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 3nzy_1_A DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNMTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLMVY VVKTSIKIPS SHNLMKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDI 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.635 177.584 0.085 0.000 1.274 161 A CA 0.000 52.080 52.037 0.071 0.000 0.836 161 A CB 0.000 19.043 19.000 0.072 0.000 0.831 162 Q N 1.139 121.010 119.800 0.118 0.000 2.333 162 Q HA 0.251 4.591 4.340 0.000 0.000 0.299 162 Q C -2.208 173.882 176.000 0.151 0.000 1.067 162 Q CA -0.648 55.235 55.803 0.133 0.000 0.943 162 Q CB -0.297 28.541 28.738 0.166 0.000 1.233 162 Q HN 0.357 nan 8.270 nan 0.000 0.401 163 P HA 0.145 nan 4.420 nan 0.000 0.269 163 P C -0.777 176.685 177.300 0.270 0.000 1.215 163 P CA 0.078 63.218 63.100 0.066 0.000 0.780 163 P CB 0.361 32.162 31.700 0.169 0.000 0.898 164 F N -1.605 118.473 119.950 0.212 0.000 2.793 164 F HA 0.745 5.272 4.527 0.000 0.000 0.316 164 F C -2.211 173.681 175.800 0.152 0.000 1.147 164 F CA -1.750 56.399 58.000 0.249 0.000 0.930 164 F CB 0.318 39.472 39.000 0.258 0.000 1.277 164 F HN 0.506 nan 8.300 nan 0.000 0.443 165 A N 1.315 124.495 122.820 0.601 0.000 2.520 165 A HA 0.693 5.013 4.320 0.000 0.000 0.298 165 A C -2.403 175.361 177.584 0.300 0.000 1.051 165 A CA -0.643 51.605 52.037 0.352 0.000 0.690 165 A CB 1.308 20.291 19.000 -0.028 0.000 1.281 165 A HN 1.285 nan 8.150 nan 0.000 0.402 166 H N 1.773 120.930 119.070 0.146 0.000 2.860 166 H HA 0.626 5.182 4.556 0.000 0.000 0.312 166 H C -1.357 173.968 175.328 -0.005 0.000 0.995 166 H CA -0.378 55.701 56.048 0.052 0.000 1.311 166 H CB 0.607 30.451 29.762 0.138 0.000 1.478 166 H HN 0.547 nan 8.280 nan 0.000 0.508 167 L N 4.605 125.584 121.223 -0.406 0.000 2.289 167 L HA 0.456 4.796 4.340 0.000 0.000 0.285 167 L C 0.476 177.364 176.870 0.030 0.000 1.049 167 L CA -0.807 53.903 54.840 -0.217 0.000 0.804 167 L CB 1.514 43.263 42.059 -0.517 0.000 1.195 167 L HN 0.639 nan 8.230 nan 0.000 0.428 168 T N -0.203 114.532 114.554 0.302 0.000 2.940 168 T HA 0.572 4.922 4.350 0.000 0.000 0.288 168 T C -0.269 174.690 174.700 0.431 0.000 1.033 168 T CA -0.773 61.588 62.100 0.435 0.000 1.033 168 T CB 2.129 71.227 68.868 0.383 0.000 1.079 168 T HN 0.338 nan 8.240 nan 0.000 0.496 169 I N 1.917 122.632 120.570 0.241 0.000 2.634 169 I HA 0.225 4.395 4.170 0.000 0.000 0.284 169 I C 0.534 176.317 176.117 -0.557 0.000 1.124 169 I CA -0.335 60.821 61.300 -0.239 0.000 1.417 169 I CB 0.381 38.172 38.000 -0.349 0.000 1.396 169 I HN 0.875 nan 8.210 nan 0.000 0.571 170 N N 5.528 123.814 118.700 -0.691 0.000 2.402 170 N HA 0.203 4.943 4.740 0.000 0.000 0.259 170 N C 1.138 176.377 175.510 -0.452 0.000 1.167 170 N CA 0.356 52.898 53.050 -0.845 0.000 0.949 170 N CB 0.710 38.904 38.487 -0.488 0.000 1.212 170 N HN 0.856 nan 8.380 nan 0.000 0.493 171 A N 3.476 126.094 122.820 -0.337 0.000 2.042 171 A HA -0.197 4.123 4.320 0.000 0.000 0.222 171 A C 1.778 179.321 177.584 -0.068 0.000 1.167 171 A CA 1.998 53.970 52.037 -0.108 0.000 0.649 171 A CB -0.388 18.629 19.000 0.028 0.000 0.809 171 A HN 0.737 nan 8.150 nan 0.000 0.457 172 A N -1.571 121.222 122.820 -0.046 0.000 2.465 172 A HA 0.492 4.812 4.320 0.000 0.000 0.255 172 A C 0.913 178.473 177.584 -0.039 0.000 1.274 172 A CA 0.648 52.677 52.037 -0.012 0.000 0.920 172 A CB 0.203 19.222 19.000 0.032 0.000 1.033 172 A HN 0.328 nan 8.150 nan 0.000 0.516 173 S N 0.317 115.963 115.700 -0.090 0.000 2.901 173 S HA 0.325 4.795 4.470 0.000 0.000 0.248 173 S C -0.135 174.388 174.600 -0.129 0.000 1.021 173 S CA -0.400 57.748 58.200 -0.086 0.000 1.090 173 S CB -0.261 62.893 63.200 -0.076 0.000 1.039 173 S HN 0.430 nan 8.310 nan 0.000 0.514 174 I N 3.269 123.759 120.570 -0.133 0.000 2.598 174 I HA 0.161 4.331 4.170 0.000 0.000 0.284 174 I C -2.072 173.996 176.117 -0.082 0.000 1.140 174 I CA -1.646 59.571 61.300 -0.139 0.000 1.420 174 I CB 0.052 37.979 38.000 -0.123 0.000 1.387 174 I HN 0.048 nan 8.210 nan 0.000 0.553 175 P HA 0.036 nan 4.420 nan 0.000 0.270 175 P C 0.464 177.752 177.300 -0.019 0.000 1.223 175 P CA -0.252 62.825 63.100 -0.038 0.000 0.785 175 P CB 0.638 32.318 31.700 -0.032 0.000 0.923 176 S N -0.531 115.166 115.700 -0.005 0.000 2.492 176 S HA 0.143 4.613 4.470 0.000 0.000 0.218 176 S C 1.317 175.917 174.600 0.000 0.000 1.016 176 S CA 0.199 58.401 58.200 0.004 0.000 0.916 176 S CB -0.956 62.251 63.200 0.010 0.000 0.791 176 S HN 0.572 nan 8.310 nan 0.000 0.513 177 G N 1.301 110.101 108.800 -0.000 0.000 2.413 177 G HA2 0.256 4.216 3.960 0.000 0.000 0.300 177 G HA3 0.256 4.216 3.960 0.000 0.000 0.300 177 G C 0.393 175.229 174.900 -0.107 0.000 1.370 177 G CA 0.285 45.361 45.100 -0.040 0.000 1.110 177 G HN 0.456 nan 8.290 nan 0.000 0.596 178 S N -0.570 114.959 115.700 -0.285 0.000 2.629 178 S HA 0.221 4.691 4.470 0.000 0.000 0.236 178 S C 0.136 174.511 174.600 -0.374 0.000 1.010 178 S CA -0.392 57.626 58.200 -0.303 0.000 0.981 178 S CB 0.038 63.036 63.200 -0.337 0.000 0.919 178 S HN 0.541 nan 8.310 nan 0.000 0.514 179 H N 2.001 121.073 119.070 0.002 0.000 2.505 179 H HA 0.324 4.880 4.556 0.000 0.000 0.355 179 H C 0.294 175.625 175.328 0.005 0.000 1.179 179 H CA -0.350 55.697 56.048 -0.002 0.000 1.343 179 H CB 0.498 30.254 29.762 -0.010 0.000 1.501 179 H HN 0.061 nan 8.280 nan 0.000 0.569 180 K N 1.546 122.018 120.400 0.119 0.000 2.511 180 K HA 0.101 4.422 4.320 0.000 0.000 0.280 