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 1twq_1_A DATA FIRST_RESID 177 DATA SEQUENCE VcPNIIKRSA WEARETHcPK MNLPAKYVII IHTAGTScTV STDcQTVVRN DATA SEQUENCE IQSFHMDTRN FcDIGYHFLV GQDGGVYEGV GWHIQGSHTY GFNDIALGIA DATA SEQUENCE FIGYFVEKPP NAAALEAAQD LIQcAVVEGY LTPNYLLMGH SDVVNILSPG DATA SEQUENCE QALYNIISTW PHFKH 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 177 V HA 0.000 nan 4.120 nan 0.000 0.244 177 V C 0.000 176.083 176.094 -0.018 0.000 1.182 177 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 177 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 178 c N 3.509 122.113 118.600 0.007 0.000 2.653 178 c HA 0.523 5.092 4.570 -0.001 0.000 0.421 178 c C -1.353 172.720 174.090 -0.028 0.000 1.334 178 c CA 0.124 56.456 56.329 0.005 0.000 1.885 178 c CB -0.414 42.142 42.510 0.077 0.000 2.645 178 c HN 0.897 nan 8.230 nan 0.000 0.601 179 P HA 0.066 nan 4.420 nan 0.000 0.275 179 P C 0.620 177.879 177.300 -0.069 0.000 1.270 179 P CA 0.031 63.085 63.100 -0.077 0.000 0.791 179 P CB 0.451 32.085 31.700 -0.110 0.000 1.089 180 N N 0.740 119.399 118.700 -0.069 0.000 2.055 180 N HA -0.232 4.507 4.740 -0.001 0.000 0.200 180 N C 0.272 175.745 175.510 -0.061 0.000 1.037 180 N CA 1.706 54.721 53.050 -0.060 0.000 0.881 180 N CB -0.846 37.598 38.487 -0.073 0.000 1.075 180 N HN 0.516 nan 8.380 nan 0.000 0.470 181 I N -0.754 119.749 120.570 -0.112 0.000 7.571 181 I HA -0.245 3.924 4.170 -0.001 0.000 0.126 181 I C -0.466 175.619 176.117 -0.053 0.000 1.842 181 I CA 0.102 61.351 61.300 -0.085 0.000 2.038 181 I CB -1.140 36.858 38.000 -0.003 0.000 3.675 181 I HN 0.379 nan 8.210 nan 0.000 0.169 182 I N 5.759 126.246 120.570 -0.138 0.000 2.416 182 I HA 0.365 4.535 4.170 -0.001 0.000 0.288 182 I C 0.692 176.896 176.117 0.146 0.000 1.051 182 I CA -0.235 61.044 61.300 -0.035 0.000 1.375 182 I CB 0.558 38.483 38.000 -0.126 0.000 1.407 182 I HN 0.226 nan 8.210 nan 0.000 0.516 183 K N 6.011 126.486 120.400 0.126 0.000 2.276 183 K HA 0.176 4.496 4.320 -0.001 0.000 0.259 183 K C 0.970 177.588 176.600 0.030 0.000 1.001 183 K CA -0.127 56.223 56.287 0.105 0.000 0.927 183 K CB 0.542 33.060 32.500 0.031 0.000 0.969 183 K HN 0.727 nan 8.250 nan 0.000 0.490 184 R N 0.529 120.935 120.500 -0.158 0.000 2.096 184 R HA -0.191 4.149 4.340 -0.001 0.000 0.240 184 R C 2.295 178.064 176.300 -0.884 0.000 1.139 184 R CA 2.229 57.824 56.100 -0.843 0.000 0.952 184 R CB -0.430 29.523 30.300 -0.577 0.000 0.854 184 R HN 0.815 nan 8.270 nan 0.000 0.436 185 S N 0.615 116.073 115.700 -0.404 0.000 2.402 185 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 185 S C 2.181 176.674 174.600 -0.179 0.000 1.030 185 S CA 1.152 59.193 58.200 -0.266 0.000 1.003 185 S CB -0.284 62.833 63.200 -0.139 0.000 0.813 185 S HN 0.413 nan 8.310 nan 0.000 0.477 186 A N 1.759 124.519 122.820 -0.100 0.000 1.969 186 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 186 A C 1.928 179.612 177.584 0.167 0.000 1.169 186 A CA 1.065 53.138 52.037 0.060 0.000 0.635 186 A CB -0.901 18.187 19.000 0.146 0.000 0.810 186 A HN 0.986 nan 8.150 nan 0.000 0.445 187 W N -0.928 120.415 121.300 0.071 0.000 3.223 187 W HA 0.505 5.165 4.660 -0.000 0.000 0.389 187 W C -0.560 175.978 176.519 0.033 0.000 1.118 187 W CA -0.004 57.377 57.345 0.060 0.000 1.902 187 W CB -1.005 28.497 29.460 0.071 0.000 1.094 187 W HN 0.452 nan 8.180 nan 0.000 0.666 188 E N 0.807 120.969 120.200 -0.062 0.000 2.252 188 E HA -0.128 4.222 4.350 -0.001 0.000 0.218 188 E C 0.498 176.990 176.600 -0.179 0.000 1.253 188 E CA 0.654 56.993 56.400 -0.101 0.000 0.705 188 E CB -1.401 28.307 29.700 0.014 0.000 1.172 188 E HN 0.355 nan 8.360 nan 0.000 0.369 189 A N 1.383 123.844 122.820 -0.598 0.000 2.462 189 A HA 0.347 4.667 4.320 -0.001 0.000 0.243 189 A C 0.476 177.884 177.584 -0.292 0.000 1.076 189 A CA -0.056 51.551 52.037 -0.717 0.000 0.773 189 A CB 0.464 18.552 19.000 -1.519 0.000 1.010 189 A HN 0.316 nan 8.150 nan 0.000 0.493 190 R N 1.580 122.015 120.500 -0.108 0.000 2.442 190 R HA 0.177 4.516 4.340 -0.001 0.000 0.291 190 R C -0.313 175.929 176.300 -0.096 0.000 1.069 190 R CA 0.153 56.219 56.100 -0.057 0.000 1.022 190 R CB 0.510 30.818 30.300 0.014 0.000 0.976 190 R HN 0.768 nan 8.270 nan 0.000 0.443 191 E N 1.389 121.528 120.200 -0.101 0.000 2.354 191 E HA 0.114 4.464 4.350 -0.001 0.000 0.269 191 E C 0.089 176.615 176.600 -0.123 0.000 1.036 191 E CA -0.053 56.266 56.400 -0.136 0.000 0.876 191 E CB 1.279 30.900 29.700 -0.132 0.000 1.009 191 E HN 0.637 nan 8.360 nan 0.000 0.416 192 T N -0.115 114.322 114.554 -0.196 0.000 2.778 192 T HA 0.461 4.810 4.350 -0.001 0.000 0.293 192 T C -0.998 173.469 174.700 -0.388 0.000 1.144 192 T CA -0.991 61.014 62.100 -0.158 0.000 1.010 192 T CB 1.120 69.963 68.868 -0.041 0.000 1.325 192 T HN 0.491 nan 8.240 nan 0.000 0.515 193 H N -0.982 118.095 119.070 0.012 0.000 3.036 193 H HA 0.635 5.191 4.556 -0.001 0.000 0.295 193 H C -0.725 174.613 175.328 0.017 0.000 1.124 193 H CA -0.532 55.524 56.048 0.014 0.000 1.507 193 H CB 0.601 30.369 29.762 0.010 0.000 1.591 193 H HN 0.820 nan 8.280 nan 0.000 0.510 194 c N 3.441 122.090 118.600 0.082 0.000 2.486 194 c HA 0.501 5.071 4.570 -0.001 0.000 0.348 194 c C -1.817 172.308 174.090 0.058 0.000 1.203 194 c CA -1.598 54.766 56.329 0.058 0.000 1.911 194 c CB 1.549 44.075 42.510 0.027 0.000 2.340 194 c HN 0.642 nan 8.230 nan 0.000 0.511 195 P HA 0.063 nan 4.420 nan 0.000 0.264 195 P C -0.765 176.571 177.300 0.060 0.000 1.183 195 P CA 0.467 63.591 63.100 0.041 0.000 0.763 195 P CB 0.340 32.050 31.700 0.017 0.000 0.807 196 K N 1.937 122.381 120.400 0.074 0.000 2.237 196 K HA 0.306 4.625 4.320 -0.001 0.000 0.270 196 K C 0.416 177.086 176.600 0.116 0.000 1.015 196 K CA -0.618 55.733 56.287 0.106 0.000 0.949 196 K CB 0.315 32.878 32.500 0.105 0.000 0.976 196 K HN 0.389 nan 8.250 nan 0.000 0.472 197 M N 2.347 122.045 119.600 0.163 0.000 2.216 