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 2fhx_1_B DATA FIRST_RESID 35 DATA SEQUENCE DHVDLPYNLT ATKIDSDVFV VTDXRDFXXX XXYSSNVLVA KMLDTVVIVS DATA SEQUENCE SPFENLGTQT LMDWVAXXKT MKPKKVVAIN THFHLDGTGG NEIYKKMGAE DATA SEQUENCE TWSSDLTKQL RLEENFYKNE DLKRRILSSH PVPADNVFDL KQGKVFSFSN DATA SEQUENCE ELVEVSFPGP AHSPDNVVVY FPKKXXXXXX KLLFGGXMIK PXXXKELGYL DATA SEQUENCE GDANVKAWPD SARRLKKFXX DAKIVIPGHG EWXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX GGPEMVNKTI KVAEKAVGEM RL 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.460 176.300 0.267 0.000 2.045 35 D CA 0.000 54.132 54.000 0.220 0.000 0.868 35 D CB 0.000 40.886 40.800 0.143 0.000 0.688 36 H N 1.162 120.321 119.070 0.147 0.000 2.529 36 H HA 0.651 5.207 4.556 -0.000 0.000 0.348 36 H C -1.461 173.936 175.328 0.115 0.000 1.079 36 H CA -0.552 55.576 56.048 0.133 0.000 1.198 36 H CB 1.801 31.618 29.762 0.092 0.000 1.521 36 H HN -0.090 nan 8.280 nan 0.000 0.514 37 V N 4.535 124.204 119.914 -0.408 0.000 2.735 37 V HA 0.299 4.419 4.120 -0.000 0.000 0.310 37 V C -0.993 174.889 176.094 -0.353 0.000 1.061 37 V CA -0.801 61.365 62.300 -0.223 0.000 0.913 37 V CB 2.076 33.884 31.823 -0.024 0.000 1.005 37 V HN 0.911 nan 8.190 nan 0.000 0.428 38 D N 5.421 125.743 120.400 -0.130 0.000 2.317 38 D HA 0.468 5.108 4.640 -0.000 0.000 0.252 38 D C -0.191 176.068 176.300 -0.068 0.000 1.174 38 D CA 0.399 54.354 54.000 -0.076 0.000 0.866 38 D CB 1.107 41.910 40.800 0.004 0.000 1.127 38 D HN 0.435 nan 8.370 nan 0.000 0.467 39 L N 3.491 124.659 121.223 -0.093 0.000 2.332 39 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 39 L C -1.956 174.906 176.870 -0.013 0.000 1.016 39 L CA -2.025 52.780 54.840 -0.058 0.000 0.809 39 L CB 1.121 43.107 42.059 -0.120 0.000 1.280 39 L HN 0.137 nan 8.230 nan 0.000 0.447 40 P HA 0.007 nan 4.420 nan 0.000 0.271 40 P C -0.594 176.781 177.300 0.125 0.000 1.233 40 P CA 0.076 63.209 63.100 0.056 0.000 0.789 40 P CB 0.127 31.862 31.700 0.058 0.000 0.951 41 Y N 0.482 120.746 120.300 -0.059 0.000 4.272 41 Y HA -0.316 4.234 4.550 -0.000 0.000 0.232 41 Y C 0.655 176.477 175.900 -0.129 0.000 1.149 41 Y CA 1.092 59.144 58.100 -0.081 0.000 1.961 41 Y CB -2.375 36.046 38.460 -0.065 0.000 1.611 41 Y HN 0.542 nan 8.280 nan 0.000 0.682 42 N N -0.280 118.346 118.700 -0.123 0.000 2.725 42 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 42 N C -0.612 174.793 175.510 -0.175 0.000 1.103 42 N CA 1.522 54.461 53.050 -0.184 0.000 0.707 42 N CB -1.080 37.229 38.487 -0.297 0.000 1.043 42 N HN 0.642 nan 8.380 nan 0.000 0.553 43 L N -0.270 120.891 121.223 -0.103 0.000 2.360 43 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 43 L C 1.128 177.923 176.870 -0.125 0.000 1.057 43 L CA -0.419 54.359 54.840 -0.102 0.000 0.803 43 L CB 1.643 43.658 42.059 -0.073 0.000 1.207 43 L HN 0.259 nan 8.230 nan 0.000 0.445 44 T N -1.075 113.395 114.554 -0.140 0.000 2.916 44 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 44 T C -0.731 173.785 174.700 -0.306 0.000 1.055 44 T CA -0.847 61.128 62.100 -0.209 0.000 1.009 44 T CB 2.170 71.004 68.868 -0.057 0.000 1.118 44 T HN 0.710 nan 8.240 nan 0.000 0.497 45 A N 1.560 124.121 122.820 -0.433 0.000 2.343 45 A HA 0.753 5.073 4.320 -0.000 0.000 0.308 45 A C -0.223 177.314 177.584 -0.080 0.000 1.092 45 A CA -0.812 50.987 52.037 -0.396 0.000 0.751 45 A CB 1.246 19.697 19.000 -0.915 0.000 1.203 45 A HN 0.893 nan 8.150 nan 0.000 0.452 46 T N 2.106 116.755 114.554 0.158 0.000 2.841 46 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 46 T C -0.261 174.520 174.700 0.134 0.000 0.991 46 T CA -0.559 61.710 62.100 0.282 0.000 0.966 46 T CB 1.292 70.439 68.868 0.464 0.000 0.962 46 T HN 0.666 nan 8.240 nan 0.000 0.438 47 K N 3.166 123.531 120.400 -0.058 0.000 2.379 47 K HA 0.280 4.600 4.320 -0.000 0.000 0.284 47 K C 0.904 177.318 176.600 -0.310 0.000 1.044 47 K CA -0.197 55.706 56.287 -0.640 0.000 0.974 47 K CB 0.216 32.373 32.500 -0.571 0.000 0.962 47 K HN 0.735 nan 8.250 nan 0.000 0.474 48 I N -0.605 119.723 120.570 -0.402 0.000 4.288 48 I HA 0.383 4.553 4.170 -0.000 0.000 0.331 48 I C -0.082 175.904 176.117 -0.219 0.000 1.322 48 I CA -0.309 60.840 61.300 -0.252 0.000 1.149 48 I CB 0.567 38.301 38.000 -0.443 0.000 1.112 48 I HN 0.423 nan 8.210 nan 0.000 0.403 49 D N 0.213 120.442 120.400 -0.286 0.000 2.764 49 D HA 0.252 4.892 4.640 -0.000 0.000 0.293 49 D C -1.206 174.960 176.300 -0.224 0.000 1.287 49 D CA -0.333 53.544 54.000 -0.206 0.000 0.768 49 D CB 2.157 42.844 40.800 -0.188 0.000 1.288 49 D HN -0.071 nan 8.370 nan 0.000 0.426 50 S N 1.106 116.725 115.700 -0.135 0.000 2.498 50 S HA 0.209 4.678 4.470 -0.000 0.000 0.281 50 S C -0.317 174.239 174.600 -0.074 0.000 1.265 50 S CA 0.357 58.504 58.200 -0.088 0.000 1.071 50 S CB 0.193 63.364 63.200 -0.049 0.000 0.894 50 S HN 0.469 nan 8.310 nan 0.000 0.491 51 D N 0.369 120.767 120.400 -0.003 0.000 3.076 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.218 51 D C -0.825 175.503 176.300 0.046 0.000 1.156 51 D CA 0.912 54.953 54.000 0.070 0.000 0.921 51 D CB -1.356 39.444 40.800 -0.001 0.000 1.113 51 D HN 0.326 nan 8.370 nan 0.000 0.418 52 V N 0.479 120.355 119.914 -0.064 0.000 2.524 52 V HA 0.612 4.732 4.120 -0.000 0.000 0.297 52 V C -0.120 175.839 176.094 -0.225 0.000 1.035 52 V CA -0.757 61.469 62.300 -0.124 0.000 0.867 52 V CB 1.575 33.226 31.823 -0.286 0.000 1.004 52 V HN 0.008 nan 8.190 nan 0.000 0.426 53 F N 2.416 122.320 119.950 -0.077 0.000 2.561 53 F HA 0.729 5.256 4.527 -0.000 0.000 0.321 53 F C -0.051 175.664 175.800 -0.142 0.000 1.065 53 F CA -1.176 56.798 58.000 -0.044 0.000 0.934 53 F CB 2.377 41.471 39.000 0.157 0.000 1.215 53 F HN 0.185 nan 8.300 nan 0.000 0.471 54 V N 3.359 123.258 119.914 -0.025 0.000 2.370 54 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 54 V C -0.555 175.536 176.094 -0.005 0.000 1.023 54 V CA -0.752 61.508 62.300 -0.067 0.000 0.857 54 V CB 1.501 33.163 31.823 -0.269 0.000 0.985 54 V HN 0.470 nan 8.190 nan 0.000 0.443 55 V N 4.414 124.303 119.914 -0.041 0.000 2.398 55 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 55 V C 0.241 176.334 176.094 -0.002 0.000 1.026 55 V CA -0.142 62.083 62.300 -0.126 0.000 0.868 55 V CB 1.853 33.538 31.823 -0.230 0.000 0.982 55 V HN 0.949 nan 8.190 nan 0.000 0.443 56 T N 3.772 118.328 114.554 0.003 0.000 2.861 56 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 56 T C -0.590 174.118 174.700 0.013 0.000 1.003 56 T CA -0.407 61.735 62.100 0.071 0.000 0.977 56 T CB 1.894 70.844 68.868 0.138 0.000 0.996 56 T HN 0.775 nan 8.240 nan 0.000 0.448 60 D N 0.496 120.589 120.400 -0.511 0.000 2.137 60 D HA 0.010 4.650 4.640 -0.000 0.000 0.202 60 D C 0.421 176.376 176.300 -0.575 0.000 0.970 60 D CA 1.344 54.986 54.000 -0.597 0.000 0.837 60 D CB 0.175 40.440 40.800 -0.893 0.000 0.981 60 D HN -0.069 nan 8.370 nan 0.000 0.475 68 S N 0.766 116.605 115.700 0.232 0.000 3.706 68 S HA -0.226 4.244 4.470 -0.000 0.000 0.363 68 S C 0.217 175.000 174.600 0.303 0.000 0.999 68 S CA 0.868 59.197 58.200 0.216 0.000 1.143 68 S CB -0.864 62.443 63.200 0.179 0.000 0.902 68 S HN 0.604 nan 8.310 nan 0.000 0.476 69 S N 1.566 117.471 115.700 0.342 0.000 2.531 69 S HA 0.456 4.926 4.470 -0.000 0.000 0.279 69 S C -0.024 174.682 174.600 0.176 0.000 1.305 69 S CA -0.449 57.903 58.200 0.253 0.000 1.058 69 S CB 0.244 63.740 63.200 0.494 0.000 0.899 69 S HN 0.602 nan 8.310 nan 0.000 0.493 70 N N 2.986 121.763 118.700 0.128 0.000 2.399 70 N HA 0.473 5.213 4.740 -0.000 0.000 0.295 70 N C -1.265 174.398 175.510 0.256 0.000 1.048 70 N CA -0.412 52.773 53.050 0.225 0.000 0.886 70 N CB 1.794 40.460 38.487 0.298 0.000 1.185 70 N HN 0.342 nan 8.380 nan 0.000 0.487 71 V N 2.269 122.281 119.914 0.162 0.000 2.531 71 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 71 V