180 K C -0.302 176.332 176.600 0.056 0.000 1.008 180 K CA 0.160 56.492 56.287 0.075 0.000 1.050 180 K CB 0.148 32.668 32.500 0.033 0.000 0.889 180 K HN 0.445 nan 8.250 nan 0.000 0.484 181 V N 0.097 120.037 119.914 0.043 0.000 3.130 181 V HA 0.393 4.513 4.120 0.000 0.000 0.310 181 V C -0.341 175.760 176.094 0.012 0.000 1.158 181 V CA -1.046 61.265 62.300 0.019 0.000 1.029 181 V CB 1.858 33.689 31.823 0.014 0.000 1.057 181 V HN 0.641 nan 8.190 nan 0.000 0.436 182 T N 3.752 118.305 114.554 -0.002 0.000 2.814 182 T HA 0.476 4.826 4.350 0.000 0.000 0.297 182 T C 0.061 174.766 174.700 0.008 0.000 0.956 182 T CA 0.018 62.121 62.100 0.004 0.000 1.123 182 T CB 0.204 69.070 68.868 -0.004 0.000 0.902 182 T HN 0.580 nan 8.240 nan 0.000 0.528 183 L N 3.639 124.878 121.223 0.028 0.000 2.410 183 L HA 0.196 4.536 4.340 0.000 0.000 0.273 183 L C 1.247 178.139 176.870 0.037 0.000 1.144 183 L CA -0.167 54.647 54.840 -0.043 0.000 0.863 183 L CB 0.764 42.742 42.059 -0.135 0.000 1.140 183 L HN 0.773 nan 8.230 nan 0.000 0.463 184 S N -0.258 115.410 115.700 -0.054 0.000 2.651 184 S HA 0.329 4.799 4.470 0.000 0.000 0.246 184 S C -0.040 174.562 174.600 0.004 0.000 1.039 184 S CA -0.551 57.669 58.200 0.032 0.000 1.013 184 S CB 0.303 63.515 63.200 0.020 0.000 0.861 184 S HN 0.487 nan 8.310 nan 0.000 0.485 185 S N 0.733 116.332 115.700 -0.168 0.000 2.566 185 S HA 0.629 5.100 4.470 0.000 0.000 0.273 185 S C -1.655 172.769 174.600 -0.293 0.000 1.157 185 S CA -0.779 57.364 58.200 -0.095 0.000 0.938 185 S CB 0.683 63.807 63.200 -0.127 0.000 1.087 185 S HN 0.569 nan 8.310 nan 0.000 0.474 186 W N 1.059 122.371 121.300 0.021 0.000 3.032 186 W HA 0.559 5.219 4.660 0.000 0.000 0.335 186 W C -0.720 175.825 176.519 0.043 0.000 1.154 186 W CA -0.938 56.397 57.345 -0.016 0.000 1.204 186 W CB 0.702 30.248 29.460 0.144 0.000 1.416 186 W HN 0.622 nan 8.180 nan 0.000 0.521 187 Y N 2.270 122.749 120.300 0.298 0.000 2.426 187 Y HA 0.027 4.578 4.550 0.000 0.000 0.344 187 Y C 1.839 177.857 175.900 0.197 0.000 1.256 187 Y CA 0.241 58.437 58.100 0.160 0.000 1.451 187 Y CB 0.746 39.256 38.460 0.083 0.000 1.342 187 Y HN 0.534 nan 8.280 nan 0.000 0.600 188 H N -0.648 118.603 119.070 0.301 0.000 3.230 188 H HA 0.228 4.784 4.556 0.000 0.000 0.259 188 H C -0.785 174.635 175.328 0.152 0.000 1.195 188 H CA 0.057 56.216 56.048 0.184 0.000 1.112 188 H CB 0.752 30.587 29.762 0.122 0.000 1.638 188 H HN 0.705 nan 8.280 nan 0.000 0.624 189 D N 0.704 121.018 120.400 -0.145 0.000 3.285 189 D HA 0.131 4.771 4.640 0.000 0.000 0.314 189 D C -0.324 175.889 176.300 -0.144 0.000 1.601 189 D CA -0.178 53.737 54.000 -0.142 0.000 0.772 189 D CB 0.676 41.296 40.800 -0.300 0.000 1.312 189 D HN 0.600 nan 8.370 nan 0.000 0.550 190 R N -1.817 118.614 120.500 -0.115 0.000 2.712 190 R HA 0.663 5.003 4.340 0.000 0.000 0.272 190 R C 0.847 177.050 176.300 -0.162 0.000 1.032 190 R CA -0.558 55.435 56.100 -0.178 0.000 0.874 190 R CB 0.177 30.271 30.300 -0.343 0.000 1.256 190 R HN -0.019 nan 8.270 nan 0.000 0.468 191 G N 1.186 109.833 108.800 -0.254 0.000 2.684 191 G HA2 -0.367 3.593 3.960 0.000 0.000 0.332 191 G HA3 -0.367 3.593 3.960 0.000 0.000 0.332 191 G C 0.124 174.917 174.900 -0.178 0.000 1.306 191 G CA 0.871 45.696 45.100 -0.459 0.000 1.002 191 G HN 0.824 nan 8.290 nan 0.000 0.545 192 W N 1.875 123.244 121.300 0.115 0.000 3.256 192 W HA 0.623 5.283 4.660 0.000 0.000 0.269 192 W C 1.553 178.213 176.519 0.234 0.000 1.310 192 W CA -0.381 57.045 57.345 0.135 0.000 1.673 192 W CB -0.005 29.549 29.460 0.156 0.000 1.115 192 W HN 0.682 nan 8.180 nan 0.000 0.686 193 A N 2.588 125.627 122.820 0.364 0.000 2.322 193 A HA 0.686 5.006 4.320 0.000 0.000 0.269 193 A C 0.210 177.970 177.584 0.292 0.000 1.094 193 A CA -0.163 52.085 52.037 0.352 0.000 0.807 193 A CB 0.473 19.659 19.000 0.310 0.000 1.047 193 A HN 0.285 nan 8.150 nan 0.000 0.487 194 K N 0.698 121.290 120.400 0.320 0.000 2.688 194 K HA 0.547 4.867 4.320 0.000 0.000 0.270 194 K C -1.984 174.840 176.600 0.374 0.000 1.013 194 K CA -0.545 55.948 56.287 0.343 0.000 0.924 194 K CB 0.606 33.333 32.500 0.377 0.000 1.378 194 K HN 0.688 nan 8.250 nan 0.000 0.402 195 I N 0.972 121.690 120.570 0.247 0.000 2.865 195 I HA 0.587 4.758 4.170 0.000 0.000 0.302 195 I C -1.662 174.298 176.117 -0.262 0.000 1.140 195 I CA -0.517 60.798 61.300 0.025 0.000 1.021 195 I CB 2.478 40.488 38.000 0.016 0.000 1.233 195 I HN 0.824 nan 8.210 nan 0.000 0.427 196 S N 6.108 121.457 115.700 -0.585 0.000 2.653 196 S HA 0.300 4.770 4.470 0.000 0.000 0.268 196 S C -0.220 174.123 174.600 -0.429 0.000 1.153 196 S CA -0.406 57.418 58.200 -0.626 0.000 1.036 196 S CB 0.339 62.798 63.200 -1.234 0.000 1.103 196 S HN 0.935 nan 8.310 nan 0.000 0.466 197 N N 3.058 121.625 118.700 -0.223 0.000 2.747 197 N HA -0.156 4.584 4.740 0.000 0.000 0.249 197 N C -0.846 174.603 175.510 -0.101 0.000 1.107 197 N CA 1.186 54.158 53.050 -0.131 0.000 0.707 197 N CB -0.915 37.508 38.487 -0.106 0.000 1.054 197 N HN 0.751 nan 8.380 nan 0.000 0.555 198 M N -0.056 119.471 119.600 -0.122 0.000 2.531 198 M HA 0.239 4.720 4.480 0.000 0.000 0.286 198 M C -0.580 175.656 176.300 -0.107 0.000 1.232 198 M CA -0.469 54.772 55.300 -0.098 0.000 0.877 198 M CB 2.408 34.946 32.600 -0.104 0.000 1.726 198 M HN -0.103 nan 8.290 nan 0.000 0.463 199 T N 2.255 116.752 114.554 -0.095 0.000 2.823 199 T HA 0.628 4.978 4.350 0.000 0.000 0.279 199 T C -1.455 173.190 174.700 -0.092 0.000 0.998 199 T CA -0.488 61.555 62.100 -0.096 0.000 0.994 199 T CB 1.143 69.968 68.868 -0.072 0.000 0.960 199 T HN 0.431 nan 8.240 nan 0.000 0.448 200 L N 3.721 124.879 121.223 -0.109 0.000 2.294 200 L HA 0.603 4.943 4.340 0.000 0.000 0.283 200 L C 0.720 177.574 176.870 -0.028 0.000 1.015 200 L CA 0.342 55.146 54.840 -0.061 0.000 0.831 200 L CB 1.247 43.270 42.059 -0.059 0.000 1.217 200 L HN 0.639 nan 8.230 nan 0.000 0.420 201 S N 3.737 119.445 115.700 0.012 0.000 2.612 201 S HA 0.338 4.808 4.470 0.000 0.000 0.193 201 S C 0.388 175.027 174.600 0.064 0.000 0.898 201 S CA 0.052 58.265 58.200 0.022 0.000 0.872 201 S CB 0.215 63.419 63.200 0.007 0.000 0.843 201 S HN 0.710 nan 8.310 nan 0.000 0.611 202 N N 0.557 119.303 118.700 0.077 0.000 2.716 202 N HA 0.338 5.078 4.740 0.000 0.000 0.253 202 N C 0.185 175.787 175.510 0.153 0.000 1.170 202 N CA 0.607 53.719 53.050 0.102 0.000 0.807 202 N CB 0.974 39.498 38.487 0.063 0.000 1.183 202 N HN 0.655 nan 8.380 nan 0.000 0.524 203 G N 1.525 110.490 108.800 0.275 0.000 2.205 203 G HA2 -0.356 3.604 3.960 0.000 0.000 0.269 203 G HA3 -0.356 3.604 3.960 0.000 0.000 0.269 203 G C 0.134 175.175 174.900 0.235 0.000 0.977 203 G CA 0.801 46.147 45.100 0.409 0.000 0.652 203 G HN 0.456 nan 8.290 nan 0.000 0.539 204 K N -0.237 120.241 120.400 0.130 0.000 2.234 204 K HA 0.616 4.936 4.320 0.000 0.000 0.282 204 K C -0.237 176.395 176.600 0.053 0.000 1.039 204 K CA -0.836 55.495 56.287 0.073 0.000 0.928 204 K CB 1.807 34.324 32.500 0.027 0.000 1.039 204 K HN 0.159 nan 8.250 nan 0.000 0.470 205 L N 3.537 124.784 121.223 0.039 0.000 2.277 205 L HA 0.321 4.661 4.340 0.000 0.000 0.284 205 L C -0.551 176.276 176.870 -0.073 0.000 1.028 205 L CA -0.341 54.483 54.840 -0.027 0.000 0.835 205 L CB 0.718 42.752 42.059 -0.043 0.000 1.215 205 L HN 0.502 nan 8.230 nan 0.000 0.425 206 R N 3.782 124.236 120.500 -0.078 0.000 2.265 206 R HA 0.514 4.854 4.340 0.000 0.000 0.314 206 R C -1.097 175.136 176.300 -0.113 0.000 1.053 206 R CA -0.530 55.520 56.100 -0.085 0.000 0.931 206 R CB 1.003 31.266 30.300 -0.062 0.000 1.024 206 R HN 0.561 nan 8.270 nan 0.000 0.457 207 V N 5.679 125.509 119.914 -0.139 0.000 2.470 207 V HA 0.013 4.133 4.120 0.000 0.000 0.276 207 V C 0.465 176.520 176.094 -0.065 0.000 1.040 207 V CA 0.059 62.267 62.300 -0.153 0.000 1.008 207 V CB 1.073 32.765 31.823 -0.218 0.000 0.990 207 V HN 0.851 nan 8.190 nan 0.000 0.477 208 N N 3.583 122.268 118.700 -0.026 0.000 2.280 208 N HA 0.058 4.798 4.740 0.000 0.000 0.192 208 N C 0.317 175.840 175.510 0.021 0.000 1.109 208 N CA 0.310 53.355 53.050 -0.008 0.000 0.855 208 N CB 0.416 38.895 38.487 -0.014 0.000 0.974 208 N HN 0.830 nan 8.380 nan 0.000 0.482 209 Q N 1.189 121.026 119.800 0.062 0.000 2.821 209 Q HA 0.091 4.431 4.340 0.000 0.000 0.217 209 Q C -1.801 174.271 176.000 0.120 0.000 0.775 209 Q CA -0.531 55.319 55.803 0.077 0.000 0.930 209 Q CB 0.540 29.323 28.738 0.075 0.000 1.511 209 Q HN -0.062 nan 8.270 nan 0.000 0.457 210 D N 1.774 122.214 120.400 0.067 0.000 2.886 210 D HA 0.234 4.874 4.640 0.000 0.000 0.164 210 D C 0.488 176.823 176.300 0.059 0.000 1.042 210 D CA 2.579 56.607 54.000 0.047 0.000 0.674 210 D CB 0.347 41.149 40.800 0.003 0.000 1.075 210 D HN 0.879 nan 8.370 nan 0.000 0.472 211 G N -0.459 108.340 108.800 -0.001 0.000 2.350 211 G HA2 0.306 4.266 3.960 0.000 0.000 0.305 211 G HA3 0.306 4.266 3.960 0.000 0.000 0.305 211 G C -1.591 173.203 174.900 -0.175 0.000 1.479 211 G CA -1.195 43.867 45.100 -0.064 0.000 0.949 211 G HN 0.224 nan 8.290 nan 0.000 0.651 212 F N 0.821 120.696 119.950 -0.125 0.000 2.405 212 F HA 0.655 5.182 4.527 0.000 0.000 0.355 212 F C -0.065 175.509 175.800 -0.377 0.000 1.121 212 F CA -0.205 57.605 58.000 -0.317 0.000 1.112 212 F CB 1.209 39.931 39.000 -0.465 0.000 1.126 212 F HN 0.346 nan 8.300 nan 0.000 0.481 213 Y N 1.826 121.986 120.300 -0.233 0.000 2.468 213 Y HA 0.305 4.856 4.550 0.000 0.000 0.342 213 Y C -0.605 175.231 175.900 -0.108 0.000 1.021 213 Y CA -1.453 56.575 58.100 -0.121 0.000 1.079 213 Y CB 0.991 39.413 38.460 -0.062 0.000 1.226 213 Y HN 0.400 nan 8.280 nan 0.000 0.460 214 Y N 3.895 124.120 120.300 -0.124 0.000 2.480 214 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 214 Y C -0.689 175.198 175.900 -0.020 0.000 1.031 214 Y CA -0.549 57.481 58.100 -0.116 0.000 1.295 214 Y CB -0.049 38.096 38.460 -0.523 0.000 1.162 214 Y HN 0.440 nan 8.280 nan 0.000 0.523 215 L N 8.086 129.181 121.223 -0.214 0.000 2.325 215 L HA 0.433 4.774 4.340 0.000 0.000 0.279 215 L C -0.958 175.765 176.870 -0.245 0.000 1.054 215 L CA -1.082 53.648 54.840 -0.183 0.000 0.804 215 L CB 0.898 42.895 42.059 -0.104 0.000 1.200 215 L HN 0.637 nan 8.230 nan 0.000 0.436 216 Y N 1.042 121.288 120.300 -0.090 0.000 2.597 216 Y HA 0.893 5.444 4.550 0.000 0.000 0.340 216 Y C -1.087 174.916 175.900 0.172 0.000 1.097 216 Y CA -1.320 56.795 58.100 0.025 0.000 1.037 216 Y CB 1.750 40.305 38.460 0.159 0.000 1.305 216 Y HN 0.585 nan 8.280 nan 0.000 0.463 217 A N 2.360 125.363 122.820 0.304 0.000 2.488 217 A HA 0.646 4.966 4.320 0.000 0.000 0.298 217 A C -2.023 175.597 177.584 0.059 0.000 1.044 217 A CA -0.790 51.352 52.037 0.175 0.000 0.693 217 A CB 1.616 20.629 19.000 0.022 0.000 1.272 217 A HN 0.779 nan 8.150 nan 0.000 0.402 218 N N 1.412 119.972 118.700 -0.234 0.000 2.443 218 N HA 0.618 5.358 4.740 0.000 0.000 0.269 218 N C -1.160 174.142 175.510 -0.348 0.000 0.985 218 N CA -0.334 52.467 53.050 -0.415 0.000 0.921 218 N CB 