197 M HA 0.098 4.578 4.480 -0.001 0.000 0.356 197 M C -0.584 175.809 176.300 0.154 0.000 1.205 197 M CA -0.176 55.226 55.300 0.171 0.000 1.122 197 M CB 0.712 33.447 32.600 0.225 0.000 1.571 197 M HN 0.444 nan 8.290 nan 0.000 0.464 198 N N 4.286 123.059 118.700 0.123 0.000 2.439 198 N HA 0.387 5.127 4.740 -0.001 0.000 0.249 198 N C -1.839 173.736 175.510 0.108 0.000 1.003 198 N CA -0.387 52.726 53.050 0.105 0.000 0.942 198 N CB 0.365 38.898 38.487 0.075 0.000 1.115 198 N HN 0.546 nan 8.380 nan 0.000 0.505 199 L N 4.276 125.566 121.223 0.113 0.000 2.360 199 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 199 L C -1.658 175.244 176.870 0.053 0.000 1.057 199 L CA -2.151 52.746 54.840 0.095 0.000 0.803 199 L CB 0.318 42.443 42.059 0.110 0.000 1.207 199 L HN 0.576 nan 8.230 nan 0.000 0.445 200 P HA 0.468 nan 4.420 nan 0.000 0.276 200 P C -1.060 176.286 177.300 0.077 0.000 1.244 200 P CA -0.633 62.492 63.100 0.042 0.000 0.801 200 P CB 0.702 32.407 31.700 0.009 0.000 1.006 201 A N 1.520 124.400 122.820 0.101 0.000 2.304 201 A HA 0.308 4.628 4.320 -0.001 0.000 0.271 201 A C 0.675 178.334 177.584 0.124 0.000 1.091 201 A CA -0.298 51.820 52.037 0.135 0.000 0.812 201 A CB 0.266 19.354 19.000 0.146 0.000 1.056 201 A HN 0.554 nan 8.150 nan 0.000 0.489 202 K N -0.785 119.705 120.400 0.151 0.000 2.355 202 K HA 0.238 4.557 4.320 -0.001 0.000 0.198 202 K C -1.185 175.292 176.600 -0.205 0.000 1.039 202 K CA 0.504 56.760 56.287 -0.051 0.000 1.075 202 K CB 0.440 32.835 32.500 -0.175 0.000 0.870 202 K HN 0.661 nan 8.250 nan 0.000 0.540 203 Y N -0.949 119.506 120.300 0.257 0.000 2.615 203 Y HA 0.465 5.014 4.550 -0.001 0.000 0.341 203 Y C -0.575 175.460 175.900 0.224 0.000 1.089 203 Y CA -1.371 56.899 58.100 0.283 0.000 1.049 203 Y CB 1.613 40.246 38.460 0.289 0.000 1.296 203 Y HN -0.437 nan 8.280 nan 0.000 0.470 204 V N 3.152 123.309 119.914 0.405 0.000 2.588 204 V HA 0.505 4.624 4.120 -0.001 0.000 0.304 204 V C -0.765 175.456 176.094 0.212 0.000 1.042 204 V CA -0.783 61.666 62.300 0.249 0.000 0.877 204 V CB 1.948 33.897 31.823 0.210 0.000 0.996 204 V HN 0.553 nan 8.190 nan 0.000 0.425 205 I N 5.477 126.115 120.570 0.113 0.000 2.410 205 I HA 0.421 4.591 4.170 -0.001 0.000 0.286 205 I C -0.773 175.336 176.117 -0.014 0.000 1.009 205 I CA -0.613 60.708 61.300 0.034 0.000 1.111 205 I CB 1.829 39.816 38.000 -0.022 0.000 1.262 205 I HN 0.343 nan 8.210 nan 0.000 0.443 206 I N 7.348 127.945 120.570 0.046 0.000 2.416 206 I HA 0.388 4.558 4.170 -0.001 0.000 0.288 206 I C 0.230 176.353 176.117 0.010 0.000 1.051 206 I CA -0.005 61.340 61.300 0.076 0.000 1.375 206 I CB 0.566 38.616 38.000 0.085 0.000 1.407 206 I HN 0.422 nan 8.210 nan 0.000 0.516 207 I N 5.997 126.571 120.570 0.006 0.000 3.002 207 I HA 0.412 4.582 4.170 -0.001 0.000 0.310 207 I C -0.370 175.880 176.117 0.221 0.000 1.087 207 I CA -0.810 60.480 61.300 -0.018 0.000 1.017 207 I CB 2.676 40.519 38.000 -0.263 0.000 1.226 207 I HN 0.657 nan 8.210 nan 0.000 0.443 208 H N -1.066 118.088 119.070 0.141 0.000 2.717 208 H HA 0.330 4.886 4.556 -0.001 0.000 0.366 208 H C 0.123 175.518 175.328 0.112 0.000 1.132 208 H CA -0.616 55.552 56.048 0.200 0.000 1.180 208 H CB 1.718 31.647 29.762 0.278 0.000 1.678 208 H HN 0.662 nan 8.280 nan 0.000 0.537 209 T N 0.350 114.911 114.554 0.011 0.000 3.007 209 T HA -0.002 4.348 4.350 -0.001 0.000 0.270 209 T C 1.686 176.301 174.700 -0.141 0.000 1.107 209 T CA 0.614 62.699 62.100 -0.025 0.000 1.118 209 T CB -0.429 68.413 68.868 -0.044 0.000 0.889 209 T HN 1.265 nan 8.240 nan 0.000 0.506 210 A N -0.023 122.477 122.820 -0.532 0.000 3.132 210 A HA -0.021 4.299 4.320 -0.001 0.000 0.266 210 A C 1.087 178.584 177.584 -0.145 0.000 1.216 210 A CA 1.431 53.165 52.037 -0.506 0.000 0.985 210 A CB -2.192 16.645 19.000 -0.271 0.000 1.102 210 A HN 1.234 nan 8.150 nan 0.000 0.833 211 G N -1.800 106.903 108.800 -0.163 0.000 2.890 211 G HA2 0.581 4.541 3.960 -0.001 0.000 0.189 211 G HA3 0.581 4.541 3.960 -0.001 0.000 0.189 211 G C 0.190 174.996 174.900 -0.157 0.000 1.342 211 G CA 0.565 45.575 45.100 -0.149 0.000 1.026 211 G HN 0.994 nan 8.290 nan 0.000 0.579 212 T N -0.868 113.600 114.554 -0.144 0.000 2.802 212 T HA 0.398 4.748 4.350 -0.001 0.000 0.305 212 T C 0.735 175.370 174.700 -0.108 0.000 1.053 212 T CA 0.323 62.348 62.100 -0.125 0.000 1.058 212 T CB 0.627 69.430 68.868 -0.108 0.000 0.988 212 T HN 0.522 nan 8.240 nan 0.000 0.539 213 S N -0.318 115.336 115.700 -0.076 0.000 2.718 213 S HA 0.757 5.226 4.470 -0.001 0.000 0.292 213 S C -0.626 173.964 174.600 -0.016 0.000 1.125 213 S CA -0.375 57.814 58.200 -0.019 0.000 1.013 213 S CB 0.136 63.359 63.200 0.039 0.000 1.192 213 S HN 1.126 nan 8.310 nan 0.000 0.535 214 c N 0.146 118.757 118.600 0.018 0.000 3.171 214 c HA 0.759 5.329 4.570 -0.001 0.000 0.336 214 c C 0.735 174.849 174.090 0.041 0.000 1.198 214 c CA 0.012 56.340 56.329 -0.001 0.000 1.319 214 c CB 0.535 43.008 42.510 -0.062 0.000 1.682 214 c HN 0.909 nan 8.230 nan 0.000 0.497 215 T N -1.531 113.046 114.554 0.038 0.000 2.975 215 T HA 0.388 4.737 4.350 -0.001 0.000 0.257 215 T C 0.331 175.067 174.700 0.060 0.000 1.003 215 T CA 0.767 62.900 62.100 0.056 0.000 0.932 215 T CB -0.117 68.780 68.868 0.048 0.000 1.087 215 T HN 2.085 nan 8.240 nan 0.000 0.512 216 V N -1.558 118.388 119.914 0.053 0.000 2.876 216 V HA 0.740 4.860 4.120 -0.001 0.000 0.312 216 V C 1.283 177.430 176.094 0.087 0.000 1.085 216 V CA -0.472 61.866 62.300 0.065 0.000 0.945 216 V CB 1.434 33.285 31.823 0.046 0.000 1.017 216 V HN 0.049 nan 8.190 nan 0.000 0.428 217 S N 2.447 118.221 115.700 0.124 0.000 2.393 217 S HA -0.275 4.194 4.470 -0.001 0.000 0.235 217 S C 2.019 176.705 174.600 0.144 0.000 1.061 217 S CA 3.496 61.809 58.200 0.189 0.000 1.129 217 S CB -0.597 62.693 63.200 0.149 0.000 1.011 217 S HN 1.499 nan 8.310 nan 0.000 0.436 218 T N -0.285 114.324 114.554 0.092 0.000 2.684 