C -0.285 175.801 176.094 -0.013 0.000 1.034 71 V CA -0.866 61.459 62.300 0.042 0.000 0.865 71 V CB 2.086 33.938 31.823 0.048 0.000 0.995 71 V HN 0.456 nan 8.190 nan 0.000 0.424 72 L N 6.080 127.191 121.223 -0.187 0.000 2.334 72 L HA 0.715 5.055 4.340 -0.000 0.000 0.277 72 L C -0.495 176.313 176.870 -0.103 0.000 1.075 72 L CA 0.291 55.044 54.840 -0.146 0.000 0.804 72 L CB 1.621 43.550 42.059 -0.216 0.000 1.174 72 L HN 0.471 nan 8.230 nan 0.000 0.438 73 V N 4.774 124.670 119.914 -0.030 0.000 2.488 73 V HA 0.782 4.902 4.120 -0.000 0.000 0.293 73 V C -0.333 175.762 176.094 0.001 0.000 1.027 73 V CA -0.440 61.877 62.300 0.028 0.000 0.862 73 V CB 1.154 33.090 31.823 0.188 0.000 1.008 73 V HN 0.946 nan 8.190 nan 0.000 0.428 74 A N 4.323 127.086 122.820 -0.095 0.000 2.330 74 A HA 0.777 5.097 4.320 -0.000 0.000 0.313 74 A C -0.510 177.009 177.584 -0.107 0.000 1.124 74 A CA -0.752 51.183 52.037 -0.170 0.000 0.774 74 A CB 1.317 20.038 19.000 -0.466 0.000 1.198 74 A HN 0.757 nan 8.150 nan 0.000 0.465 75 K N 3.590 123.944 120.400 -0.078 0.000 2.211 75 K HA 0.485 4.805 4.320 -0.000 0.000 0.275 75 K C -0.161 176.392 176.600 -0.079 0.000 1.024 75 K CA -0.600 55.633 56.287 -0.089 0.000 0.887 75 K CB 0.468 32.928 32.500 -0.067 0.000 1.084 75 K HN 0.701 nan 8.250 nan 0.000 0.463 76 M N 4.427 123.964 119.600 -0.105 0.000 2.227 76 M HA 0.096 4.576 4.480 -0.000 0.000 0.316 76 M C 1.294 177.572 176.300 -0.037 0.000 1.144 76 M CA 0.014 55.282 55.300 -0.053 0.000 1.121 76 M CB 0.347 32.895 32.600 -0.087 0.000 1.440 76 M HN 0.706 nan 8.290 nan 0.000 0.473 77 L N 0.990 122.213 121.223 0.000 0.000 2.191 77 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 77 L C 1.996 178.863 176.870 -0.004 0.000 1.103 77 L CA 1.247 56.087 54.840 -0.000 0.000 0.769 77 L CB -0.572 41.496 42.059 0.014 0.000 0.908 77 L HN 0.756 nan 8.230 nan 0.000 0.438 78 D N -1.849 118.553 120.400 0.004 0.000 2.146 78 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 78 D C 0.274 176.556 176.300 -0.030 0.000 0.973 78 D CA 0.894 54.896 54.000 0.003 0.000 0.860 78 D CB 0.056 40.882 40.800 0.043 0.000 1.015 78 D HN 0.124 nan 8.370 nan 0.000 0.465 79 T N -1.425 113.016 114.554 -0.188 0.000 2.998 79 T HA 0.102 4.452 4.350 -0.000 0.000 0.408 79 T C -1.394 173.106 174.700 -0.334 0.000 1.548 79 T CA -0.512 61.392 62.100 -0.327 0.000 0.963 79 T CB 0.026 68.517 68.868 -0.628 0.000 1.711 79 T HN 0.070 nan 8.240 nan 0.000 0.460 80 V N 3.561 123.300 119.914 -0.291 0.000 2.370 80 V HA 0.602 4.722 4.120 -0.000 0.000 0.283 80 V C 0.219 176.153 176.094 -0.267 0.000 1.023 80 V CA -0.607 61.552 62.300 -0.234 0.000 0.857 80 V CB 1.802 33.526 31.823 -0.164 0.000 0.985 80 V HN 0.761 nan 8.190 nan 0.000 0.443 81 V N 6.941 126.721 119.914 -0.224 0.000 2.394 81 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 81 V C -0.078 175.944 176.094 -0.120 0.000 1.031 81 V CA -0.351 61.839 62.300 -0.184 0.000 0.881 81 V CB 1.525 33.320 31.823 -0.047 0.000 0.982 81 V HN 0.651 nan 8.190 nan 0.000 0.451 82 I N 5.030 125.497 120.570 -0.172 0.000 2.406 82 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 82 I C -0.656 175.354 176.117 -0.178 0.000 0.999 82 I CA -0.771 60.431 61.300 -0.164 0.000 1.124 82 I CB 2.069 39.943 38.000 -0.210 0.000 1.289 82 I HN 0.269 nan 8.210 nan 0.000 0.441 83 V N 5.277 125.060 119.914 -0.219 0.000 2.417 83 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 83 V C 0.309 176.150 176.094 -0.422 0.000 1.024 83 V CA -0.094 62.004 62.300 -0.336 0.000 0.861 83 V CB 1.265 32.782 31.823 -0.510 0.000 0.985 83 V HN 1.042 nan 8.190 nan 0.000 0.436 84 S N 3.615 119.207 115.700 -0.180 0.000 3.569 84 S HA -0.104 4.366 4.470 -0.000 0.000 0.635 84 S C -0.136 174.515 174.600 0.084 0.000 2.396 84 S CA 0.683 58.873 58.200 -0.017 0.000 2.612 84 S CB -0.763 62.439 63.200 0.004 0.000 0.331 84 S HN 2.483 nan 8.310 nan 0.000 1.764 85 S N 0.653 116.402 115.700 0.080 0.000 2.567 85 S HA 0.778 5.247 4.470 -0.000 0.000 0.270 85 S C -3.443 171.166 174.600 0.015 0.000 1.152 85 S CA -0.893 57.372 58.200 0.108 0.000 0.835 85 S CB 1.785 65.039 63.200 0.090 0.000 1.115 85 S HN 0.677 nan 8.310 nan 0.000 0.459 86 P HA 0.339 nan 4.420 nan 0.000 0.274 86 P C 0.270 177.621 177.300 0.085 0.000 1.260 86 P CA -0.494 62.694 63.100 0.146 0.000 0.793 86 P CB 0.128 31.941 31.700 0.188 0.000 1.048 87 F N -0.585 119.474 119.950 0.182 0.000 2.259 87 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 87 F C 1.353 177.175 175.800 0.036 0.000 1.088 87 F CA 1.457 59.497 58.000 0.067 0.000 1.358 87 F CB -0.160 38.792 39.000 -0.080 0.000 1.040 87 F HN 0.361 nan 8.300 nan 0.000 0.505 88 E N -2.800 117.556 120.200 0.261 0.000 2.442 88 E HA 0.297 4.647 4.350 -0.000 0.000 0.271 88 E C 0.132 176.776 176.600 0.073 0.000 1.002 88 E CA -0.727 55.761 56.400 0.146 0.000 0.864 88 E CB -0.162 29.641 29.700 0.172 0.000 1.573 88 E HN -0.339 nan 8.360 nan 0.000 0.456 89 N N -0.097 118.617 118.700 0.023 0.000 2.069 89 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 89 N C 1.573 177.040 175.510 -0.072 0.000 1.031 89 N CA 1.505 54.533 53.050 -0.037 0.000 0.852 89 N CB -0.345 38.123 38.487 -0.031 0.000 1.018 89 N HN 0.452 nan 8.380 nan 0.000 0.423 90 L N -0.015 121.150 121.223 -0.096 0.000 2.012 90 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 90 L C 2.332 178.979 176.870 -0.371 0.000 1.073 90 L CA 1.550 56.200 54.840 -0.316 0.000 0.748 90 L CB -0.972 40.759 42.059 -0.548 0.000 0.891 90 L HN 0.277 nan 8.230 nan 0.000 0.431 91 G N -1.158 107.594 108.800 -0.080 0.000 2.408 91 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 91 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 91 G C 1.554 176.481 174.900 0.046 0.000 1.150 91 G CA 1.148 46.333 45.100 0.142 0.000 0.776 91 G HN 0.294 nan 8.290 nan 0.000 0.542 92 T N 0.156 114.699 114.554 -0.017 0.000 2.777 92 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 92 T C 2.280 176.948 174.700 -0.053 0.000 1.040 92 T CA 1.406 63.449 62.100 -0.096 0.000 1.141 92 T CB -0.148 68.550 68.868 -0.284 0.000 0.868 92 T HN 0.339 nan 8.240 nan 0.000 0.444 93 Q N 0.355 120.115 119.800 -0.067 0.000 2.079 93 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 93 Q C 2.378 178.370 176.000 -0.013 0.000 0.974 93 Q CA 1.488 57.267 55.803 -0.040 0.000 0.840 93 Q CB -0.192 28.507 28.738 -0.064 0.000 0.898 93 Q HN 0.452 nan 8.270 nan 0.000 0.430 94 T N 1.629 116.159 114.554 -0.040 0.000 2.720 94 T HA -0.202 4.147 4.350 -0.000 0.000 0.268 94 T C 1.721 176.468 174.700 0.078 0.000 1.037 94 T CA 1.386 63.487 62.100 0.001 0.000 1.144 94 T CB -0.358 68.496 68.868 -0.024 0.000 0.864 94 T HN 0.271 nan 8.240 nan 0.000 0.444 95 L N 0.609 121.881 121.223 0.082 0.000 2.017 95 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 95 L C 2.249 179.250 176.870 0.218 0.000 1.073 95 L CA 1.805 56.732 54.840 0.146 0.000 0.745 95 L CB -0.599 41.537 42.059 0.129 0.000 0.894 95 L HN 0.115 nan 8.230 nan 0.000 0.432 96 M N -0.510 119.184 119.600 0.157 0.000 2.159 96 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 96 M C 1.935 178.287 176.300 0.088 0.000 1.063 96 M CA 1.444 56.827 55.300 0.138 0.000 1.110 96 M CB -1.380 31.295 32.600 0.124 0.000 1.374 96 M HN 0.312 nan 8.290 nan 0.000 0.411 97 D N -1.112 119.336 120.400 0.081 0.000 2.144 97 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 97 D C 1.677 178.016 176.300 0.065 0.000 0.984 97 D CA 0.898 54.928 54.000 0.051 0.000 0.834 97 D CB -0.392 40.434 40.800 0.043 0.000 0.955 97 D HN 0.546 nan 8.370 nan 0.000 0.465 98 W N 1.189 122.455 121.300 -0.057 0.000 2.388 98 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 98 W C 1.938 178.388 176.519 -0.116 0.000 1.212 98 W CA 0.974 58.267 57.345 -0.087 0.000 1.271 98 W CB -0.246 29.161 29.460 -0.090 0.000 1.126 98 W HN -0.240 nan 