0.835 38.748 38.487 -0.958 0.000 1.195 218 N HN 0.473 nan 8.380 nan 0.000 0.492 219 I N 2.656 123.076 120.570 -0.249 0.000 2.406 219 I HA 0.346 4.517 4.170 0.000 0.000 0.290 219 I C -0.307 175.556 176.117 -0.424 0.000 0.999 219 I CA -0.656 60.450 61.300 -0.325 0.000 1.124 219 I CB 0.978 38.785 38.000 -0.322 0.000 1.289 219 I HN 0.423 nan 8.210 nan 0.000 0.441 220 C N 6.725 125.766 119.300 -0.431 0.000 2.303 220 C HA 0.609 5.069 4.460 0.000 0.000 0.326 220 C C -0.036 174.600 174.990 -0.589 0.000 1.285 220 C CA -0.396 58.368 59.018 -0.424 0.000 1.675 220 C CB 0.089 27.767 27.740 -0.103 0.000 2.289 220 C HN 0.508 nan 8.230 nan 0.000 0.512 221 F N 3.293 123.072 119.950 -0.285 0.000 2.480 221 F HA 0.745 5.272 4.527 0.000 0.000 0.329 221 F C 0.442 176.218 175.800 -0.041 0.000 1.091 221 F CA -0.633 57.343 58.000 -0.040 0.000 0.972 221 F CB 1.305 40.368 39.000 0.106 0.000 1.150 221 F HN 0.562 nan 8.300 nan 0.000 0.467 222 R N 0.592 121.297 120.500 0.342 0.000 2.740 222 R HA 0.704 5.044 4.340 0.000 0.000 0.273 222 R C -2.157 174.284 176.300 0.235 0.000 0.998 222 R CA -1.066 55.145 56.100 0.186 0.000 0.900 222 R CB 1.630 32.172 30.300 0.403 0.000 1.223 222 R HN 0.746 nan 8.270 nan 0.000 0.466 223 H N 0.495 119.442 119.070 -0.207 0.000 2.865 223 H HA 0.406 4.962 4.556 0.000 0.000 0.362 223 H C -1.650 173.737 175.328 0.099 0.000 1.114 223 H CA -0.684 55.378 56.048 0.024 0.000 1.208 223 H CB 1.542 31.342 29.762 0.063 0.000 1.727 223 H HN 0.698 nan 8.280 nan 0.000 0.534 224 H N 3.817 122.688 119.070 -0.332 0.000 2.572 224 H HA 0.160 4.716 4.556 0.000 0.000 0.359 224 H C 0.335 175.541 175.328 -0.205 0.000 1.134 224 H CA -0.386 55.645 56.048 -0.028 0.000 1.187 224 H CB 1.664 31.482 29.762 0.095 0.000 1.597 224 H HN 0.952 nan 8.280 nan 0.000 0.524 225 E N 1.182 121.213 120.200 -0.281 0.000 2.118 225 E HA -0.163 4.187 4.350 0.000 0.000 0.195 225 E C 1.453 178.083 176.600 0.050 0.000 0.992 225 E CA 1.616 57.998 56.400 -0.029 0.000 0.804 225 E CB -0.007 29.650 29.700 -0.071 0.000 0.741 225 E HN 0.663 nan 8.360 nan 0.000 0.458 226 T N -1.665 113.001 114.554 0.188 0.000 3.228 226 T HA 0.036 4.386 4.350 0.000 0.000 0.261 226 T C 1.579 176.337 174.700 0.096 0.000 1.171 226 T CA 0.701 62.899 62.100 0.163 0.000 1.056 226 T CB 0.034 69.012 68.868 0.183 0.000 0.938 226 T HN -0.096 nan 8.240 nan 0.000 0.539 227 S N -0.125 115.603 115.700 0.047 0.000 2.524 227 S HA 0.590 5.060 4.470 0.000 0.000 0.215 227 S C 0.822 175.482 174.600 0.100 0.000 0.986 227 S CA 0.178 58.392 58.200 0.022 0.000 0.911 227 S CB 0.165 63.273 63.200 -0.152 0.000 0.805 227 S HN 1.140 nan 8.310 nan 0.000 0.501 228 G N 0.335 109.220 108.800 0.142 0.000 2.334 228 G HA2 0.067 4.027 3.960 0.000 0.000 0.566 228 G HA3 0.067 4.027 3.960 0.000 0.000 0.566 228 G C -0.871 174.172 174.900 0.239 0.000 1.413 228 G CA -0.897 44.309 45.100 0.176 0.000 0.993 228 G HN 0.078 nan 8.290 nan 0.000 0.642 229 S N -1.172 114.610 115.700 0.136 0.000 2.586 229 S HA 0.543 5.013 4.470 0.000 0.000 0.274 229 S C 0.790 175.401 174.600 0.019 0.000 1.281 229 S CA -0.381 57.868 58.200 0.083 0.000 1.035 229 S CB 1.332 64.555 63.200 0.039 0.000 0.962 229 S HN 1.220 nan 8.310 nan 0.000 0.512 230 V N 5.326 125.186 119.914 -0.090 0.000 2.439 230 V HA 0.209 4.329 4.120 0.000 0.000 0.271 230 V C -1.732 174.306 176.094 -0.094 0.000 1.040 230 V CA -1.685 60.503 62.300 -0.186 0.000 1.002 230 V CB -0.545 31.130 31.823 -0.248 0.000 1.000 230 V HN 0.702 nan 8.190 nan 0.000 0.477 231 P HA -0.008 nan 4.420 nan 0.000 0.266 231 P C 0.090 177.354 177.300 -0.061 0.000 1.193 231 P CA 0.112 63.183 63.100 -0.049 0.000 0.770 231 P CB 0.409 32.084 31.700 -0.042 0.000 0.836 232 T N 3.371 117.900 114.554 -0.040 0.000 2.738 232 T HA 0.334 4.684 4.350 0.000 0.000 0.294 232 T C -0.154 174.528 174.700 -0.030 0.000 0.914 232 T CA 0.293 62.369 62.100 -0.040 0.000 1.052 232 T CB -0.579 68.275 68.868 -0.024 0.000 0.897 232 T HN 0.672 nan 8.240 nan 0.000 0.522 233 D N 3.145 123.520 120.400 -0.043 0.000 3.914 233 D HA -0.042 4.598 4.640 0.000 0.000 0.368 233 D C -1.243 175.038 176.300 -0.032 0.000 1.605 233 D CA -0.698 53.299 54.000 -0.005 0.000 0.896 233 D CB -0.220 40.589 40.800 0.015 0.000 1.465 233 D HN 0.415 nan 8.370 nan 0.000 0.553 234 Y N 0.884 121.119 120.300 -0.109 0.000 2.504 234 Y HA 0.537 5.087 4.550 0.000 0.000 0.351 234 Y C -0.290 175.504 175.900 -0.176 0.000 0.988 234 Y CA -0.429 57.595 58.100 -0.126 0.000 1.239 234 Y CB 0.351 38.754 38.460 -0.096 0.000 1.128 234 Y HN 0.291 nan 8.280 nan 0.000 0.525 235 L N 7.533 128.250 121.223 -0.843 0.000 2.301 235 L HA 0.369 4.710 4.340 0.000 0.000 0.278 235 L C -0.935 175.404 176.870 -0.886 0.000 1.022 235 L CA -0.268 54.117 54.840 -0.758 0.000 0.854 235 L CB 1.078 42.730 42.059 -0.678 0.000 1.226 235 L HN 0.649 nan 8.230 nan 0.000 0.429 236 Q N 5.058 124.428 119.800 -0.718 0.000 2.401 236 Q HA 0.393 4.733 4.340 0.000 0.000 0.260 236 Q C -1.233 174.480 176.000 -0.479 0.000 1.034 236 Q CA -0.559 54.916 55.803 -0.546 0.000 0.737 236 Q CB 1.470 30.030 28.738 -0.297 0.000 1.227 236 Q HN 0.621 nan 8.270 nan 0.000 0.488 237 L N 4.676 125.523 121.223 -0.625 0.000 2.334 237 L HA 0.368 4.708 4.340 0.000 0.000 0.286 237 L C -0.417 176.251 176.870 -0.337 0.000 1.108 237 L CA -0.091 54.270 54.840 -0.797 0.000 0.875 237 L CB 0.220 41.597 42.059 -1.136 0.000 1.246 237 L HN 0.473 nan 8.230 nan 0.000 0.439 238 M N 3.325 122.820 119.600 -0.176 0.000 2.528 238 M HA 