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 2gfj_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.602 176.600 0.003 0.000 1.382 24 E CA 0.000 56.402 56.400 0.003 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 4.462 124.378 119.914 0.003 0.000 2.383 25 V HA 0.388 4.509 4.120 0.002 0.000 0.275 25 V C -1.337 174.760 176.094 0.005 0.000 1.036 25 V CA -1.124 61.178 62.300 0.004 0.000 0.889 25 V CB 0.573 32.399 31.823 0.005 0.000 0.985 25 V HN 0.473 nan 8.190 nan 0.000 0.459 26 P HA 0.380 nan 4.420 nan 0.000 0.274 26 P C -0.324 176.980 177.300 0.007 0.000 1.246 26 P CA -0.662 62.441 63.100 0.005 0.000 0.795 26 P CB 0.903 32.606 31.700 0.005 0.000 1.006 27 L N 1.622 122.849 121.223 0.007 0.000 2.506 27 L HA 0.115 4.456 4.340 0.002 0.000 0.281 27 L C -1.374 175.502 176.870 0.010 0.000 1.228 27 L CA -1.423 53.423 54.840 0.009 0.000 0.850 27 L CB -0.867 41.197 42.059 0.009 0.000 1.110 27 L HN 0.383 nan 8.230 nan 0.000 0.496 28 P HA 0.073 nan 4.420 nan 0.000 0.272 28 P C -0.940 176.369 177.300 0.014 0.000 1.223 28 P CA -0.572 62.536 63.100 0.013 0.000 0.784 28 P CB 0.502 32.212 31.700 0.017 0.000 0.923 29 Q N 0.788 120.595 119.800 0.012 0.000 2.432 29 Q HA 0.146 4.487 4.340 0.002 0.000 0.264 29 Q C 0.322 176.333 176.000 0.017 0.000 1.035 29 Q CA -0.018 55.792 55.803 0.012 0.000 0.908 29 Q CB 0.139 28.882 28.738 0.008 0.000 1.280 29 Q HN 0.428 nan 8.270 nan 0.000 0.455 30 L N 2.130 123.364 121.223 0.018 0.000 2.485 30 L HA 0.083 4.424 4.340 0.002 0.000 0.275 30 L C 0.697 177.581 176.870 0.024 0.000 1.207 30 L CA 0.466 55.322 54.840 0.026 0.000 0.855 30 L CB 0.145 42.219 42.059 0.026 0.000 1.114 30 L HN 0.278 nan 8.230 nan 0.000 0.485 31 R N 2.412 122.935 120.500 0.038 0.000 2.343 31 R HA 0.578 4.919 4.340 0.002 0.000 0.320 31 R C -0.416 175.908 176.300 0.040 0.000 0.956 31 R CA -0.665 55.455 56.100 0.034 0.000 0.836 31 R CB 1.649 31.977 30.300 0.047 0.000 1.151 31 R HN 0.723 nan 8.270 nan 0.000 0.450 32 A N 3.149 125.960 122.820 -0.015 0.000 2.371 32 A HA 0.221 4.542 4.320 0.002 0.000 0.257 32 A C -0.501 177.049 177.584 -0.056 0.000 1.089 32 A CA -0.419 51.557 52.037 -0.100 0.000 0.794 32 A CB 0.014 18.903 19.000 -0.186 0.000 1.029 32 A HN 0.723 nan 8.150 nan 0.000 0.488 33 Y N 0.964 121.269 120.300 0.008 0.000 2.436 33 Y HA 0.484 5.035 4.550 0.001 0.000 0.336 33 Y C 0.747 176.631 175.900 -0.027 0.000 1.049 33 Y CA -0.420 57.677 58.100 -0.005 0.000 1.294 33 Y CB -0.253 38.204 38.460 -0.004 0.000 1.179 33 Y HN 0.599 nan 8.280 nan 0.000 0.520 34 T N 1.856 116.424 114.554 0.023 0.000 2.929 34 T HA 0.757 5.108 4.350 0.002 0.000 0.284 34 T C -0.228 174.410 174.700 -0.104 0.000 1.014 34 T CA -0.535 61.533 62.100 -0.053 0.000 1.051 34 T CB 1.551 70.382 68.868 -0.062 0.000 1.028 34 T HN 1.054 nan 8.240 nan 0.000 0.485 35 V N -1.422 118.384 119.914 -0.181 0.000 3.130 35 V HA 0.607 4.728 4.120 0.002 0.000 0.310 35 V C -0.851 174.991 176.094 -0.420 0.000 1.158 35 V CA -1.341 60.689 62.300 -0.449 0.000 1.029 35 V CB 1.665 33.226 31.823 -0.437 0.000 1.057 35 V HN 0.851 nan 8.190 nan 0.000 0.436 36 D N 1.333 121.332 120.400 -0.669 0.000 2.478 36 D HA 0.305 4.946 4.640 0.002 0.000 0.234 36 D C 1.342 177.574 176.300 -0.113 0.000 1.154 36 D CA 0.904 54.708 54.000 -0.326 0.000 0.874 36 D CB 1.627 42.275 40.800 -0.254 0.000 1.198 36 D HN 0.973 nan 8.370 nan 0.000 0.455 37 A N 2.318 125.127 122.820 -0.018 0.000 1.927 37 A HA -0.257 4.064 4.320 0.002 0.000 0.220 37 A C 2.139 179.793 177.584 0.117 0.000 1.185 37 A CA 2.515 54.576 52.037 0.040 0.000 0.639 37 A CB -0.746 18.272 19.000 0.030 0.000 0.820 37 A HN 0.619 nan 8.150 nan 0.000 0.451 38 S N -1.644 114.164 115.700 0.180 0.000 2.400 38 S HA -0.221 4.251 4.470 0.002 0.000 0.232 38 S C 1.584 176.387 174.600 0.339 0.000 1.025 38 S CA 1.363 59.708 58.200 0.242 0.000 0.993 38 S CB -0.781 62.572 63.200 0.255 0.000 0.808 38 S HN 0.673 nan 8.310 nan 0.000 0.478 39 W N 1.576 122.916 121.300 0.068 0.000 2.421 39 W HA 0.305 4.967 4.660 0.004 0.000 0.270 39 W C 1.514 178.056 176.519 0.039 0.000 1.233 39 W CA -0.055 57.334 57.345 0.074 0.000 1.226 39 W CB -0.630 28.882 29.460 0.087 0.000 1.121 39 W HN 0.319 nan 8.180 nan 0.000 0.579 40 L N 0.011 121.376 121.223 0.236 0.000 2.910 40 L HA 0.220 4.561 4.340 0.002 0.000 0.252 40 L C 0.513 177.398 176.870 0.026 0.000 1.195 40 L CA -0.153 54.749 54.840 0.103 0.000 1.003 40 L CB -0.201 41.902 42.059 0.074 0.000 1.328 40 L HN -0.330 nan 8.230 nan 0.000 0.540 41 Q N 2.119 121.946 119.800 0.044 0.000 2.377 41 Q HA 0.315 4.656 4.340 0.002 0.000 0.249 41 Q C -2.428 173.531 176.000 -0.068 0.000 1.005 41 Q CA -1.925 53.879 55.803 0.003 0.000 0.912 41 Q CB 1.094 29.866 28.738 0.056 0.000 1.223 41 Q HN -0.065 nan 8.270 nan 0.000 0.459 42 P HA 0.048 nan 4.420 nan 0.000 0.267 42 P C -0.939 176.328 177.300 -0.055 0.000 1.200 42 P CA 0.336 63.213 63.100 -0.373 0.000 0.772 42 P CB 0.502 31.947 31.700 -0.424 0.000 0.855 43 M N 0.339 119.989 119.600 0.083 0.000 2.593 43 M HA 0.813 5.294 4.480 0.002 0.000 0.290 43 M C -0.849 175.557 176.300 0.175 0.000 1.244 43 M CA -1.350 54.026 55.300 0.126 0.000 0.857 43 M CB 2.282 34.948 32.600 0.110 0.000 1.738 43 M HN 0.167 nan 8.290 nan 0.000 0.461 44 A N 1.283 124.173 122.820 0.116 0.000 2.406 44 A HA 0.662 4.984 4.320 0.002 0.000 0.243 44 A C -2.469 175.163 177.584 0.080 0.000 1.082 44 A CA -1.181 50.907 52.037 0.084 0.000 0.786 44 A CB -0.884 18.160 19.000 0.073 0.000 1.029 44 A HN 0.634 nan 8.150 nan 0.000 0.495 45 P HA 0.192 nan 4.420 nan 0.000 0.264 45 P C -0.854 176.641 177.300 0.326 0.000 1.193 45 P CA 0.174 63.356 63.100 0.137 0.000 0.763 45 P CB 0.255 31.938 31.700 -0.028 0.000 0.810 46 L N 3.628 125.011 121.223 0.266 0.000 2.298 46 L HA 0.349 4.691 4.340 0.002 0.000 0.284 46 L C -0.010 176.855 176.870 -0.009 0.000 1.013 46 L CA -0.484 54.446 54.840 0.150 0.000 0.824 46 L CB 1.151 43.228 42.059 0.031 0.000 1.221 46 L HN 0.281 nan 8.230 nan 0.000 0.418 47 Q N 3.713 123.289 119.800 -0.373 0.000 2.314 47 Q HA 0.222 4.563 4.340 0.002 0.000 0.258 47 Q C 0.074 175.802 176.000 -0.454 0.000 0.954 47 Q CA -0.146 55.045 55.803 -1.019 0.000 0.890 47 Q CB 0.926 28.766 28.738 -1.497 0.000 1.210 47 Q HN 0.789 nan 8.270 nan 0.000 0.410 48 I N 1.455 121.776 120.570 -0.414 0.000 3.300 48 I HA 0.343 4.514 4.170 0.002 0.000 0.279 48 I C 0.650 176.689 176.117 -0.130 0.000 1.172 48 I CA 0.514 61.726 61.300 -0.147 0.000 1.431 48 I CB -0.643 37.293 38.000 -0.107 0.000 1.240 48 I HN 0.625 nan 8.210 nan 0.000 0.453 49 A N 0.394 123.098 122.820 -0.193 0.000 2.535 49 A HA 0.452 4.774 4.320 0.002 0.000 0.296 49 A C 0.182 177.661 177.584 -0.176 0.000 1.248 49 A CA -0.261 51.704 52.037 -0.121 0.000 0.686 49 A CB 0.396 19.386 19.000 -0.016 0.000 1.315 49 A HN 0.022 nan 8.150 nan 0.000 0.460 50 D N -0.334 120.001 120.400 -0.107 0.000 2.123 50 D HA -0.117 4.525 4.640 0.002 0.000 0.196 50 D C 0.868 176.999 176.300 -0.282 0.000 0.992 50 D CA 2.318 56.190 54.000 -0.213 0.000 0.833 50 D CB -0.128 40.529 40.800 -0.239 0.000 0.954 50 D HN 0.656 nan 8.370 nan 0.000 0.455 51 H N -1.997 117.131 119.070 0.097 0.000 2.755 51 H HA 0.305 4.862 4.556 0.002 0.000 0.273 51 H C -0.316 175.169 175.328 0.261 0.000 1.055 51 H CA 0.060 56.226 56.048 0.198 0.000 1.191 51 H CB 0.792 30.647 29.762 0.156 0.000 1.536 51 H HN -0.166 nan 8.280 nan 0.000 0.529 52 T N 0.713 115.391 114.554 0.207 0.000 2.812 52 T HA 0.286 4.637 4.350 0.002 0.000 0.282 52 T C -1.162 173.494 174.700 -0.073 0.000 0.990 52 T CA -0.637 61.585 62.100 0.204 0.000 0.960 52 T CB 1.004 70.047 68.868 0.291 0.000 0.948 52 T HN 0.178 nan 8.240 nan 0.000 0.438 53 W N 1.810 123.106 121.300 -0.007 0.000 2.883 53 W HA 0.549 5.210 4.660 0.002 0.000 0.335 53 W C -0.204 176.219 176.519 -0.160 0.000 1.083 53 W CA -1.028 56.271 57.345 -0.076 0.000 1.233 53 W CB 1.313 30.729 29.460 -0.074 0.000 1.412 53 W HN 0.422 nan 8.180 nan 0.000 0.490 54 Q N 3.791 123.563 119.800 -0.046 0.000 2.293 54 Q HA 0.343 4.685 4.340 0.002 0.000 0.263 54 Q C -0.020 175.903 176.000 -0.129 0.000 1.002 54 Q CA 0.422 56.069 55.803 -0.259 0.000 