8.180 nan 0.000 0.535 99 V N 1.708 121.592 119.914 -0.048 0.000 2.295 99 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 99 V C 2.081 177.991 176.094 -0.306 0.000 1.049 99 V CA 1.250 63.391 62.300 -0.264 0.000 1.024 99 V CB -1.952 29.861 31.823 -0.017 0.000 0.648 99 V HN 0.294 nan 8.190 nan 0.000 0.447 104 T N -1.593 112.609 114.554 -0.587 0.000 3.015 104 T HA 0.364 4.713 4.350 -0.000 0.000 0.250 104 T C 1.857 176.253 174.700 -0.506 0.000 1.057 104 T CA 1.173 62.887 62.100 -0.643 0.000 1.066 104 T CB 0.146 68.338 68.868 -1.127 0.000 0.959 104 T HN 0.287 nan 8.240 nan 0.000 0.488 105 M N 0.244 119.564 119.600 -0.466 0.000 2.279 105 M HA 0.372 4.852 4.480 -0.000 0.000 0.299 105 M C 1.012 177.183 176.300 -0.215 0.000 0.970 105 M CA 0.142 55.247 55.300 -0.326 0.000 1.065 105 M CB 0.652 33.045 32.600 -0.344 0.000 1.669 105 M HN 0.261 nan 8.290 nan 0.000 0.582 106 K N 1.785 122.064 120.400 -0.201 0.000 3.834 106 K HA -0.150 4.170 4.320 -0.000 0.000 0.276 106 K C -2.627 173.902 176.600 -0.118 0.000 0.850 106 K CA 0.730 56.934 56.287 -0.139 0.000 0.704 106 K CB -3.027 29.404 32.500 -0.115 0.000 1.644 106 K HN 0.420 nan 8.250 nan 0.000 0.440 107 P HA 0.313 nan 4.420 nan 0.000 0.271 107 P C 1.097 178.345 177.300 -0.086 0.000 1.218 107 P CA 0.444 63.476 63.100 -0.113 0.000 0.780 107 P CB 1.224 32.852 31.700 -0.121 0.000 0.901 108 K N 2.201 122.550 120.400 -0.084 0.000 2.103 108 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 108 K C 1.153 177.722 176.600 -0.051 0.000 1.052 108 K CA 1.407 57.659 56.287 -0.059 0.000 0.945 108 K CB -0.200 32.269 32.500 -0.051 0.000 0.722 108 K HN 0.604 nan 8.250 nan 0.000 0.443 109 K N -0.974 119.379 120.400 -0.078 0.000 2.562 109 K HA 0.494 4.814 4.320 -0.000 0.000 0.267 109 K C -2.040 174.491 176.600 -0.116 0.000 0.938 109 K CA -0.614 55.634 56.287 -0.065 0.000 0.840 109 K CB 2.566 35.043 32.500 -0.038 0.000 1.390 109 K HN -0.036 nan 8.250 nan 0.000 0.428 110 V N 3.372 123.234 119.914 -0.087 0.000 2.409 110 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 110 V C -0.717 175.313 176.094 -0.107 0.000 1.020 110 V CA -0.827 61.398 62.300 -0.125 0.000 0.848 110 V CB 1.647 33.411 31.823 -0.099 0.000 0.990 110 V HN 0.481 nan 8.190 nan 0.000 0.430 111 V N 4.216 124.029 119.914 -0.169 0.000 2.384 111 V HA 0.787 4.907 4.120 -0.000 0.000 0.287 111 V C 0.352 176.325 176.094 -0.203 0.000 1.020 111 V CA -0.515 61.720 62.300 -0.109 0.000 0.850 111 V CB 1.636 33.367 31.823 -0.154 0.000 0.987 111 V HN 0.951 nan 8.190 nan 0.000 0.436 112 A N 6.461 129.178 122.820 -0.173 0.000 2.288 112 A HA 0.877 5.197 4.320 -0.000 0.000 0.320 112 A C -0.634 176.928 177.584 -0.036 0.000 1.217 112 A CA -0.491 51.367 52.037 -0.297 0.000 0.840 112 A CB 0.543 19.076 19.000 -0.779 0.000 1.179 112 A HN 0.796 nan 8.150 nan 0.000 0.504 113 I N 2.796 123.348 120.570 -0.029 0.000 2.355 113 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 113 I C -0.194 176.008 176.117 0.142 0.000 0.999 113 I CA -0.356 61.020 61.300 0.128 0.000 1.163 113 I CB 1.416 39.463 38.000 0.078 0.000 1.316 113 I HN 0.683 nan 8.210 nan 0.000 0.454 114 N N 4.268 123.095 118.700 0.211 0.000 2.475 114 N HA 0.055 4.795 4.740 -0.000 0.000 0.267 114 N C 1.146 176.797 175.510 0.236 0.000 1.169 114 N CA -0.131 53.032 53.050 0.190 0.000 0.947 114 N CB 1.130 39.715 38.487 0.162 0.000 1.061 114 N HN 0.669 nan 8.380 nan 0.000 0.466 115 T N -1.276 113.437 114.554 0.264 0.000 2.942 115 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 115 T C 0.578 175.532 174.700 0.423 0.000 1.062 115 T CA 0.922 63.237 62.100 0.359 0.000 1.139 115 T CB -0.196 68.937 68.868 0.441 0.000 0.883 115 T HN 0.766 nan 8.240 nan 0.000 0.468 116 H N -0.754 118.395 119.070 0.133 0.000 2.863 116 H HA 0.200 4.756 4.556 -0.000 0.000 0.274 116 H C 0.159 175.530 175.328 0.073 0.000 1.457 116 H CA -1.114 54.995 56.048 0.101 0.000 1.151 116 H CB -0.173 29.622 29.762 0.054 0.000 1.844 116 H HN 0.112 nan 8.280 nan 0.000 0.562 117 F N 0.176 119.997 119.950 -0.215 0.000 2.661 117 F HA 0.285 4.812 4.527 -0.000 0.000 0.298 117 F C 0.580 176.271 175.800 -0.182 0.000 1.137 117 F CA -0.171 57.719 58.000 -0.182 0.000 1.454 117 F CB -0.586 38.355 39.000 -0.098 0.000 1.103 117 F HN 0.393 nan 8.300 nan 0.000 0.577 118 H N 0.865 119.341 119.070 -0.990 0.000 2.730 118 H HA 0.116 4.672 4.556 -0.000 0.000 0.376 118 H C 1.417 176.464 175.328 -0.468 0.000 1.299 118 H CA -0.260 55.338 56.048 -0.749 0.000 1.447 118 H CB 0.964 30.364 29.762 -0.603 0.000 1.493 118 H HN 0.129 nan 8.280 nan 0.000 0.619 119 L N 0.359 121.473 121.223 -0.182 0.000 2.042 119 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 119 L C 0.759 177.343 176.870 -0.476 0.000 1.076 119 L CA 0.994 55.701 54.840 -0.222 0.000 0.749 119 L CB -0.430 41.613 42.059 -0.026 0.000 0.893 119 L HN 0.736 nan 8.230 nan 0.000 0.432 120 D N 0.051 120.011 120.400 -0.733 0.000 2.498 120 D HA 0.219 4.859 4.640 -0.000 0.000 0.229 120 D C 0.817 176.991 176.300 -0.210 0.000 1.188 120 D CA 0.750 54.387 54.000 -0.605 0.000 1.028 120 D CB 0.699 41.133 40.800 -0.610 0.000 1.087 120 D HN 0.339 nan 8.370 nan 0.000 0.510 121 G N 1.659 110.368 108.800 -0.152 0.000 4.373 121 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.195 121 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.195 121 G C 0.905 175.798 174.900 -0.011 0.000 1.377 121 G CA 0.192 45.256 45.100 -0.060 0.000 0.858 121 G HN 0.512 nan 8.290 nan 0.000 0.307 122 T N -0.796 113.719 114.554 -0.064 0.000 2.985 122 T HA 0.389 4.739 4.350 -0.000 0.000 0.254 122 T C 2.226 176.913 174.700 -0.021 0.000 1.021 122 T CA 1.520 63.619 62.100 -0.002 0.000 0.957 122 T CB 0.726 69.598 68.868 0.007 0.000 1.047 122 T HN 1.012 nan 8.240 nan 0.000 0.511 123 G N 1.314 110.071 108.800 -0.072 0.000 2.498 123 G HA2 0.125 4.085 3.960 -0.000 0.000 0.219 123 G HA3 0.125 4.085 3.960 -0.000 0.000 0.219 123 G C 1.398 176.233 174.900 -0.109 0.000 1.119 123 G CA 0.541 45.603 45.100 -0.064 0.000 0.766 123 G HN 0.632 nan 8.290 nan 0.000 0.552 124 G N 0.154 108.845 108.800 -0.183 0.000 2.838 124 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.210 124 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.210 124 G C 1.532 176.128 174.900 -0.506 0.000 1.153 124 G CA 0.269 45.033 45.100 -0.559 0.000 0.778 124 G HN 0.281 nan 8.290 nan 0.000 0.539 125 N N 1.186 119.848 118.700 -0.065 0.000 2.104 125 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 125 N C 1.944 177.486 175.510 0.055 0.000 1.024 125 N CA 1.340 54.459 53.050 0.115 0.000 0.853 125 N CB -0.257 38.294 38.487 0.107 0.000 1.008 125 N HN 0.624 nan 8.380 nan 0.000 0.424 126 E N 0.630 120.825 120.200 -0.008 0.000 2.023 126 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 126 E C 1.739 178.333 176.600 -0.011 0.000 1.003 126 E CA 1.013 57.411 56.400 -0.003 0.000 0.809 126 E CB 0.018 29.713 29.700 -0.009 0.000 0.755 126 E HN 0.099 nan 8.360 nan 0.000 0.449 127 I N 0.582 121.108 120.570 -0.072 0.000 2.226 127 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 127 I C 2.241 178.374 176.117 0.026 0.000 1.100 127 I CA 1.223 62.484 61.300 -0.064 0.000 1.374 127 I CB -1.381 36.544 38.000 -0.126 0.000 1.057 127 I HN 0.247 nan 8.210 nan 0.000 0.413 128 Y N 1.403 121.713 120.300 0.016 0.000 2.097 128 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 128 Y C 2.719 178.627 175.900 0.013 0.000 1.152 128 Y CA 1.535 59.645 58.100 0.017 0.000 1.136 128 Y CB -1.079 37.395 38.460 0.024 0.000 0.975 128 Y HN 0.182 nan 8.280 nan 0.000 0.498 129 K N 0.732 121.239 120.400 0.179 0.000 2.009 129 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 129 K C 2.281 178.920 176.600 0.064 0.000 1.049 129 K CA 2.048 58.391 56.287 0.094 0.000 0.929 129 K CB -0.271 32.265 32.500 0.061 0.000 0.714 129 K HN 0.184 nan 