0.476 4.956 4.480 0.000 0.000 0.321 238 M C -0.621 175.677 176.300 -0.003 0.000 1.153 238 M CA -0.709 54.529 55.300 -0.102 0.000 0.951 238 M CB 2.539 35.058 32.600 -0.135 0.000 1.705 238 M HN 0.190 nan 8.290 nan 0.000 0.451 239 V N 4.111 123.913 119.914 -0.186 0.000 2.540 239 V HA 0.608 4.728 4.120 0.000 0.000 0.302 239 V C -1.936 173.891 176.094 -0.445 0.000 1.035 239 V CA -0.379 61.831 62.300 -0.150 0.000 0.873 239 V CB 1.802 33.590 31.823 -0.059 0.000 0.992 239 V HN 0.723 nan 8.190 nan 0.000 0.428 240 Y N 4.593 124.885 120.300 -0.014 0.000 2.341 240 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 240 Y C 0.121 175.962 175.900 -0.098 0.000 0.965 240 Y CA -1.048 57.027 58.100 -0.043 0.000 1.108 240 Y CB 1.920 40.355 38.460 -0.041 0.000 1.180 240 Y HN 0.382 nan 8.280 nan 0.000 0.458 241 V N 5.232 125.139 119.914 -0.012 0.000 2.385 241 V HA 0.350 4.470 4.120 0.000 0.000 0.269 241 V C -0.110 175.909 176.094 -0.125 0.000 1.043 241 V CA -0.527 61.702 62.300 -0.120 0.000 0.906 241 V CB 0.790 32.516 31.823 -0.161 0.000 0.995 241 V HN 0.585 nan 8.190 nan 0.000 0.467 242 V N 5.380 125.212 119.914 -0.137 0.000 2.715 242 V HA 0.512 4.633 4.120 0.000 0.000 0.310 242 V C -0.099 175.916 176.094 -0.132 0.000 1.054 242 V CA -0.952 61.282 62.300 -0.110 0.000 0.928 242 V CB 2.215 33.987 31.823 -0.084 0.000 1.007 242 V HN 0.845 nan 8.190 nan 0.000 0.437 243 K N 1.927 122.264 120.400 -0.106 0.000 2.244 243 K HA 0.638 4.959 4.320 0.000 0.000 0.260 243 K C -0.789 175.790 176.600 -0.035 0.000 0.951 243 K CA -0.304 55.928 56.287 -0.092 0.000 0.826 243 K CB 1.669 34.105 32.500 -0.106 0.000 1.108 243 K HN 0.787 nan 8.250 nan 0.000 0.433 244 T N 1.617 116.144 114.554 -0.045 0.000 2.864 244 T HA 0.126 4.476 4.350 0.000 0.000 0.299 244 T C -0.546 174.140 174.700 -0.023 0.000 1.011 244 T CA -0.571 61.515 62.100 -0.022 0.000 0.975 244 T CB 1.080 69.925 68.868 -0.039 0.000 0.962 244 T HN 0.462 nan 8.240 nan 0.000 0.448 245 S N 5.393 121.090 115.700 -0.006 0.000 2.711 245 S HA 0.024 4.494 4.470 0.000 0.000 0.335 245 S C 1.518 176.108 174.600 -0.017 0.000 1.175 245 S CA -0.422 57.768 58.200 -0.016 0.000 1.372 245 S CB -1.355 61.840 63.200 -0.009 0.000 1.337 245 S HN 0.856 nan 8.310 nan 0.000 0.572 246 I N 3.373 123.927 120.570 -0.025 0.000 3.369 246 I HA -0.257 3.913 4.170 0.000 0.000 0.301 246 I C -0.385 175.722 176.117 -0.017 0.000 1.177 246 I CA 1.303 62.590 61.300 -0.023 0.000 1.427 246 I CB -0.333 37.652 38.000 -0.026 0.000 1.142 246 I HN 0.601 nan 8.210 nan 0.000 0.560 247 K N 0.874 121.266 120.400 -0.013 0.000 1.953 247 K HA 0.215 4.536 4.320 0.000 0.000 0.410 247 K C -0.987 175.609 176.600 -0.007 0.000 1.847 247 K CA -0.352 55.929 56.287 -0.010 0.000 1.129 247 K CB -0.514 31.980 32.500 -0.011 0.000 1.419 247 K HN 0.219 nan 8.250 nan 0.000 0.436 248 I N 1.667 122.235 120.570 -0.004 0.000 5.320 248 I HA -0.100 4.070 4.170 0.000 0.000 0.227 248 I C -1.794 174.329 176.117 0.010 0.000 1.794 248 I CA -0.421 60.882 61.300 0.005 0.000 1.684 248 I CB -0.062 37.943 38.000 0.008 0.000 3.280 248 I HN 0.342 nan 8.210 nan 0.000 0.299 249 P HA -0.295 nan 4.420 nan 0.000 0.264 249 P C 0.221 177.506 177.300 -0.026 0.000 0.781 249 P CA 2.148 65.242 63.100 -0.010 0.000 1.023 249 P CB -0.497 31.202 31.700 -0.002 0.000 0.847 250 S N -1.900 113.785 115.700 -0.024 0.000 2.596 250 S HA 0.546 5.016 4.470 0.000 0.000 0.318 250 S C -0.297 174.188 174.600 -0.191 0.000 1.097 250 S CA -0.426 57.706 58.200 -0.113 0.000 1.080 250 S CB 1.483 64.590 63.200 -0.156 0.000 0.991 250 S HN 0.307 nan 8.310 nan 0.000 0.471 251 S N 3.403 119.012 115.700 -0.152 0.000 4.212 251 S HA -0.127 4.343 4.470 0.000 0.000 0.491 251 S C -0.206 174.082 174.600 -0.521 0.000 1.065 251 S CA 0.868 58.942 58.200 -0.210 0.000 0.888 251 S CB -0.593 62.480 63.200 -0.212 0.000 1.263 251 S HN 0.848 nan 8.310 nan 0.000 0.406 252 H N 1.971 121.005 119.070 -0.060 0.000 2.946 252 H HA 0.371 4.927 4.556 0.000 0.000 0.365 252 H C -0.127 175.168 175.328 -0.056 0.000 1.197 252 H CA -0.910 55.109 56.048 -0.048 0.000 1.131 252 H CB 1.297 31.040 29.762 -0.033 0.000 1.849 252 H HN 0.589 nan 8.280 nan 0.000 0.555 253 N N 0.615 119.357 118.700 0.071 0.000 2.498 253 N HA 0.199 4.939 4.740 0.000 0.000 0.287 253 N C 0.804 176.324 175.510 0.016 0.000 1.097 253 N CA -0.386 52.685 53.050 0.034 0.000 0.973 253 N CB 1.956 40.496 38.487 0.088 0.000 1.153 253 N HN 0.326 nan 8.380 nan 0.000 0.472 254 L N 0.965 122.140 121.223 -0.081 0.000 2.362 254 L HA 0.327 4.667 4.340 0.000 0.000 0.204 254 L C 0.334 177.192 176.870 -0.019 0.000 1.060 254 L CA 0.795 55.529 54.840 -0.176 0.000 0.827 254 L CB 0.214 41.889 42.059 -0.639 0.000 1.027 254 L HN 0.443 nan 8.230 nan 0.000 0.474 255 M N -0.263 119.323 119.600 -0.024 0.000 2.433 255 M HA 0.344 4.824 4.480 0.000 0.000 0.290 255 M C -1.213 175.097 176.300 0.016 0.000 1.173 255 M CA -0.373 54.952 55.300 0.041 0.000 0.905 255 M CB 3.356 35.972 32.600 0.027 0.000 1.692 255 M HN -0.189 nan 8.290 nan 0.000 0.462 256 K N 1.160 121.562 120.400 0.003 0.000 2.482 256 K HA 0.837 5.157 4.320 0.000 0.000 0.251 256 K C -1.190 175.351 176.600 -0.099 0.000 0.936 256 K CA -0.444 55.777 56.287 -0.110 0.000 0.791 256 K CB 2.387 34.873 32.500 -0.023 0.000 1.213 256 K HN 0.875 nan 8.250 nan 0.000 0.428 257 G N 0.917 109.620 108.800 -0.162 0.000 2.694 257 G HA2 0.825 4.786 3.960 0.000 0.000 0.290 257 G HA3 0.825 4.786 3.960 0.000 0.000 0.290 257 G C -0.596 174.257 