0.910 54 Q CB 0.564 28.886 28.738 -0.693 0.000 1.185 54 Q HN 0.622 nan 8.270 nan 0.000 0.401 55 I N 1.021 121.515 120.570 -0.127 0.000 4.147 55 I HA 0.569 4.740 4.170 0.002 0.000 0.329 55 I C 0.682 176.765 176.117 -0.058 0.000 1.424 55 I CA -0.439 60.803 61.300 -0.095 0.000 1.127 55 I CB 0.677 38.600 38.000 -0.127 0.000 1.128 55 I HN 0.529 nan 8.210 nan 0.000 0.417 56 G N 1.721 110.499 108.800 -0.037 0.000 2.928 56 G HA2 0.451 4.412 3.960 0.002 0.000 0.163 56 G HA3 0.451 4.412 3.960 0.002 0.000 0.163 56 G C 0.167 175.176 174.900 0.182 0.000 1.573 56 G CA 0.640 45.789 45.100 0.082 0.000 1.084 56 G HN 0.390 nan 8.290 nan 0.000 0.569 68 D N 0.583 121.072 120.400 0.148 0.000 2.513 68 D HA 0.301 4.942 4.640 0.002 0.000 0.222 68 D C -0.586 175.601 176.300 -0.189 0.000 1.210 68 D CA 0.350 54.344 54.000 -0.011 0.000 0.825 68 D CB 1.055 41.861 40.800 0.011 0.000 1.037 68 D HN 0.043 nan 8.370 nan 0.000 0.506 69 L N 0.453 121.664 121.223 -0.021 0.000 2.438 69 L HA 0.319 4.661 4.340 0.002 0.000 0.270 69 L C -0.094 176.825 176.870 0.081 0.000 0.972 69 L CA -0.548 54.251 54.840 -0.069 0.000 0.831 69 L CB 2.511 44.504 42.059 -0.111 0.000 1.273 69 L HN -0.306 nan 8.230 nan 0.000 0.405 70 T N 2.311 116.929 114.554 0.106 0.000 2.884 70 T HA 0.557 4.908 4.350 0.002 0.000 0.298 70 T C 0.007 174.705 174.700 -0.003 0.000 0.998 70 T CA -0.273 61.882 62.100 0.091 0.000 1.124 70 T CB 1.095 70.052 68.868 0.148 0.000 0.931 70 T HN 0.640 nan 8.240 nan 0.000 0.531 71 A N 4.035 126.795 122.820 -0.100 0.000 2.476 71 A HA 0.608 4.930 4.320 0.002 0.000 0.280 71 A C -0.729 176.747 177.584 -0.180 0.000 1.081 71 A CA -0.708 51.258 52.037 -0.117 0.000 0.753 71 A CB 0.713 19.673 19.000 -0.068 0.000 1.248 71 A HN 0.798 nan 8.150 nan 0.000 0.424 72 L N 2.705 123.786 121.223 -0.236 0.000 2.275 72 L HA 0.507 4.848 4.340 0.002 0.000 0.288 72 L C -0.608 176.172 176.870 -0.150 0.000 1.046 72 L CA -0.814 53.904 54.840 -0.204 0.000 0.805 72 L CB 1.514 43.416 42.059 -0.262 0.000 1.193 72 L HN 0.666 nan 8.230 nan 0.000 0.426 73 L N 4.918 126.108 121.223 -0.054 0.000 2.282 73 L HA 0.504 4.845 4.340 0.002 0.000 0.288 73 L C -0.567 176.340 176.870 0.062 0.000 1.033 73 L CA -0.176 54.641 54.840 -0.038 0.000 0.807 73 L CB 1.700 43.734 42.059 -0.042 0.000 1.209 73 L HN 0.248 nan 8.230 nan 0.000 0.423 74 V N 5.218 125.128 119.914 -0.006 0.000 2.350 74 V HA 0.403 4.525 4.120 0.002 0.000 0.285 74 V C -0.332 175.807 176.094 0.076 0.000 1.014 74 V CA -0.623 61.725 62.300 0.081 0.000 0.831 74 V CB 1.199 33.026 31.823 0.007 0.000 1.000 74 V HN 0.718 nan 8.190 nan 0.000 0.433 75 Q N 3.170 123.070 119.800 0.166 0.000 2.360 75 Q HA 0.470 4.811 4.340 0.002 0.000 0.254 75 Q C 0.377 176.465 176.000 0.146 0.000 0.975 75 Q CA -0.274 55.603 55.803 0.123 0.000 0.912 75 Q CB 1.711 30.527 28.738 0.129 0.000 1.212 75 Q HN 0.896 nan 8.270 nan 0.000 0.452 76 T N -1.314 113.271 114.554 0.052 0.000 2.948 76 T HA 0.408 4.760 4.350 0.002 0.000 0.285 76 T C -1.911 172.802 174.700 0.022 0.000 1.019 76 T CA -2.163 59.938 62.100 0.001 0.000 1.013 76 T CB 1.135 69.988 68.868 -0.024 0.000 1.117 76 T HN 0.181 nan 8.240 nan 0.000 0.533 77 P HA 0.125 nan 4.420 nan 0.000 0.228 77 P C 0.177 177.480 177.300 0.006 0.000 1.151 77 P CA 0.751 63.863 63.100 0.020 0.000 0.770 77 P CB 0.121 31.830 31.700 0.016 0.000 0.786 78 D N -0.332 120.066 120.400 -0.004 0.000 2.891 78 D HA 0.365 5.006 4.640 0.002 0.000 0.312 78 D C 0.703 176.991 176.300 -0.020 0.000 1.354 78 D CA 0.208 54.201 54.000 -0.011 0.000 0.838 78 D CB 0.489 41.283 40.800 -0.010 0.000 1.117 78 D HN 0.036 nan 8.370 nan 0.000 0.473 79 G N 0.442 109.229 108.800 -0.022 0.000 2.663 79 G HA2 0.182 4.143 3.960 0.002 0.000 0.686 79 G HA3 0.182 4.143 3.960 0.002 0.000 0.686 79 G C -0.736 174.137 174.900 -0.044 0.000 1.288 79 G CA -0.517 44.560 45.100 -0.038 0.000 0.836 79 G HN 0.373 nan 8.290 nan 0.000 0.584 80 A N -0.787 121.992 122.820 -0.068 0.000 2.320 80 A HA 0.925 5.246 4.320 0.002 0.000 0.334 80 A C 0.062 177.558 177.584 -0.146 0.000 1.147 80 A CA -0.139 51.847 52.037 -0.085 0.000 0.820 80 A CB 1.835 20.783 19.000 -0.087 0.000 1.218 80 A HN 1.965 nan 8.150 nan 0.000 0.482 81 V N 1.653 121.450 119.914 -0.195 0.000 2.513 81 V HA 0.494 4.615 4.120 0.002 0.000 0.299 81 V C -0.593 175.313 176.094 -0.315 0.000 1.035 81 V CA -0.505 61.588 62.300 -0.344 0.000 0.889 81 V CB 1.261 32.714 31.823 -0.616 0.000 0.988 81 V HN 0.797 nan 8.190 nan 0.000 0.440 82 L N 5.851 126.885 121.223 -0.314 0.000 2.307 82 L HA 0.685 5.027 4.340 0.002 0.000 0.284 82 L C -0.992 175.682 176.870 -0.327 0.000 1.023 82 L CA -0.073 54.605 54.840 -0.268 0.000 0.810 82 L CB 1.371 43.316 42.059 -0.189 0.000 1.231 82 L HN 0.547 nan 8.230 nan 0.000 0.423 83 L N 5.303 126.341 121.223 -0.308 0.000 2.294 83 L HA 0.603 4.944 4.340 0.002 0.000 0.283 83 L C -0.752 176.055 176.870 -0.106 0.000 1.015 83 L CA -0.430 54.260 54.840 -0.250 0.000 0.831 83 L CB 0.963 42.862 42.059 -0.267 0.000 1.217 83 L HN 0.616 nan 8.230 nan 0.000 0.420 84 D N 2.293 122.680 120.400 -0.023 0.000 10.847 84 D HA -0.123 4.519 4.640 0.002 0.000 0.350 84 D C 0.643 176.926 176.300 -0.027 0.000 3.129 84 D CA 1.338 55.353 54.000 0.025 0.000 2.659 84 D CB -0.005 40.876 40.800 0.135 0.000 1.194 84 D HN 0.801 nan 8.370 nan 0.000 0.939 85 G N -0.216 108.573 108.800 -0.017 0.000 3.342 85 G HA2 0.589 4.550 3.960 0.002 0.000 0.252 85 G HA3 0.589 4.550 3.960 0.002 0.000 0.252 85 G C 0.843 175.738 174.900 -0.010 0.000 1.011 85 G CA 1.137 46.222 45.100 -0.025 0.000 0.869 85 G HN 1.267 nan 8.290 nan 0.000 0.514 86 G N 0.682 109.475 108.800 -0.012 0.000 2.498 86 G HA2 -0.229 3.732 3.960 0.002 0.000 0.245 86 G HA3 -0.229 3.732 3.960 0.002 0.000 0.245 86 G C 0.342 175.204 174.900 -0.063 0.000 1.204 86 G CA 0.041 45.120 45.100 -0.035 0.000 0.933 86 G HN 0.250 nan 8.290 nan 0.000 0.574 90 Q N 0.437 120.260 119.800 0.038 0.000 2.444 90 Q HA 0.164 4.506 4.340 0.002 0.000 0.206 90 Q C 1.185 177.209 176.000 0.039 0.000 0.948 90 Q CA 0.698 56.518 55.803 0.029 0.000 0.946 90 Q CB -0.134 28.611 28.738 0.012 0.000 1.027 90 Q HN 0.448 nan 8.270 nan 0.000 0.513 91 M N 0.318 119.948 119.600 0.050 0.000 2.561 91 M HA 0.171 4.652 4.480 0.002 0.000 0.238 91 M C 1.898 178.246 176.300 0.080 0.000 1.131 91 M CA 0.523 55.871 55.300 0.081 0.000 1.046 91 M CB 0.076 32.731 32.600 0.091 0.000 1.532 91 M HN 0.299 nan 8.290 nan 0.000 0.497 92 A N 0.224 123.071 122.820 0.045 0.000 1.883 92 A HA -0.163 4.158 4.320 0.002 0.000 0.217 92 A C 2.302 179.895 177.584 0.015 0.000 1.186 92 A CA 2.283 54.333 52.037 0.021 0.000 0.624 92 A CB -0.712 18.296 19.000 0.014 0.000 0.822 92 A HN 0.420 nan 8.150 nan 0.000 0.444 93 S N -1.463 114.256 115.700 0.032 0.000 2.383 93 S HA -0.138 4.333 4.470 0.002 0.000 0.227 93 S C 1.882 176.502 174.600 0.034 0.000 1.026 93 S CA 1.428 59.641 58.200 0.023 0.000 0.981 93 S CB -0.494 62.723 63.200 0.028 0.000 0.818 93 S HN 0.871 nan 8.310 nan 0.000 0.472 94 H N 1.831 120.890 119.070 -0.018 0.000 2.321 94 H HA 0.037 4.594 4.556 0.003 0.000 0.300 94 H C 1.823 177.131 175.328 -0.034 0.000 1.087 94 H CA 1.602 57.638 56.048 -0.020 0.000 1.319 94 H CB -0.522 29.235 29.762 -0.009 0.000 1.379 94 H HN 0.261 nan 8.280 nan 0.000 0.501 95 L N -0.221 120.891 121.223 -0.185 0.000 2.012 95 L HA -0.205 4.136 4.340 0.002 0.000 0.210 95 L C 2.652 179.399 176.870 -0.204 0.000 1.073 95 L CA 1.347 56.050 54.840 -0.229 0.000 0.748 95 L CB -0.496 41.503 42.059 -0.099 0.000 0.891 95 L HN 0.323 nan 8.230 nan 0.000 0.431 96 L N -0.706 120.438 121.223 -0.131 0.000 2.083 96 L HA -0.212 4.130 4.340 0.002 0.000 0.209 96 L C 2.256 179.052 176.870 -0.125 0.000 1.083 96 L CA 0.959 55.733 54.840 -0.110 0.000 0.752 96 L CB -0.630 41.388 42.059 -0.068 0.000 0.899 96 L HN 0.288 nan 8.230 nan 0.000 0.433 97 D N -0.076 120.245 120.400 -0.131 0.000 2.097 97 D HA -0.161 4.480 4.640 0.002 0.000 0.195 97 D C 1.966 178.163 176.300 -0.171 0.000 0.989 97 D CA 1.057 54.983 54.000 -0.122 0.000 0.827 97 D CB -0.289 40.463 40.800 -0.080 0.000 0.966 97 D HN 0.215 nan 8.370 nan 0.000 0.456 98 N N 0.185 118.723 118.700 -0.269 0.000 2.120 98 N HA -0.064 4.677 4.740 0.002 0.000 0.188 98 N C 1.925 177.291 175.510 -0.240 0.000 1.024 98 N CA 0.604 53.492 53.050 -0.271 0.000 0.852 98 N CB -0.252 38.024 38.487 -0.352 0.000 1.003 98 N HN 0.236 nan 8.380 nan 0.000 0.424 99 M N 0.453 119.923 119.600 -0.216 0.000 2.080 99 M HA -0.190 4.292 4.480 0.002 0.000 0.260 99 M C 2.055 178.248 176.300 -0.177 0.000 1.068 99 M CA 1.497 56.681 55.300 -0.193 0.000 1.109 99 M CB -0.157 32.350 32.600 -0.156 0.000 1.342 99 M HN -0.078 nan 8.290 nan 0.000 0.405 100 K N 0.667 120.979 120.400 -0.147 0.000 2.044 100 K HA -0.127 4.194 4.320 0.002 0.000 0.210 100 K C 1.806 178.324 176.600 -0.137 0.000 1.049 100 K CA 1.853 58.067 56.287 -0.122 0.000 0.927 100 K CB -0.515 31.928 32.500 -0.095 0.000 0.713 100 K HN 0.314 nan 8.250 nan 0.000 0.443 101 A N 0.615 123.342 122.820 -0.154 0.000 2.032 101 A HA -0.168 4.153 4.320 0.002 0.000 0.221 101 A C 1.776 179.223 177.584 -0.228 0.000 1.165 101 A CA 1.543 53.480 52.037 -0.166 0.000 0.645 101 A CB -0.373 18.531 19.000 -0.161 0.000 0.807 101 A HN 0.217 nan 8.150 nan 0.000 0.453 102 R N -1.566 118.762 120.500 -0.286 0.000 2.317 102 R HA 0.156 4.497 4.340 0.002 0.000 0.208 102 R C 1.167 177.316 176.300 -0.251 0.000 0.914 102 R CA 0.730 56.601 56.100 -0.382 0.000 1.060 102 R CB -0.248 29.748 30.300 -0.507 0.000 1.015 102 R HN 0.815 nan 8.270 nan 0.000 0.498 103 G N 1.048 109.742 108.800 -0.178 0.000 2.137 103 G HA2 -0.234 3.727 3.960 0.002 0.000 0.237 103 G HA3 -0.234 3.727 3.960 0.002 0.000 0.237 103 G C -0.057 174.778 174.900 -0.107 0.000 1.002 103 G CA 0.138 45.165 45.100 -0.123 0.000 0.702 103 G HN 0.139 nan 8.290 nan 0.000 0.515 104 V N 2.115 121.954 119.914 -0.124 0.000 2.328 104 V HA 0.629 4.750 4.120 0.002 0.000 0.278 104 V C 1.020 177.058 176.094 -0.095 0.000 1.021 104 V CA 0.011 62.248 62.300 -0.105 0.000 0.838 104 V CB 1.126 32.877 31.823 -0.120 0.000 0.999 104 V HN 0.701 nan 8.190 nan 0.000 0.447 105 T N 3.184 117.692 114.554 -0.075 0.000 2.849 105 T HA 0.335 4.687 4.350 0.002 0.000 0.284 105 T C -1.624 173.037 174.700 -0.065 0.000 1.004 105 T CA -1.724 60.336 62.100 -0.066 0.000 1.021 105 T CB 1.472 70.309 68.868 -0.053 0.000 1.013 105 T HN 0.359 nan 8.240 nan 0.000 0.527 106 P HA -0.118 nan 4.420 nan 0.000 0.216 106 P C 1.628 178.897 177.300 -0.052 0.000 1.154 106 P CA 1.097 64.163 63.100 -0.055 0.000 0.865 106 P CB 0.016 31.689 31.700 -0.046 0.000 0.789 107 R N -0.437 120.035 120.500 -0.045 0.000 2.159 107 R HA -0.148 4.193 4.340 0.002 0.000 0.237 107 R C 1.368 177.639 176.300 -0.048 0.000 1.131 107 R CA 1.466 57.541 56.100 -0.042 0.000 0.982 107 R CB -0.465 29.814 30.300 -0.035 0.000 0.868 107 R HN 0.141 nan 8.270 nan 0.000 0.453 108 D N 0.018 120.386 120.400 -0.054 0.000 2.277 108 D HA -0.075 4.566 4.640 0.002 0.000 0.208 108 D C 0.053 176.312 176.300 -0.068 0.000 0.962 108 D CA 0.375 54.341 54.000 -0.056 0.000 0.865 108 D CB 0.036 40.801 40.800 -0.059 0.000 0.939 108 D HN 0.084 nan 8.370 nan 0.000 0.510 109 L N 1.441 122.618 121.223 -0.076 0.000 2.369 109 L HA 0.130 4.472 4.340 0.002 0.000 0.279 109 L C 1.184 178.000 176.870 -0.091 0.000 1.108 109 L CA 0.280 55.065 54.840 -0.092 0.000 0.852 109 L CB 0.466 42.467 42.059 -0.096 0.000 1.169 109 L HN -0.240 nan 8.230 nan 0.000 0.452 110 R N 3.655 124.091 120.500 -0.106 0.000 2.195 110 R HA 0.331 4.672 4.340 0.002 0.000 0.197 110 R C -0.787 175.436 176.300 -0.128 0.000 0.990 110 R CA -0.060 55.979 56.100 -0.102 0.000 1.048 110 R CB 0.390 30.633 30.300 -0.095 0.000 0.997 110 R HN 0.472 nan 8.270 nan 0.000 0.502 111 L N 0.626 121.743 121.223 -0.177 0.000 2.482 111 L HA 0.478 4.819 4.340 0.002 0.000 0.263 111 L C -1.667 175.040 176.870 -0.272 0.000 0.957 111 L CA -0.534 54.170 54.840 -0.228 0.000 0.836 111 L CB 2.088 43.970 42.059 -0.295 0.000 1.324 111 L HN -0.094 nan 8.230 nan 0.000 0.406 112 I N 5.595 126.021 120.570 -0.239 0.000 2.378 112 I HA 0.467 4.639 4.170 0.002 0.000 0.291 112 I C -0.754 175.192 176.117 -0.285 0.000 0.992 112 I CA -0.514 60.642 61.300 -0.240 0.000 1.154 112 I CB 1.574 39.489 38.000 -0.143 0.000 1.315 112 I HN 0.457 nan 8.210 nan 0.000 0.448 113 L N 6.758 127.746 121.223 -0.392 0.000 2.330 113 L HA 0.668 5.009 4.340 0.002 0.000 0.271 113 L C -0.764 175.996 176.870 -0.184 0.000 1.013 113 L CA -0.830 53.735 54.840 -0.458 0.000 0.816 113 L CB 2.001 43.397 42.059 -1.105 0.000 1.287 113 L HN 0.414 nan 8.230 nan 0.000 0.435 114 L N 0.251 121.506 121.223 0.052 0.000 2.401 114 L HA 0.370 4.711 4.340 0.002 0.000 0.266 114 L C 0.888 177.949 176.870 0.319 0.000 0.991 114 L CA -0.342 54.589 54.840 0.152 0.000 0.818 114 L CB 2.322 44.440 42.059 0.098 0.000 1.321 114 L HN 0.806 nan 8.230 nan 0.000 0.413 115 S N 0.394 116.217 115.700 0.205 0.000 2.335 115 S HA -0.035 4.437 4.470 0.002 0.000 0.216 115 S C 0.470 175.157 174.600 0.145 0.000 1.032 115 S CA 0.797 59.054 58.200 0.096 0.000 1.000 115 S CB -0.321 62.775 63.200 -0.174 0.000 0.928 115 S HN 0.801 nan 8.310 nan 0.000 0.434 116 H N -1.391 117.675 119.070 -0.006 0.000 3.016 116 H HA 0.678 5.235 4.556 0.002 0.000 0.362 116 H C -0.930 174.432 175.328 0.057 0.000 1.233 116 H CA -0.574 55.480 56.048 0.010 0.000 1.124 116 H CB 1.262 31.020 29.762 -0.006 0.000 1.850 116 H HN 0.272 nan 8.280 nan 0.000 0.549 117 A N 2.111 124.996 122.820 0.107 0.000 3.019 117 A HA 0.147 4.468 4.320 0.002 0.000 0.262 117 A C -0.194 177.526 177.584 0.227 0.000 1.509 117 A CA -0.265 51.849 52.037 0.129 0.000 1.159 117 A CB -1.523 17.590 19.000 0.188 0.000 1.042 117 A HN 0.689 nan 8.150 nan 0.000 0.641 118 H N -1.354 117.778 119.070 0.103 0.000 2.488 118 H HA 0.407 4.964 4.556 0.003 0.000 0.347 118 H C 1.608 176.736 175.328 -0.334 0.000 1.174 118 H CA -0.357 55.724 56.048 0.055 0.000 1.307 118 H CB 1.485 31.385 29.762 0.230 0.000 1.517 118 H HN 0.374 nan 8.280 nan 0.000 0.554 119 A N 1.322 124.004 122.820 -0.231 0.000 1.986 119 A HA -0.225 4.097 4.320 0.002 0.000 0.220 119 A C 1.649 179.051 177.584 -0.303 0.000 1.171 119 A CA 1.997 53.771 52.037 -0.438 0.000 0.640 119 A CB -0.393 18.473 19.000 -0.223 0.000 0.811 119 A HN 0.878 nan 8.150 nan 0.000 0.451 120 D N -2.281 117.939 120.400 -0.299 0.000 2.340 120 D HA -0.059 4.582 4.640 0.002 0.000 0.220 120 D C 1.055 176.910 176.300 -0.741 0.000 1.039 120 D CA 0.852 54.627 54.000 -0.374 0.000 0.866 120 D CB -0.441 40.243 40.800 -0.192 0.000 0.913 120 D HN 0.662 nan 8.370 nan 0.000 0.523 121 H N -0.313 118.645 119.070 -0.186 0.000 3.067 121 H HA 0.433 4.990 4.556 0.002 0.000 0.241 121 H C 1.171 176.380 175.328 -0.198 0.000 0.961 121 H CA 0.629 56.550 56.048 -0.210 0.000 1.123 121 H CB 0.530 30.104 29.762 -0.313 0.000 1.448 121 H HN 0.245 nan 8.280 nan 0.000 0.457 122 A N 1.137 123.829 122.820 -0.213 0.000 2.390 122 A HA 0.336 4.657 4.320 0.002 0.000 0.232 122 A C 2.307 179.679 177.584 -0.353 0.000 1.233 122 A CA 0.635 52.530 52.037 -0.236 0.000 0.907 122 A CB -0.387 18.495 19.000 -0.196 0.000 0.967 122 A HN 0.326 nan 8.150 nan 0.000 0.512 123 G N 1.946 110.504 108.800 -0.403 0.000 2.513 123 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 123 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 123 G C -0.147 174.741 174.900 -0.020 0.000 1.160 123 G CA 1.557 46.497 45.100 -0.266 0.000 0.767 123 G HN 0.535 nan 8.290 nan 0.000 0.571 124 P HA 0.205 nan 4.420 nan 0.000 0.257 124 P C 1.561 178.876 177.300 0.025 0.000 1.281 124 P CA -0.069 63.045 63.100 0.023 0.000 0.826 124 P CB 0.554 32.260 31.700 0.010 0.000 1.237 125 V N 1.283 121.215 119.914 0.030 0.000 2.287 125 V HA -0.265 3.856 4.120 0.002 0.000 0.248 125 V C 2.824 178.942 176.094 0.040 0.000 1.053 125 V CA 2.435 64.752 62.300 0.029 0.000 1.027 125 V CB -1.592 30.254 31.823 0.039 0.000 0.646 125 V HN 0.146 nan 8.190 nan 0.000 0.447 126 A N -0.290 122.576 122.820 0.075 0.000 1.892 126 A HA -0.334 3.988 4.320 0.002 0.000 0.218 126 A C 2.315 179.919 177.584 0.033 0.000 1.188 126 A CA 2.353 54.424 52.037 0.057 0.000 0.631 126 A CB -0.606 18.438 19.000 0.072 0.000 0.822 126 A HN 0.659 nan 8.150 nan 0.000 0.447 127 E N -0.296 119.925 120.200 