.800 0.133 0.000 2.247 280 Q HA 0.022 4.230 4.340 -0.220 0.000 0.205 280 Q C 0.261 176.322 176.000 0.102 0.000 0.896 280 Q CA 0.154 56.036 55.803 0.131 0.000 0.950 280 Q CB 0.490 29.317 28.738 0.147 0.000 1.054 280 Q HN 0.734 nan 8.270 nan 0.000 0.482 281 D N -1.016 119.449 120.400 0.109 0.000 2.340 281 D HA 0.079 4.587 4.640 -0.220 0.000 0.217 281 D C 1.137 177.486 176.300 0.082 0.000 1.081 281 D CA 0.411 54.468 54.000 0.096 0.000 0.842 281 D CB 0.254 41.125 40.800 0.118 0.000 0.934 281 D HN 0.229 nan 8.370 nan 0.000 0.511 282 G N -0.367 108.481 108.800 0.080 0.000 2.159 282 G HA2 -0.094 3.734 3.960 -0.220 0.000 0.256 282 G HA3 -0.094 3.734 3.960 -0.220 0.000 0.256 282 G C 0.370 175.285 174.900 0.026 0.000 0.977 282 G CA 0.150 45.279 45.100 0.048 0.000 0.652 282 G HN 0.848 nan 8.290 nan 0.000 0.531 283 A N -0.587 122.264 122.820 0.053 0.000 2.330 283 A HA 0.896 5.084 4.320 -0.220 0.000 0.329 283 A C -0.020 177.533 177.584 -0.052 0.000 1.135 283 A CA -0.719 51.292 52.037 -0.043 0.000 0.817 283 A CB 1.140 20.062 19.000 -0.130 0.000 1.269 283 A HN 0.682 nan 8.150 nan 0.000 0.469 284 I N 0.525 120.977 120.570 -0.198 0.000 2.412 284 I HA 0.376 4.414 4.170 -0.220 0.000 0.296 284 I C -1.432 174.530 176.117 -0.258 0.000 0.987 284 I CA -0.394 60.834 61.300 -0.120 0.000 1.180 284 I CB 1.459 39.384 38.000 -0.124 0.000 1.340 284 I HN 0.582 nan 8.210 nan 0.000 0.455 285 Y N 3.366 123.685 120.300 0.031 0.000 2.331 285 Y HA 0.251 4.668 4.550 -0.221 0.000 0.334 285 Y C 0.291 176.260 175.900 0.115 0.000 0.960 285 Y CA -0.925 57.206 58.100 0.051 0.000 1.130 285 Y CB 1.354 39.732 38.460 -0.137 0.000 1.164 285 Y HN 0.492 nan 8.280 nan 0.000 0.458 286 E N 2.239 122.622 120.200 0.305 0.000 2.351 286 E HA 0.209 4.427 4.350 -0.220 0.000 0.266 286 E C 0.444 177.090 176.600 0.077 0.000 1.031 286 E CA 0.329 56.775 56.400 0.076 0.000 0.911 286 E CB 0.708 30.457 29.700 0.082 0.000 0.986 286 E HN 0.977 nan 8.360 nan 0.000 0.446 287 G N 3.204 111.886 108.800 -0.198 0.000 2.655 287 G HA2 -0.084 3.745 3.960 -0.220 0.000 0.217 287 G HA3 -0.084 3.745 3.960 -0.220 0.000 0.217 287 G C 1.048 175.883 174.900 -0.108 0.000 1.279 287 G CA 0.672 45.726 45.100 -0.078 0.000 0.870 287 G HN 0.570 nan 8.290 nan 0.000 0.560 288 V N -2.280 117.477 119.914 -0.261 0.000 3.635 288 V HA 0.606 4.594 4.120 -0.220 0.000 0.266 288 V C 1.193 177.107 176.094 -0.300 0.000 1.316 288 V CA 0.541 62.711 62.300 -0.217 0.000 1.060 288 V CB -0.566 31.148 31.823 -0.181 0.000 0.820 288 V HN 1.516 nan 8.190 nan 0.000 0.447 289 G N -0.210 108.235 108.800 -0.592 0.000 2.610 289 G HA2 -0.233 3.595 3.960 -0.220 0.000 0.304 289 G HA3 -0.233 3.595 3.960 -0.220 0.000 0.304 289 G C -0.339 174.266 174.900 -0.491 0.000 1.309 289 G CA -0.031 44.643 45.100 -0.711 0.000 0.906 289 G HN 0.332 nan 8.290 nan 0.000 0.521 290 W N 0.047 121.281 121.300 -0.111 0.000 2.476 290 W HA 0.161 4.673 4.660 -0.245 0.000 0.281 290 W C 2.239 178.707 176.519 -0.086 0.000 1.230 290 W CA 0.746 58.072 57.345 -0.032 0.000 1.287 290 W CB 0.021 29.382 29.460 -0.164 0.000 1.108 290 W HN 0.415 nan 8.180 nan 0.000 0.567 291 N N 0.281 119.056 118.700 0.126 0.000 2.314 291 N HA 0.091 4.699 4.740 -0.220 0.000 0.200 291 N C -0.526 174.993 175.510 0.015 0.000 1.135 291 N CA 0.478 