218 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 218 T C 1.405 176.121 174.700 0.026 0.000 1.036 218 T CA 1.789 63.929 62.100 0.067 0.000 1.148 218 T CB -0.978 67.920 68.868 0.050 0.000 0.863 218 T HN 0.347 nan 8.240 nan 0.000 0.436 219 D N 0.815 121.219 120.400 0.007 0.000 2.123 219 D HA -0.046 4.594 4.640 -0.001 0.000 0.196 219 D C 2.433 178.675 176.300 -0.096 0.000 0.992 219 D CA 1.072 55.053 54.000 -0.032 0.000 0.833 219 D CB -0.928 39.858 40.800 -0.023 0.000 0.954 219 D HN 0.488 nan 8.370 nan 0.000 0.455 220 c N 0.733 119.249 118.600 -0.140 0.000 2.429 220 c HA -0.112 4.458 4.570 -0.001 0.000 0.277 220 c C 2.684 176.498 174.090 -0.460 0.000 1.262 220 c CA 0.445 56.547 56.329 -0.379 0.000 1.733 220 c CB -0.908 41.245 42.510 -0.594 0.000 2.010 220 c HN 0.417 nan 8.230 nan 0.000 0.483 221 Q N 0.036 119.706 119.800 -0.217 0.000 2.096 221 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 221 Q C 2.225 178.191 176.000 -0.056 0.000 0.982 221 Q CA 2.041 57.811 55.803 -0.055 0.000 0.850 221 Q CB -0.469 28.368 28.738 0.165 0.000 0.901 221 Q HN 0.653 nan 8.270 nan 0.000 0.422 222 T N 0.707 115.230 114.554 -0.050 0.000 2.674 222 T HA -0.127 4.223 4.350 -0.001 0.000 0.265 222 T C 2.073 176.715 174.700 -0.096 0.000 1.039 222 T CA 1.433 63.512 62.100 -0.035 0.000 1.150 222 T CB -0.303 68.547 68.868 -0.029 0.000 0.864 222 T HN 0.050 nan 8.240 nan 0.000 0.427 223 V N 1.356 121.177 119.914 -0.156 0.000 2.332 223 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 223 V C 2.658 178.605 176.094 -0.245 0.000 1.055 223 V CA 1.430 63.621 62.300 -0.183 0.000 1.038 223 V CB -0.779 30.927 31.823 -0.194 0.000 0.651 223 V HN 0.316 nan 8.190 nan 0.000 0.450 224 V N -0.006 119.677 119.914 -0.385 0.000 2.343 224 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 224 V C 2.555 178.348 176.094 -0.501 0.000 1.051 224 V CA 2.438 64.386 62.300 -0.587 0.000 1.036 224 V CB -0.792 30.409 31.823 -1.037 0.000 0.654 224 V HN 0.532 nan 8.190 nan 0.000 0.451 225 R N 0.431 120.799 120.500 -0.219 0.000 2.081 225 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 225 R C 2.163 178.496 176.300 0.056 0.000 1.131 225 R CA 1.893 58.072 56.100 0.131 0.000 0.960 225 R CB -0.276 30.181 30.300 0.261 0.000 0.856 225 R HN 0.507 nan 8.270 nan 0.000 0.436 226 N N 0.651 119.338 118.700 -0.022 0.000 2.166 226 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 226 N C 1.764 177.264 175.510 -0.018 0.000 1.019 226 N CA 1.362 54.403 53.050 -0.015 0.000 0.856 226 N CB -0.124 38.330 38.487 -0.054 0.000 0.993 226 N HN 0.326 nan 8.380 nan 0.000 0.426 227 I N 0.974 121.486 120.570 -0.097 0.000 2.315 227 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 227 I C 2.573 178.585 176.117 -0.175 0.000 1.117 227 I CA 0.868 62.074 61.300 -0.156 0.000 1.404 227 I CB -0.206 37.664 38.000 -0.217 0.000 1.071 227 I HN 0.225 nan 8.210 nan 0.000 0.419 228 Q N 0.749 120.515 119.800 -0.057 0.000 2.050 228 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 228 Q C 2.339 178.402 176.000 0.105 0.000 0.980 228 Q CA 2.206 58.057 55.803 0.081 0.000 0.840 228 Q CB 0.052 28.961 28.738 0.285 0.000 0.898 228 Q HN 0.383 nan 8.270 nan 0.000 0.424 229 S N 0.386 116.151 115.700 0.108 0.000 2.370 229 S HA -0.162 4.308 4.470 -0.001 0.000 0.226 229 S C 1.432 176.097 174.600 0.109 0.000 1.033 229 S CA 1.319 59.580 58.200 0.102 0.000 1.011 229 S CB -0.493 62.765 63.200 0.096 0.000 0.852 229 S HN 0.487 nan 8.310 nan 0.000 0.457 230 F N 1.982 121.910 119.950 -0.037 0.000 2.102 230 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 230 F C 2.136 177.930 175.800 -0.011 0.000 1.105 230 F CA 1.623 59.600 58.000 -0.039 0.000 1.239 230 F CB -0.765 38.198 39.000 -0.062 0.000 0.991 230 F HN 0.345 nan 8.300 nan 0.000 0.474 231 H N -1.010 117.912 119.070 -0.246 0.000 2.423 231 H HA -0.126 4.430 4.556 -0.001 0.000 0.297 231 H C 2.149 177.247 175.328 -0.383 0.000 1.075 231 H CA 1.423 57.184 56.048 -0.479 0.000 1.342 231 H CB 0.023 29.729 29.762 -0.094 0.000 1.395 231 H HN 0.326 nan 8.280 nan 0.000 0.530 232 M N -0.138 119.449 119.600 -0.022 0.000 2.248 232 M HA -0.098 4.382 4.480 -0.001 0.000 0.265 232 M C 1.397 177.657 176.300 -0.066 0.000 1.079 232 M CA 1.015 56.312 55.300 -0.006 0.000 1.150 232 M CB 0.247 32.880 32.600 0.054 0.000 1.366 232 M HN 0.145 nan 8.290 nan 0.000 0.433 233 D N -0.344 120.011 120.400 -0.074 0.000 2.162 233 D HA -0.087 4.553 4.640 -0.001 0.000 0.205 233 D C 2.130 178.358 176.300 -0.121 0.000 0.964 233 D CA 1.963 55.924 54.000 -0.064 0.000 0.847 233 D CB -0.292 40.503 40.800 -0.009 0.000 0.988 233 D HN 0.350 nan 8.370 nan 0.000 0.480 234 T N -1.466 112.949 114.554 -0.232 0.000 3.015 234 T HA 0.078 4.427 4.350 -0.001 0.000 0.250 234 T C 1.585 176.038 174.700 -0.411 0.000 1.057 234 T CA 0.025 61.965 62.100 -0.266 0.000 1.066 234 T CB 0.400 69.156 68.868 -0.187 0.000 0.959 234 T HN -0.158 nan 8.240 nan 0.000 0.488 235 R N 1.243 121.358 120.500 -0.642 0.000 2.265 235 R HA 0.278 4.618 4.340 -0.001 0.000 0.194 235 R C 0.394 176.396 176.300 -0.496 0.000 0.931 235 R CA 0.237 55.872 56.100 -0.774 0.000 1.032 235 R CB -0.451 28.948 30.300 -1.500 0.000 0.980 235 R HN 0.455 nan 8.270 nan 0.000 0.497 236 N N 0.194 118.714 118.700 -0.301 0.000 2.776 236 N HA -0.183 4.557 4.740 -0.001 0.000 0.250 236 N C -0.407 175.169 175.510 0.110 0.000 1.112 236 N CA 0.770 53.776 53.050 -0.073 0.000 0.733 236 N CB -1.822 36.647 38.487 -0.030 0.000 1.097 236 N HN 0.243 nan 8.380 nan 0.000 0.558 237 F N -0.258 119.631 119.950 -0.103 0.000 2.444 237 F HA 0.025 4.551 4.527 -0.001 0.000 0.331 237 F C 2.235 178.007 175.800 -0.047 0.000 1.167 237 F CA -0.792 57.151 58.000 -0.096 0.000 1.262 237 F CB 0.636 39.549 39.000 -0.146 0.000 1.196 237 F HN 0.101 nan 8.300 nan 0.000 0.583 238 c N 0.555 119.241 118.600 0.144 0.000 2.448 238 c HA -0.026 4.543 4.570 -0.001 0.000 0.280 238 c C 0.468 