0.035 0.000 2.072 127 E HA -0.144 4.207 4.350 0.002 0.000 0.191 127 E C 1.966 178.568 176.600 0.003 0.000 0.985 127 E CA 0.993 57.404 56.400 0.019 0.000 0.801 127 E CB -0.221 29.493 29.700 0.023 0.000 0.750 127 E HN 0.627 nan 8.360 nan 0.000 0.452 128 L N 0.720 121.942 121.223 -0.002 0.000 2.042 128 L HA -0.212 4.129 4.340 0.002 0.000 0.210 128 L C 2.598 179.454 176.870 -0.024 0.000 1.076 128 L CA 1.457 56.285 54.840 -0.020 0.000 0.749 128 L CB -0.344 41.696 42.059 -0.031 0.000 0.893 128 L HN 0.081 nan 8.230 nan 0.000 0.432 129 K N -0.225 120.165 120.400 -0.016 0.000 2.097 129 K HA -0.147 4.174 4.320 0.002 0.000 0.206 129 K C 2.228 178.818 176.600 -0.016 0.000 1.049 129 K CA 1.135 57.411 56.287 -0.019 0.000 0.933 129 K CB -0.157 32.337 32.500 -0.010 0.000 0.717 129 K HN 0.311 nan 8.250 nan 0.000 0.442 130 R N 0.646 121.141 120.500 -0.009 0.000 2.092 130 R HA -0.051 4.290 4.340 0.002 0.000 0.231 130 R C 2.119 178.411 176.300 -0.014 0.000 1.119 130 R CA 1.118 57.213 56.100 -0.008 0.000 0.970 130 R CB -0.087 30.211 30.300 -0.002 0.000 0.864 130 R HN 0.166 nan 8.270 nan 0.000 0.440 131 R N 0.154 120.644 120.500 -0.017 0.000 2.280 131 R HA 0.034 4.376 4.340 0.002 0.000 0.195 131 R C 0.659 176.942 176.300 -0.029 0.000 0.935 131 R CA 0.800 56.888 56.100 -0.021 0.000 1.033 131 R CB 0.522 30.810 30.300 -0.020 0.000 0.964 131 R HN 0.225 nan 8.270 nan 0.000 0.489 132 T N -5.250 109.284 114.554 -0.033 0.000 2.864 132 T HA 0.364 4.715 4.350 0.002 0.000 0.289 132 T C 1.059 175.735 174.700 -0.040 0.000 1.082 132 T CA -0.589 61.486 62.100 -0.042 0.000 1.009 132 T CB 1.854 70.690 68.868 -0.053 0.000 1.234 132 T HN -0.008 nan 8.240 nan 0.000 0.526 133 G N -0.143 108.630 108.800 -0.045 0.000 2.708 133 G HA2 0.370 4.332 3.960 0.002 0.000 0.210 133 G HA3 0.370 4.332 3.960 0.002 0.000 0.210 133 G C 0.636 175.506 174.900 -0.050 0.000 1.141 133 G CA 0.165 45.238 45.100 -0.044 0.000 0.788 133 G HN 1.193 nan 8.290 nan 0.000 0.531 134 A N 0.286 123.072 122.820 -0.057 0.000 2.401 134 A HA 0.596 4.917 4.320 0.002 0.000 0.259 134 A C 0.337 177.884 177.584 -0.062 0.000 1.103 134 A CA -0.260 51.734 52.037 -0.072 0.000 0.789 134 A CB 0.592 19.541 19.000 -0.085 0.000 1.035 134 A HN 0.310 nan 8.150 nan 0.000 0.491 135 K N 1.145 121.503 120.400 -0.071 0.000 2.118 135 K HA 0.595 4.916 4.320 0.002 0.000 0.254 135 K C -1.054 175.500 176.600 -0.076 0.000 0.961 135 K CA -0.675 55.576 56.287 -0.060 0.000 0.876 135 K CB 2.043 34.513 32.500 -0.051 0.000 1.077 135 K HN 0.404 nan 8.250 nan 0.000 0.440 136 V N 1.609 121.491 119.914 -0.054 0.000 2.483 136 V HA 0.504 4.626 4.120 0.002 0.000 0.295 136 V C -0.552 175.521 176.094 -0.035 0.000 1.035 136 V CA -0.712 61.555 62.300 -0.054 0.000 0.896 136 V CB 1.437 33.247 31.823 -0.022 0.000 0.986 136 V HN 0.898 nan 8.190 nan 0.000 0.447 137 A N 4.045 126.836 122.820 -0.048 0.000 2.318 137 A HA 0.992 5.313 4.320 0.002 0.000 0.317 137 A C -0.232 177.413 177.584 0.102 0.000 1.159 137 A CA -0.062 51.986 52.037 0.017 0.000 0.799 137 A CB 1.410 20.404 19.000 -0.009 0.000 1.194 137 A HN 1.497 nan 8.150 nan 0.000 0.479 138 A N 2.491 125.398 122.820 0.145 0.000 2.610 138 A HA 0.702 5.024 4.320 0.002 0.000 0.291 138 A C -0.529 177.136 177.584 0.136 0.000 1.086 138 A CA -0.678 51.462 52.037 0.173 0.000 0.677 138 A CB 0.805 19.868 19.000 0.105 0.000 1.278 138 A HN 1.336 nan 8.150 nan 0.000 0.414 139 N N 0.578 119.318 118.700 0.067 0.000 2.381 139 N HA 0.451 5.192 4.740 0.002 0.000 0.254 139 N C 1.089 176.585 175.510 -0.024 0.000 1.264 139 N CA 0.216 53.263 53.050 -0.005 0.000 0.942 139 N CB 0.618 38.893 38.487 -0.353 0.000 1.190 139 N HN 0.940 nan 8.380 nan 0.000 0.495 140 A N 0.130 122.948 122.820 -0.003 0.000 1.908 140 A HA -0.188 4.134 4.320 0.002 0.000 0.218 140 A C 1.880 179.443 177.584 -0.034 0.000 1.181 140 A CA 1.279 53.315 52.037 -0.001 0.000 0.627 140 A CB -0.707 18.304 19.000 0.019 0.000 0.818 140 A HN 0.767 nan 8.150 nan 0.000 0.445 141 E N 0.133 120.284 120.200 -0.082 0.000 2.051 141 E HA -0.125 4.226 4.350 0.002 0.000 0.192 141 E C 2.380 178.946 176.600 -0.057 0.000 0.991 141 E CA 1.494 57.841 56.400 -0.088 0.000 0.799 141 E CB -0.451 29.167 29.700 -0.137 0.000 0.748 141 E HN 0.571 nan 8.360 nan 0.000 0.449 142 S N 0.808 116.469 115.700 -0.064 0.000 2.368 142 S HA -0.092 4.379 4.470 0.002 0.000 0.224 142 S C 2.094 176.711 174.600 0.028 0.000 1.029 142 S CA 0.943 59.140 58.200 -0.005 0.000 0.988 142 S CB -0.144 63.058 63.200 0.004 0.000 0.838 142 S HN 0.391 nan 8.310 nan 0.000 0.462 143 A N 1.072 123.903 122.820 0.018 0.000 1.908 143 A HA -0.072 4.249 4.320 0.002 0.000 0.218 143 A C 2.317 179.913 177.584 0.021 0.000 1.181 143 A CA 1.555 53.609 52.037 0.028 0.000 0.627 143 A CB -0.869 18.146 19.000 0.026 0.000 0.818 143 A HN 0.351 nan 8.150 nan 0.000 0.445 144 V N -0.579 119.339 119.914 0.006 0.000 2.358 144 V HA -0.191 3.930 4.120 0.002 0.000 0.246 144 V C 2.468 178.565 176.094 0.005 0.000 1.047 144 V CA 1.868 64.168 62.300 -0.001 0.000 1.035 144 V CB -0.606 31.208 31.823 -0.015 0.000 0.658 144 V HN 0.588 nan 8.190 nan 0.000 0.452 145 L N -0.419 120.817 121.223 0.021 0.000 2.056 145 L HA -0.094 4.248 4.340 0.002 0.000 0.207 145 L C 2.156 179.063 176.870 0.062 0.000 1.078 145 L CA 1.767 56.635 54.840 0.047 0.000 0.749 145 L CB -0.603 41.505 42.059 0.081 0.000 0.901 145 L HN 0.273 nan 8.230 nan 0.000 0.433 146 L N -0.140 121.139 121.223 0.094 0.000 2.083 146 L HA -0.092 4.249 4.340 0.002 0.000 0.209 146 L C 2.434 179.316 176.870 0.020 0.000 1.083 146 L CA 2.001 56.915 54.840 0.124 0.000 0.752 146 L CB -0.891 41.248 42.059 0.133 0.000 0.899 146 L HN 0.287 nan 8.230 nan 0.000 0.433 147 A N 0.017 122.841 122.820 0.006 0.000 2.066 147 A HA -0.143 4.178 4.320 0.002 0.000 0.218 147 A C 2.112 179.667 177.584 -0.047 0.000 1.157 147 A CA 1.270 53.298 52.037 -0.015 0.000 0.670 147 A CB -0.583 18.414 19.000 -0.005 0.000 0.804 147 A HN 0.643 nan 8.150 nan 0.000 0.453 148 R N -1.007 119.455 120.500 -0.064 0.000 2.466 148 R HA 0.348 4.689 4.340 0.002 0.000 0.279 148 R C 0.866 177.056 176.300 -0.185 0.000 0.976 148 R CA 0.468 56.514 56.100 -0.091 0.000 1.081 148 R CB -0.789 29.478 30.300 -0.055 0.000 1.215 148 R HN 0.550 nan 8.270 nan 0.000 0.546 149 G N 0.829 109.436 108.800 -0.321 0.000 2.341 149 G HA2 -0.250 3.711 3.960 0.002 0.000 0.292 149 G HA3 -0.250 3.711 3.960 0.002 0.000 0.292 149 G C 0.898 175.268 174.900 -0.883 0.000 1.021 149 G CA 0.480 45.108 45.100 -0.787 0.000 0.905 149 G HN 0.990 nan 8.290 nan 0.000 0.508 150 G N -1.827 106.720 108.800 -0.422 0.000 2.184 150 G HA2 0.012 3.973 3.960 0.002 0.000 0.264 150 G HA3 0.012 3.973 3.960 0.002 0.000 0.264 150 G C 0.985 175.880 174.900 -0.008 0.000 0.975 150 G CA 1.430 46.512 45.100 -0.030 0.000 0.642 150 G HN 2.441 nan 8.290 nan 0.000 0.536 151 S N -0.318 115.342 115.700 -0.067 0.000 2.600 151 S HA 0.426 4.897 4.470 0.002 0.000 0.265 151 S C 0.565 175.170 174.600 0.007 0.000 1.325 151 S CA 0.951 59.138 58.200 -0.021 0.000 1.002 151 S CB 1.396 64.573 63.200 -0.039 0.000 0.921 151 S HN 1.606 nan 8.310 nan 0.000 0.554 152 D N -0.175 120.235 120.400 0.017 0.000 2.686 152 D HA -0.219 4.422 4.640 0.002 0.000 0.235 152 D C -0.586 175.728 176.300 0.024 0.000 1.160 152 D CA 1.201 55.209 54.000 0.013 0.000 0.645 152 D CB -1.814 38.982 40.800 -0.006 0.000 1.039 152 D HN 0.819 nan 8.370 nan 0.000 0.423 153 D N -0.725 119.718 120.400 0.071 0.000 2.414 153 D HA 0.137 4.778 4.640 0.002 0.000 0.242 153 D C 1.869 178.189 176.300 0.033 0.000 1.129 153 D CA -0.334 53.740 54.000 0.125 0.000 0.885 153 D CB 0.558 41.514 40.800 0.261 0.000 1.198 153 D HN 0.250 nan 8.370 nan 0.000 0.437 154 L N 2.528 123.714 121.223 -0.061 0.000 2.187 154 L HA -0.169 4.173 4.340 0.002 0.000 0.213 154 L C 1.428 178.000 176.870 -0.496 0.000 1.100 154 L CA 0.957 55.603 54.840 -0.323 0.000 0.765 154 L CB -0.491 41.274 42.059 -0.490 0.000 0.904 154 L HN 0.627 nan 8.230 nan 0.000 0.437 155 H N -2.952 116.053 119.070 -0.108 0.000 2.926 155 H HA 0.143 4.700 4.556 0.002 0.000 0.249 155 H C 1.557 176.760 175.328 -0.210 0.000 0.963 155 H