53.562 53.050 0.055 0.000 0.835 291 N CB 0.726 39.236 38.487 0.038 0.000 0.989 291 N HN -0.082 nan 8.380 nan 0.000 0.478 292 V N 0.949 120.856 119.914 -0.012 0.000 2.789 292 V HA 0.208 4.196 4.120 -0.220 0.000 0.311 292 V C -0.103 175.977 176.094 -0.023 0.000 1.073 292 V CA -0.982 61.301 62.300 -0.029 0.000 0.921 292 V CB 2.831 34.614 31.823 -0.066 0.000 1.009 292 V HN 0.007 nan 8.190 nan 0.000 0.426 293 Q N 1.493 121.289 119.800 -0.008 0.000 2.373 293 Q HA 0.485 4.694 4.340 -0.220 0.000 0.255 293 Q C 0.517 176.502 176.000 -0.024 0.000 0.980 293 Q CA 0.152 55.958 55.803 0.005 0.000 0.882 293 Q CB 1.334 30.084 28.738 0.019 0.000 1.249 293 Q HN 0.952 nan 8.270 nan 0.000 0.438 294 G N 0.307 109.100 108.800 -0.013 0.000 2.583 294 G HA2 0.478 4.306 3.960 -0.220 0.000 0.280 294 G HA3 0.478 4.306 3.960 -0.220 0.000 0.280 294 G C -0.838 174.050 174.900 -0.019 0.000 1.376 294 G CA -0.634 44.437 45.100 -0.050 0.000 1.043 294 G HN 0.595 nan 8.290 nan 0.000 0.538 295 S N -1.894 113.786 115.700 -0.034 0.000 2.381 295 S HA 0.490 4.828 4.470 -0.220 0.000 0.193 295 S C -0.013 174.656 174.600 0.114 0.000 1.287 295 S CA 0.169 58.393 58.200 0.040 0.000 1.199 295 S CB 0.901 64.119 63.200 0.030 0.000 1.214 295 S HN 1.399 nan 8.310 nan 0.000 0.444 296 S N 0.183 115.987 115.700 0.174 0.000 2.615 296 S HA 0.273 4.611 4.470 -0.220 0.000 0.277 296 S C 0.021 174.836 174.600 0.359 0.000 1.068 296 S CA -0.147 58.228 58.200 0.292 0.000 1.315 296 S CB 0.577 63.972 63.200 0.324 0.000 1.193 296 S HN 0.549 nan 8.310 nan 0.000 0.656 297 T N 4.261 118.968 114.554 0.255 0.000 3.077 297 T HA 0.472 4.691 4.350 -0.220 0.000 0.359 297 T C -3.238 171.595 174.700 0.223 0.000 1.108 297 T CA -1.058 61.195 62.100 0.254 0.000 1.170 297 T CB 1.466 70.452 68.868 0.197 0.000 1.045 297 T HN -0.022 nan 8.240 nan 0.000 0.505 298 P HA 0.270 nan 4.420 nan 0.000 0.260 298 P C 1.123 178.527 177.300 0.174 0.000 1.207 298 P CA 1.138 64.328 63.100 0.149 0.000 0.780 298 P CB 0.141 31.908 31.700 0.112 0.000 0.789 299 G N 2.270 111.137 108.800 0.111 0.000 2.218 299 G HA2 -0.291 3.537 3.960 -0.220 0.000 0.216 299 G HA3 -0.291 3.537 3.960 -0.220 0.000 0.216 299 G C 0.384 175.188 174.900 -0.159 0.000 0.994 299 G CA -0.312 44.781 45.100 -0.012 0.000 0.637 299 G HN 0.469 nan 8.290 nan 0.000 0.505 300 Y N 0.765 121.050 120.300 -0.026 0.000 2.527 300 Y HA 0.273 4.692 4.550 -0.219 0.000 0.247 300 Y C 1.907 177.804 175.900 -0.004 0.000 1.138 300 Y CA 0.045 58.103 58.100 -0.069 0.000 1.228 300 Y CB 0.455 38.823 38.460 -0.152 0.000 1.252 300 Y HN 0.119 nan 8.280 nan 0.000 0.531 301 D N 0.942 121.436 120.400 0.156 0.000 2.123 301 D HA -0.188 4.320 4.640 -0.220 0.000 0.196 301 D C 1.437 177.795 176.300 0.097 0.000 0.992 301 D CA 1.946 56.017 54.000 0.118 0.000 0.833 301 D CB -0.243 40.613 40.800 0.094 0.000 0.954 301 D HN 0.540 nan 8.370 nan 0.000 0.455 302 D N 0.633 121.077 120.400 0.074 0.000 2.363 302 D HA -0.084 4.424 4.640 -0.220 0.000 0.226 302 D C 1.523 177.877 176.300 0.091 0.000 1.020 302 D CA 0.173 54.214 54.000 0.068 0.000 0.892 302 D CB -0.291 40.536 40.800 0.045 0.000 0.900 302 D HN 0.453 nan 8.370 nan 0.000 0.531 303 I N -4.413 116.231 120.570 0.123 0.000 3.597 303 I HA 0.668 4.707 4.170 -0.220 0.000 0.323 303 I C -0.301 175.972 