8.250 nan 0.000 0.440 130 K N 0.151 120.581 120.400 0.051 0.000 2.160 130 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 130 K C 1.563 178.185 176.600 0.035 0.000 1.047 130 K CA 1.702 58.008 56.287 0.032 0.000 0.930 130 K CB 0.010 32.521 32.500 0.017 0.000 0.720 130 K HN 0.257 nan 8.250 nan 0.000 0.450 131 M N -0.500 119.134 119.600 0.056 0.000 2.453 131 M HA 0.147 4.626 4.480 -0.000 0.000 0.239 131 M C 0.557 176.886 176.300 0.049 0.000 1.151 131 M CA 0.553 55.884 55.300 0.052 0.000 0.989 131 M CB 1.078 33.718 32.600 0.068 0.000 1.548 131 M HN 0.426 nan 8.290 nan 0.000 0.479 132 G N 1.347 110.177 108.800 0.050 0.000 2.149 132 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.235 132 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.235 132 G C 0.033 174.956 174.900 0.040 0.000 1.018 132 G CA 0.107 45.229 45.100 0.038 0.000 0.728 132 G HN 0.663 nan 8.290 nan 0.000 0.508 133 A N -0.428 122.424 122.820 0.054 0.000 2.302 133 A HA 0.716 5.036 4.320 -0.000 0.000 0.285 133 A C 0.386 177.999 177.584 0.049 0.000 1.105 133 A CA -0.313 51.742 52.037 0.031 0.000 0.816 133 A CB 0.611 19.605 19.000 -0.009 0.000 1.067 133 A HN 0.379 nan 8.150 nan 0.000 0.489 134 E N 1.381 121.626 120.200 0.074 0.000 2.089 134 E HA 0.277 4.627 4.350 -0.000 0.000 0.284 134 E C -0.262 176.432 176.600 0.157 0.000 1.023 134 E CA -0.131 56.351 56.400 0.136 0.000 0.819 134 E CB 0.701 30.587 29.700 0.311 0.000 1.076 134 E HN 0.704 nan 8.360 nan 0.000 0.396 135 T N 0.567 115.145 114.554 0.040 0.000 2.845 135 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 135 T C -0.576 174.112 174.700 -0.021 0.000 0.980 135 T CA -0.680 61.461 62.100 0.069 0.000 1.071 135 T CB 0.670 69.588 68.868 0.083 0.000 0.941 135 T HN 0.313 nan 8.240 nan 0.000 0.487 136 W N 1.695 123.074 121.300 0.132 0.000 2.883 136 W HA 0.618 5.278 4.660 -0.000 0.000 0.335 136 W C 0.014 176.653 176.519 0.199 0.000 1.083 136 W CA -0.412 57.069 57.345 0.228 0.000 1.233 136 W CB 2.383 32.100 29.460 0.429 0.000 1.412 136 W HN 1.103 nan 8.180 nan 0.000 0.490 137 S N 0.425 116.318 115.700 0.321 0.000 2.705 137 S HA 0.743 5.213 4.470 -0.000 0.000 0.280 137 S C -0.215 174.102 174.600 -0.472 0.000 1.174 137 S CA -0.787 57.469 58.200 0.094 0.000 0.823 137 S CB 0.946 64.167 63.200 0.036 0.000 1.162 137 S HN 0.635 nan 8.310 nan 0.000 0.487 138 S N 0.204 115.462 115.700 -0.737 0.000 2.600 138 S HA 0.235 4.705 4.470 -0.000 0.000 0.265 138 S C 0.754 175.058 174.600 -0.495 0.000 1.325 138 S CA 0.366 57.925 58.200 -1.068 0.000 1.002 138 S CB 0.205 63.048 63.200 -0.594 0.000 0.921 138 S HN 0.846 nan 8.310 nan 0.000 0.554 139 D N 0.958 121.126 120.400 -0.387 0.000 2.117 139 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 139 D C 1.802 177.990 176.300 -0.187 0.000 0.987 139 D CA 0.860 54.729 54.000 -0.219 0.000 0.829 139 D CB -0.695 40.015 40.800 -0.150 0.000 0.961 139 D HN 0.401 nan 8.370 nan 0.000 0.460 140 L N 0.933 122.032 121.223 -0.206 0.000 2.012 140 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 140 L C 2.278 179.047 176.870 -0.168 0.000 1.073 140 L CA 2.008 56.734 54.840 -0.191 0.000 0.748 140 L CB -1.150 40.774 42.059 -0.225 0.000 0.891 140 L HN 0.042 nan 8.230 nan 0.000 0.431 141 T N -0.400 114.076 114.554 -0.131 0.000 2.635 141 T HA -0.304 4.046 4.350 -0.000 0.000 0.267 141 T C 1.878 176.550 174.700 -0.045 0.000 1.040 141 T CA 1.991 64.069 62.100 -0.036 0.000 1.156 141 T CB -0.272 68.603 68.868 0.011 0.000 0.863 141 T HN 0.363 nan 8.240 nan 0.000 0.430 142 K N 0.712 121.064 120.400 -0.080 0.000 2.044 142 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 142 K C 2.513 179.065 176.600 -0.080 0.000 1.049 142 K CA 1.647 57.894 56.287 -0.067 0.000 0.927 142 K CB -0.192 32.256 32.500 -0.086 0.000 0.713 142 K HN 0.366 nan 8.250 nan 0.000 0.443 143 Q N 0.536 120.268 119.800 -0.113 0.000 2.084 143 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 143 Q C 2.187 178.085 176.000 -0.171 0.000 0.978 143 Q CA 1.567 57.295 55.803 -0.124 0.000 0.844 143 Q CB -0.065 28.595 28.738 -0.130 0.000 0.898 143 Q HN 0.435 nan 8.270 nan 0.000 0.426 144 L N 0.234 121.299 121.223 -0.263 0.000 2.083 144 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 144 L C 2.750 179.405 176.870 -0.357 0.000 1.083 144 L CA 1.100 55.635 54.840 -0.508 0.000 0.752 144 L CB -0.400 41.059 42.059 -1.000 0.000 0.899 144 L HN 0.168 nan 8.230 nan 0.000 0.433 145 R N 0.790 121.232 120.500 -0.097 0.000 2.073 145 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 145 R C 2.145 178.447 176.300 0.003 0.000 1.134 145 R CA 1.621 57.766 56.100 0.076 0.000 0.952 145 R CB -0.665 29.688 30.300 0.088 0.000 0.850 145 R HN 0.237 nan 8.270 nan 0.000 0.433 146 L N 0.020 121.223 121.223 -0.034 0.000 2.017 146 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 146 L C 2.346 179.196 176.870 -0.034 0.000 1.073 146 L CA 1.765 56.589 54.840 -0.027 0.000 0.745 146 L CB -0.495 41.546 42.059 -0.031 0.000 0.894 146 L HN 0.311 nan 8.230 nan 0.000 0.432 147 E N -0.228 119.931 120.200 -0.067 0.000 2.077 147 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 147 E C 2.050 178.627 176.600 -0.038 0.000 0.989 147 E CA 1.253 57.615 56.400 -0.063 0.000 0.800 147 E CB 0.032 29.668 29.700 -0.107 0.000 0.746 147 E HN 0.328 nan 8.360 nan 0.000 0.452 148 E N 1.282 121.462 120.200 -0.033 0.000 2.051 148 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 148 E C 0.087 176.664 176.600 -0.039 0.000 0.991 148 E CA 0.579 56.996 56.400 0.029 0.000 0.799 148 E CB -0.069 29.740 29.700 0.182 0.000 0.748 148 E HN 0.024 nan 8.360 nan 0.000 0.449 149 N N 0.494 119.136 118.700 -0.096 0.000 2.417 149 N HA 0.044 4.784 4.740 -0.000 0.000 0.272 149 N C -0.003 175.522 175.510 0.025 0.000 1.304 149 N CA 0.890 53.815 53.050 -0.209 0.000 0.906 149 N CB 0.300 38.728 38.487 -0.098 0.000 1.135 149 N HN 0.296 nan 8.380 nan 0.000 0.483 150 F N 1.900 121.792 119.950 -0.097 0.000 2.434 150 F HA -0.272 4.255 4.527 -0.000 0.000 0.724 150 F C -0.858 174.844 175.800 -0.163 0.000 0.487 150 F CA 0.212 58.089 58.000 -0.205 0.000 1.078 150 F CB -1.095 37.656 39.000 -0.416 0.000 1.872 150 F HN 0.398 nan 8.300 nan 0.000 0.273 151 Y N 3.719 124.049 120.300 0.051 0.000 2.544 151 Y HA 0.247 4.797 4.550 -0.000 0.000 0.330 151 Y C 1.473 177.304 175.900 -0.116 0.000 1.136 151 Y CA 0.559 58.620 58.100 -0.065 0.000 1.417 151 Y CB 0.728 39.247 38.460 0.098 0.000 1.229 151 Y HN 0.105 nan 8.280 nan 0.000 0.532 152 K N 1.084 121.482 120.400 -0.003 0.000 2.128 152 K HA -0.058 4.261 4.320 -0.000 0.000 0.202 152 K C 0.491 177.107 176.600 0.026 0.000 1.050 152 K CA 0.202 56.480 56.287 -0.015 0.000 0.966 152 K CB 0.051 32.511 32.500 -0.068 0.000 0.759 152 K HN 0.433 nan 8.250 nan 0.000 0.454 153 N N 2.640 121.367 118.700 0.046 0.000 2.412 153 N HA -0.084 4.656 4.740 -0.000 0.000 0.279 153 N C 0.539 176.050 175.510 0.001 0.000 1.287 153 N CA 0.476 53.539 53.050 0.021 0.000 0.948 153 N CB 0.655 39.156 38.487 0.022 0.000 1.255 153 N HN 0.087 nan 8.380 nan 0.000 0.485 154 E N 2.297 122.493 120.200 -0.006 0.000 2.110 154 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 154 E C 0.512 177.080 176.600 -0.052 0.000 0.988 154 E CA 1.020 57.410 56.400 -0.016 0.000 0.804 154 E CB 0.191 29.886 29.700 -0.009 0.000 0.745 154 E HN 0.658 nan 8.360 nan 0.000 0.458 155 D N 0.696 121.064 120.400 -0.054 0.000 2.144 155 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 155 D C 2.126 178.360 176.300 -0.110 0.000 0.978 155 D CA 0.319 54.279 54.000 -0.065 0.000 0.833 155 D CB -0.103 40.670 40.800 -0.045 0.000 0.961 155 D HN 0.159 nan 8.370 nan 0.000 0.470 156 L N 0.978 122.112 121.223 -0.148 0.000 2.027 156 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 156 L C 2.495 179.099 176.870 -0.443 0.000 1.074 156 L CA 1.218 55.901 54.840 -0.262 0.000 0.745 156 L CB -0.163 41.735 42.059 -0.268 0.000 0.898 156 L HN -0.052 nan 8.230 nan 0.000 0.433 157 K N 0.026 120.156 120.400 -0.451 0.000 2.044 157 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 157 K C 2.309 178.787 176.600 -0.203 0.000 1.049 157 K CA 2.254 58.326 56.287 -0.359 0.000 0.927 157 K CB -0.046 32.415 32.500 -0.064 0.000 0.713 157 K HN 0.315 nan 8.250 nan 0.000 0.443 158 R N 1.340 121.753 120.500 -0.144 0.000 2.073 158 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 158 R C 2.271 178.496 176.300 -0.124 0.000 1.134 158 R CA 1.863 57.898 56.100 -0.109 0.000 0.952 158 R CB -1.142 29.112 30.300 -0.076 0.000 0.850 158 R HN 0.364 nan 8.270 nan 0.000 0.433 159 R N -0.178 120.242 120.500 -0.133 0.000 2.091 159 R HA -0.019 4.321 4.340 -0.000 0.000 0.238 159 R C 2.365 178.596 176.300 -0.116 0.000 1.136 159 R CA 1.602 57.636 56.100 -0.110 0.000 0.959 159 R CB -0.381 29.858 30.300 -0.102 0.000 0.856 159 R HN 0.359 nan 8.270 nan 0.000 0.437 160 I N 0.989 121.458 120.570 -0.168 0.000 2.179 160 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 160 I C 2.306 178.326 176.117 -0.163 0.000 1.088 160 I CA 1.522 62.754 61.300 -0.114 0.000 1.357 160 I CB -0.998 36.931 38.000 -0.119 0.000 1.051 160 I HN 0.210 nan 8.210 nan 0.000 0.409 161 L N -0.051 121.012 121.223 -0.266 0.000 2.083 161 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 161 L C 2.678 179.318 176.870 -0.384 0.000 1.083 161 L CA 1.326 55.847 54.840 -0.531 0.000 0.752 161 L CB -0.687 41.184 42.059 -0.313 0.000 0.899 161 L HN 0.214 nan 8.230 nan 0.000 0.433 162 S N -0.266 115.326 115.700 -0.180 0.000 2.423 162 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 162 S C 2.192 176.774 174.600 -0.031 0.000 1.014 162 S CA 1.339 59.487 58.200 -0.087 0.000 0.965 162 S CB -0.174 62.988 63.200 -0.063 0.000 0.785 162 S HN 0.596 nan 8.310 nan 0.000 0.495 163 S N -0.071 115.619 115.700 -0.017 0.000 2.489 163 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 163 S C 0.545 175.230 174.600 0.143 0.000 0.995 163 S CA -0.208 58.025 58.200 0.055 0.000 0.934 163 S CB -0.901 62.334 63.200 0.058 0.000 0.771 163 S HN 0.726 nan 8.310 nan 0.000 0.522 164 H N 3.852 122.934 119.070 0.019 0.000 3.115 164 H HA 0.094 4.650 4.556 -0.000 0.000 0.324 164 H C -1.986 173.355 175.328 0.021 0.000 1.007 164 H CA -0.987 55.077 56.048 0.027 0.000 1.385 164 H CB 0.274 30.054 29.762 0.030 0.000 1.351 164 H HN 0.433 nan 8.280 nan 0.000 0.592 165 P HA 0.052 nan 4.420 nan 0.000 0.276 165 P C -0.597 176.738 177.300 0.059 0.000 1.252 165 P CA -0.446 62.689 63.100 0.058 0.000 0.802 165 P CB 1.189 32.903 31.700 0.024 0.000 1.035 166 V N -2.896 117.044 119.914 0.044 0.000 2.769 166 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 166 V C -2.623 173.491 176.094 0.033 0.000 1.058 166 V CA -2.931 59.392 62.300 0.039 0.000 0.952 166 V CB 0.962 32.805 31.823 0.034 0.000 1.019 166 V HN 0.366 nan 8.190 nan 0.000 0.445 167 P HA 0.416 nan 4.420 nan 0.000 0.275 167 P C -0.282 177.025 177.300 0.011 0.000 1.266 167 P CA -0.180 62.929 63.100 0.016 0.000 0.793 167 P CB 0.402 32.098 31.700 -0.006 0.000 1.074 168 A N 0.808 123.632 122.820 0.007 0.000 2.425 168 A HA 0.093 4.413 4.320 -0.000 0.000 0.242 168 A C 0.995 178.528 177.584 -0.084 0.000 1.077 168 A CA 0.047 52.077 52.037 -0.011 0.000 0.781 168 A CB -0.422 18.586 19.000 0.013 0.000 1.020 168 A HN 0.494 nan 8.150 nan 0.000 0.494 169 D N 0.241 120.566 120.400 -0.127 0.000 2.269 169 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 169 D C -0.133 175.987 176.300 -0.299 0.000 0.963 169 D CA 1.158 55.055 54.000 -0.172 0.000 0.864 169 D CB 0.065 40.777 40.800 -0.147 0.000 0.936 169 D HN 0.542 nan 8.370 nan 0.000 0.505 170 N N 0.039 118.442 118.700 -0.495 0.000 2.258 170 N HA 0.352 5.092 4.740 -0.000 0.000 0.299 170 N C -1.071 174.122 175.510 -0.529 0.000 1.047 170 N CA -0.392 52.159 53.050 -0.832 0.000 0.814 170 N CB 3.288 40.588 38.487 -1.978 0.000 1.413 170 N HN -0.249 nan 8.380 nan 0.000 0.478 171 V N 2.293 122.040 119.914 -0.279 0.000 2.789 171 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 171 V C -0.938 175.276 176.094 0.200 0.000 1.073 171 V CA -0.772 61.496 62.300 -0.053 0.000 0.921 171 V CB 1.594 33.343 31.823 -0.122 0.000 1.009 171 V HN 0.620 nan 8.190 nan 0.000 0.426 172 F N 0.557 120.646 119.950 0.231 0.000 2.598 172 F HA 0.760 5.287 4.527 -0.000 0.000 0.327 172 F C -0.285 175.558 175.800 0.071 0.000 1.057 172 F CA -1.506 56.593 58.000 0.165 0.000 0.957 172 F CB 0.737 39.829 39.000 0.153 0.000 1.278 172 F HN 0.376 nan 8.300 nan 0.000 0.484 173 D N 1.949 122.514 120.400 0.275 0.000 2.371 173 D HA 0.162 4.802 4.640 -0.000 0.000 0.256 173 D C 1.042 177.484 176.300 0.236 0.000 1.193 173 D CA -0.013 54.071 54.000 0.140 0.000 0.881 173 D CB 1.285 42.145 40.800 0.100 0.000 1.143 173 D HN 0.670 nan 8.370 nan 0.000 0.473 174 L N 4.861 126.106 121.223 0.036 0.000 1.963 174 L HA -0.267 4.073 4.340 -0.000 0.000 0.220 174 L C 2.040 178.993 176.870 0.138 0.000 1.076 174 L CA 2.026 56.870 54.840 0.007 0.000 0.772 174 L CB -0.452 41.410 42.059 -0.328 0.000 0.892 174 L HN 0.396 nan 8.230 nan 0.000 0.435 175 K N -1.020 119.430 120.400 0.084 0.000 2.097 175 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 175 K C 2.157 178.856 176.600 0.164 0.000 1.049 175 K CA 1.741 58.139 56.287 0.184 0.000 0.933 175 K CB -0.418 32.162 32.500 0.133 0.000 0.717 175 K HN 0.420 nan 8.250 nan 0.000 0.442 176 Q N -0.060 119.821 119.800 0.135 0.000 2.172 176 Q HA 0.135 4.475 4.340 -0.000 0.000 0.200 176 Q C 0.665 176.701 176.000 0.060 0.000 0.964 176 Q CA 1.341 57.198 55.803 0.089 0.000 0.855 176 Q CB -0.250 28.533 28.738 0.074 0.000 0.918 176 Q HN 0.523 nan 8.270 nan 0.000 0.444 177 G N 0.384 109.257 108.800 0.121 0.000 2.598 177 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 177 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 177 G C -0.797 173.799 174.900 -0.508 0.000 1.302 177 G CA -0.008 45.015 45.100 -0.129 0.000 0.903 177 G HN 0.463 nan 8.290 nan 0.000 0.575 178 K N -1.632 118.342 120.400 -0.710 0.000 2.570 178 K HA 0.541 4.861 4.320 -0.000 0.000 0.256 178 K C -1.297 174.945 176.600 -0.597 0.000 0.939 178 K CA -0.788 55.048 56.287 -0.751 0.000 0.833 178 K CB 1.919 33.731 32.500 -1.147 0.000 1.318 178 K HN 0.826 nan 8.250 nan 0.000 0.433 179 V N 5.203 124.812 119.914 -0.508 0.000 2.347 179 V HA 0.434 4.554 4.120 -0.000 0.000 0.280 179 V C -0.549 175.222 176.094 -0.539 0.000 1.021 179 V CA -0.585 61.486 62.300 -0.381 0.000 0.847 179 V CB 0.422 32.108 31.823 -0.228 0.000 0.990 179 V HN 0.581 nan 8.190 nan 0.000 0.444 180 F N 2.764 122.433 119.950 -0.467 0.000 2.412 180 F HA 0.425 4.952 4.527 -0.000 0.000 0.348 180 F C 0.910 176.318 175.800 -0.652 0.000 1.102 180 F CA 0.373 57.974 58.000 -0.665 0.000 1.196 180 F CB 1.453 40.010 39.000 -0.739 0.000 1.144 180 F HN 0.441 nan 8.300 nan 0.000 0.541 181 S N 4.189 119.552 115.700 -0.563 0.000 2.596 181 S HA 0.564 5.034 4.470 -0.000 0.000 0.318 181 S C -1.107 173.207 174.600 -0.477 0.000 1.097 181 S CA -0.535 57.428 58.200 -0.396 0.000 1.080 181 S CB -0.077 62.988 63.200 -0.224 0.000 0.991 181 S HN 0.374 nan 8.310 nan 0.000 0.471 182 F N 4.092 124.053 119.950 0.018 0.000 2.310 182 F HA 0.308 4.835 4.527 -0.000 0.000 0.365 182 F C 1.147 176.952 175.800 0.009 0.000 1.080 182 F CA -0.467 57.543 58.000 0.016 0.000 1.187 182 F CB 0.631 39.637 39.000 0.010 0.000 1.465 182 F HN 0.742 nan 8.300 nan 0.000 0.496 183 S N 2.146 117.921 115.700 0.126 0.000 3.608 183 S HA -0.354 4.116 4.470 -0.000 0.000 0.382 183 S C 0.536 175.167 174.600 0.053 0.000 0.945 183 S CA 0.704 58.947 58.200 0.073 0.000 1.256 183 S CB -1.961 61.285 63.200 0.076 0.000 0.913 183 S HN 0.941 nan 8.310 nan 0.000 0.518 184 N N -1.206 117.507 