174.611 174.090 0.088 0.000 1.398 238 c CA 0.932 57.310 56.329 0.082 0.000 1.774 238 c CB -1.470 41.062 42.510 0.035 0.000 1.888 238 c HN 0.849 nan 8.230 nan 0.000 0.519 239 D N -2.113 118.359 120.400 0.121 0.000 2.865 239 D HA 0.174 4.814 4.640 -0.001 0.000 0.343 239 D C -1.133 175.285 176.300 0.197 0.000 1.372 239 D CA -0.540 53.535 54.000 0.126 0.000 0.862 239 D CB 0.433 41.275 40.800 0.071 0.000 1.425 239 D HN 0.131 nan 8.370 nan 0.000 0.501 240 I N 0.870 121.563 120.570 0.206 0.000 2.815 240 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 240 I C 1.625 177.837 176.117 0.157 0.000 1.209 240 I CA 0.765 62.211 61.300 0.243 0.000 1.431 240 I CB 1.032 39.133 38.000 0.169 0.000 1.351 240 I HN 0.525 nan 8.210 nan 0.000 0.585 241 G N 6.399 115.318 108.800 0.199 0.000 2.572 241 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 241 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 241 G C 0.095 174.822 174.900 -0.289 0.000 1.133 241 G CA 0.147 45.111 45.100 -0.227 0.000 0.791 241 G HN 0.626 nan 8.290 nan 0.000 0.538 242 Y N -0.872 119.494 120.300 0.111 0.000 2.376 242 Y HA 0.411 4.961 4.550 -0.001 0.000 0.325 242 Y C 1.539 177.343 175.900 -0.161 0.000 1.199 242 Y CA -1.049 57.053 58.100 0.003 0.000 1.206 242 Y CB 1.021 39.497 38.460 0.026 0.000 1.229 242 Y HN -0.015 nan 8.280 nan 0.000 0.480 243 H N 1.383 120.499 119.070 0.078 0.000 2.372 243 H HA 0.080 4.636 4.556 -0.001 0.000 0.301 243 H C -0.551 174.380 175.328 -0.662 0.000 1.065 243 H CA 1.310 57.197 56.048 -0.268 0.000 1.364 243 H CB 0.240 29.902 29.762 -0.167 0.000 1.406 243 H HN 0.455 nan 8.280 nan 0.000 0.521 244 F N -0.670 119.292 119.950 0.020 0.000 2.631 244 F HA 0.397 4.924 4.527 -0.001 0.000 0.308 244 F C -0.937 174.797 175.800 -0.109 0.000 1.097 244 F CA -1.006 56.936 58.000 -0.097 0.000 0.952 244 F CB 1.790 40.641 39.000 -0.249 0.000 1.307 244 F HN -0.290 nan 8.300 nan 0.000 0.450 245 L N 1.784 123.068 121.223 0.101 0.000 2.333 245 L HA 0.850 5.190 4.340 -0.001 0.000 0.263 245 L C -1.115 175.736 176.870 -0.032 0.000 1.014 245 L CA -0.869 53.937 54.840 -0.058 0.000 0.820 245 L CB 2.229 44.232 42.059 -0.093 0.000 1.352 245 L HN 0.284 nan 8.230 nan 0.000 0.421 246 V N 0.659 120.471 119.914 -0.170 0.000 2.483 246 V HA 0.780 4.900 4.120 -0.001 0.000 0.297 246 V C 0.293 176.397 176.094 0.018 0.000 1.027 246 V CA -0.551 61.664 62.300 -0.143 0.000 0.855 246 V CB 1.501 32.999 31.823 -0.542 0.000 0.995 246 V HN 0.838 nan 8.190 nan 0.000 0.424 247 G N 2.017 110.916 108.800 0.164 0.000 2.511 247 G HA2 0.419 4.379 3.960 -0.001 0.000 0.316 247 G HA3 0.419 4.379 3.960 -0.001 0.000 0.316 247 G C 0.234 175.235 174.900 0.169 0.000 1.210 247 G CA -0.296 44.900 45.100 0.160 0.000 0.969 247 G HN 0.521 nan 8.290 nan 0.000 0.492 248 Q N -0.036 119.862 119.800 0.163 0.000 2.482 248 Q HA -0.050 4.290 4.340 -0.001 0.000 0.209 248 Q C 1.250 177.317 176.000 0.111 0.000 0.961 248 Q CA 0.678 56.570 55.803 0.147 0.000 0.945 248 Q CB 0.278 29.108 28.738 0.153 0.000 1.012 248 Q HN 0.779 nan 8.270 nan 0.000 0.515 249 D N -1.220 119.252 120.400 0.121 0.000 2.340 249 D HA 0.041 4.681 4.640 -0.001 0.000 0.220 249 D C 1.100 177.451 176.300 0.085 0.000 1.039 249 D CA 0.622 54.684 54.000 0.104 0.000 0.866 249 D CB -0.204 40.676 40.800 0.133 0.000 0.913 249 D HN 0.192 nan 8.370 nan 0.000 0.523 250 G N -0.477 108.376 108.800 0.088 0.000 2.155 250 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.257 250 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.257 250 G C 0.561 175.470 174.900 0.015 0.000 0.983 250 G CA 0.163 45.293 45.100 0.050 0.000 0.676 250 G HN 0.814 nan 8.290 nan 0.000 0.528 251 G N -1.165 107.659 108.800 0.040 0.000 2.389 251 G HA2 0.663 4.622 3.960 -0.001 0.000 0.317 251 G HA3 0.663 4.622 3.960 -0.001 0.000 0.317 251 G C -0.260 174.545 174.900 -0.158 0.000 1.137 251 G CA -0.142 44.898 45.100 -0.100 0.000 0.870 251 G HN 0.854 nan 8.290 nan 0.000 0.496 252 V N 1.735 121.481 119.914 -0.280 0.000 2.407 252 V HA 0.314 4.434 4.120 -0.001 0.000 0.278 252 V C -0.933 174.967 176.094 -0.325 0.000 1.037 252 V CA -0.561 61.610 62.300 -0.215 0.000 0.900 252 V CB 0.579 32.269 31.823 -0.222 0.000 0.983 252 V HN 0.581 nan 8.190 nan 0.000 0.459 253 Y N 2.098 122.406 120.300 0.013 0.000 2.352 253 Y HA 0.373 4.923 4.550 -0.001 0.000 0.339 253 Y C 0.539 176.540 175.900 0.169 0.000 0.992 253 Y CA -0.760 57.376 58.100 0.061 0.000 1.100 253 Y CB 1.292 39.696 38.460 -0.093 0.000 1.192 253 Y HN 0.673 nan 8.280 nan 0.000 0.458 254 E N 2.110 122.524 120.200 0.357 0.000 2.366 254 E HA 0.249 4.599 4.350 -0.001 0.000 0.266 254 E C 0.378 177.112 176.600 0.223 0.000 1.015 254 E CA 0.185 56.714 56.400 0.215 0.000 0.906 254 E CB 0.698 30.508 29.700 0.183 0.000 0.979 254 E HN 0.951 nan 8.360 nan 0.000 0.443 255 G N 2.876 111.619 108.800 -0.094 0.000 2.722 255 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.201 255 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.201 255 G C 0.935 175.870 174.900 0.060 0.000 1.926 255 G CA 0.446 45.572 45.100 0.042 0.000 0.872 255 G HN 0.598 nan 8.290 nan 0.000 0.581 256 V N -1.469 118.379 119.914 -0.110 0.000 3.647 256 V HA 0.559 4.679 4.120 -0.001 0.000 0.279 256 V C 1.167 177.177 176.094 -0.140 0.000 1.314 256 V CA 0.386 62.641 62.300 -0.076 0.000 1.125 256 V CB -0.936 30.832 31.823 -0.091 0.000 0.907 256 V HN 1.712 nan 8.190 nan 0.000 0.434 257 G N -0.214 108.342 108.800 -0.406 0.000 2.728 257 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.294 257 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.294 257 G C -0.268 174.401 174.900 -0.383 0.000 1.342 257 G CA 0.008 44.781 45.100 -0.544 0.000 0.866 257 G HN 0.395 nan 8.290 nan 0.000 0.534 258 W N -0.980 120.182 121.300 -0.231 0.000 2.402 258 W HA 0.134 4.793 4.660 -0.000 0.000 0.286 258 W C 2.305 178.647 176.519 -0.295 0.000 1.221 258 W CA 1.269 58.419 57.345 -0.325 0.000 1.257 258 W CB -0.113 28.903 29.460 -0.740 0.000 1.120 258 W HN 0.619 nan 8.180 nan 0.000 0.551 259 H N -0.946 118.307 119.070 0.306 0.000 2.539 259 H HA 0.180 4.736 4.556 -0.000 0.000 0.269 259 H C 0.385 175.818 175.328 0.175 0.000 0.980 259 H CA 0.517 56.706 56.048 0.236 0.000 1.152 259 H CB 0.398 30.282 29.762 0.202 0.000 1.407 259 H HN -0.048 nan 8.280 nan 0.000 0.564 260 I N 1.514 122.228 120.570 0.239 0.000 2.562 260 I HA 0.117 4.287 4.170 -0.001 0.000 0.301 260 I C 0.785 177.012 176.117 0.182 0.000 1.003 260 I CA -0.979 60.417 61.300 0.160 0.000 1.127 260 I CB 2.055 40.100 38.000 0.076 0.000 1.304 260 I HN 0.090 nan 8.210 nan 0.000 0.446 261 Q N 2.372 122.241 119.800 0.116 0.000 2.395 261 Q HA 0.349 4.689 4.340 -0.001 0.000 0.271 261 Q C 0.164 176.124 176.000 -0.067 0.000 1.026 261 Q CA -0.018 55.840 55.803 0.093 0.000 0.900 261 Q CB 1.025 29.778 28.738 0.026 0.000 1.266 261 Q HN 0.873 nan 8.270 nan 0.000 0.430 262 G N 0.942 109.671 108.800 -0.118 0.000 2.522 262 G HA2 0.396 4.355 3.960 -0.001 0.000 0.304 262 G HA3 0.396 4.355 3.960 -0.001 0.000 0.304 262 G C -0.810 173.849 174.900 -0.401 0.000 1.210 262 G CA -0.604 44.282 45.100 -0.358 0.000 0.960 262 G HN 0.579 nan 8.290 nan 0.000 0.497 263 S N -0.713 114.698 115.700 -0.482 0.000 2.472 263 S HA 0.202 4.671 4.470 -0.001 0.000 0.191 263 S C 0.028 174.279 174.600 -0.582 0.000 1.244 263 S CA -0.488 57.285 58.200 -0.712 0.000 1.227 263 S CB 0.072 62.605 63.200 -1.113 0.000 1.381 263 S HN 0.857 nan 8.310 nan 0.000 0.394 264 H N -1.515 117.439 119.070 -0.192 0.000 3.205 264 H HA 0.432 4.988 4.556 -0.001 0.000 0.252 264 H C 0.018 175.511 175.328 0.274 0.000 1.015 264 H CA -0.158 55.914 56.048 0.040 0.000 1.192 264 H CB 0.430 30.276 29.762 0.140 0.000 1.474 264 H HN 0.148 nan 8.280 nan 0.000 0.484 265 T N 0.808 115.436 114.554 0.123 0.000 3.109 265 T HA 0.124 4.474 4.350 -0.001 0.000 0.311 265 T C -1.628 173.172 174.700 0.166 0.000 1.011 265 T CA -0.809 61.470 62.100 0.299 0.000 1.026 265 T CB 1.254 70.399 68.868 0.462 0.000 1.047 265 T HN 0.264 nan 8.240 nan 0.000 0.448 266 Y N 2.573 122.935 120.300 0.103 0.000 2.805 266 Y HA 0.308 4.858 4.550 -0.000 0.000 0.331 266 Y C 1.358 177.357 175.900 0.166 0.000 1.241 266 Y CA 1.613 59.759 58.100 0.077 0.000 1.546 266 Y CB -0.070 38.424 38.460 0.057 0.000 1.248 266 Y HN 1.073 nan 8.280 nan 0.000 0.559 267 G N 4.252 112.534 108.800 -0.864 0.000 2.184 267 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.264 267 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.264 267 G C 0.316 174.885 174.900 -0.551 0.000 0.975 267 G CA 0.569 45.215 45.100 -0.758 0.000 0.642 267 G HN 0.688 nan 8.290 nan 0.000 0.536 268 F N -0.037 119.769 119.950 -0.241 0.000 2.856 268 F HA 0.278 4.805 4.527 -0.001 0.000 0.338 268 F C 1.751 177.501 175.800 -0.084 0.000 1.100 268 F CA -0.005 57.919 58.000 -0.126 0.000 1.150 268 F CB 0.223 39.186 39.000 -0.062 0.000 1.101 268 F HN 0.014 nan 8.300 nan 0.000 0.548 269 N N 0.979 119.634 118.700 -0.075 0.000 2.272 269 N HA -0.154 4.586 4.740 -0.001 0.000 0.185 269 N C 1.070 176.592 175.510 0.020 0.000 1.014 269 N CA 1.767 54.720 53.050 -0.160 0.000 0.870 269 N CB -0.289 38.035 38.487 -0.271 0.000 0.975 269 N HN 0.451 nan 8.380 nan 0.000 0.433 270 D N -0.139 120.268 120.400 0.011 0.000 2.349 270 D HA 0.006 4.645 4.640 -0.001 0.000 0.214 270 D C 1.494 177.854 176.300 0.099 0.000 1.063 270 D CA 0.020 54.051 54.000 0.052 0.000 0.847 270 D CB -0.245 40.554 40.800 -0.002 0.000 0.933 270 D HN 0.531 nan 8.370 nan 0.000 0.513 271 I N -4.286 116.369 120.570 0.141 0.000 4.442 271 I HA 0.625 4.795 4.170 -0.001 0.000 0.331 271 I C -0.146 176.198 176.117 0.379 0.000 1.364 271 I CA -0.713 60.721 61.300 0.223 0.000 1.207 271 I CB 0.838 38.960 38.000 0.204 0.000 1.298 271 I HN -0.034 nan 8.210 nan 0.000 0.463 272 A N 1.944 124.998 122.820 0.389 0.000 2.393 272 A HA 0.760 5.080 4.320 -0.001 0.000 0.306 272 A C -0.921 176.885 177.584 0.369 0.000 1.050 272 A CA -0.464 51.843 52.037 0.450 0.000 0.724 272 A CB 1.419 20.743 19.000 0.539 0.000 1.248 272 A HN 0.302 nan 8.150 nan 0.000 0.424 273 L N 2.564 123.902 121.223 0.192 0.000 2.278 273 L HA 0.440 4.779 4.340 -0.001 0.000 0.287 273 L C 0.951 177.902 176.870 0.134 0.000 1.072 273 L CA -0.255 54.593 54.840 0.013 0.000 0.819 273 L CB 1.230 43.293 42.059 0.007 0.000 1.176 273 L HN 0.862 nan 8.230 nan 0.000 0.435 274 G N 5.762 114.716 108.800 0.257 0.000 2.350 274 G HA2 0.548 4.508 3.960 -0.001 0.000 0.306 274 G HA3 0.548 4.508 3.960 -0.001 0.000 0.306 274 G C -0.378 174.524 174.900 0.002 0.000 1.094 274 G CA -0.391 44.524 45.100 -0.308 0.000 0.953 274 G HN 0.503 nan 8.290 nan 0.000 0.420 275 I N 2.224 122.769 120.570 -0.042 0.000 2.330 275 I HA 0.482 4.652 4.170 -0.001 0.000 0.289 275 I C 0.355 176.379 176.117 -0.154 0.000 1.001 275 I CA -0.658 60.613 61.300 -0.047 0.000 1.193 275 I CB 1.949 39.929 38.000 -0.035 0.000 1.345 275 I HN 0.485 nan 8.210 nan 0.000 0.461 276 A N 6.849 129.499 122.820 -0.284 0.000 2.304 276 A HA 0.706 5.026 4.320 -0.001 0.000 0.314 276 A C -0.856 176.578 177.584 -0.250 0.000 1.187 276 A CA -0.386 51.434 52.037 -0.362 0.000 0.810 276 A CB 0.393 18.769 19.000 -1.039 0.000 1.183 276 A HN 0.515 nan 8.150 nan 0.000 0.487 277 F N 2.050 121.991 119.950 -0.015 0.000 2.456 277 F HA 0.297 4.823 4.527 -0.000 0.000 0.358 277 F C 0.718 176.643 175.800 0.209 0.000 1.095 277 F CA 0.046 58.114 58.000 0.113 0.000 1.216 277 F CB 0.854 39.920 39.000 0.111 0.000 1.125 277 F HN 0.380 nan 8.300 nan 0.000 0.549 278 I N 3.886 124.617 120.570 0.268 0.000 2.421 278 I HA 0.456 4.625 4.170 -0.001 0.000 0.291 278 I C 0.709 176.967 176.117 0.235 0.000 1.089 278 I CA 0.378 61.760 61.300 0.137 0.000 1.354 278 I CB -0.443 37.549 38.000 -0.014 0.000 1.413 278 I HN 0.797 nan 8.210 nan 0.000 0.513 279 G N 5.457 114.249 108.800 -0.013 0.000 2.340 279 