174.900 -0.078 0.000 1.386 257 G CA -0.410 44.649 45.100 -0.069 0.000 0.872 257 G HN 0.971 nan 8.290 nan 0.000 0.475 258 G N -1.317 107.500 108.800 0.027 0.000 2.278 258 G HA2 0.500 4.460 3.960 0.000 0.000 0.265 258 G HA3 0.500 4.460 3.960 0.000 0.000 0.265 258 G C -0.902 174.031 174.900 0.056 0.000 1.329 258 G CA 0.504 45.675 45.100 0.118 0.000 1.017 258 G HN 1.699 nan 8.290 nan 0.000 0.472 259 S N -0.604 115.022 115.700 -0.123 0.000 2.570 259 S HA 0.630 5.100 4.470 0.000 0.000 0.286 259 S C -0.181 174.163 174.600 -0.426 0.000 1.143 259 S CA 0.280 58.309 58.200 -0.284 0.000 0.921 259 S CB 1.082 63.971 63.200 -0.519 0.000 1.108 259 S HN 1.748 nan 8.310 nan 0.000 0.456 260 T N 2.544 116.894 114.554 -0.339 0.000 2.901 260 T HA 0.574 4.924 4.350 0.000 0.000 0.301 260 T C -0.346 174.068 174.700 -0.476 0.000 1.012 260 T CA -0.441 61.398 62.100 -0.435 0.000 1.135 260 T CB 0.456 69.139 68.868 -0.308 0.000 0.936 260 T HN 0.277 nan 8.240 nan 0.000 0.539 261 K N 1.871 121.904 120.400 -0.611 0.000 2.444 261 K HA 0.488 4.808 4.320 0.000 0.000 0.252 261 K C -0.898 175.408 176.600 -0.491 0.000 0.993 261 K CA -0.917 55.004 56.287 -0.611 0.000 0.847 261 K CB 2.156 34.019 32.500 -1.063 0.000 1.340 261 K HN 0.708 nan 8.250 nan 0.000 0.446 262 N N 1.273 119.805 118.700 -0.279 0.000 2.399 262 N HA 0.242 4.982 4.740 0.000 0.000 0.284 262 N C -1.180 174.348 175.510 0.030 0.000 1.025 262 N CA -0.211 52.746 53.050 -0.155 0.000 0.885 262 N CB 0.750 39.187 38.487 -0.083 0.000 1.339 262 N HN 0.403 nan 8.380 nan 0.000 0.487 263 W N 2.538 123.609 121.300 -0.381 0.000 1.340 263 W HA 0.366 5.026 4.660 0.000 0.000 0.301 263 W C 0.699 176.877 176.519 -0.568 0.000 0.834 263 W CA -0.534 56.397 57.345 -0.690 0.000 2.473 263 W CB -0.209 28.815 29.460 -0.727 0.000 1.837 263 W HN 0.452 nan 8.180 nan 0.000 0.528 264 S N -0.747 114.886 115.700 -0.110 0.000 2.503 264 S HA 0.166 4.636 4.470 0.000 0.000 0.215 264 S C 1.575 176.174 174.600 -0.002 0.000 1.003 264 S CA 0.359 58.520 58.200 -0.064 0.000 0.910 264 S CB 0.036 63.211 63.200 -0.041 0.000 0.790 264 S HN 0.374 nan 8.310 nan 0.000 0.514 265 G N 2.948 111.778 108.800 0.050 0.000 3.862 265 G HA2 -0.230 3.730 3.960 0.000 0.000 0.886 265 G HA3 -0.230 3.730 3.960 0.000 0.000 0.886 265 G C 0.255 175.216 174.900 0.103 0.000 1.311 265 G CA 0.465 45.634 45.100 0.115 0.000 1.264 265 G HN 0.649 nan 8.290 nan 0.000 0.784 266 N N -1.213 117.535 118.700 0.079 0.000 2.299 266 N HA 0.102 4.842 4.740 0.000 0.000 0.246 266 N C 0.340 175.867 175.510 0.028 0.000 1.254 266 N CA -0.203 52.882 53.050 0.059 0.000 0.879 266 N CB 0.751 39.258 38.487 0.033 0.000 1.214 266 N HN 0.372 nan 8.380 nan 0.000 0.510 267 S N 1.217 116.924 115.700 0.012 0.000 2.573 267 S HA -0.066 4.404 4.470 0.000 0.000 0.297 267 S C 1.142 175.675 174.600 -0.112 0.000 1.280 267 S CA 0.077 58.223 58.200 -0.090 0.000 1.061 267 S CB 0.726 63.780 63.200 -0.242 0.000 0.812 267 S HN 0.243 nan 8.310 nan 0.000 0.500 268 E N 2.468 122.596 120.200 -0.120 0.000 2.153 268 E HA 0.051 4.401 4.350 0.000 0.000 0.194 268 E C -0.147 176.319 176.600 -0.224 0.000 0.988 268 E CA 0.922 57.203 56.400 -0.199 0.000 0.811 268 E CB 0.071 29.661 29.700 -0.184 0.000 0.746 268 E HN 0.514 nan 8.360 nan 0.000 0.466 269 F N 0.781 120.498 119.950 -0.388 0.000 2.539 269 F HA 0.319 4.846 4.527 0.000 0.000 0.318 269 F C -0.772 174.658 175.800 -0.617 0.000 1.135 269 F CA -1.020 56.789 58.000 -0.317 0.000 0.915 269 F CB 1.213 40.148 39.000 -0.108 0.000 1.176 269 F HN -0.119 nan 8.300 nan 0.000 0.440 270 H N 5.636 124.077 119.070 -1.048 0.000 2.524 270 H HA 0.461 5.017 4.556 0.000 0.000 0.353 270 H C -1.564 172.966 175.328 -1.330 0.000 1.136 270 H CA -0.611 54.621 56.048 -1.360 0.000 1.193 270 H CB 2.600 31.010 29.762 -2.254 0.000 1.558 270 H HN 0.615 nan 8.280 nan 0.000 0.515 271 F N 2.759 122.285 119.950 -0.707 0.000 2.581 271 F HA 0.360 4.887 4.527 0.000 0.000 0.311 271 F C -1.742 174.305 175.800 0.412 0.000 1.113 271 F CA -0.710 57.221 58.000 -0.116 0.000 0.935 271 F CB 1.745 40.712 39.000 -0.056 0.000 1.232 271 F HN 0.494 nan 8.300 nan 0.000 0.445 272 Y N 3.822 123.879 120.300 -0.404 0.000 2.521 272 Y HA 0.573 5.123 4.550 0.000 0.000 0.332 272 Y C -1.626 174.157 175.900 -0.194 0.000 1.121 272 Y CA -0.735 57.334 58.100 -0.053 0.000 1.037 272 Y CB 1.793 40.403 38.460 0.249 0.000 1.330 272 Y HN 0.629 nan 8.280 nan 0.000 0.452 273 S N 6.051 121.332 115.700 -0.699 0.000 2.526 273 S HA 0.918 5.388 4.470 0.000 0.000 0.293 273 S C -1.213 172.982 174.600 -0.675 0.000 1.092 273 S CA -0.676 57.201 58.200 -0.538 0.000 0.980 273 S CB 1.545 64.679 63.200 -0.111 0.000 1.048 273 S HN 0.675 nan 8.310 nan 0.000 0.483 274 I N 1.470 121.796 120.570 -0.407 0.000 2.892 274 I HA 0.599 4.769 4.170 0.000 0.000 0.306 274 I C -0.558 175.499 176.117 -0.101 0.000 1.078 274 I CA -0.959 60.214 61.300 -0.211 0.000 1.032 274 I CB 2.133 40.083 38.000 -0.083 0.000 1.229 274 I HN 0.697 nan 8.210 nan 0.000 0.435 275 N N 2.892 121.576 118.700 -0.025 0.000 2.260 275 N HA 0.668 5.408 4.740 0.000 0.000 0.293 275 N C -1.640 173.910 175.510 0.067 0.000 1.058 275 N CA -0.289 52.783 53.050 0.036 0.000 0.824 275 N CB 3.023 41.554 38.487 0.074 0.000 1.551 275 N HN 0.615 nan 8.380 nan 0.000 0.475 276 V N -0.618 119.354 119.914 0.098 0.000 3.007 276 V HA 1.018 5.138 4.120 0.000 0.000 0.311 276 V C -0.112 176.076 176.094 0.157 0.000 1.120 276 V CA -0.733 61.633 62.300 0.110 0.000 0.980 276 V CB 