118.700 0.022 0.000 2.936 184 N HA -0.177 4.563 4.740 -0.000 0.000 0.236 184 N C -0.412 175.112 175.510 0.023 0.000 0.930 184 N CA 1.576 54.631 53.050 0.008 0.000 0.966 184 N CB -0.932 37.561 38.487 0.009 0.000 1.090 184 N HN 0.944 nan 8.380 nan 0.000 0.592 185 E N 1.064 121.302 120.200 0.064 0.000 2.194 185 E HA 0.300 4.650 4.350 -0.000 0.000 0.284 185 E C 0.071 176.714 176.600 0.071 0.000 1.035 185 E CA -0.076 56.380 56.400 0.093 0.000 0.836 185 E CB 0.842 30.639 29.700 0.161 0.000 1.070 185 E HN 0.195 nan 8.360 nan 0.000 0.401 186 L N 3.146 124.385 121.223 0.026 0.000 2.307 186 L HA 0.432 4.772 4.340 -0.000 0.000 0.282 186 L C -0.389 176.440 176.870 -0.068 0.000 1.051 186 L CA -0.872 53.946 54.840 -0.037 0.000 0.804 186 L CB 1.348 43.381 42.059 -0.043 0.000 1.197 186 L HN 0.193 nan 8.230 nan 0.000 0.431 187 V N 2.396 122.237 119.914 -0.121 0.000 2.447 187 V HA 0.283 4.403 4.120 -0.000 0.000 0.292 187 V C -0.525 175.461 176.094 -0.180 0.000 1.021 187 V CA -0.659 61.455 62.300 -0.309 0.000 0.850 187 V CB 1.627 33.289 31.823 -0.269 0.000 1.005 187 V HN 0.724 nan 8.190 nan 0.000 0.426 188 E N 3.447 123.530 120.200 -0.196 0.000 2.133 188 E HA 0.579 4.929 4.350 -0.000 0.000 0.274 188 E C -1.030 175.540 176.600 -0.050 0.000 0.930 188 E CA -0.552 55.809 56.400 -0.065 0.000 0.770 188 E CB 2.416 32.168 29.700 0.086 0.000 1.104 188 E HN 0.474 nan 8.360 nan 0.000 0.403 189 V N 2.551 122.414 119.914 -0.086 0.000 2.398 189 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 189 V C -0.130 175.945 176.094 -0.031 0.000 1.026 189 V CA -0.471 61.795 62.300 -0.057 0.000 0.868 189 V CB 1.464 33.202 31.823 -0.141 0.000 0.982 189 V HN 0.586 nan 8.190 nan 0.000 0.443 190 S N 4.102 119.881 115.700 0.131 0.000 2.540 190 S HA 0.676 5.146 4.470 -0.000 0.000 0.275 190 S C -1.448 173.335 174.600 0.305 0.000 1.123 190 S CA -0.461 57.863 58.200 0.206 0.000 0.907 190 S CB 1.386 64.750 63.200 0.273 0.000 1.081 190 S HN 0.574 nan 8.310 nan 0.000 0.476 191 F N 6.943 126.979 119.950 0.143 0.000 2.334 191 F HA 0.585 5.112 4.527 -0.000 0.000 0.367 191 F C -1.664 174.191 175.800 0.091 0.000 1.115 191 F CA -2.183 55.893 58.000 0.127 0.000 1.116 191 F CB 1.650 40.728 39.000 0.130 0.000 1.230 191 F HN 0.466 nan 8.300 nan 0.000 0.484 192 P HA 0.294 nan 4.420 nan 0.000 0.249 192 P C 0.081 177.015 177.300 -0.609 0.000 1.229 192 P CA 0.555 63.447 63.100 -0.346 0.000 0.788 192 P CB 0.177 31.801 31.700 -0.126 0.000 1.072 193 G N 0.989 108.954 108.800 -1.392 0.000 2.515 193 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 193 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 193 G C -3.416 171.126 174.900 -0.598 0.000 1.274 193 G CA -0.986 43.489 45.100 -1.042 0.000 0.874 193 G HN -0.089 nan 8.290 nan 0.000 0.631 194 P HA 0.526 nan 4.420 nan 0.000 0.271 194 P C 0.488 177.676 177.300 -0.187 0.000 1.218 194 P CA 1.006 64.114 63.100 0.013 0.000 0.780 194 P CB 1.749 33.508 31.700 0.098 0.000 0.901 195 A N 2.193 124.799 122.820 -0.356 0.000 1.497 195 A HA 0.073 4.393 4.320 -0.000 0.000 0.153 195 A C 1.810 178.723 177.584 -1.119 0.000 1.527 195 A CA 0.574 52.067 52.037 -0.907 0.000 2.655 195 A CB -0.998 17.203 19.000 -1.332 0.000 2.828 195 A HN 0.523 nan 8.150 nan 0.000 1.298 196 H N 1.489 119.725 119.070 -1.389 0.000 2.387 196 H HA 0.156 4.712 4.556 -0.000 0.000 0.299 196 H C 0.755 175.957 175.328 -0.210 0.000 1.090 196 H CA 2.142 57.759 56.048 -0.720 0.000 1.332 196 H CB 0.031 29.556 29.762 -0.397 0.000 1.386 196 H HN 0.636 nan 8.280 nan 0.000 0.516 197 S N -2.305 113.239 115.700 -0.260 0.000 2.651 197 S HA 0.334 4.804 4.470 -0.000 0.000 0.279 197 S C -2.400 172.216 174.600 0.027 0.000 1.148 197 S CA -1.162 56.987 58.200 -0.085 0.000 0.837 197 S CB 2.119 65.310 63.200 -0.015 0.000 1.138 197 S HN -0.063 nan 8.310 nan 0.000 0.478 198 P HA 0.046 nan 4.420 nan 0.000 0.226 198 P C 0.335 177.710 177.300 0.125 0.000 1.153 198 P CA 1.076 64.231 63.100 0.092 0.000 0.777 198 P CB -0.134 31.579 31.700 0.022 0.000 0.794 199 D N -2.022 118.455 120.400 0.129 0.000 2.469 199 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 199 D C -0.153 176.275 176.300 0.213 0.000 1.154 199 D CA -0.316 53.718 54.000 0.058 0.000 0.832 199 D CB -1.199 39.628 40.800 0.044 0.000 1.008 199 D HN 0.238 nan 8.370 nan 0.000 0.506 200 N N 1.199 120.068 118.700 0.282 0.000 2.454 200 N HA 0.163 4.903 4.740 -0.000 0.000 0.260 200 N C 0.330 176.050 175.510 0.351 0.000 1.218 200 N CA -0.393 52.796 53.050 0.231 0.000 0.904 200 N CB 1.667 40.173 38.487 0.031 0.000 1.065 200 N HN 0.015 nan 8.380 nan 0.000 0.462 201 V N -0.587 119.517 119.914 0.316 0.000 2.919 201 V HA 0.725 4.845 4.120 -0.000 0.000 0.316 201 V C 0.331 176.581 176.094 0.259 0.000 1.077 201 V CA -1.047 61.457 62.300 0.339 0.000 0.977 201 V CB 1.319 33.389 31.823 0.412 0.000 1.039 201 V HN 0.581 nan 8.190 nan 0.000 0.441 202 V N 0.645 120.689 119.914 0.217 0.000 2.881 202 V HA 0.914 5.034 4.120 -0.000 0.000 0.316 202 V C -0.384 175.788 176.094 0.130 0.000 1.070 202 V CA -0.712 61.686 62.300 0.164 0.000 0.976 202 V CB 1.697 33.558 31.823 0.063 0.000 1.038 202 V HN 0.866 nan 8.190 nan 0.000 0.446 203 V N 3.591 123.587 119.914 0.137 0.000 2.444 203 V HA 0.430 4.549 4.120 -0.000 0.000 0.294 203 V C -1.091 175.012 176.094 0.016 0.000 1.022 203 V CA -0.428 61.896 62.300 0.041 0.000 0.850 203 V CB 1.281 33.130 31.823 0.043 0.000 0.992 203 V HN 0.910 nan 8.190 nan 0.000 0.426 204 Y N 5.027 125.148 120.300 -0.299 0.000 2.360 204 Y HA 0.675 5.225 4.550 -0.000 0.000 0.337 204 Y C -0.875 174.845 175.900 -0.301 0.000 1.039 204 Y CA -1.832 56.105 58.100 -0.273 0.000 1.109 204 Y CB 1.608 39.838 38.460 -0.384 0.000 1.201 204 Y HN 0.549 nan 8.280 nan 0.000 0.458 205 F N 8.204 127.838 119.950 -0.526 0.000 2.311 205 F HA 0.350 4.877 4.527 -0.000 0.000 0.371 205 F C -1.576 173.752 175.800 -0.786 0.000 1.083 205 F CA -1.994 55.736 58.000 -0.450 0.000 1.113 205 F CB 1.145 40.000 39.000 -0.240 0.000 1.349 205 F HN 0.449 nan 8.300 nan 0.000 0.470 206 P HA -0.230 nan 4.420 nan 0.000 0.216 206 P C 1.676 178.877 177.300 -0.165 0.000 1.150 206 P CA 1.795 64.627 63.100 -0.446 0.000 0.837 206 P CB 0.162 31.819 31.700 -0.071 0.000 0.786 207 K N 1.165 121.517 120.400 -0.081 0.000 2.026 207 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 207 K C 1.592 178.175 176.600 -0.028 0.000 1.048 207 K CA 1.314 57.588 56.287 -0.021 0.000 0.929 207 K CB -0.892 31.615 32.500 0.011 0.000 0.713 207 K HN 0.263 nan 8.250 nan 0.000 0.439 216 L N 1.439 122.666 121.223 0.006 0.000 2.296 216 L HA 0.555 4.895 4.340 -0.000 0.000 0.286 216 L C -1.188 175.834 176.870 0.254 0.000 1.023 216 L CA -0.788 54.106 54.840 0.090 0.000 0.812 216 L CB 1.407 43.442 42.059 -0.040 0.000 1.223 216 L HN 0.219 nan 8.230 nan 0.000 0.421 217 L N 4.517 125.885 121.223 0.242 0.000 2.319 217 L HA 0.484 4.824 4.340 -0.000 0.000 0.281 217 L C -1.063 175.906 176.870 0.166 0.000 1.005 217 L CA -0.159 54.798 54.840 0.195 0.000 0.828 217 L CB 0.955 43.030 42.059 0.027 0.000 1.227 217 L HN 0.416 nan 8.230 nan 0.000 0.415 218 F N 4.559 124.568 119.950 0.098 0.000 2.439 218 F HA 0.453 4.980 4.527 -0.000 0.000 0.356 218 F C 1.235 177.066 175.800 0.051 0.000 1.161 218 F CA 0.268 58.314 58.000 0.077 0.000 1.151 218 F CB 1.146 40.214 39.000 0.113 0.000 1.222 218 F HN 0.644 nan 8.300 nan 0.000 0.558 219 G N 3.599 112.242 108.800 -0.261 0.000 2.603 219 G HA2 0.333 4.293 3.960 -0.000 0.000 0.214 219 G HA3 0.333 4.293 3.960 -0.000 0.000 0.214 219 G C 0.855 175.630 174.900 -0.208 0.000 1.140 219 G CA 0.355 45.367 45.100 -0.147 0.000 0.800 219 G HN 1.201 nan 8.290 nan 0.000 0.533 223 I N 3.581 124.266 120.570 0.192 0.000 2.304 223 I HA 0.498 4.667 4.170 -0.000 0.000 0.291 223 I C -0.505 175.696 176.117 0.140 0.000 1.018 223 I CA 0.101 61.490 61.300 