176.117 0.260 0.000 1.535 303 I CA -0.854 60.553 61.300 0.178 0.000 1.028 303 I CB 0.787 38.897 38.000 0.182 0.000 1.354 303 I HN -0.024 nan 8.210 nan 0.000 0.544 304 A N 1.329 124.282 122.820 0.222 0.000 2.594 304 A HA 0.863 5.051 4.320 -0.220 0.000 0.291 304 A C -1.629 176.071 177.584 0.193 0.000 1.105 304 A CA -0.554 51.633 52.037 0.251 0.000 0.694 304 A CB 1.872 21.027 19.000 0.257 0.000 1.291 304 A HN 0.290 nan 8.150 nan 0.000 0.410 305 L N 1.777 123.117 121.223 0.196 0.000 2.318 305 L HA 0.533 4.742 4.340 -0.220 0.000 0.277 305 L C 0.690 177.647 176.870 0.145 0.000 1.008 305 L CA -0.630 54.317 54.840 0.178 0.000 0.846 305 L CB 1.686 43.880 42.059 0.224 0.000 1.220 305 L HN 0.920 nan 8.230 nan 0.000 0.423 306 G N 4.164 113.031 108.800 0.111 0.000 2.355 306 G HA2 0.534 4.363 3.960 -0.220 0.000 0.276 306 G HA3 0.534 4.363 3.960 -0.220 0.000 0.276 306 G C -0.663 174.277 174.900 0.067 0.000 1.198 306 G CA -0.195 44.948 45.100 0.072 0.000 0.876 306 G HN 0.365 nan 8.290 nan 0.000 0.478 307 I N 1.831 122.429 120.570 0.046 0.000 2.410 307 I HA 0.402 4.440 4.170 -0.220 0.000 0.286 307 I C 0.346 176.467 176.117 0.006 0.000 1.009 307 I CA -0.549 60.775 61.300 0.041 0.000 1.111 307 I CB 2.279 40.327 38.000 0.079 0.000 1.262 307 I HN 0.499 nan 8.210 nan 0.000 0.443 308 T N 4.157 118.657 114.554 -0.090 0.000 2.848 308 T HA 0.661 4.879 4.350 -0.220 0.000 0.285 308 T C -0.702 174.029 174.700 0.052 0.000 0.995 308 T CA -0.513 61.557 62.100 -0.050 0.000 0.970 308 T CB 0.595 69.176 68.868 -0.479 0.000 0.976 308 T HN 0.033 nan 8.240 nan 0.000 0.441 309 F N 3.430 123.420 119.950 0.067 0.000 2.427 309 F HA 0.437 4.820 4.527 -0.239 0.000 0.352 309 F C 1.127 177.050 175.800 0.206 0.000 1.100 309 F CA -1.243 56.858 58.000 0.168 0.000 1.191 309 F CB 0.876 40.014 39.000 0.230 0.000 1.128 309 F HN 0.446 nan 8.300 nan 0.000 0.533 310 M N 3.858 123.617 119.600 0.264 0.000 2.350 310 M HA 0.412 4.760 4.480 -0.220 0.000 0.338 310 M C 0.600 176.975 176.300 0.124 0.000 1.559 310 M CA 0.459 55.831 55.300 0.121 0.000 1.217 310 M CB -0.517 32.084 32.600 0.002 0.000 1.808 310 M HN 0.867 nan 8.290 nan 0.000 0.458 311 G N 1.861 110.635 108.800 -0.043 0.000 2.362 311 G HA2 0.086 3.914 3.960 -0.220 0.000 0.288 311 G HA3 0.086 3.914 3.960 -0.220 0.000 0.288 311 G C -1.449 173.091 174.900 -0.600 0.000 1.305 311 G CA -0.997 43.887 45.100 -0.361 0.000 0.910 311 G HN 0.404 nan 8.290 nan 0.000 0.518 312 T N 0.916 114.964 114.554 -0.843 0.000 2.815 312 T HA 0.574 4.792 4.350 -0.220 0.000 0.289 312 T C -1.023 173.286 174.700 -0.652 0.000 1.000 312 T CA -0.086 61.674 62.100 -0.568 0.000 0.958 312 T CB 0.755 69.422 68.868 -0.334 0.000 0.944 312 T HN 0.434 nan 8.240 nan 0.000 0.442 313 F N 1.905 121.983 119.950 0.212 0.000 2.739 313 F HA 0.238 4.642 4.527 -0.205 0.000 0.345 313 F C 1.907 177.711 175.800 0.006 0.000 1.373 313 F CA -0.980 57.055 58.000 0.059 0.000 1.160 313 F CB 0.103 39.082 39.000 -0.035 0.000 1.137 313 F HN 0.593 nan 8.300 nan 0.000 0.524 314 T N -4.041 110.591 114.554 0.130 0.000 3.035 314 T HA 0.156 4.374 4.350 -0.220 0.000 0.259 314 T C 1.916 176.636 174.700 0.034 0.000 1.078 314 T CA 1.072 63.207 62.100 0.058 0.000 1.132 314 T CB 0.181 69.079 68.868 0.049 0.000 0.900 314 T HN 0.406 nan 8.240 