1.500 33.360 31.823 0.062 0.000 1.033 276 V HN 0.729 nan 8.190 nan 0.000 0.429 277 G N -0.080 108.809 108.800 0.147 0.000 2.753 277 G HA2 0.863 4.823 3.960 0.000 0.000 0.295 277 G HA3 0.863 4.823 3.960 0.000 0.000 0.295 277 G C -0.563 174.371 174.900 0.056 0.000 1.437 277 G CA -0.060 45.076 45.100 0.060 0.000 1.094 277 G HN 1.656 nan 8.290 nan 0.000 0.540 278 G N -0.480 108.204 108.800 -0.194 0.000 2.576 278 G HA2 0.568 4.528 3.960 0.000 0.000 0.290 278 G HA3 0.568 4.528 3.960 0.000 0.000 0.290 278 G C -2.061 172.867 174.900 0.045 0.000 1.442 278 G CA -0.761 44.402 45.100 0.106 0.000 0.792 278 G HN 0.810 nan 8.290 nan 0.000 0.491 279 F N 1.152 120.890 119.950 -0.353 0.000 2.361 279 F HA 0.808 5.335 4.527 0.000 0.000 0.364 279 F C -1.228 174.274 175.800 -0.497 0.000 1.117 279 F CA -1.457 56.461 58.000 -0.137 0.000 1.071 279 F CB 0.677 39.656 39.000 -0.035 0.000 1.188 279 F HN 0.249 nan 8.300 nan 0.000 0.464 280 F N 3.319 123.191 119.950 -0.129 0.000 2.593 280 F HA 0.411 4.938 4.527 0.000 0.000 0.320 280 F C -0.429 175.252 175.800 -0.198 0.000 1.060 280 F CA -1.325 56.629 58.000 -0.077 0.000 0.940 280 F CB 1.586 40.554 39.000 -0.053 0.000 1.268 280 F HN 0.195 nan 8.300 nan 0.000 0.475 281 K N 2.648 123.025 120.400 -0.038 0.000 2.273 281 K HA 0.564 4.884 4.320 0.000 0.000 0.287 281 K C -1.622 174.865 176.600 -0.188 0.000 1.089 281 K CA 0.215 56.263 56.287 -0.397 0.000 0.909 281 K CB -0.088 32.200 32.500 -0.353 0.000 1.123 281 K HN 0.613 nan 8.250 nan 0.000 0.473 282 L N 3.833 124.967 121.223 -0.149 0.000 2.319 282 L HA 0.638 4.978 4.340 0.000 0.000 0.267 282 L C 0.086 176.907 176.870 -0.082 0.000 1.011 282 L CA -1.382 53.394 54.840 -0.106 0.000 0.818 282 L CB 1.773 43.732 42.059 -0.167 0.000 1.316 282 L HN 0.461 nan 8.230 nan 0.000 0.432 283 R N 1.147 121.600 120.500 -0.078 0.000 2.562 283 R HA 0.587 4.927 4.340 0.000 0.000 0.298 283 R C -0.513 175.760 176.300 -0.045 0.000 0.961 283 R CA -0.918 55.151 56.100 -0.052 0.000 0.881 283 R CB 1.836 32.104 30.300 -0.052 0.000 1.159 283 R HN 0.753 nan 8.270 nan 0.000 0.450 284 A N 0.828 123.635 122.820 -0.022 0.000 2.609 284 A HA 0.288 4.608 4.320 0.000 0.000 0.232 284 A C 1.388 178.950 177.584 -0.036 0.000 1.041 284 A CA 1.467 53.490 52.037 -0.024 0.000 0.753 284 A CB -0.446 18.548 19.000 -0.010 0.000 0.966 284 A HN 1.015 nan 8.150 nan 0.000 0.510 285 G N 1.238 110.012 108.800 -0.043 0.000 2.268 285 G HA2 -0.223 3.737 3.960 0.000 0.000 0.240 285 G HA3 -0.223 3.737 3.960 0.000 0.000 0.240 285 G C 0.139 175.008 174.900 -0.051 0.000 1.010 285 G CA 0.494 45.569 45.100 -0.041 0.000 0.618 285 G HN 0.949 nan 8.290 nan 0.000 0.516 286 E N 1.195 121.355 120.200 -0.068 0.000 2.383 286 E HA 0.488 4.838 4.350 0.000 0.000 0.264 286 E C -0.092 176.451 176.600 -0.095 0.000 1.050 286 E CA 0.121 56.473 56.400 -0.080 0.000 0.896 286 E CB 0.726 30.370 29.700 -0.094 0.000 0.982 286 E HN 0.563 nan 8.360 nan 0.000 0.424 287 E N 1.734 121.884 120.200 -0.082 0.000 2.212 287 E HA 0.369 4.719 4.350 0.000 0.000 0.268 287 E C -0.738 175.807 176.600 -0.091 0.000 0.902 287 E CA -0.765 55.588 56.400 -0.079 0.000 0.779 287 E CB 1.514 31.183 29.700 -0.050 0.000 1.172 287 E HN 0.218 nan 8.360 nan 0.000 0.409 288 I N 2.305 122.825 120.570 -0.084 0.000 2.404 288 I HA 0.369 4.539 4.170 0.000 0.000 0.293 288 I C 0.126 176.212 176.117 -0.052 0.000 0.992 288 I CA -0.422 60.826 61.300 -0.087 0.000 1.149 288 I CB 0.887 38.847 38.000 -0.066 0.000 1.315 288 I HN 0.603 nan 8.210 nan 0.000 0.446 289 S N 6.286 121.904 115.700 -0.138 0.000 2.656 289 S HA 0.714 5.184 4.470 0.000 0.000 0.273 289 S C -1.153 173.258 174.600 -0.315 0.000 1.168 289 S CA -0.853 57.206 58.200 -0.235 0.000 0.817 289 S CB 2.322 65.466 63.200 -0.093 0.000 1.146 289 S HN 0.241 nan 8.310 nan 0.000 0.475 290 I N 1.683 122.044 120.570 -0.347 0.000 2.355 290 I HA 0.413 4.583 4.170 0.000 0.000 0.288 290 I C -0.156 175.939 176.117 -0.036 0.000 0.999 290 I CA -0.294 60.849 61.300 -0.260 0.000 1.163 290 I CB 0.910 38.699 38.000 -0.351 0.000 1.316 290 I HN 0.753 nan 8.210 nan 0.000 0.454 291 Q N 4.904 124.719 119.800 0.024 0.000 2.235 291 Q HA 0.734 5.074 4.340 0.000 0.000 0.256 291 Q C -0.499 175.601 176.000 0.168 0.000 0.951 291 Q CA -0.776 55.083 55.803 0.093 0.000 0.890 291 Q CB 3.157 31.945 28.738 0.084 0.000 1.279 291 Q HN 0.571 nan 8.270 nan 0.000 0.444 292 V N -1.554 118.448 119.914 0.146 0.000 2.925 292 V HA 0.419 4.539 4.120 0.000 0.000 0.311 292 V C 0.748 176.955 176.094 0.189 0.000 1.104 292 V CA -0.350 62.068 62.300 0.197 0.000 0.954 292 V CB 1.783 33.708 31.823 0.169 0.000 1.022 292 V HN 0.940 nan 8.190 nan 0.000 0.427 293 S N 2.683 118.503 115.700 0.200 0.000 2.368 293 S HA -0.011 4.459 4.470 0.000 0.000 0.225 293 S C 0.679 175.308 174.600 0.048 0.000 1.030 293 S CA 1.490 59.747 58.200 0.096 0.000 0.999 293 S CB -0.643 62.568 63.200 0.018 0.000 0.844 293 S HN 0.917 nan 8.310 nan 0.000 0.459 294 N N 1.620 120.382 118.700 0.104 0.000 2.727 294 N HA 0.381 5.121 4.740 0.000 0.000 0.252 294 N C -2.487 173.108 175.510 0.143 0.000 1.283 294 N CA -1.608 51.470 53.050 0.046 0.000 0.782 294 N CB 2.022 40.468 38.487 -0.069 0.000 1.199 294 N HN 0.078 nan 8.380 nan 0.000 0.520 295 P HA -0.253 nan 4.420 nan 0.000 0.216 295 P C 1.202 178.539 177.300 0.061 0.000 1.157 295 P CA 1.526 64.657 63.100 0.053 0.000 0.880 295 P CB 0.153 31.859 31.700 0.011 0.000 0.791 296 S N -1.298 114.437 115.700 0.059 0.000 2.555 296 S HA 0.004 