CA 0.320 56.202 56.048 -0.276 0.000 1.158 155 H CB 0.326 29.660 29.762 -0.712 0.000 1.445 155 H HN 0.223 nan 8.280 nan 0.000 0.452 156 F N 1.555 121.555 119.950 0.084 0.000 2.749 156 F HA 0.292 4.820 4.527 0.001 0.000 0.300 156 F C 1.625 177.440 175.800 0.025 0.000 1.103 156 F CA 0.556 58.588 58.000 0.054 0.000 1.342 156 F CB 0.370 39.377 39.000 0.012 0.000 1.098 156 F HN 0.185 nan 8.300 nan 0.000 0.586 161 G N 0.934 109.797 108.800 0.104 0.000 2.484 161 G HA2 0.043 4.005 3.960 0.002 0.000 0.218 161 G HA3 0.043 4.005 3.960 0.002 0.000 0.218 161 G C 1.030 175.960 174.900 0.051 0.000 1.130 161 G CA 0.438 45.609 45.100 0.119 0.000 0.784 161 G HN 0.422 nan 8.290 nan 0.000 0.543 162 I N -0.154 120.359 120.570 -0.095 0.000 2.948 162 I HA 0.346 4.518 4.170 0.002 0.000 0.308 162 I C -0.070 175.957 176.117 -0.150 0.000 1.478 162 I CA -0.868 60.168 61.300 -0.440 0.000 0.843 162 I CB 0.661 38.184 38.000 -0.794 0.000 2.100 162 I HN -0.085 nan 8.210 nan 0.000 0.625 163 T N -0.079 114.529 114.554 0.090 0.000 2.899 163 T HA 0.700 5.051 4.350 0.002 0.000 0.284 163 T C -0.408 174.463 174.700 0.284 0.000 1.004 163 T CA -0.172 61.987 62.100 0.100 0.000 1.043 163 T CB 1.572 70.463 68.868 0.038 0.000 1.013 163 T HN 0.552 nan 8.240 nan 0.000 0.518 164 Y N -1.988 118.379 120.300 0.112 0.000 2.670 164 Y HA 0.706 5.257 4.550 0.002 0.000 0.334 164 Y C -3.305 172.641 175.900 0.076 0.000 1.185 164 Y CA -3.314 54.861 58.100 0.125 0.000 1.053 164 Y CB -0.208 38.331 38.460 0.131 0.000 1.298 164 Y HN 0.430 nan 8.280 nan 0.000 0.459 165 P HA 0.104 nan 4.420 nan 0.000 0.263 165 P C -2.403 174.901 177.300 0.007 0.000 1.195 165 P CA -0.290 62.851 63.100 0.068 0.000 0.762 165 P CB 0.274 32.045 31.700 0.117 0.000 0.799 169 N N 0.319 119.033 118.700 0.023 0.000 2.473 169 N HA 0.600 5.341 4.740 0.002 0.000 0.291 169 N C -0.039 175.482 175.510 0.018 0.000 1.083 169 N CA -0.067 52.993 53.050 0.017 0.000 0.951 169 N CB 1.846 40.338 38.487 0.009 0.000 1.164 169 N HN 1.002 nan 8.380 nan 0.000 0.480 170 A N 0.922 123.755 122.820 0.020 0.000 2.363 170 A HA 0.159 4.481 4.320 0.002 0.000 0.270 170 A C 0.301 177.893 177.584 0.014 0.000 1.121 170 A CA -0.409 51.640 52.037 0.020 0.000 0.800 170 A CB 0.326 19.345 19.000 0.032 0.000 1.052 170 A HN 0.773 nan 8.150 nan 0.000 0.493 171 D N 0.460 120.864 120.400 0.006 0.000 2.305 171 D HA 0.040 4.682 4.640 0.002 0.000 0.206 171 D C 0.645 176.951 176.300 0.010 0.000 0.974 171 D CA 0.863 54.864 54.000 0.003 0.000 0.871 171 D CB 0.438 41.232 40.800 -0.010 0.000 0.947 171 D HN 0.604 nan 8.370 nan 0.000 0.516 172 R N 0.755 121.267 120.500 0.020 0.000 2.604 172 R HA 0.308 4.649 4.340 0.002 0.000 0.281 172 R C -1.556 174.779 176.300 0.059 0.000 1.020 172 R CA -0.555 55.566 56.100 0.034 0.000 0.899 172 R CB 1.710 32.028 30.300 0.030 0.000 1.205 172 R HN -0.236 nan 8.270 nan 0.000 0.450 173 I N 5.813 126.422 120.570 0.065 0.000 2.331 173 I HA 0.248 4.419 4.170 0.002 0.000 0.292 173 I C 0.331 176.519 176.117 0.119 0.000 0.998 173 I CA -0.599 60.754 61.300 0.088 0.000 1.267 173 I CB 1.394 39.435 38.000 0.069 0.000 1.386 173 I HN 0.450 nan 8.210 nan 0.000 0.476 174 V N 4.989 125.008 119.914 0.175 0.000 2.630 174 V HA 0.635 4.756 4.120 0.002 0.000 0.305 174 V C 0.052 176.300 176.094 0.257 0.000 1.046 174 V CA -0.888 61.537 62.300 0.207 0.000 0.934 174 V CB 2.200 34.196 31.823 0.288 0.000 1.003 174 V HN 0.544 nan 8.190 nan 0.000 0.451 175 M N 1.818 121.493 119.600 0.125 0.000 2.471 175 M HA 0.448 4.930 4.480 0.002 0.000 0.309 175 M C -0.206 175.841 176.300 -0.421 0.000 1.186 175 M CA -0.448 54.844 55.300 -0.013 0.000 1.008 175 M CB 1.016 33.579 32.600 -0.061 0.000 1.551 175 M HN 0.935 nan 8.290 nan 0.000 0.477 176 D N 0.580 120.330 120.400 -1.084 0.000 2.487 176 D HA 0.268 4.910 4.640 0.002 0.000 0.243 176 D C 1.167 177.109 176.300 -0.596 0.000 1.154 176 D CA 1.878 55.051 54.000 -1.379 0.000 0.876 176 D CB 0.474 40.504 40.800 -1.284 0.000 1.161 176 D HN 0.812 nan 8.370 nan 0.000 0.478 177 G N 3.188 111.687 108.800 -0.501 0.000 2.179 177 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 177 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 177 G C 0.459 175.232 174.900 -0.211 0.000 0.977 177 G CA 0.500 45.395 45.100 -0.341 0.000 0.641 177 G HN 0.644 nan 8.290 nan 0.000 0.533 178 E N 0.347 120.447 120.200 -0.167 0.000 2.398 178 E HA 0.446 4.797 4.350 0.002 0.000 0.263 178 E C 0.897 177.526 176.600 0.047 0.000 1.046 178 E CA 0.027 56.404 56.400 -0.039 0.000 0.908 178 E CB 0.947 30.655 29.700 0.013 0.000 0.963 178 E HN 0.873 nan 8.360 nan 0.000 0.431 179 V N 2.198 122.165 119.914 0.088 0.000 2.630 179 V HA 0.639 4.760 4.120 0.002 0.000 0.305 179 V C -0.288 175.921 176.094 0.192 0.000 1.046 179 V CA -0.680 61.719 62.300 0.165 0.000 0.934 179 V CB 1.287 33.181 31.823 0.118 0.000 1.003 179 V HN 0.561 nan 8.190 nan 0.000 0.451 180 I N 2.579 123.305 120.570 0.259 0.000 2.545 180 I HA 0.534 4.706 4.170 0.002 0.000 0.292 180 I C -0.266 175.980 176.117 0.216 0.000 1.040 180 I CA -0.374 61.036 61.300 0.183 0.000 1.068 180 I CB 2.467 40.531 38.000 0.107 0.000 1.251 180 I HN 0.685 nan 8.210 nan 0.000 0.424 181 T N 5.175 119.810 114.554 0.136 0.000 2.779 181 T HA 0.563 4.914 4.350 0.002 0.000 0.280 181 T C -0.429 174.328 174.700 0.094 0.000 0.987 181 T CA -0.524 61.653 62.100 0.127 0.000 0.966 181 T CB 1.769 70.680 68.868 0.072 0.000 0.933 181 T HN 0.209 nan 8.240 nan 0.000 0.442 182 V N 2.376 122.366 119.914 0.126 0.000 2.483 182 V HA 0.642 4.763 4.120 0.002 0.000 0.297 182 V C 0.976 177.094 176.094 0.040 0.000 1.027 182 V CA -0.526 61.812 62.300 0.063 0.000 0.855 182 V CB 1.309 33.155 31.823 0.039 0.000 0.995 182 V HN 1.184 nan 8.190 nan 0.000 0.424 183 G N 3.598 112.403 108.800 0.008 0.000 2.321 183 G HA2 0.019 3.980 3.960 0.002 0.000 0.287 183 G HA3 0.019 3.980 3.960 0.002 0.000 0.287 183 G C 1.252 176.138 174.900 -0.024 0.000 1.018 183 G CA 0.975 46.070 45.100 -0.009 0.000 0.855 183 G HN 2.354 nan 8.290 nan 0.000 0.507 184 G N -1.511 107.282 108.800 -0.011 0.000 2.212 184 G HA2 -0.303 3.659 3.960 0.002 0.000 0.266 184 G HA3 -0.303 3.659 3.960 0.002 0.000 0.266 184 G C 0.495 175.369 174.900 -0.043 0.000 0.978 184 G CA 0.473 45.560 45.100 -0.021 0.000 0.632 184 G HN 1.329 nan 8.290 nan 0.000 0.537 185 I N 1.632 122.166 120.570 -0.061 0.000 2.352 185 I HA 0.355 4.526 4.170 0.002 0.000 0.290 185 I C 0.502 176.531 176.117 -0.147 0.000 1.036 185 I CA -0.700 60.510 61.300 -0.149 0.000 1.336 185 I CB 1.483 39.342 38.000 -0.234 0.000 1.407 185 I HN -0.134 nan 8.210 nan 0.000 0.497 186 V N 7.575 127.389 119.914 -0.166 0.000 2.383 186 V HA 0.292 4.414 4.120 0.002 0.000 0.275 186 V C -0.268 175.759 176.094 -0.111 0.000 1.036 186 V CA -0.333 61.940 62.300 -0.045 0.000 0.889 186 V CB 0.743 32.580 31.823 0.024 0.000 0.985 186 V HN 0.348 nan 8.190 nan 0.000 0.459 187 F N 2.193 122.240 119.950 0.162 0.000 2.436 187 F HA 0.563 5.092 4.527 0.002 0.000 0.340 187 F C 0.729 176.778 175.800 0.415 0.000 1.113 187 F CA -0.405 57.776 58.000 0.301 0.000 1.022 187 F CB 1.898 40.959 39.000 0.102 0.000 1.128 187 F HN 0.329 nan 8.300 nan 0.000 0.466 188 T N 2.682 117.603 114.554 0.611 0.000 2.779 188 T HA 0.658 5.009 4.350 0.002 0.000 0.280 188 T C -0.271 174.488 174.700 0.098 0.000 0.987 188 T CA -0.654 61.620 62.100 0.290 0.000 0.966 188 T CB 1.387 70.303 68.868 0.081 0.000 0.933 188 T HN 0.690 nan 8.240 nan 0.000 0.442 189 A N 3.488 126.121 122.820 -0.311 0.000 2.328 189 A HA 0.513 4.835 4.320 0.002 0.000 0.284 189 A C -0.232 177.002 177.584 -0.583 0.000 1.160 189 A CA -0.543 51.005 52.037 -0.815 0.000 0.818 189 A CB 0.154 18.698 19.000 -0.760 0.000 1.087 189 A HN 0.948 nan 8.150 nan 0.000 0.504 190 H N 3.237 122.155 119.070 -0.253 0.000 2.762 190 H HA 0.309 4.867 4.556 0.002 0.000 0.310 190 H C -0.796 174.558 175.328 0.044 0.000 1.004 190 H CA -0.527 55.459 56.048 -0.104 0.000 1.267 190 H CB 0.657 30.383 29.762 -0.060 0.000 1.437 190 H HN 0.534 nan 8.280 nan 0.000 0.498 194 A N 0.591 123.348 122.820 -0.105 0.000 2.565 194 A HA 0.640 4.962 4.320 0.002 0.000 0.237 194 A C 1.168 