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.282 279 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.282 279 G C -2.099 172.375 174.900 -0.710 0.000 1.312 279 G CA -0.803 44.065 45.100 -0.386 0.000 0.942 279 G HN 0.400 nan 8.290 nan 0.000 0.495 280 Y N 0.410 120.056 120.300 -1.090 0.000 2.332 280 Y HA 0.694 5.243 4.550 -0.001 0.000 0.326 280 Y C -0.648 174.817 175.900 -0.725 0.000 0.978 280 Y CA -1.323 56.354 58.100 -0.706 0.000 1.205 280 Y CB 1.006 39.234 38.460 -0.387 0.000 1.131 280 Y HN 0.398 nan 8.280 nan 0.000 0.462 281 F N 5.559 125.500 119.950 -0.016 0.000 2.928 281 F HA 0.177 4.703 4.527 -0.001 0.000 0.337 281 F C 1.171 176.827 175.800 -0.239 0.000 1.259 281 F CA -0.408 57.529 58.000 -0.104 0.000 1.267 281 F CB -0.089 38.853 39.000 -0.096 0.000 0.986 281 F HN 0.439 nan 8.300 nan 0.000 0.507 282 V N -2.559 117.160 119.914 -0.325 0.000 2.407 282 V HA -0.085 4.035 4.120 -0.001 0.000 0.245 282 V C 1.667 177.734 176.094 -0.046 0.000 1.041 282 V CA 1.712 63.888 62.300 -0.207 0.000 1.040 282 V CB -0.308 31.377 31.823 -0.229 0.000 0.671 282 V HN 0.380 nan 8.190 nan 0.000 0.455 283 E N 0.287 120.505 120.200 0.030 0.000 2.079 283 E HA 0.137 4.486 4.350 -0.001 0.000 0.191 283 E C 0.216 176.853 176.600 0.061 0.000 0.961 283 E CA 0.323 56.757 56.400 0.057 0.000 0.823 283 E CB 0.108 29.862 29.700 0.091 0.000 0.789 283 E HN 0.415 nan 8.360 nan 0.000 0.459 284 K N 1.853 122.316 120.400 0.105 0.000 2.182 284 K HA 0.365 4.684 4.320 -0.001 0.000 0.262 284 K C -2.393 174.319 176.600 0.186 0.000 0.957 284 K CA -2.330 54.027 56.287 0.117 0.000 0.842 284 K CB 1.636 34.214 32.500 0.129 0.000 1.099 284 K HN 0.005 nan 8.250 nan 0.000 0.438 285 P HA 0.390 nan 4.420 nan 0.000 0.281 285 P C -2.591 174.611 177.300 -0.162 0.000 1.281 285 P CA -1.864 61.192 63.100 -0.073 0.000 0.811 285 P CB -0.019 31.591 31.700 -0.151 0.000 1.154 286 P HA 0.128 nan 4.420 nan 0.000 0.274 286 P C -0.202 176.994 177.300 -0.174 0.000 1.231 286 P CA -0.019 62.750 63.100 -0.553 0.000 0.790 286 P CB 0.032 31.205 31.700 -0.877 0.000 0.951 287 N N 0.605 119.285 118.700 -0.034 0.000 2.326 287 N HA 0.122 4.862 4.740 -0.001 0.000 0.239 287 N C 1.041 176.559 175.510 0.013 0.000 1.301 287 N CA -0.035 53.019 53.050 0.006 0.000 0.909 287 N CB -0.396 38.115 38.487 0.040 0.000 1.156 287 N HN 0.320 nan 8.380 nan 0.000 0.462 288 A N 0.107 122.938 122.820 0.018 0.000 1.978 288 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 288 A C 2.188 179.793 177.584 0.035 0.000 1.170 288 A CA 2.149 54.201 52.037 0.025 0.000 0.636 288 A CB -1.531 17.479 19.000 0.016 0.000 0.810 288 A HN 0.890 nan 8.150 nan 0.000 0.448 289 A N -0.087 122.755 122.820 0.036 0.000 1.858 289 A HA 0.135 4.455 4.320 -0.001 0.000 0.216 289 A C 2.556 180.173 177.584 0.054 0.000 1.190 289 A CA 2.275 54.333 52.037 0.034 0.000 0.617 289 A CB -1.176 17.845 19.000 0.036 0.000 0.827 289 A HN 1.107 nan 8.150 nan 0.000 0.443 290 A N -0.147 122.730 122.820 0.095 0.000 1.865 290 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 290 A C 2.207 179.949 177.584 0.263 0.000 1.191 290 A CA 1.657 53.795 52.037 0.169 0.000 0.623 290 A CB -0.800 18.348 19.000 0.246 0.000 0.826 290 A HN 0.488 nan 8.150 nan 0.000 0.444 291 L N -0.909 120.475 121.223 0.269 0.000 2.013 291 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 291 L C 2.728 179.667 176.870 0.115 0.000 1.073 291 L CA 2.054 57.087 54.840 0.322 0.000 0.753 291 L CB -0.660 41.535 42.059 0.227 0.000 0.890 291 L HN 0.590 nan 8.230 nan 0.000 0.432 292 E N 0.247 120.462 120.200 0.025 0.000 2.058 292 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 292 E C 2.235 178.778 176.600 -0.095 0.000 0.997 292 E CA 1.326 57.686 56.400 -0.067 0.000 0.801 292 E CB -0.045 29.628 29.700 -0.045 0.000 0.746 292 E HN 0.466 nan 8.360 nan 0.000 0.450 293 A N 1.251 124.036 122.820 -0.057 0.000 1.917 293 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 293 A C 2.398 179.896 177.584 -0.142 0.000 1.182 293 A CA 2.201 54.180 52.037 -0.096 0.000 0.633 293 A CB -0.898 18.052 19.000 -0.084 0.000 0.819 293 A HN 0.437 nan 8.150 nan 0.000 0.448 294 A N -0.741 122.013 122.820 -0.111 0.000 1.865 294 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 294 A C 2.134 179.595 177.584 -0.205 0.000 1.191 294 A CA 1.723 53.684 52.037 -0.127 0.000 0.623 294 A CB -0.665 18.413 19.000 0.129 0.000 0.826 294 A HN 0.669 nan 8.150 nan 0.000 0.444 295 Q N -1.059 118.526 119.800 -0.358 0.000 2.170 295 Q HA -0.193 4.146 4.340 -0.001 0.000 0.203 295 Q C 1.721 177.560 176.000 -0.268 0.000 0.976 295 Q CA 1.340 56.864 55.803 -0.466 0.000 0.858 295 Q CB -0.226 28.106 28.738 -0.676 0.000 0.907 295 Q HN 0.705 nan 8.270 nan 0.000 0.433 296 D N 0.770 121.045 120.400 -0.208 0.000 2.117 296 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 296 D C 1.791 178.013 176.300 -0.130 0.000 0.982 296 D CA 0.531 54.443 54.000 -0.148 0.000 0.828 296 D CB 0.009 40.736 40.800 -0.122 0.000 0.967 296 D HN 0.117 nan 8.370 nan 0.000 0.464 297 L N 0.678 121.804 121.223 -0.162 0.000 1.994 297 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 297 L C 2.309 179.121 176.870 -0.096 0.000 1.071 297 L CA 1.570 56.306 54.840 -0.173 0.000 0.745 297 L CB -0.765 41.102 42.059 -0.321 0.000 0.892 297 L HN 0.108 nan 8.230 nan 0.000 0.431 298 I N -0.599 119.896 120.570 -0.124 0.000 2.194 298 I HA -0.373 3.796 4.170 -0.001 0.000 0.246 298 I C 2.656 178.708 176.117 -0.109 0.000 1.093 298 I CA 1.869 63.104 61.300 -0.109 0.000 1.355 298 I CB -0.448 37.491 38.000 -0.101 0.000 1.046 298 I HN 0.537 nan 8.210 nan 0.000 0.413 299 Q N 0.662 120.400 119.800 -0.104 0.000 2.061 299 Q HA -0.270 4.070 4.340 -0.001 0.000 0.204 299 Q C 2.641 178.606 176.000 -0.057 0.000 0.984 299 Q CA 2.501 58.255 55.803 -0.081 0.000 0.846 299 Q CB -0.165 28.520 28.738 -0.089 0.000 0.902 299 Q HN 0.787 nan 8.270 nan 0.000 0.421 300 c N -0.822 