4.475 4.470 0.000 0.000 0.230 296 S C 1.711 176.394 174.600 0.138 0.000 0.978 296 S CA 0.364 58.609 58.200 0.075 0.000 0.934 296 S CB -1.311 61.924 63.200 0.058 0.000 0.766 296 S HN 0.100 nan 8.310 nan 0.000 0.533 297 L N 0.784 122.128 121.223 0.202 0.000 2.591 297 L HA 0.362 4.702 4.340 0.000 0.000 0.228 297 L C 0.619 177.665 176.870 0.294 0.000 1.133 297 L CA -0.063 54.969 54.840 0.320 0.000 0.880 297 L CB -0.189 42.119 42.059 0.414 0.000 1.033 297 L HN 0.332 nan 8.230 nan 0.000 0.450 298 L N 1.126 122.426 121.223 0.129 0.000 2.410 298 L HA 0.071 4.412 4.340 0.000 0.000 0.273 298 L C 0.193 177.051 176.870 -0.021 0.000 1.152 298 L CA -0.022 54.779 54.840 -0.064 0.000 0.855 298 L CB 0.814 42.803 42.059 -0.116 0.000 1.129 298 L HN 0.033 nan 8.230 nan 0.000 0.463 299 D N 6.336 126.708 120.400 -0.047 0.000 2.312 299 D HA 0.126 4.767 4.640 0.000 0.000 0.252 299 D C -1.806 174.521 176.300 0.046 0.000 1.150 299 D CA -1.795 52.248 54.000 0.073 0.000 0.870 299 D CB 1.554 42.451 40.800 0.162 0.000 1.153 299 D HN 0.238 nan 8.370 nan 0.000 0.457 300 P HA 0.154 nan 4.420 nan 0.000 0.261 300 P C -0.570 176.771 177.300 0.068 0.000 1.352 300 P CA -0.311 62.800 63.100 0.018 0.000 0.891 300 P CB 0.378 32.083 31.700 0.010 0.000 1.383 301 D N 0.971 121.443 120.400 0.119 0.000 2.382 301 D HA -0.016 4.624 4.640 0.000 0.000 0.245 301 D C 1.652 178.083 176.300 0.219 0.000 1.120 301 D CA 0.184 54.279 54.000 0.158 0.000 0.890 301 D CB 0.891 41.799 40.800 0.179 0.000 1.201 301 D HN 0.255 nan 8.370 nan 0.000 0.433 302 Q N 1.298 121.239 119.800 0.235 0.000 2.224 302 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 302 Q C 0.545 176.835 176.000 0.484 0.000 0.970 302 Q CA 1.108 57.103 55.803 0.320 0.000 0.865 302 Q CB 0.029 28.887 28.738 0.200 0.000 0.922 302 Q HN 0.401 nan 8.270 nan 0.000 0.445 303 D N 0.141 120.808 120.400 0.446 0.000 2.349 303 D HA 0.029 4.669 4.640 0.000 0.000 0.224 303 D C 1.261 177.850 176.300 0.482 0.000 1.029 303 D CA 0.827 55.133 54.000 0.510 0.000 0.879 303 D CB 0.331 41.376 40.800 0.408 0.000 0.906 303 D HN 0.398 nan 8.370 nan 0.000 0.528 304 A N -0.118 122.926 122.820 0.373 0.000 1.984 304 A HA 0.249 4.569 4.320 0.000 0.000 0.203 304 A C 0.956 178.585 177.584 0.075 0.000 1.292 304 A CA 0.348 52.527 52.037 0.237 0.000 0.782 304 A CB 0.295 19.437 19.000 0.236 0.000 0.924 304 A HN 0.164 nan 8.150 nan 0.000 0.475 305 T N 0.576 115.213 114.554 0.137 0.000 2.841 305 T HA 0.616 4.966 4.350 0.000 0.000 0.285 305 T C -1.216 173.715 174.700 0.385 0.000 0.991 305 T CA -0.174 61.969 62.100 0.073 0.000 0.966 305 T CB 1.054 69.932 68.868 0.017 0.000 0.962 305 T HN 0.672 nan 8.240 nan 0.000 0.438 306 Y N 1.087 121.632 120.300 0.408 0.000 2.643 306 Y HA 0.613 5.163 4.550 0.000 0.000 0.347 306 Y C -1.911 174.100 175.900 0.186 0.000 1.208 306 Y CA -2.669 55.613 58.100 0.304 0.000 1.245 306 Y CB 0.091 38.587 38.460 0.060 0.000 1.369 306 Y HN 0.724 nan 8.280 nan 0.000 0.487 307 F N 0.262 120.095 119.950 -0.194 0.000 2.706 307 F HA 1.116 5.643 4.527 0.000 0.000 0.328 307 F C -0.315 175.169 175.800 -0.527 0.000 1.123 307 F CA -1.126 56.665 58.000 -0.347 0.000 0.978 307 F CB 1.909 40.607 39.000 -0.503 0.000 1.404 307 F HN 1.041 nan 8.300 nan 0.000 0.497 308 G N -0.185 107.974 108.800 -1.067 0.000 2.632 308 G HA2 0.729 4.689 3.960 0.000 0.000 0.292 308 G HA3 0.729 4.689 3.960 0.000 0.000 0.292 308 G C -2.467 172.026 174.900 -0.678 0.000 1.465 308 G CA -0.452 44.043 45.100 -1.008 0.000 0.824 308 G HN 1.466 nan 8.290 nan 0.000 0.509 309 A N -0.224 122.556 122.820 -0.066 0.000 2.566 309 A HA 0.904 5.224 4.320 0.000 0.000 0.297 309 A C -1.295 176.599 177.584 0.518 0.000 1.059 309 A CA -0.705 51.416 52.037 0.141 0.000 0.691 309 A CB 1.082 20.100 19.000 0.029 0.000 1.282 309 A HN 2.043 nan 8.150 nan 0.000 0.401 310 F N -0.161 120.105 119.950 0.526 0.000 2.578 310 F HA 0.744 5.271 4.527 0.000 0.000 0.311 310 F C -0.312 175.674 175.800 0.310 0.000 1.094 310 F CA -1.067 57.208 58.000 0.458 0.000 0.923 310 F CB 1.665 40.873 39.000 0.348 0.000 1.230 310 F HN 0.583 nan 8.300 nan 0.000 0.450 311 K N 1.593 122.121 120.400 0.214 0.000 2.412 311 K HA 0.361 4.681 4.320 0.000 0.000 0.281 311 K C 0.293 176.925 176.600 0.052 0.000 1.027 311 K CA -0.007 56.045 56.287 -0.390 0.000 0.989 311 K CB 1.451 33.636 32.500 -0.524 0.000 0.935 311 K HN 0.826 nan 8.250 nan 0.000 0.475 312 V N 3.356 123.297 119.914 0.044 0.000 3.645 312 V HA 0.167 4.287 4.120 0.000 0.000 0.275 312 V C -0.609 175.583 176.094 0.164 0.000 1.356 312 V CA 0.803 63.238 62.300 0.225 0.000 1.051 312 V CB -0.177 31.883 31.823 0.394 0.000 0.828 312 V HN 0.932 nan 8.190 nan 0.000 0.441 313 Q N 0.238 120.113 119.800 0.124 0.000 2.599 313 Q HA 0.238 4.578 4.340 0.000 0.000 0.248 313 Q C -2.010 174.113 176.000 0.204 0.000 0.964 313 Q CA -0.620 55.276 55.803 0.155 0.000 1.011 313 Q CB 1.293 30.136 28.738 0.175 0.000 1.592 313 Q HN 0.339 nan 8.270 nan 0.000 0.443 314 D N 3.002 123.496 120.400 0.156 0.000 2.371 314 D HA 0.326 4.966 4.640 0.000 0.000 0.242 314 D C 0.838 177.298 176.300 0.267 0.000 1.218 314 D CA 0.066 54.154 54.000 0.147 0.000 0.945 314 D CB 0.717 41.573 40.800 0.094 0.000 1.137 314 D HN 0.509 nan 8.370 nan 0.000 0.464 315 I N 0.000 120.673 120.570 0.171 0.000 2.984 315 I HA 0.000 4.170 4.170 0.000 0.000 0.288 315 I CA 0.000 61.423 61.300 0.205 0.000 1.566 315 I CB 0.000 38.004 38.000 0.006 0.000 1.214 315 I HN 0.000 nan 8.210 nan 0.000 0.494