178.597 177.584 -0.258 0.000 1.053 194 A CA 1.485 53.461 52.037 -0.102 0.000 0.755 194 A CB -0.174 18.833 19.000 0.011 0.000 0.980 194 A HN 1.471 nan 8.150 nan 0.000 0.506 195 G N 0.533 109.187 108.800 -0.243 0.000 4.444 195 G HA2 -0.118 3.843 3.960 0.002 0.000 0.158 195 G HA3 -0.118 3.843 3.960 0.002 0.000 0.158 195 G C 0.982 175.751 174.900 -0.218 0.000 1.789 195 G CA 0.852 45.560 45.100 -0.653 0.000 0.886 195 G HN 0.982 nan 8.290 nan 0.000 0.284 196 H N 1.915 120.793 119.070 -0.321 0.000 2.353 196 H HA 0.112 4.669 4.556 0.002 0.000 0.298 196 H C 1.461 176.930 175.328 0.235 0.000 1.103 196 H CA 2.935 59.050 56.048 0.111 0.000 1.293 196 H CB 0.023 29.722 29.762 -0.106 0.000 1.372 196 H HN 0.661 nan 8.280 nan 0.000 0.501 197 T N -4.804 109.768 114.554 0.031 0.000 2.906 197 T HA 0.289 4.640 4.350 0.002 0.000 0.295 197 T C -2.116 172.612 174.700 0.046 0.000 1.075 197 T CA -1.865 60.259 62.100 0.040 0.000 1.005 197 T CB 2.128 70.955 68.868 -0.068 0.000 1.136 197 T HN -0.192 nan 8.240 nan 0.000 0.498 198 P HA 0.045 nan 4.420 nan 0.000 0.216 198 P C 1.418 178.644 177.300 -0.123 0.000 1.150 198 P CA 1.272 64.315 63.100 -0.095 0.000 0.843 198 P CB -0.202 31.364 31.700 -0.223 0.000 0.787 199 G N -1.723 106.996 108.800 -0.135 0.000 3.189 199 G HA2 0.011 3.972 3.960 0.002 0.000 0.225 199 G HA3 0.011 3.972 3.960 0.002 0.000 0.225 199 G C 0.202 174.972 174.900 -0.216 0.000 1.159 199 G CA -0.046 44.917 45.100 -0.229 0.000 0.763 199 G HN 0.116 nan 8.290 nan 0.000 0.549 200 S N 0.980 116.606 115.700 -0.124 0.000 2.810 200 S HA 0.201 4.673 4.470 0.002 0.000 0.329 200 S C 0.223 174.745 174.600 -0.131 0.000 1.231 200 S CA 0.619 58.768 58.200 -0.086 0.000 1.042 200 S CB 0.379 63.521 63.200 -0.096 0.000 0.756 200 S HN 0.277 nan 8.310 nan 0.000 0.504 201 T N 2.928 117.432 114.554 -0.084 0.000 2.881 201 T HA 0.595 4.946 4.350 0.002 0.000 0.290 201 T C -0.271 174.366 174.700 -0.104 0.000 1.000 201 T CA -0.533 61.486 62.100 -0.134 0.000 0.978 201 T CB 1.645 70.375 68.868 -0.231 0.000 0.997 201 T HN 0.668 nan 8.240 nan 0.000 0.443 202 A N 2.723 125.495 122.820 -0.080 0.000 2.301 202 A HA 0.686 5.007 4.320 0.002 0.000 0.298 202 A C -1.190 176.422 177.584 0.047 0.000 1.185 202 A CA -0.624 51.421 52.037 0.013 0.000 0.830 202 A CB 0.356 19.378 19.000 0.036 0.000 1.112 202 A HN 0.869 nan 8.150 nan 0.000 0.508 203 W N 1.266 122.796 121.300 0.383 0.000 2.529 203 W HA 0.538 5.199 4.660 0.002 0.000 0.321 203 W C 0.279 177.187 176.519 0.649 0.000 1.047 203 W CA -0.102 57.572 57.345 0.549 0.000 1.216 203 W CB 2.369 32.169 29.460 0.568 0.000 1.357 203 W HN 0.806 nan 8.180 nan 0.000 0.489 204 T N 0.249 115.324 114.554 0.868 0.000 2.893 204 T HA 0.822 5.173 4.350 0.002 0.000 0.291 204 T C -1.148 173.942 174.700 0.651 0.000 1.028 204 T CA -0.729 61.702 62.100 0.551 0.000 0.995 204 T CB 1.356 70.420 68.868 0.326 0.000 1.051 204 T HN 0.580 nan 8.240 nan 0.000 0.470 205 W N -0.269 121.091 121.300 0.100 0.000 3.066 205 W HA 0.657 5.318 4.660 0.002 0.000 0.330 205 W C -1.716 174.759 176.519 -0.073 0.000 1.253 205 W CA -1.162 56.119 57.345 -0.107 0.000 1.187 205 W CB 0.676 29.849 29.460 -0.479 0.000 1.434 205 W HN 0.621 nan 8.180 nan 0.000 0.572 206 T N 2.632 117.204 114.554 0.031 0.000 2.788 206 T HA 0.200 4.552 4.350 0.002 0.000 0.296 206 T C -0.869 173.854 174.700 0.038 0.000 1.009 206 T CA -0.176 61.908 62.100 -0.028 0.000 0.949 206 T CB 0.908 69.770 68.868 -0.010 0.000 0.946 206 T HN 0.451 nan 8.240 nan 0.000 0.453 207 D N 1.784 122.206 120.400 0.037 0.000 2.539 207 D HA 0.611 5.252 4.640 0.002 0.000 0.280 207 D C 0.213 176.562 176.300 0.082 0.000 1.208 207 D CA -0.209 53.867 54.000 0.128 0.000 1.088 207 D CB 1.504 42.418 40.800 0.189 0.000 1.149 207 D HN 0.556 nan 8.370 nan 0.000 0.596 208 T N -2.007 112.614 114.554 0.112 0.000 2.906 208 T HA 0.753 5.105 4.350 0.002 0.000 0.295 208 T C -0.603 174.109 174.700 0.020 0.000 1.075 208 T CA -1.001 61.133 62.100 0.057 0.000 1.005 208 T CB 2.139 71.048 68.868 0.069 0.000 1.136 208 T HN 0.429 nan 8.240 nan 0.000 0.498 209 R N 1.086 121.586 120.500 -0.001 0.000 2.572 209 R HA 0.366 4.707 4.340 0.002 0.000 0.273 209 R C -0.960 175.330 176.300 -0.017 0.000 1.168 209 R CA -0.424 55.663 56.100 -0.022 0.000 1.021 209 R CB 0.509 30.791 30.300 -0.031 0.000 1.249 209 R HN 0.818 nan 8.270 nan 0.000 0.423 210 N N 2.807 121.496 118.700 -0.019 0.000 2.758 210 N HA -0.193 4.548 4.740 0.002 0.000 0.248 210 N C 0.606 176.112 175.510 -0.006 0.000 1.076 210 N CA 1.698 54.741 53.050 -0.013 0.000 0.696 210 N CB -1.158 37.320 38.487 -0.015 0.000 0.979 210 N HN 1.127 nan 8.380 nan 0.000 0.550 211 G N -1.756 107.044 108.800 -0.000 0.000 2.245 211 G HA2 -0.377 3.585 3.960 0.002 0.000 0.264 211 G HA3 -0.377 3.585 3.960 0.002 0.000 0.264 211 G C 0.063 174.968 174.900 0.007 0.000 0.985 211 G CA 1.060 46.164 45.100 0.006 0.000 0.625 211 G HN 0.395 nan 8.290 nan 0.000 0.536 212 K N 1.386 121.788 120.400 0.003 0.000 2.138 212 K HA 0.516 4.837 4.320 0.002 0.000 0.263 212 K C -2.358 174.245 176.600 0.004 0.000 0.965 212 K CA -2.388 53.900 56.287 0.001 0.000 0.868 212 K CB 1.657 34.154 32.500 -0.005 0.000 1.083 212 K HN 0.129 nan 8.250 nan 0.000 0.443 213 P HA 0.058 nan 4.420 nan 0.000 0.268 213 P C -0.521 176.771 177.300 -0.013 0.000 1.205 213 P CA -0.260 62.840 63.100 0.001 0.000 0.771 213 P CB 0.529 32.229 31.700 -0.001 0.000 0.858 214 V N 4.717 124.617 119.914 -0.024 0.000 2.380 214 V HA 0.279 4.400 4.120 0.002 0.000 0.286 214 V C 0.650 176.685 176.094 -0.099 0.000 1.015 214 V CA -0.662 61.608 62.300 -0.051 0.000 0.834 214 V CB 1.052 32.847 31.823 -0.048 0.000 1.009 214 V HN 0.413 nan 8.190 nan 0.000 0.428 215 R N 4.948 125.390 120.500 -0.098 0.000 2.309 215 R HA 0.428 4.769 4.340 0.002 0.000 0.331 215 R C -0.454 175.718 176.300 -0.214 0.000 1.116 215 R CA -0.003 56.014 56.100 -0.137 0.000 0.970 215 R CB 0.281 30.535 30.300 -0.077 0.000 1.024 215 R HN 0.607 nan 8.270 nan 0.000 0.472 216 I N 2.215 122.532 120.570 -0.421 0.000 2.371 216 I HA 0.200 4.372 4.170 0.002 0.000 0.290 216 I C 0.442 176.248 176.117 -0.519 0.000 1.028 216 I CA -0.212 60.729 61.300 -0.597 0.000 1.345 216 I CB 1.402 38.741 38.000 -1.102 0.000 1.407 216 I HN 0.553 nan 8.210 nan 0.000 0.501 217 A N 6.746 129.411 122.820 -0.258 0.000 2.293 217 A HA 0.327 4.648 4.320 0.002 0.000 0.312 217 A C -0.945 176.678 177.584 0.066 0.000 1.309 217 A CA -0.371 51.620 52.037 -0.075 0.000 0.839 217 A CB 0.192 19.168 19.000 -0.040 0.000 1.155 217 A HN 0.593 nan 8.150 nan 0.000 0.501 218 Y N 3.323 123.662 120.300 0.064 0.000 2.691 218 Y HA 0.493 5.044 4.550 0.002 0.000 0.338 218 Y C 0.457 176.463 175.900 0.178 0.000 1.148 218 Y CA -1.236 56.971 58.100 0.178 0.000 1.430 218 Y CB -0.080 38.638 38.460 0.430 0.000 1.303 218 Y HN 0.756 nan 8.280 nan 0.000 0.499 219 A N 4.495 127.302 122.820 -0.023 0.000 2.331 219 A HA 0.307 4.628 4.320 0.002 0.000 0.283 219 A C 0.012 177.493 177.584 -0.171 0.000 1.142 219 A CA -0.634 51.382 52.037 -0.036 0.000 0.812 219 A CB 0.180 19.260 19.000 0.132 0.000 1.074 219 A HN 0.711 nan 8.150 nan 0.000 0.497 220 D N 1.213 121.543 120.400 -0.116 0.000 2.363 220 D HA 0.221 4.862 4.640 0.002 0.000 0.240 220 D C 0.370 176.666 176.300 -0.007 0.000 1.236 220 D CA 0.424 54.350 54.000 -0.122 0.000 0.927 220 D CB 0.589 41.350 40.800 -0.065 0.000 1.150 220 D HN 0.414 nan 8.370 nan 0.000 0.458 221 S N 0.201 115.851 115.700 -0.083 0.000 2.552 221 S HA 0.176 4.647 4.470 0.002 0.000 0.289 221 S C 0.214 174.777 174.600 -0.062 0.000 1.304 221 S CA -0.262 57.880 58.200 -0.097 0.000 1.063 221 S CB 0.174 63.094 63.200 -0.467 0.000 0.848 221 S HN 0.255 nan 8.310 nan 0.000 0.499 226 A N 1.527 124.296 122.820 -0.086 0.000 3.355 226 A HA 0.637 4.959 4.320 0.002 0.000 0.290 226 A C -2.876 174.236 177.584 -0.788 0.000 0.973 226 A CA -1.321 50.294 52.037 -0.704 0.000 0.933 226 A CB 0.291 19.101 19.000 -0.316 0.000 1.138 226 A HN 0.580 nan 8.150 nan 0.000 0.490 227 P HA 0.202 nan 4.420 nan 0.000 0.263 227 P C 1.024 178.233 177.300 -0.151 0.000 1.247 227 P CA 1.720 64.707 63.100 -0.189 0.000 0.876 227 P CB 