nan 0.000 0.480 315 G N 0.604 109.431 108.800 0.045 0.000 2.780 315 G HA2 0.447 4.275 3.960 -0.220 0.000 0.198 315 G HA3 0.447 4.275 3.960 -0.220 0.000 0.198 315 G C 0.046 174.974 174.900 0.047 0.000 1.067 315 G CA -0.358 44.760 45.100 0.029 0.000 0.765 315 G HN 0.436 nan 8.290 nan 0.000 0.581 316 I N 3.054 123.680 120.570 0.093 0.000 2.389 316 I HA 0.392 4.430 4.170 -0.220 0.000 0.288 316 I C -2.166 174.101 176.117 0.249 0.000 0.999 316 I CA -2.733 58.643 61.300 0.127 0.000 1.129 316 I CB 2.472 40.545 38.000 0.122 0.000 1.288 316 I HN -0.062 nan 8.210 nan 0.000 0.444 317 P HA 0.404 nan 4.420 nan 0.000 0.278 317 P C -2.786 174.394 177.300 -0.199 0.000 1.266 317 P CA -1.796 61.233 63.100 -0.118 0.000 0.807 317 P CB 0.073 31.674 31.700 -0.165 0.000 1.094 318 P HA 0.128 nan 4.420 nan 0.000 0.274 318 P C -0.145 177.095 177.300 -0.100 0.000 1.231 318 P CA -0.098 62.746 63.100 -0.426 0.000 0.790 318 P CB 0.044 31.352 31.700 -0.654 0.000 0.951 319 N N 0.823 119.537 118.700 0.023 0.000 2.231 319 N HA 0.020 4.628 4.740 -0.220 0.000 0.223 319 N C 1.072 176.609 175.510 0.045 0.000 1.329 319 N CA 0.279 53.355 53.050 0.043 0.000 0.889 319 N CB -0.406 38.121 38.487 0.066 0.000 1.125 319 N HN 0.328 nan 8.380 nan 0.000 0.447 320 A N -0.079 122.766 122.820 0.042 0.000 1.933 320 A HA -0.038 4.150 4.320 -0.220 0.000 0.218 320 A C 2.248 179.862 177.584 0.051 0.000 1.175 320 A CA 2.068 54.130 52.037 0.043 0.000 0.628 320 A CB -1.585 17.433 19.000 0.029 0.000 0.814 320 A HN 0.897 nan 8.150 nan 0.000 0.444 321 A N -0.033 122.817 122.820 0.050 0.000 1.883 321 A HA 0.075 4.263 4.320 -0.220 0.000 0.217 321 A C 2.531 180.151 177.584 0.060 0.000 1.186 321 A CA 2.438 54.503 52.037 0.047 0.000 0.624 321 A CB -1.093 17.937 19.000 0.049 0.000 0.822 321 A HN 1.094 nan 8.150 nan 0.000 0.444 322 A N -0.553 122.325 122.820 0.097 0.000 1.898 322 A HA 0.033 4.221 4.320 -0.220 0.000 0.216 322 A C 2.180 179.887 177.584 0.204 0.000 1.181 322 A CA 1.402 53.520 52.037 0.134 0.000 0.620 322 A CB -0.595 18.536 19.000 0.217 0.000 0.819 322 A HN 0.464 nan 8.150 nan 0.000 0.442 323 L N -0.605 120.767 121.223 0.249 0.000 2.083 323 L HA -0.204 4.004 4.340 -0.220 0.000 0.209 323 L C 2.560 179.511 176.870 0.135 0.000 1.083 323 L CA 1.556 56.582 54.840 0.310 0.000 0.752 323 L CB -0.562 41.641 42.059 0.240 0.000 0.899 323 L HN 0.477 nan 8.230 nan 0.000 0.433 324 E N 0.040 120.271 120.200 0.051 0.000 2.106 324 E HA -0.190 4.028 4.350 -0.220 0.000 0.192 324 E C 2.268 178.837 176.600 -0.050 0.000 0.984 324 E CA 1.068 57.453 56.400 -0.026 0.000 0.806 324 E CB -0.108 29.582 29.700 -0.018 0.000 0.750 324 E HN 0.506 nan 8.360 nan 0.000 0.458 325 A N 1.226 124.029 122.820 -0.028 0.000 1.968 325 A HA 0.037 4.225 4.320 -0.220 0.000 0.217 325 A C 2.303 179.832 177.584 -0.092 0.000 1.169 325 A CA 1.277 53.277 52.037 -0.062 0.000 0.638 325 A CB -0.294 18.670 19.000 -0.060 0.000 0.812 325 A HN 0.270 nan 8.150 nan 0.000 0.446 326 A N -0.483 122.299 122.820 -0.064 0.000 1.872 326 A HA -0.158 4.030 4.320 -0.220 0.000 0.214 326 A C 2.112 179.647 177.584 -0.082 0.000 1.187 326 A CA 1.486 53.495 52.037 -0.048 0.000 0.614 326 A CB -0.526 18.575 19.000 0.169 0.000 0.826 326 A HN 0.600 nan 8.150 nan 0.000 0.442 327 Q N -0.519 119.158 119.800 -0.205 0.000 2.119 327 Q HA -0.172 4.036 4.340 -0.220 0.000 0.201 327 Q C 1.398 177.272 176.000 -0.211 0.000 0.972 327 Q CA 1.382 56.966 55.803 -0.366 0.000 0.847 327 Q CB -0.204 28.186 28.738 -0.580 0.000 0.903 327 Q HN 0.559 nan 8.270 nan 0.000 0.433 328 D N 0.646 120.953 120.400 -0.155 0.000 2.117 328 D HA -0.133 4.375 4.640 -0.220 0.000 0.197 328 D C 1.774 178.018 176.300 -0.093 0.000 0.987 328 D CA 0.647 54.579 54.000 -0.114 0.000 0.829 328 D CB -0.092 40.653 40.800 -0.091 0.000 0.961 328 D HN 0.077 nan 8.370 nan 0.000 0.460 329 L N 0.608 121.776 121.223 -0.093 0.000 2.017 329 L HA -0.141 4.067 4.340 -0.220 0.000 0.208 329 L C 2.045 178.904 176.870 -0.019 0.000 1.073 329 L CA 1.229 56.028 54.840 -0.068 0.000 0.745 329 L CB -0.307 41.659 42.059 -0.156 0.000 0.894 329 L HN -0.014 nan 8.230 nan 0.000 0.432 330 I N -0.462 120.078 120.570 -0.051 0.000 2.226 330 I HA -0.326 3.712 4.170 -0.220 0.000 0.245 330 I C 2.524 178.586 176.117 -0.091 0.000 1.100 330 I CA 1.585 62.849 61.300 -0.059 0.000 1.374 330 I CB -1.238 36.735 38.000 -0.046 0.000 1.057 330 I HN 0.554 nan 8.210 nan 0.000 0.413 331 Q N -0.134 119.610 119.800 -0.093 0.000 2.119 331 Q HA -0.243 3.965 4.340 -0.220 0.000 0.201 331 Q C 2.585 178.515 176.000 -0.118 0.000 0.972 331 Q CA 1.935 57.681 55.803 -0.096 0.000 0.847 331 Q CB -0.130 28.549 28.738 -0.099 0.000 0.903 331 Q HN 0.572 nan 8.270 nan 0.000 0.433 332 c N -0.149 118.384 118.600 -0.112 0.000 2.448 332 c HA 0.131 4.570 4.570 -0.220 0.000 0.280 332 c C 2.601 176.524 174.090 -0.277 0.000 1.398 332 c CA 0.782 57.017 56.329 -0.156 0.000 1.774 332 c CB -1.085 41.373 42.510 -0.087 0.000 1.888 332 c HN 0.655 nan 8.230 nan 0.000 0.519 333 A N 0.175 122.892 122.820 -0.171 0.000 1.897 333 A HA -0.090 4.099 4.320 -0.220 0.000 0.215 333 A C 2.263 179.672 177.584 -0.291 0.000 1.181 333 A CA 1.703 53.619 52.037 -0.201 0.000 0.620 333 A CB -0.751 18.309 19.000 0.099 0.000 0.821 333 A HN 0.684 nan 8.150 nan 0.000 0.443 334 M N -0.222 119.256 119.600 -0.203 0.000 2.132 334 M HA -0.092 4.257 4.480 -0.220 0.000 0.263 334 M C 1.820 178.017 176.300 -0.171 0.000 1.065 334 M CA 1.793 57.013 55.300 -0.133 0.000 1.122 334 M CB -0.184 32.397 32.600 -0.031 0.000 1.365 334 M HN 0.158 nan 8.290 nan 0.000 0.411 335 V N 1.108 120.900 119.914 -0.204 0.000 2.392 335 V HA -0.271 3.717 4.120 -0.220 0.000 0.249 335 V C 1.818 177.740 176.094 -0.286 0.000 1.059 335 V CA 1.873 64.052 62.300 -0.201 0.000 1.051 335 V CB -0.764 30.950 31.823 -0.181 0.000 0.658 335 V HN 0.495 nan 8.190 nan 0.000 0.455 336 K N -0.357 119.737 120.400 -0.508 0.000 2.437 336 K HA 0.310 4.498 4.320 -0.220 0.000 0.198 336 K C 1.367 177.630 176.600 -0.560 0.000 1.024 336 K CA 0.594 56.472 56.287 -0.681 0.000 1.148 336 K CB 0.360 32.093 32.500 -1.280 0.000 0.860 336 K HN 0.524 nan 8.250 nan 0.000 0.515 337 G N 0.935 109.538 108.800 -0.328 0.000 2.162 337 G HA2 -0.324 3.504 3.960 -0.220 0.000 0.260 337 G HA3 -0.324 3.504 3.960 -0.220 0.000 0.260 337 G C 0.623 175.544 174.900 0.034 0.000 0.976 337 G CA 0.324 45.359 45.100 -0.108 0.000 0.655 337 G HN 0.519 nan 8.290 nan 0.000 0.533 338 Y N -0.526 119.670 120.300 -0.174 0.000 2.352 338 Y HA 0.266 4.683 4.550 -0.222 0.000 0.292 338 Y C 1.612 177.485 175.900 -0.045 0.000 