117.756 118.600 -0.036 0.000 2.446 300 c HA 0.251 4.820 4.570 -0.001 0.000 0.279 300 c C 2.599 176.680 174.090 -0.015 0.000 1.366 300 c CA 0.257 56.578 56.329 -0.014 0.000 1.763 300 c CB -1.269 41.252 42.510 0.019 0.000 1.929 300 c HN 0.541 nan 8.230 nan 0.000 0.509 301 A N 1.638 124.468 122.820 0.016 0.000 1.877 301 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 301 A C 2.405 179.949 177.584 -0.066 0.000 1.186 301 A CA 2.517 54.556 52.037 0.003 0.000 0.620 301 A CB -0.884 18.193 19.000 0.128 0.000 0.822 301 A HN 0.574 nan 8.150 nan 0.000 0.443 302 V N -0.611 119.241 119.914 -0.103 0.000 2.453 302 V HA -0.159 3.961 4.120 -0.001 0.000 0.247 302 V C 2.470 178.528 176.094 -0.058 0.000 1.048 302 V CA 1.644 63.900 62.300 -0.073 0.000 1.049 302 V CB -0.842 30.978 31.823 -0.005 0.000 0.672 302 V HN 0.326 nan 8.190 nan 0.000 0.457 303 V N 0.113 119.989 119.914 -0.063 0.000 2.358 303 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 303 V C 2.525 178.551 176.094 -0.114 0.000 1.047 303 V CA 1.730 63.989 62.300 -0.068 0.000 1.035 303 V CB -0.582 31.209 31.823 -0.054 0.000 0.658 303 V HN 0.557 nan 8.190 nan 0.000 0.452 304 E N -0.004 120.102 120.200 -0.157 0.000 2.347 304 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 304 E C 1.828 178.154 176.600 -0.457 0.000 1.008 304 E CA 0.950 57.176 56.400 -0.290 0.000 0.852 304 E CB -0.016 29.500 29.700 -0.308 0.000 0.783 304 E HN 0.698 nan 8.360 nan 0.000 0.505 305 G N 0.660 109.254 108.800 -0.343 0.000 2.144 305 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 305 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 305 G C 0.596 175.274 174.900 -0.370 0.000 0.988 305 G CA 0.234 45.144 45.100 -0.316 0.000 0.659 305 G HN 0.331 nan 8.290 nan 0.000 0.522 306 Y N -0.214 119.920 120.300 -0.278 0.000 2.516 306 Y HA 0.479 5.028 4.550 -0.001 0.000 0.291 306 Y C 1.656 177.486 175.900 -0.117 0.000 1.131 306 Y CA 0.594 58.531 58.100 -0.272 0.000 1.281 306 Y CB 0.357 38.481 38.460 -0.560 0.000 1.013 306 Y HN 0.267 nan 8.280 nan 0.000 0.554 307 L N -0.127 121.097 121.223 0.003 0.000 2.370 307 L HA 0.347 4.686 4.340 -0.001 0.000 0.266 307 L C 0.041 176.935 176.870 0.040 0.000 1.002 307 L CA -1.162 53.678 54.840 -0.000 0.000 0.818 307 L CB 2.125 44.078 42.059 -0.177 0.000 1.325 307 L HN -0.063 nan 8.230 nan 0.000 0.418 308 T N -1.726 112.889 114.554 0.102 0.000 2.926 308 T HA 0.143 4.493 4.350 -0.001 0.000 0.307 308 T C -1.606 173.221 174.700 0.211 0.000 1.059 308 T CA -1.297 60.868 62.100 0.108 0.000 1.122 308 T CB 0.829 69.743 68.868 0.076 0.000 0.972 308 T HN 0.481 nan 8.240 nan 0.000 0.545 309 P HA -0.095 nan 4.420 nan 0.000 0.223 309 P C 0.563 177.995 177.300 0.220 0.000 1.144 309 P CA 0.958 64.163 63.100 0.176 0.000 0.783 309 P CB 0.010 31.762 31.700 0.086 0.000 0.771 310 N N -0.842 117.939 118.700 0.135 0.000 2.401 310 N HA -0.029 4.710 4.740 -0.001 0.000 0.264 310 N C 0.227 175.684 175.510 -0.088 0.000 1.238 310 N CA -1.074 51.969 53.050 -0.012 0.000 0.889 310 N CB -1.091 37.353 38.487 -0.071 0.000 1.196 310 N HN 0.153 nan 8.380 nan 0.000 0.511 311 Y N 0.260 120.616 120.300 0.094 0.000 2.546 311 Y HA 0.425 4.974 4.550 -0.001 0.000 0.351 311 Y C -0.358 175.574 175.900 0.053 0.000 1.266 311 Y CA -0.790 57.322 58.100 0.018 0.000 1.487 311 Y CB 0.460 38.967 38.460 0.077 0.000 1.365 311 Y HN -0.054 nan 8.280 nan 0.000 0.642 312 L N 3.255 124.498 121.223 0.034 0.000 2.365 312 L HA 0.435 4.775 4.340 -0.001 0.000 0.273 312 L C -0.987 176.077 176.870 0.323 0.000 1.000 312 L CA -1.171 53.689 54.840 0.033 0.000 0.819 312 L CB 1.854 43.913 42.059 0.001 0.000 1.284 312 L HN 0.754 nan 8.230 nan 0.000 0.418 313 L N 5.388 126.757 121.223 0.244 0.000 2.309 313 L HA 0.770 5.110 4.340 -0.001 0.000 0.282 313 L C -0.440 176.482 176.870 0.087 0.000 1.036 313 L CA 0.025 55.050 54.840 0.310 0.000 0.806 313 L CB 1.255 43.574 42.059 0.433 0.000 1.220 313 L HN 0.685 nan 8.230 nan 0.000 0.429 314 M N 2.773 122.445 119.600 0.120 0.000 2.682 314 M HA 0.719 5.199 4.480 -0.001 0.000 0.272 314 M C -0.407 175.966 176.300 0.121 0.000 1.232 314 M CA -0.697 54.613 55.300 0.017 0.000 0.849 314 M CB 1.313 33.852 32.600 -0.100 0.000 1.695 314 M HN 0.622 nan 8.290 nan 0.000 0.481 315 G N -0.738 108.180 108.800 0.197 0.000 2.451 315 G HA2 0.394 4.353 3.960 -0.001 0.000 0.303 315 G HA3 0.394 4.353 3.960 -0.001 0.000 0.303 315 G C 0.011 175.047 174.900 0.225 0.000 1.166 315 G CA -0.377 44.859 45.100 0.227 0.000 0.884 315 G HN 1.043 nan 8.290 nan 0.000 0.514 316 H N 0.360 119.490 119.070 0.100 0.000 2.265 316 H HA -0.244 4.311 4.556 -0.001 0.000 0.293 316 H C 2.752 178.112 175.328 0.052 0.000 1.089 316 H CA 1.893 57.986 56.048 0.075 0.000 1.244 316 H CB 0.280 30.108 29.762 0.109 0.000 1.355 316 H HN 0.568 nan 8.280 nan 0.000 0.485 317 S N 0.039 115.836 115.700 0.161 0.000 2.584 317 S HA -0.117 4.352 4.470 -0.001 0.000 0.240 317 S C 1.197 175.815 174.600 0.030 0.000 0.975 317 S CA 1.296 59.513 58.200 0.028 0.000 0.949 317 S CB 0.052 63.212 63.200 -0.066 0.000 0.761 317 S HN 0.406 nan 8.310 nan 0.000 0.536 318 D N 0.991 121.448 120.400 0.095 0.000 2.271 318 D HA 0.108 4.747 4.640 -0.001 0.000 0.206 318 D C 1.829 178.129 176.300 -0.000 0.000 0.967 318 D CA 0.596 54.638 54.000 0.070 0.000 0.867 318 D CB 0.220 41.078 40.800 0.097 0.000 0.960 318 D HN 0.424 nan 8.370 nan 0.000 0.509 319 V N 0.247 120.140 119.914 -0.036 0.000 2.672 319 V HA 0.053 4.173 4.120 -0.001 0.000 0.242 319 V C 1.062 177.165 176.094 0.015 0.000 1.059 319 V CA 0.467 62.719 62.300 -0.080 0.000 1.081 319 V CB 0.473 32.119 31.823 -0.296 0.000 0.752 319 V HN 0.009 nan 8.190 nan 0.000 0.472 320 V N -2.050 117.868 119.914 0.007 0.000 3.141 320 V HA 0.611 4.730 4.120 -0.001 0.000 0.312 320 V C -0.549 175.531 176.094 -0.022 0.000 1.157 320 V CA -1.203 61.105 62.300 0.014 0.000 1.041 320 V CB 1.804 33.640 31.823 0.022 0.000 1.071 320 V