0.150 0.000 1.260 223 I CB 1.053 39.078 38.000 0.041 0.000 1.390 223 I HN 0.231 nan 8.210 nan 0.000 0.475 224 K N 8.040 128.504 120.400 0.106 0.000 2.756 224 K HA 0.381 4.701 4.320 -0.000 0.000 0.218 224 K C -2.627 173.951 176.600 -0.038 0.000 1.057 224 K CA -1.436 54.868 56.287 0.029 0.000 1.056 224 K CB 2.232 34.705 32.500 -0.045 0.000 1.235 224 K HN 0.249 nan 8.250 nan 0.000 0.547 230 E N 1.232 121.388 120.200 -0.073 0.000 2.343 230 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 230 E C 0.198 176.742 176.600 -0.093 0.000 0.910 230 E CA -0.537 55.813 56.400 -0.084 0.000 0.757 230 E CB 1.540 31.206 29.700 -0.055 0.000 1.218 230 E HN -0.120 nan 8.360 nan 0.000 0.435 231 L N 2.077 123.219 121.223 -0.135 0.000 2.291 231 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 231 L C 1.382 178.310 176.870 0.097 0.000 1.120 231 L CA 1.246 56.000 54.840 -0.143 0.000 0.799 231 L CB -1.121 40.763 42.059 -0.292 0.000 0.925 231 L HN 1.015 nan 8.230 nan 0.000 0.446 232 G N -0.536 108.308 108.800 0.073 0.000 2.528 232 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.262 232 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.262 232 G C -0.365 174.668 174.900 0.223 0.000 1.200 232 G CA 0.191 45.372 45.100 0.136 0.000 0.951 232 G HN 0.166 nan 8.290 nan 0.000 0.566 233 Y N 1.629 122.040 120.300 0.185 0.000 2.569 233 Y HA 0.498 5.048 4.550 -0.000 0.000 0.332 233 Y C 1.544 177.565 175.900 0.202 0.000 1.120 233 Y CA 0.283 58.479 58.100 0.161 0.000 1.416 233 Y CB 0.200 38.742 38.460 0.138 0.000 1.210 233 Y HN 0.446 nan 8.280 nan 0.000 0.528 234 L N 5.669 126.629 121.223 -0.439 0.000 2.640 234 L HA 0.202 4.542 4.340 -0.000 0.000 0.230 234 L C 2.160 178.720 176.870 -0.518 0.000 1.123 234 L CA 0.483 55.140 54.840 -0.305 0.000 0.900 234 L CB -0.177 41.824 42.059 -0.097 0.000 1.146 234 L HN 0.939 nan 8.230 nan 0.000 0.484 235 G N 0.344 108.415 108.800 -1.215 0.000 2.469 235 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 235 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 235 G C 0.985 175.782 174.900 -0.173 0.000 1.136 235 G CA 1.017 45.753 45.100 -0.607 0.000 0.759 235 G HN 0.328 nan 8.290 nan 0.000 0.562 236 D N 0.200 120.532 120.400 -0.114 0.000 2.395 236 D HA 0.360 5.000 4.640 -0.000 0.000 0.213 236 D C 1.185 177.480 176.300 -0.008 0.000 1.110 236 D CA 0.113 54.164 54.000 0.085 0.000 0.835 236 D CB 0.643 41.654 40.800 0.351 0.000 0.965 236 D HN 0.321 nan 8.370 nan 0.000 0.505 237 A N 1.074 123.856 122.820 -0.064 0.000 2.351 237 A HA 0.271 4.591 4.320 -0.000 0.000 0.257 237 A C 0.413 178.013 177.584 0.028 0.000 1.087 237 A CA -0.293 51.732 52.037 -0.020 0.000 0.798 237 A CB 0.490 19.572 19.000 0.137 0.000 1.033 237 A HN -0.028 nan 8.150 nan 0.000 0.488 238 N N 2.455 121.173 118.700 0.031 0.000 2.898 238 N HA 0.230 4.970 4.740 -0.000 0.000 0.245 238 N C 0.638 176.253 175.510 0.175 0.000 1.185 238 N CA -0.299 52.794 53.050 0.071 0.000 0.879 238 N CB 0.876 39.384 38.487 0.035 0.000 1.157 238 N HN 0.220 nan 8.380 nan 0.000 0.503 239 V N 2.852 122.900 119.914 0.224 0.000 2.407 239 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 239 V C 2.489 178.714 176.094 0.217 0.000 1.055 239 V CA 1.522 64.004 62.300 0.303 0.000 1.049 239 V CB -0.369 31.564 31.823 0.183 0.000 0.662 239 V HN 0.596 nan 8.190 nan 0.000 0.455 240 K N 0.419 120.900 120.400 0.134 0.000 2.074 240 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 240 K C 2.010 178.676 176.600 0.110 0.000 1.048 240 K CA 1.839 58.185 56.287 0.098 0.000 0.926 240 K CB -0.278 32.262 32.500 0.066 0.000 0.713 240 K HN 0.472 nan 8.250 nan 0.000 0.444 241 A N 0.097 122.987 122.820 0.118 0.000 2.123 241 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 241 A C 1.690 179.361 177.584 0.145 0.000 1.152 241 A CA 0.238 52.330 52.037 0.091 0.000 0.728 241 A CB -0.620 18.407 19.000 0.045 0.000 0.814 241 A HN 0.595 nan 8.150 nan 0.000 0.464 242 W N 1.716 123.021 121.300 0.009 0.000 2.335 242 W HA -0.078 4.582 4.660 -0.000 0.000 0.311 242 W C -1.327 175.193 176.519 0.001 0.000 1.213 242 W CA 1.980 59.331 57.345 0.011 0.000 1.274 242 W CB -1.633 27.842 29.460 0.025 0.000 1.148 242 W HN 0.263 nan 8.180 nan 0.000 0.498 243 P HA -0.166 nan 4.420 nan 0.000 0.216 243 P C 1.284 178.651 177.300 0.113 0.000 1.153 243 P CA 2.446 65.633 63.100 0.144 0.000 0.858 243 P CB -0.117 31.626 31.700 0.071 0.000 0.789 244 D N -1.337 119.115 120.400 0.086 0.000 2.144 244 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 244 D C 2.056 178.367 176.300 0.020 0.000 0.978 244 D CA 1.122 55.146 54.000 0.039 0.000 0.833 244 D CB -0.598 40.213 40.800 0.019 0.000 0.961 244 D HN 0.085 nan 8.370 nan 0.000 0.470 245 S N 0.592 116.306 115.700 0.022 0.000 2.355 245 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 245 S C 2.135 176.746 174.600 0.018 0.000 1.031 245 S CA 1.093 59.266 58.200 -0.045 0.000 0.993 245 S CB -0.259 62.864 63.200 -0.129 0.000 0.859 245 S HN 0.353 nan 8.310 nan 0.000 0.453 246 A N 1.816 124.717 122.820 0.135 0.000 1.883 246 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 246 A C 2.097 179.736 177.584 0.092 0.000 1.186 246 A CA 1.795 53.930 52.037 0.163 0.000 0.624 246 A CB -0.602 18.551 19.000 0.256 0.000 0.822 246 A HN 0.379 nan 8.150 nan 0.000 0.444 247 R N -0.498 120.041 120.500 0.066 0.000 2.117 247 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 247 R C 2.305 178.609 176.300 0.006 0.000 1.143 247 R CA 1.690 57.809 56.100 0.031 0.000 0.968 247 R CB -0.243 30.069 30.300 0.020 0.000 0.863 247 R HN 0.539 nan 8.270 nan 0.000 0.444 248 R N -0.113 120.381 120.500 -0.009 0.000 2.237 248 R HA -0.064 4.276 4.340 -0.000 0.000 0.219 248 R C 1.866 178.144 176.300 -0.037 0.000 1.080 248 R CA 0.863 56.933 56.100 -0.050 0.000 0.995 248 R CB -0.122 30.133 30.300 -0.074 0.000 0.875 248 R HN 0.291 nan 8.270 nan 0.000 0.462 249 L N 0.521 121.781 121.223 0.062 0.000 2.395 249 L HA -0.074 4.265 4.340 -0.000 0.000 0.218 249 L C 1.833 178.797 176.870 0.156 0.000 1.130 249 L CA 0.863 55.826 54.840 0.205 0.000 0.826 249 L CB -0.252 41.925 42.059 0.198 0.000 0.941 249 L HN 0.060 nan 8.230 nan 0.000 0.451 250 K N 0.776 121.204 120.400 0.046 0.000 2.362 250 K HA -0.127 4.193 4.320 -0.000 0.000 0.200 250 K C 2.373 178.944 176.600 -0.047 0.000 1.046 250 K CA 1.182 57.480 56.287 0.019 0.000 0.952 250 K CB -0.209 32.295 32.500 0.008 0.000 0.753 250 K HN 0.335 nan 8.250 nan 0.000 0.466 251 K N 1.267 121.573 120.400 -0.156 0.000 2.280 251 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 251 K C 0.883 177.251 176.600 -0.387 0.000 1.047 251 K CA 1.083 57.193 56.287 -0.295 0.000 0.942 251 K CB -0.618 31.626 32.500 -0.426 0.000 0.739 251 K HN -0.012 nan 8.250 nan 0.000 0.457 256 A N 1.135 124.093 122.820 0.229 0.000 2.522 256 A HA 0.216 4.536 4.320 -0.000 0.000 0.256 256 A C 1.382 179.071 177.584 0.176 0.000 1.086 256 A CA 0.291 52.486 52.037 0.263 0.000 0.763 256 A CB 0.479 19.595 19.000 0.195 0.000 1.024 256 A HN 0.285 nan 8.150 nan 0.000 0.502 257 K N 1.545 122.043 120.400 0.164 0.000 2.067 257 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 257 K C 0.530 177.193 176.600 0.104 0.000 1.048 257 K CA 1.263 57.617 56.287 0.111 0.000 0.954 257 K CB -0.034 32.518 32.500 0.087 0.000 0.737 257 K HN 0.854 nan 8.250 nan 0.000 0.444 258 I N -1.194 119.438 120.570 0.104 0.000 2.545 258 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 258 I C -1.212 174.964 176.117 0.099 0.000 1.040 258 I CA -0.876 60.485 61.300 0.101 0.000 1.068 258 I CB 2.173 40.213 38.000 0.068 0.000 1.251 258 I HN -0.332 nan 8.210 nan 0.000 0.424 259 V N 7.605 127.588 119.914 0.114 0.000 2.409 259 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 259 V C -0.203 175.942 176.094 0.085 0.000 1.020 259 V CA -0.359 61.990 62.300 0.082 0.000 0.848 