1.136 338 Y CA 0.353 58.353 58.100 -0.167 0.000 1.227 338 Y CB 0.163 38.386 38.460 -0.395 0.000 0.991 338 Y HN 0.221 nan 8.280 nan 0.000 0.545 339 L N 0.384 121.654 121.223 0.078 0.000 2.386 339 L HA 0.263 4.471 4.340 -0.220 0.000 0.271 339 L C 0.156 177.089 176.870 0.104 0.000 0.993 339 L CA -1.072 53.795 54.840 0.045 0.000 0.819 339 L CB 2.007 43.951 42.059 -0.192 0.000 1.294 339 L HN -0.042 nan 8.230 nan 0.000 0.414 340 T N -0.770 113.880 114.554 0.161 0.000 2.933 340 T HA 0.038 4.256 4.350 -0.220 0.000 0.306 340 T C -1.399 173.432 174.700 0.219 0.000 1.045 340 T CA -0.958 61.239 62.100 0.161 0.000 1.143 340 T CB 0.454 69.410 68.868 0.148 0.000 1.003 340 T HN 0.514 nan 8.240 nan 0.000 0.540 341 P HA -0.120 nan 4.420 nan 0.000 0.224 341 P C 0.569 177.978 177.300 0.182 0.000 1.142 341 P CA 1.072 64.256 63.100 0.139 0.000 0.778 341 P CB -0.004 31.743 31.700 0.078 0.000 0.764 342 N N -1.251 117.538 118.700 0.148 0.000 2.497 342 N HA -0.018 4.590 4.740 -0.220 0.000 0.284 342 N C 0.237 175.781 175.510 0.057 0.000 1.459 342 N CA -0.861 52.239 53.050 0.083 0.000 0.899 342 N CB -0.751 37.740 38.487 0.005 0.000 1.316 342 N HN 0.118 nan 8.380 nan 0.000 0.500 343 Y N 0.461 120.854 120.300 0.156 0.000 2.394 343 Y HA 0.405 4.817 4.550 -0.231 0.000 0.351 343 Y C -0.304 175.639 175.900 0.071 0.000 1.272 343 Y CA -0.755 57.380 58.100 0.057 0.000 1.508 343 Y CB 0.426 38.913 38.460 0.045 0.000 1.369 343 Y HN -0.040 nan 8.280 nan 0.000 0.639 344 L N 3.053 124.337 121.223 0.102 0.000 2.325 344 L HA 0.350 4.558 4.340 -0.220 0.000 0.281 344 L C -0.939 176.087 176.870 0.260 0.000 1.004 344 L CA -1.016 53.816 54.840 -0.012 0.000 0.823 344 L CB 1.580 43.446 42.059 -0.322 0.000 1.236 344 L HN 0.635 nan 8.230 nan 0.000 0.415 345 L N 5.571 126.980 121.223 0.310 0.000 2.305 345 L HA 0.660 4.869 4.340 -0.220 0.000 0.281 345 L C -0.286 176.773 176.870 0.315 0.000 1.085 345 L CA 0.037 55.139 54.840 0.437 0.000 0.813 345 L CB 1.480 43.880 42.059 0.568 0.000 1.157 345 L HN 0.412 nan 8.230 nan 0.000 0.436 346 V N 1.654 121.780 119.914 0.353 0.000 3.120 346 V HA 0.921 4.909 4.120 -0.220 0.000 0.303 346 V C -0.057 176.243 176.094 0.345 0.000 1.238 346 V CA -0.360 62.130 62.300 0.318 0.000 1.008 346 V CB 1.081 33.044 31.823 0.233 0.000 1.064 346 V HN 0.906 nan 8.190 nan 0.000 0.434 347 G N -0.423 108.635 108.800 0.430 0.000 2.448 347 G HA2 0.417 4.245 3.960 -0.220 0.000 0.285 347 G HA3 0.417 4.245 3.960 -0.220 0.000 0.285 347 G C 0.318 175.396 174.900 0.296 0.000 1.176 347 G CA 0.089 45.430 45.100 0.402 0.000 0.852 347 G HN 1.161 nan 8.290 nan 0.000 0.530 348 H N 0.434 119.570 119.070 0.110 0.000 2.390 348 H HA -0.222 4.203 4.556 -0.217 0.000 0.298 348 H C 2.691 178.021 175.328 0.005 0.000 1.106 348 H CA 1.685 57.762 56.048 0.047 0.000 1.297 348 H CB 0.377 30.171 29.762 0.053 0.000 1.375 348 H HN 0.578 nan 8.280 nan 0.000 0.509 349 S N 0.035 115.769 115.700 0.056 0.000 2.419 349 S HA -0.151 4.187 4.470 -0.220 0.000 0.233 349 S C 1.536 176.115 174.600 -0.035 0.000 1.016 349 S CA 1.384 59.538 58.200 -0.078 0.000 0.974 349 S CB -0.012 63.062 63.200 -0.211 0.000 0.786 349 S HN 0.441 nan 8.310 nan 0.000 0.492 350 D N 1.620 122.051 120.400 0.052 0.000 2.178 350 D HA -0.029 4.479 4.640 -0.220 0.000 0.202 350 D