HN 0.210 nan 8.190 nan 0.000 0.441 321 N N 1.506 120.196 118.700 -0.017 0.000 2.466 321 N HA 0.451 5.191 4.740 -0.001 0.000 0.263 321 N C -0.848 174.641 175.510 -0.035 0.000 1.178 321 N CA 0.166 53.202 53.050 -0.023 0.000 0.983 321 N CB -0.286 38.193 38.487 -0.014 0.000 1.331 321 N HN 0.893 nan 8.380 nan 0.000 0.500 322 I N 1.999 122.539 120.570 -0.051 0.000 2.827 322 I HA 0.241 4.411 4.170 -0.001 0.000 0.298 322 I C -1.173 174.937 176.117 -0.012 0.000 1.235 322 I CA -1.008 60.265 61.300 -0.045 0.000 1.021 322 I CB 1.442 39.347 38.000 -0.158 0.000 1.259 322 I HN 0.172 nan 8.210 nan 0.000 0.427 323 L N 5.787 127.038 121.223 0.048 0.000 2.423 323 L HA 0.448 4.788 4.340 -0.001 0.000 0.249 323 L C -0.496 176.459 176.870 0.141 0.000 1.276 323 L CA 0.706 55.585 54.840 0.065 0.000 1.199 323 L CB -0.713 41.416 42.059 0.116 0.000 1.407 323 L HN 0.649 nan 8.230 nan 0.000 0.410 324 S N 4.373 120.080 115.700 0.012 0.000 2.542 324 S HA 0.571 5.041 4.470 -0.001 0.000 0.276 324 S C -2.585 171.998 174.600 -0.028 0.000 1.148 324 S CA -0.576 57.587 58.200 -0.062 0.000 0.886 324 S CB 2.272 65.754 63.200 0.470 0.000 1.109 324 S HN 0.338 nan 8.310 nan 0.000 0.458 325 P HA 0.332 nan 4.420 nan 0.000 0.254 325 P C 0.445 177.289 177.300 -0.759 0.000 1.494 325 P CA 0.454 63.282 63.100 -0.454 0.000 0.961 325 P CB -0.403 31.243 31.700 -0.090 0.000 1.493 326 G N 1.288 109.728 108.800 -0.600 0.000 3.209 326 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.686 326 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.686 326 G C 0.440 175.234 174.900 -0.177 0.000 1.065 326 G CA -0.641 44.225 45.100 -0.390 0.000 0.812 326 G HN -0.005 nan 8.290 nan 0.000 0.573 327 Q N 0.965 120.680 119.800 -0.141 0.000 2.096 327 Q HA -0.278 4.062 4.340 -0.001 0.000 0.208 327 Q C 3.129 179.105 176.000 -0.039 0.000 0.993 327 Q CA 3.073 58.828 55.803 -0.081 0.000 0.862 327 Q CB -0.610 28.079 28.738 -0.081 0.000 0.915 327 Q HN 1.385 nan 8.270 nan 0.000 0.416 328 A N 0.818 123.602 122.820 -0.060 0.000 1.873 328 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 328 A C 2.189 179.691 177.584 -0.138 0.000 1.193 328 A CA 1.576 53.574 52.037 -0.066 0.000 0.629 328 A CB -0.928 18.059 19.000 -0.021 0.000 0.826 328 A HN 0.406 nan 8.150 nan 0.000 0.447 329 L N -2.250 118.868 121.223 -0.175 0.000 2.093 329 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 329 L C 2.508 179.168 176.870 -0.349 0.000 1.085 329 L CA 1.831 56.461 54.840 -0.350 0.000 0.755 329 L CB -0.374 41.444 42.059 -0.403 0.000 0.904 329 L HN 0.605 nan 8.230 nan 0.000 0.435 330 Y N 1.192 121.297 120.300 -0.325 0.000 2.128 330 Y HA -0.339 4.211 4.550 -0.001 0.000 0.284 330 Y C 2.474 178.149 175.900 -0.374 0.000 1.154 330 Y CA 2.185 60.100 58.100 -0.310 0.000 1.149 330 Y CB -0.233 38.106 38.460 -0.202 0.000 0.976 330 Y HN 0.305 nan 8.280 nan 0.000 0.505 331 N N 0.318 118.944 118.700 -0.125 0.000 2.205 331 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 331 N C 1.728 177.019 175.510 -0.365 0.000 1.015 331 N CA 1.674 54.606 53.050 -0.196 0.000 0.862 331 N CB -0.250 38.181 38.487 -0.092 0.000 0.986 331 N HN 0.395 nan 8.380 nan 0.000 0.429 332 I N 1.644 121.960 120.570 -0.423 0.000 2.162 332 I HA -0.150 4.020 4.170 -0.001 0.000 0.238 332 I C 2.420 178.008 176.117 -0.881 0.000 1.076 332 I CA 0.708 61.716 61.300 -0.488 0.000 1.353 332 I CB -1.234 36.507 38.000 -0.432 0.000 1.063 332 I HN 0.085 nan 8.210 nan 0.000 0.408 333 I N 0.398 120.235 120.570 -1.221 0.000 2.567 333 I HA -0.214 3.955 4.170 -0.001 0.000 0.257 333 I C 2.563 177.940 176.117 -1.234 0.000 1.184 333 I CA 1.661 61.945 61.300 -1.693 0.000 1.451 333 I CB -0.620 36.630 38.000 -1.251 0.000 1.089 333 I HN 0.201 nan 8.210 nan 0.000 0.441 334 S N 1.047 115.951 115.700 -1.327 0.000 2.469 334 S HA -0.178 4.291 4.470 -0.001 0.000 0.238 334 S C 1.897 175.899 174.600 -0.997 0.000 0.998 334 S CA 1.461 58.549 58.200 -1.853 0.000 0.957 334 S CB -1.312 61.087 63.200 -1.335 0.000 0.764 334 S HN 0.763 nan 8.310 nan 0.000 0.514 335 T N -3.393 110.832 114.554 -0.548 0.000 3.086 335 T HA 0.227 4.577 4.350 -0.001 0.000 0.250 335 T C 0.288 175.063 174.700 0.126 0.000 1.074 335 T CA -0.755 61.263 62.100 -0.137 0.000 0.988 335 T CB -0.335 68.504 68.868 -0.048 0.000 0.988 335 T HN 0.366 nan 8.240 nan 0.000 0.530 336 W N 3.355 124.585 121.300 -0.117 0.000 2.086 336 W HA 0.454 5.113 4.660 -0.001 0.000 0.355 336 W C -2.148 174.409 176.519 0.065 0.000 1.313 336 W CA -2.713 54.625 57.345 -0.011 0.000 1.358 336 W CB -0.470 28.995 29.460 0.008 0.000 1.166 336 W HN 0.010 nan 8.180 nan 0.000 0.630 337 P HA -0.019 nan 4.420 nan 0.000 0.272 337 P C -0.233 177.241 177.300 0.290 0.000 1.223 337 P CA 0.637 63.879 63.100 0.238 0.000 0.784 337 P CB 0.522 32.278 31.700 0.093 0.000 0.923 338 H N -2.314 116.777 119.070 0.034 0.000 3.179 338 H HA -0.216 4.340 4.556 -0.001 0.000 0.250 338 H C 0.066 175.362 175.328 -0.053 0.000 1.142 338 H CA -0.205 55.775 56.048 -0.113 0.000 1.165 338 H CB -1.583 27.881 29.762 -0.498 0.000 1.253 338 H HN 0.377 nan 8.280 nan 0.000 0.325 339 F N 2.857 122.779 119.950 -0.047 0.000 2.538 339 F HA 0.110 4.637 4.527 -0.001 0.000 0.371 339 F C 1.062 176.704 175.800 -0.263 0.000 1.087 339 F CA 0.054 57.944 58.000 -0.183 0.000 1.250 339 F CB 0.528 39.317 39.000 -0.351 0.000 1.110 339 F HN -0.061 nan 8.300 nan 0.000 0.570 340 K N 6.098 125.927 120.400 -0.951 0.000 2.034 340 K HA 0.004 4.323 4.320 -0.001 0.000 0.225 340 K C 0.055 176.318 176.600 -0.562 0.000 1.190 340 K CA 0.055 55.988 56.287 -0.590 0.000 1.152 340 K CB -0.548 31.692 32.500 -0.433 0.000 1.300 340 K HN 0.770 nan 8.250 nan 0.000 0.268 341 H N 0.000 118.995 119.070 -0.124 0.000 2.539 341 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 341 H CA 0.000 56.120 56.048 0.121 0.000 1.023 341 H CB 0.000 29.844 29.762 0.137 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496