259 V CB 1.287 33.154 31.823 0.073 0.000 0.990 259 V HN 0.599 nan 8.190 nan 0.000 0.430 260 I N 8.444 129.007 120.570 -0.011 0.000 2.321 260 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 260 I C -2.074 173.851 176.117 -0.319 0.000 0.998 260 I CA -1.725 59.538 61.300 -0.061 0.000 1.227 260 I CB 1.711 39.677 38.000 -0.057 0.000 1.368 260 I HN 0.448 nan 8.210 nan 0.000 0.466 261 P HA 0.193 nan 4.420 nan 0.000 0.279 261 P C 0.754 177.900 177.300 -0.257 0.000 1.276 261 P CA -0.479 62.509 63.100 -0.186 0.000 0.801 261 P CB 1.017 32.726 31.700 0.015 0.000 1.127 262 G N -1.077 107.617 108.800 -0.176 0.000 2.484 262 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 262 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 262 G C 0.458 175.148 174.900 -0.349 0.000 1.130 262 G CA 0.586 45.581 45.100 -0.176 0.000 0.784 262 G HN 0.601 nan 8.290 nan 0.000 0.543 263 H N -1.296 117.855 119.070 0.135 0.000 2.894 263 H HA 0.470 5.026 4.556 -0.000 0.000 0.367 263 H C 0.670 176.082 175.328 0.139 0.000 1.144 263 H CA -0.397 55.756 56.048 0.175 0.000 1.180 263 H CB 1.548 31.421 29.762 0.185 0.000 1.758 263 H HN 0.417 nan 8.280 nan 0.000 0.541 264 G N 2.126 111.079 108.800 0.255 0.000 2.698 264 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.233 264 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.233 264 G C -0.083 174.859 174.900 0.070 0.000 1.352 264 G CA -0.005 45.175 45.100 0.134 0.000 0.879 264 G HN 0.889 nan 8.290 nan 0.000 0.567 265 E N -0.082 120.068 120.200 -0.084 0.000 2.398 265 E HA 0.438 4.787 4.350 -0.000 0.000 0.263 265 E C 0.555 177.082 176.600 -0.122 0.000 1.046 265 E CA -0.049 56.154 56.400 -0.328 0.000 0.908 265 E CB 0.358 29.829 29.700 -0.382 0.000 0.963 265 E HN 0.859 nan 8.360 nan 0.000 0.431 296 G N -0.691 108.169 108.800 0.101 0.000 2.509 296 G HA2 0.584 4.543 3.960 -0.000 0.000 0.269 296 G HA3 0.584 4.543 3.960 -0.000 0.000 0.269 296 G C -0.831 174.119 174.900 0.083 0.000 1.416 296 G CA -0.146 45.009 45.100 0.091 0.000 1.052 296 G HN 0.448 nan 8.290 nan 0.000 0.542 297 P HA -0.107 nan 4.420 nan 0.000 0.223 297 P C 1.417 178.750 177.300 0.056 0.000 1.144 297 P CA 1.197 64.340 63.100 0.071 0.000 0.783 297 P CB 0.076 31.817 31.700 0.069 0.000 0.771 298 E N -0.079 120.150 120.200 0.047 0.000 2.265 298 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 298 E C 1.619 178.239 176.600 0.033 0.000 0.996 298 E CA 0.943 57.363 56.400 0.034 0.000 0.832 298 E CB -0.879 28.836 29.700 0.025 0.000 0.756 298 E HN 0.184 nan 8.360 nan 0.000 0.491 299 M N 0.910 120.536 119.600 0.044 0.000 2.149 299 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 299 M C 2.437 178.763 176.300 0.044 0.000 1.064 299 M CA 0.950 56.276 55.300 0.043 0.000 1.102 299 M CB -0.863 31.772 32.600 0.059 0.000 1.369 299 M HN 0.047 nan 8.290 nan 0.000 0.408 300 V N 0.945 120.891 119.914 0.053 0.000 2.307 300 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 300 V C 2.173 178.293 176.094 0.044 0.000 1.045 300 V CA 1.594 63.931 62.300 0.062 0.000 1.024 300 V CB -0.903 30.963 31.823 0.072 0.000 0.651 300 V HN 0.502 nan 8.190 nan 0.000 0.449 301 N N 0.247 118.966 118.700 0.031 0.000 2.120 301 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 301 N C 1.868 177.378 175.510 0.000 0.000 1.024 301 N CA 1.359 54.419 53.050 0.016 0.000 0.852 301 N CB -0.168 38.327 38.487 0.014 0.000 1.003 301 N HN 0.538 nan 8.380 nan 0.000 0.424 302 K N 0.503 120.902 120.400 -0.001 0.000 2.057 302 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 302 K C 2.156 178.731 176.600 -0.042 0.000 1.049 302 K CA 1.315 57.591 56.287 -0.019 0.000 0.931 302 K CB -0.220 32.273 32.500 -0.013 0.000 0.714 302 K HN 0.123 nan 8.250 nan 0.000 0.440 303 T N 1.838 116.374 114.554 -0.030 0.000 2.720 303 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 303 T C 1.909 176.540 174.700 -0.115 0.000 1.037 303 T CA 1.266 63.324 62.100 -0.069 0.000 1.144 303 T CB -0.250 68.636 68.868 0.031 0.000 0.864 303 T HN 0.138 nan 8.240 nan 0.000 0.444 304 I N 0.822 121.367 120.570 -0.041 0.000 2.163 304 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 304 I C 2.582 178.657 176.117 -0.069 0.000 1.085 304 I CA 1.296 62.574 61.300 -0.036 0.000 1.347 304 I CB -0.336 37.667 38.000 0.005 0.000 1.044 304 I HN 0.159 nan 8.210 nan 0.000 0.408 305 K N 0.459 120.821 120.400 -0.062 0.000 2.057 305 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 305 K C 2.170 178.712 176.600 -0.097 0.000 1.049 305 K CA 1.196 57.445 56.287 -0.063 0.000 0.931 305 K CB -0.508 31.964 32.500 -0.047 0.000 0.714 305 K HN 0.229 nan 8.250 nan 0.000 0.440 306 V N 1.834 121.668 119.914 -0.134 0.000 2.295 306 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 306 V C 2.566 178.513 176.094 -0.244 0.000 1.049 306 V CA 2.069 64.260 62.300 -0.181 0.000 1.024 306 V CB -0.827 30.867 31.823 -0.214 0.000 0.648 306 V HN 0.326 nan 8.190 nan 0.000 0.447 307 A N -0.394 122.225 122.820 -0.334 0.000 1.877 307 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 307 A C 2.171 179.664 177.584 -0.152 0.000 1.186 307 A CA 1.966 53.790 52.037 -0.356 0.000 0.620 307 A CB -0.512 18.223 19.000 -0.442 0.000 0.822 307 A HN 0.637 nan 8.150 nan 0.000 0.443 308 E N -0.571 119.569 120.200 -0.101 0.000 2.110 308 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 308 E C 2.076 178.645 176.600 -0.052 0.000 0.988 308 E CA 1.309 57.678 56.400 -0.051 0.000 0.804 308 E CB -0.129 29.551 29.700 -0.035 0.000 0.745 308 E HN 0.659 nan 8.360 nan 0.000 0.458 309 K N 0.851 121.209 120.400 -0.069 0.000 2.032 309 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 309 K C 2.121 178.687 176.600 -0.057 0.000 1.048 309 K CA 1.276 57.528 56.287 -0.059 0.000 0.927 309 K CB -0.102 32.358 32.500 -0.066 0.000 0.712 309 K HN 0.083 nan 8.250 nan 0.000 0.441 310 A N 0.432 123.205 122.820 -0.079 0.000 1.902 310 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 310 A C 2.237 179.802 177.584 -0.032 0.000 1.181 310 A CA 1.630 53.628 52.037 -0.064 0.000 0.623 310 A CB -0.689 18.254 19.000 -0.096 0.000 0.818 310 A HN 0.167 nan 8.150 nan 0.000 0.443 311 V N 0.056 119.955 119.914 -0.025 0.000 2.287 311 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 311 V C 2.832 178.922 176.094 -0.005 0.000 1.053 311 V CA 2.125 64.424 62.300 -0.001 0.000 1.027 311 V CB -1.521 30.307 31.823 0.009 0.000 0.646 311 V HN 0.622 nan 8.190 nan 0.000 0.447 312 G N -0.818 107.973 108.800 -0.014 0.000 2.440 312 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 312 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 312 G C 1.487 176.380 174.900 -0.012 0.000 1.154 312 G CA 0.958 46.051 45.100 -0.012 0.000 0.767 312 G HN 0.586 nan 8.290 nan 0.000 0.552 313 E N -0.299 119.891 120.200 -0.017 0.000 2.072 313 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 313 E C 2.396 178.990 176.600 -0.009 0.000 0.982 313 E CA 0.713 57.104 56.400 -0.015 0.000 0.803 313 E CB -0.107 29.580 29.700 -0.021 0.000 0.755 313 E HN 0.411 nan 8.360 nan 0.000 0.453 314 M N 0.061 119.656 119.600 -0.007 0.000 2.561 314 M HA 0.120 4.600 4.480 -0.000 0.000 0.238 314 M C -0.375 175.927 176.300 0.003 0.000 1.131 314 M CA 0.173 55.472 55.300 -0.001 0.000 1.046 314 M CB 0.552 33.153 32.600 0.002 0.000 1.532 314 M HN -0.125 nan 8.290 nan 0.000 0.497 315 R N 0.815 121.316 120.500 0.002 0.000 3.332 315 R HA -0.133 4.206 4.340 -0.000 0.000 0.263 315 R C -0.861 175.444 176.300 0.009 0.000 1.053 315 R CA 0.480 56.583 56.100 0.004 0.000 0.705 315 R CB -2.947 27.355 30.300 0.003 0.000 1.166 315 R HN 0.423 nan 8.270 nan 0.000 0.427 316 L N 0.000 121.231 121.223 0.013 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.852 54.840 0.020 0.000 0.813 316 L CB 0.000 42.077 42.059 0.030 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502