0.255 32.008 31.700 0.088 0.000 0.928 228 G N 2.721 111.463 108.800 -0.096 0.000 2.162 228 G HA2 -0.267 3.695 3.960 0.002 0.000 0.260 228 G HA3 -0.267 3.695 3.960 0.002 0.000 0.260 228 G C -0.070 174.853 174.900 0.039 0.000 0.976 228 G CA -0.299 44.777 45.100 -0.039 0.000 0.655 228 G HN 0.389 nan 8.290 nan 0.000 0.533 229 Y N 0.692 120.860 120.300 -0.221 0.000 2.411 229 Y HA 0.414 4.966 4.550 0.002 0.000 0.333 229 Y C 1.011 176.837 175.900 -0.124 0.000 1.186 229 Y CA -1.219 56.737 58.100 -0.240 0.000 1.381 229 Y CB 0.633 38.849 38.460 -0.407 0.000 1.273 229 Y HN 0.346 nan 8.280 nan 0.000 0.546 230 Q N 3.478 123.342 119.800 0.106 0.000 2.293 230 Q HA 0.189 4.530 4.340 0.002 0.000 0.263 230 Q C -0.046 175.987 176.000 0.054 0.000 1.002 230 Q CA -0.061 55.772 55.803 0.049 0.000 0.910 230 Q CB 0.474 29.237 28.738 0.043 0.000 1.185 230 Q HN 0.884 nan 8.270 nan 0.000 0.401 231 L N 2.602 123.808 121.223 -0.028 0.000 2.145 231 L HA 0.032 4.373 4.340 0.002 0.000 0.201 231 L C 0.520 177.376 176.870 -0.023 0.000 1.075 231 L CA 0.602 55.406 54.840 -0.061 0.000 0.773 231 L CB 0.022 41.928 42.059 -0.255 0.000 0.936 231 L HN 0.620 nan 8.230 nan 0.000 0.451 232 Q N -0.050 119.732 119.800 -0.031 0.000 2.230 232 Q HA 0.440 4.782 4.340 0.002 0.000 0.253 232 Q C 0.657 176.662 176.000 0.008 0.000 0.919 232 Q CA 0.060 55.860 55.803 -0.006 0.000 0.908 232 Q CB 1.401 30.129 28.738 -0.018 0.000 1.245 232 Q HN 0.306 nan 8.270 nan 0.000 0.437 233 G N 2.362 111.174 108.800 0.021 0.000 2.283 233 G HA2 -0.296 3.665 3.960 0.002 0.000 0.280 233 G HA3 -0.296 3.665 3.960 0.002 0.000 0.280 233 G C -0.215 174.695 174.900 0.017 0.000 1.029 233 G CA 0.146 45.257 45.100 0.018 0.000 0.840 233 G HN 0.603 nan 8.290 nan 0.000 0.505 234 N N 0.660 119.378 118.700 0.030 0.000 2.405 234 N HA 0.246 4.988 4.740 0.002 0.000 0.260 234 N C -0.259 175.265 175.510 0.023 0.000 1.152 234 N CA -1.711 51.359 53.050 0.034 0.000 0.948 234 N CB 1.366 39.898 38.487 0.074 0.000 1.111 234 N HN 0.129 nan 8.380 nan 0.000 0.485 235 P HA -0.068 nan 4.420 nan 0.000 0.220 235 P C 0.808 178.092 177.300 -0.026 0.000 1.148 235 P CA 0.844 63.935 63.100 -0.015 0.000 0.803 235 P CB 0.528 32.217 31.700 -0.019 0.000 0.782 236 R N -1.942 118.538 120.500 -0.033 0.000 2.240 236 R HA 0.040 4.382 4.340 0.002 0.000 0.203 236 R C 0.361 176.645 176.300 -0.026 0.000 1.011 236 R CA 0.567 56.627 56.100 -0.066 0.000 1.007 236 R CB -0.479 29.742 30.300 -0.131 0.000 0.911 236 R HN 0.251 nan 8.270 nan 0.000 0.468 237 Y N 0.348 120.590 120.300 -0.097 0.000 2.529 237 Y HA 0.325 4.877 4.550 0.002 0.000 0.319 237 Y C -2.164 173.717 175.900 -0.032 0.000 1.063 237 Y CA -3.554 54.516 58.100 -0.050 0.000 1.178 237 Y CB 1.200 39.660 38.460 -0.001 0.000 1.123 237 Y HN -0.108 nan 8.280 nan 0.000 0.625 238 P HA -0.118 nan 4.420 nan 0.000 0.218 238 P C 0.673 177.970 177.300 -0.005 0.000 1.148 238 P CA 1.756 64.828 63.100 -0.048 0.000 0.822 238 P CB 0.291 31.843 31.700 -0.246 0.000 0.784 239 H N -1.543 117.656 119.070 0.215 0.000 2.524 239 H HA 0.206 4.763 4.556 0.002 0.000 0.299 239 H C 1.626 176.975 175.328 0.036 0.000 1.074 239 H CA -0.417 55.714 56.048 0.138 0.000 1.115 239 H CB -0.754 29.098 29.762 0.150 0.000 1.522 239 H HN 0.115 nan 8.280 nan 0.000 0.543 240 L N 0.209 121.372 121.223 -0.101 0.000 1.990 240 L HA -0.207 4.134 4.340 0.002 0.000 0.213 240 L C 1.872 178.729 176.870 -0.022 0.000 1.072 240 L CA 1.568 56.084 54.840 -0.540 0.000 0.755 240 L CB -0.259 41.487 42.059 -0.522 0.000 0.889 240 L HN 0.172 nan 8.230 nan 0.000 0.432 241 I N -0.078 120.550 120.570 0.098 0.000 2.151 241 I HA -0.359 3.812 4.170 0.002 0.000 0.243 241 I C 2.625 178.803 176.117 0.101 0.000 1.080 241 I CA 2.010 63.428 61.300 0.196 0.000 1.339 241 I CB -0.518 37.601 38.000 0.199 0.000 1.039 241 I HN 0.472 nan 8.210 nan 0.000 0.409 242 E N 0.959 121.206 120.200 0.079 0.000 2.110 242 E HA -0.274 4.077 4.350 0.002 0.000 0.193 242 E C 1.611 178.200 176.600 -0.019 0.000 0.988 242 E CA 1.654 58.072 56.400 0.029 0.000 0.804 242 E CB 0.038 29.748 29.700 0.016 0.000 0.745 242 E HN 0.418 nan 8.360 nan 0.000 0.458 243 D N -0.371 120.031 120.400 0.002 0.000 2.097 243 D HA -0.146 4.496 4.640 0.002 0.000 0.197 243 D C 1.665 177.818 176.300 -0.244 0.000 0.984 243 D CA 1.002 54.969 54.000 -0.054 0.000 0.826 243 D CB -0.478 40.353 40.800 0.053 0.000 0.973 243 D HN 0.297 nan 8.370 nan 0.000 0.460 244 Y N 1.354 121.388 120.300 -0.444 0.000 2.128 244 Y HA -0.170 4.381 4.550 0.002 0.000 0.284 244 Y C 2.535 177.667 175.900 -1.279 0.000 1.154 244 Y CA 1.327 58.877 58.100 -0.916 0.000 1.149 244 Y CB 0.029 37.771 38.460 -1.197 0.000 0.976 244 Y HN -0.097 nan 8.280 nan 0.000 0.505 245 R N -0.177 119.989 120.500 -0.556 0.000 2.091 245 R HA -0.205 4.136 4.340 0.002 0.000 0.238 245 R C 2.311 178.488 176.300 -0.205 0.000 1.136 245 R CA 1.603 57.548 56.100 -0.258 0.000 0.959 245 R CB -0.657 29.636 30.300 -0.012 0.000 0.856 245 R HN 0.348 nan 8.270 nan 0.000 0.437 246 R N 0.649 121.034 120.500 -0.192 0.000 2.096 246 R HA -0.082 4.259 4.340 0.002 0.000 0.235 246 R C 2.226 178.431 176.300 -0.158 0.000 1.127 246 R CA 1.809 57.835 56.100 -0.124 0.000 0.968 246 R CB -0.024 30.223 30.300 -0.088 0.000 0.861 246 R HN 0.076 nan 8.270 nan 0.000 0.440 247 S N 0.111 115.625 115.700 -0.309 0.000 2.383 247 S HA -0.073 4.398 4.470 0.002 0.000 0.227 247 S C 1.455 175.931 174.600 -0.206 0.000 1.026 247 S CA 1.026 59.046 58.200 -0.300 0.000 0.981 247 S CB -0.249 62.681 63.200 -0.450 0.000 0.818 247 S HN 0.238 nan 8.310 nan 0.000 0.472 248 F N 2.153 122.025 119.950 -0.131 0.000 2.091 248 F HA -0.113 4.415 4.527 0.002 0.000 0.299 248 F C 2.605 178.352 175.800 -0.090 0.000 1.103 248 F CA 0.472 58.394 58.000 -0.130 0.000 1.228 248 F CB -1.402 37.521 39.000 -0.128 0.000 0.984 248 F HN 0.199 nan 8.300 nan 0.000 0.477 249 A N -0.640 122.238 122.820 0.097 0.000 1.930 249 A HA -0.128 4.194 4.320 0.002 0.000 0.217 249 A C 2.265 179.859 177.584 0.017 0.000 1.175 249 A CA 2.025 54.091 52.037 0.049 0.000 0.627 249 A CB -1.275 17.743 19.000 0.030 0.000 0.815 249 A HN 0.364 nan 8.150 nan 0.000 0.443 250 T N -0.334 114.218 114.554 -0.003 0.000 2.708 250 T HA -0.117 4.235 4.350 0.002 0.000 0.266 250 T C 1.893 176.582 174.700 -0.017 0.000 1.037 250 T CA 1.643 63.737 62.100 -0.009 0.000 1.146 250 T CB -0.373 68.488 68.868 -0.011 0.000 0.865 250 T HN 0.149 nan 8.240 nan 0.000 0.435 251 V N 1.458 121.372 119.914 -0.000 0.000 2.295 251 V HA -0.153 3.969 4.120 0.002 0.000 0.246 251 V C 2.606 178.714 176.094 0.024 0.000 1.049 251 V CA 1.754 64.066 62.300 0.020 0.000 1.024 251 V CB -0.600 31.253 31.823 0.051 0.000 0.648 251 V HN 0.370 nan 8.190 nan 0.000 0.447 252 R N 0.462 120.977 120.500 0.026 0.000 2.105 252 R HA -0.168 4.173 4.340 0.002 0.000 0.239 252 R C 1.900 178.203 176.300 0.005 0.000 1.135 252 R CA 1.801 57.913 56.100 0.020 0.000 0.967 252 R CB -0.308 30.004 30.300 0.020 0.000 0.861 252 R HN 0.500 nan 8.270 nan 0.000 0.442 253 A N 0.566 123.382 122.820 -0.006 0.000 2.275 253 A HA 0.226 4.547 4.320 0.002 0.000 0.212 253 A C 0.658 178.216 177.584 -0.044 0.000 1.201 253 A CA -0.279 51.748 52.037 -0.016 0.000 0.843 253 A CB 0.010 19.005 19.000 -0.008 0.000 0.873 253 A HN 0.189 nan 8.150 nan 0.000 0.492 254 L N 1.443 122.620 121.223 -0.077 0.000 2.467 254 L HA 0.187 4.528 4.340 0.002 0.000 0.270 254 L C -1.863 174.954 176.870 -0.088 0.000 1.205 254 L CA -1.576 53.172 54.840 -0.154 0.000 0.828 254 L CB 0.084 42.025 42.059 -0.197 0.000 1.101 254 L HN 0.147 nan 8.230 nan 0.000 0.479 255 P HA -0.002 nan 4.420 nan 0.000 0.271 255 P C -0.646 176.619 177.300 -0.058 0.000 1.226 255 P CA -0.181 62.894 63.100 -0.042 0.000 0.765 255 P CB 0.715 32.408 31.700 -0.011 0.000 0.835 256 c N 4.219 122.792 118.600 -0.045 0.000 3.253 256 c HA 0.121 4.692 4.570 0.002 0.000 0.230 256 c C 1.185 175.257 174.090 -0.030 0.000 1.124 256 c CA -0.451 55.852 56.329 -0.042 0.000 1.143 256 c CB -0.897 41.601 42.510 -0.020 0.000 1.794 256 c HN 0.535 nan 8.230 nan 0.000 0.617 257 D N 0.771 121.146 120.400 -0.043 0.000 2.144 257 D HA 0.013 4.654 4.640 