C 1.589 177.879 176.300 -0.016 0.000 0.974 350 D CA 1.567 55.608 54.000 0.067 0.000 0.841 350 D CB -0.039 40.854 40.800 0.154 0.000 0.953 350 D HN 0.615 nan 8.370 nan 0.000 0.478 351 V N -3.028 116.832 119.914 -0.090 0.000 2.988 351 V HA 0.782 4.770 4.120 -0.220 0.000 0.356 351 V C 0.034 176.054 176.094 -0.124 0.000 1.380 351 V CA -0.380 61.774 62.300 -0.243 0.000 1.184 351 V CB 0.064 31.399 31.823 -0.813 0.000 1.204 351 V HN 0.074 nan 8.190 nan 0.000 0.530 352 A N 0.706 123.488 122.820 -0.065 0.000 2.586 352 A HA 0.836 5.024 4.320 -0.220 0.000 0.290 352 A C -0.594 176.934 177.584 -0.093 0.000 1.086 352 A CA -0.957 51.039 52.037 -0.068 0.000 0.665 352 A CB 1.404 20.326 19.000 -0.130 0.000 1.279 352 A HN 0.271 nan 8.150 nan 0.000 0.423 353 R N 0.908 121.363 120.500 -0.076 0.000 3.266 353 R HA 0.564 4.773 4.340 -0.220 0.000 0.224 353 R C -0.284 175.955 176.300 -0.100 0.000 1.525 353 R CA 1.215 57.276 56.100 -0.065 0.000 1.364 353 R CB -0.883 29.401 30.300 -0.027 0.000 1.276 353 R HN 0.980 nan 8.270 nan 0.000 0.660 354 T N 1.113 115.584 114.554 -0.138 0.000 2.749 354 T HA 0.288 4.506 4.350 -0.220 0.000 0.310 354 T C -0.581 174.044 174.700 -0.125 0.000 1.496 354 T CA -0.641 61.373 62.100 -0.142 0.000 1.006 354 T CB 0.623 69.339 68.868 -0.252 0.000 1.457 354 T HN 0.189 nan 8.240 nan 0.000 0.497 355 L N 1.931 123.107 121.223 -0.078 0.000 2.640 355 L HA 0.428 4.636 4.340 -0.220 0.000 0.230 355 L C 1.432 178.243 176.870 -0.099 0.000 1.123 355 L CA 0.437 55.226 54.840 -0.086 0.000 0.900 355 L CB -0.119 41.913 42.059 -0.046 0.000 1.146 355 L HN 0.618 nan 8.230 nan 0.000 0.484 356 S N 1.825 117.502 115.700 -0.039 0.000 2.573 356 S HA 0.138 4.476 4.470 -0.220 0.000 0.277 356 S C -1.824 172.733 174.600 -0.073 0.000 1.346 356 S CA -0.702 57.463 58.200 -0.059 0.000 1.034 356 S CB 0.497 63.871 63.200 0.290 0.000 0.879 356 S HN 0.096 nan 8.310 nan 0.000 0.528 357 P HA 0.293 nan 4.420 nan 0.000 0.236 357 P C 0.195 177.042 177.300 -0.755 0.000 1.749 357 P CA 0.111 62.902 63.100 -0.515 0.000 0.994 357 P CB -0.736 30.883 31.700 -0.135 0.000 1.599 358 G N 1.355 109.817 108.800 -0.564 0.000 2.785 358 G HA2 -0.217 3.611 3.960 -0.220 0.000 0.686 358 G HA3 -0.217 3.611 3.960 -0.220 0.000 0.686 358 G C 0.336 175.158 174.900 -0.131 0.000 1.155 358 G CA -0.181 44.752 45.100 -0.278 0.000 0.760 358 G HN 0.238 nan 8.290 nan 0.000 0.624 359 Q N 1.415 121.165 119.800 -0.083 0.000 2.030 359 Q HA 0.066 4.274 4.340 -0.220 0.000 0.204 359 Q C 3.056 179.044 176.000 -0.022 0.000 0.986 359 Q CA 3.562 59.340 55.803 -0.042 0.000 0.843 359 Q CB -0.527 28.184 28.738 -0.045 0.000 0.904 359 Q HN 1.740 nan 8.270 nan 0.000 0.420 360 A N 0.402 123.201 122.820 -0.035 0.000 1.884 360 A HA -0.230 3.958 4.320 -0.220 0.000 0.219 360 A C 2.154 179.658 177.584 -0.134 0.000 1.197 360 A CA 1.765 53.767 52.037 -0.057 0.000 0.637 360 A CB -1.052 17.939 19.000 -0.015 0.000 0.827 360 A HN 0.526 nan 8.150 nan 0.000 0.450 361 L N -2.394 118.731 121.223 -0.164 0.000 2.156 361 L HA -0.107 4.101 4.340 -0.220 0.000 0.208 361 L C 2.470 179.145 176.870 -0.325 0.000 1.095 361 L CA 1.448 56.097 54.840 -0.318 0.000 0.770 361 L CB -0.284 41.556 42.059 -0.366 0.000 0.914 361 L HN 0.600 nan 8.230 nan 0.000 0.439 362 Y N 0.947 121.058 120.300 -0.315 0.000 2.224 362 Y HA -0.259 4.163 4.550 -0.214 0.000 0.289 362 Y C 2.416 178.096 175.900 -0.366 0.000 1.146 362 Y CA 1.771 59.687 58.100 -0.307 0.000 1.182 362 Y CB -0.126 38.210 38.460 -0.206 0.000 0.983 362 Y HN 0.306 nan 8.280 nan 0.000 0.524 363 N N 0.406 118.960 118.700 -0.244 0.000 2.142 363 N HA -0.170 4.438 4.740 -0.220 0.000 0.186 363 N C 2.009 177.267 175.510 -0.420 0.000 1.023 363 N CA 1.845 54.714 53.050 -0.301 0.000 0.852 363 N CB -0.421 37.974 38.487 -0.154 0.000 0.998 363 N HN 0.418 nan 8.380 nan 0.000 0.424 364 I N 1.426 121.738 120.570 -0.429 0.000 2.142 364 I HA -0.247 3.791 4.170 -0.220 0.000 0.240 364 I C 2.056 177.645 176.117 -0.878 0.000 1.078 364 I CA 1.064 62.076 61.300 -0.479 0.000 1.343 364 I CB -0.437 37.314 38.000 -0.416 0.000 1.046 364 I HN 0.077 nan 8.210 nan 0.000 0.405 365 I N -1.436 118.398 120.570 -1.227 0.000 2.756 365 I HA -0.126 3.912 4.170 -0.220 0.000 0.262 365 I C 2.155 177.649 176.117 -1.038 0.000 1.225 365 I CA 1.269 61.621 61.300 -1.580 0.000 1.472 365 I CB -0.877 36.416 38.000 -1.178 0.000 1.094 365 I HN -0.059 nan 8.210 nan 0.000 0.454 366 S N 0.557 115.624 115.700 -1.056 0.000 2.474 366 S HA -0.104 4.234 4.470 -0.220 0.000 0.235 366 S C 1.945 176.178 174.600 -0.612 0.000 0.997 366 S CA 1.501 58.959 58.200 -1.236 0.000 0.949 366 S CB -0.725 61.875 63.200 -1.001 0.000 0.766 366 S HN 0.833 nan 8.310 nan 0.000 0.517 367 T N -2.690 111.667 114.554 -0.329 0.000 3.037 367 T HA 0.101 4.319 4.350 -0.220 0.000 0.251 367 T C 0.282 175.087 174.700 0.174 0.000 1.079 367 T CA -0.415 61.660 62.100 -0.043 0.000 1.067 367 T CB -0.204 68.672 68.868 0.015 0.000 0.948 367 T HN 0.167 nan 8.240 nan 0.000 0.496 368 W N 3.365 124.603 121.300 -0.103 0.000 2.170 368 W HA 0.392 5.052 4.660 -0.001 0.000 0.342 368 W C -2.377 174.193 176.519 0.085 0.000 1.294 368 W CA -2.620 54.724 57.345 -0.003 0.000 1.246 368 W CB -0.725 28.738 29.460 0.006 0.000 1.156 368 W HN 0.093 nan 8.180 nan 0.000 0.572 369 P HA -0.094 nan 4.420 nan 0.000 0.269 369 P C -0.322 177.198 177.300 0.366 0.000 1.211 369 P CA 0.843 64.112 63.100 0.281 0.000 0.781 369 P CB 0.239 32.081 31.700 0.237 0.000 0.877 370 H N -2.870 116.209 119.070 0.014 0.000 3.010 370 H HA -0.218 4.212 4.556 -0.210 0.000 0.272 370 H C 0.048 175.396 175.328 0.034 0.000 1.151 370 H CA 0.309 56.281 56.048 -0.126 0.000 1.159 370 H CB -2.376 27.033 29.762 -0.589 0.000 1.295 370 H HN 0.267 nan 8.280 nan 0.000 0.344 371 F N 1.538 121.546 119.950 0.097 0.000 2.471 371 F HA 0.280 4.673 4.527 -0.223 0.000 0.353 371 F C 0.713 176.548 175.800 0.060 0.000 1.113 371 F CA -0.371 57.683 58.000 0.091 0.000 1.262 371 F CB 0.614 39.649 39.000 0.059 0.000 1.146 371 F HN -0.013 nan 8.300 nan 0.000 0.578 372 K N 6.089 125.971 120.400 -0.864 0.000 2.268 372 K HA 0.277 4.465 4.320 -0.220 0.000 0.276 372 K C -0.961 175.247 176.600 -0.653 0.000 1.080 372 K CA -0.128 55.818 56.287 -0.568 0.000 0.910 372 K CB -0.057 32.253 32.500 -0.317 0.000 1.163 372 K HN 0.897 nan 8.250 nan 0.000 0.465 373 H N 0.000 118.869 119.070 -0.335 0.000 2.539 373 H HA 0.000 4.424 4.556 -0.221 0.000 0.296 373 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 373 H CB 0.000 29.762 29.762 0.000 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496