0.002 0.000 0.200 257 D C 0.694 176.986 176.300 -0.014 0.000 0.978 257 D CA 1.496 55.477 54.000 -0.030 0.000 0.833 257 D CB 0.472 41.248 40.800 -0.039 0.000 0.961 257 D HN 0.417 nan 8.370 nan 0.000 0.470 258 V N 1.304 121.208 119.914 -0.018 0.000 2.623 258 V HA 0.244 4.365 4.120 0.002 0.000 0.304 258 V C -0.678 175.446 176.094 0.051 0.000 1.054 258 V CA -0.993 61.336 62.300 0.048 0.000 0.882 258 V CB 2.603 34.473 31.823 0.079 0.000 1.002 258 V HN -0.081 nan 8.190 nan 0.000 0.424 259 L N 6.320 127.620 121.223 0.130 0.000 2.309 259 L HA 0.797 5.138 4.340 0.002 0.000 0.282 259 L C -0.973 176.019 176.870 0.203 0.000 1.036 259 L CA 0.310 55.218 54.840 0.113 0.000 0.806 259 L CB 1.235 43.340 42.059 0.077 0.000 1.220 259 L HN 0.565 nan 8.230 nan 0.000 0.429 260 L N 3.437 124.712 121.223 0.088 0.000 2.333 260 L HA 0.848 5.190 4.340 0.002 0.000 0.263 260 L C -0.284 176.654 176.870 0.115 0.000 1.014 260 L CA -0.295 54.549 54.840 0.006 0.000 0.820 260 L CB 2.548 44.531 42.059 -0.127 0.000 1.352 260 L HN 0.790 nan 8.230 nan 0.000 0.421 261 T N -2.832 111.756 114.554 0.056 0.000 2.896 261 T HA 0.473 4.824 4.350 0.002 0.000 0.297 261 T C -2.522 172.233 174.700 0.091 0.000 1.108 261 T CA -1.861 60.212 62.100 -0.046 0.000 1.004 261 T CB 2.075 70.793 68.868 -0.251 0.000 1.159 261 T HN 0.205 nan 8.240 nan 0.000 0.499 262 P HA -0.095 nan 4.420 nan 0.000 0.216 262 P C 0.235 177.414 177.300 -0.202 0.000 1.153 262 P CA 1.182 64.208 63.100 -0.124 0.000 0.858 262 P CB -0.051 31.277 31.700 -0.620 0.000 0.789 263 H N -1.071 117.978 119.070 -0.034 0.000 2.690 263 H HA 0.139 4.697 4.556 0.002 0.000 0.289 263 H C -1.440 173.821 175.328 -0.113 0.000 1.089 263 H CA -1.834 54.144 56.048 -0.116 0.000 1.299 263 H CB 0.941 30.640 29.762 -0.104 0.000 1.405 263 H HN 0.158 nan 8.280 nan 0.000 0.463 264 P HA -0.115 nan 4.420 nan 0.000 0.220 264 P C 1.657 178.918 177.300 -0.066 0.000 1.148 264 P CA 0.902 63.887 63.100 -0.191 0.000 0.803 264 P CB 0.130 31.434 31.700 -0.660 0.000 0.782 265 G N 1.121 109.902 108.800 -0.031 0.000 2.469 265 G HA2 -0.294 3.668 3.960 0.002 0.000 0.220 265 G HA3 -0.294 3.668 3.960 0.002 0.000 0.220 265 G C 1.827 176.753 174.900 0.043 0.000 1.136 265 G CA 1.093 46.204 45.100 0.019 0.000 0.759 265 G HN 0.368 nan 8.290 nan 0.000 0.562 266 A N 0.807 123.661 122.820 0.056 0.000 2.024 266 A HA 0.009 4.330 4.320 0.002 0.000 0.220 266 A C 2.424 180.018 177.584 0.017 0.000 1.164 266 A CA 2.374 54.460 52.037 0.083 0.000 0.643 266 A CB -0.380 18.698 19.000 0.130 0.000 0.806 266 A HN 0.868 nan 8.150 nan 0.000 0.451 267 S N -2.426 113.249 115.700 -0.041 0.000 2.602 267 S HA 0.282 4.754 4.470 0.002 0.000 0.240 267 S C 0.363 175.001 174.600 0.064 0.000 0.992 267 S CA 0.262 58.447 58.200 -0.025 0.000 0.971 267 S CB -0.385 62.785 63.200 -0.049 0.000 0.855 267 S HN 0.528 nan 8.310 nan 0.000 0.481 268 N N -0.192 118.531 118.700 0.038 0.000 2.782 268 N HA -0.135 4.606 4.740 0.002 0.000 0.251 268 N C -1.027 174.444 175.510 -0.065 0.000 1.101 268 N CA 0.843 53.883 53.050 -0.017 0.000 0.764 268 N CB -1.812 36.643 38.487 -0.054 0.000 1.122 268 N HN 0.693 nan 8.380 nan 0.000 0.561 269 W N 0.549 121.756 121.300 -0.156 0.000 2.202 269 W HA 0.348 5.008 4.660 0.001 0.000 0.332 269 W C 0.564 176.933 176.519 -0.250 0.000 1.263 269 W CA 0.130 57.346 57.345 -0.215 0.000 1.223 269 W CB 0.604 29.855 29.460 -0.349 0.000 1.128 269 W HN 0.003 nan 8.180 nan 0.000 0.573 270 D N 2.215 122.653 120.400 0.063 0.000 2.378 270 D HA 0.088 4.729 4.640 0.002 0.000 0.265 270 D C 0.367 176.785 176.300 0.197 0.000 1.229 270 D CA -0.527 53.504 54.000 0.052 0.000 0.914 270 D CB 0.075 40.894 40.800 0.031 0.000 1.140 270 D HN 0.215 nan 8.370 nan 0.000 0.516 271 Y N 1.616 122.044 120.300 0.213 0.000 2.256 271 Y HA -0.099 4.452 4.550 0.002 0.000 0.288 271 Y C 2.360 178.340 175.900 0.134 0.000 1.155 271 Y CA 1.218 59.430 58.100 0.187 0.000 1.203 271 Y CB -0.722 37.810 38.460 0.121 0.000 0.980 271 Y HN 0.514 nan 8.280 nan 0.000 0.530 272 A N -0.469 122.502 122.820 0.252 0.000 2.167 272 A HA 0.235 4.556 4.320 0.002 0.000 0.214 272 A C 2.147 179.808 177.584 0.128 0.000 1.151 272 A CA 0.865 53.002 52.037 0.167 0.000 0.735 272 A CB -0.753 18.326 19.000 0.131 0.000 0.802 272 A HN 0.271 nan 8.150 nan 0.000 0.467 273 A N -0.873 122.024 122.820 0.128 0.000 2.327 273 A HA 0.449 4.770 4.320 0.002 0.000 0.228 273 A C 1.808 179.442 177.584 0.084 0.000 1.275 273 A CA 1.092 53.180 52.037 0.085 0.000 0.875 273 A CB -1.329 17.704 19.000 0.056 0.000 0.925 273 A HN 1.578 nan 8.150 nan 0.000 0.493 274 G N 0.398 109.264 108.800 0.111 0.000 2.699 274 G HA2 -0.339 3.623 3.960 0.002 0.000 0.351 274 G HA3 -0.339 3.623 3.960 0.002 0.000 0.351 274 G C 1.671 176.620 174.900 0.083 0.000 1.191 274 G CA 1.791 46.950 45.100 0.099 0.000 0.953 274 G HN 1.506 nan 8.290 nan 0.000 0.557 275 A N -0.487 122.363 122.820 0.049 0.000 1.978 275 A HA 0.175 4.496 4.320 0.002 0.000 0.220 275 A C 1.891 179.477 177.584 0.003 0.000 1.170 275 A CA 2.332 54.385 52.037 0.025 0.000 0.636 275 A CB -0.175 18.833 19.000 0.014 0.000 0.810 275 A HN 0.540 nan 8.150 nan 0.000 0.448 290 G N 0.060 108.494 108.800 -0.610 0.000 3.393 290 G HA2 0.466 4.427 3.960 0.002 0.000 0.255 290 G HA3 0.466 4.427 3.960 0.002 0.000 0.255 290 G C 1.197 175.618 174.900 -0.798 0.000 1.097 290 G CA 1.280 45.460 45.100 -1.532 0.000 0.780 290 G HN 1.062 nan 8.290 nan 0.000 0.540 291 A N 1.661 124.222 122.820 -0.432 0.000 1.892 291 A HA -0.083 4.238 4.320 0.002 0.000 0.218 291 A C 2.077 179.503 177.584 -0.264 0.000 1.188 291 A CA 1.558 53.433 52.037 -0.270 0.000 0.631 291 A CB -0.190 18.710 19.000 -0.167 0.000 0.822 291 A HN 0.350 nan 8.150 nan 0.000 0.447 292 K N -0.285 119.943 120.400 -0.286 0.000 2.387 292 K HA 0.416 4.738 4.320 0.002 0.000 0.198 292 K C 0.467 176.929 176.600 -0.229 0.000 1.022 292 K CA 0.202 56.365 56.287 -0.206 0.000 1.128 292 K CB 0.102 32.512 32.500 -0.150 0.000 0.853 292 K HN 0.425 nan 8.250 nan 0.000 0.523 293 A N 1.904 124.496 122.820 -0.381 0.000 2.567 293 A HA 0.020 4.341 4.320 0.002 0.000 0.240 293 A C 0.357 177.862 177.584 -0.130 0.000 1.053 293 A CA 0.024 51.857 52.037 -0.340 0.000 0.755 293 A CB -0.138 18.535 19.000 -0.544 0.000 0.978 293 A HN 0.278 nan 8.150 nan 0.000 0.507 294 L N 2.143 123.339 121.223 -0.045 0.000 2.483 294 L HA 0.175 4.517 4.340 0.002 0.000 0.275 294 L C 1.504 178.391 176.870 0.029 0.000 1.220 294 L CA -0.061 54.785 54.840 0.010 0.000 0.833 294 L CB 0.144 42.242 42.059 0.066 0.000 1.102 294 L HN 0.929 nan 8.230 nan 0.000 0.490 295 T N -2.435 112.140 114.554 0.035 0.000 2.860 295 T HA 0.059 4.411 4.350 0.002 0.000 0.299 295 T C 1.269 176.025 174.700 0.094 0.000 1.045 295 T CA -0.924 61.204 62.100 0.045 0.000 1.071 295 T CB 0.954 69.838 68.868 0.027 0.000 0.985 295 T HN 0.666 nan 8.240 nan 0.000 0.537 296 c N 1.201 119.855 118.600 0.091 0.000 2.401 296 c HA -0.080 4.491 4.570 0.002 0.000 0.276 296 c C 2.889 177.052 174.090 0.122 0.000 1.233 296 c CA 0.790 57.203 56.329 0.140 0.000 1.753 296 c CB -1.219 41.340 42.510 0.082 0.000 2.029 296 c HN 1.016 nan 8.230 nan 0.000 0.478 297 K N 0.930 121.367 120.400 0.062 0.000 2.044 297 K HA -0.199 4.123 4.320 0.002 0.000 0.210 297 K C 2.216 178.834 176.600 0.030 0.000 1.049 297 K CA 1.910 58.217 56.287 0.033 0.000 0.927 297 K CB -0.341 32.168 32.500 0.015 0.000 0.713 297 K HN 0.540 nan 8.250 nan 0.000 0.443 298 A N 0.372 123.223 122.820 0.052 0.000 1.929 298 A HA -0.158 4.163 4.320 0.002 0.000 0.216 298 A C 2.032 179.666 177.584 0.084 0.000 1.176 298 A CA 1.013 53.077 52.037 0.045 0.000 0.628 298 A CB -0.669 18.356 19.000 0.042 0.000 0.816 298 A HN 0.416 nan 8.150 nan 0.000 0.444 299 Y N 1.101 121.401 120.300 -0.000 0.000 2.097 299 Y HA -0.186 4.365 4.550 0.002 0.000 0.282 299 Y C 2.602 178.502 175.900 0.001 0.000 1.152 299 Y CA 1.318 59.425 58.100 0.011 0.000 1.136 299 Y CB -0.866 37.614 38.460 0.032 0.000 0.975 299 Y HN 0.293 nan 8.280 nan 0.000 0.498 300 A N -0.179 122.536 122.820 -0.176 0.000 1.902 300 A HA -0.238 4.083 4.320 0.002 0.000 0.217 300 A C 2.029 179.442 177.584 -0.286 0.000 1.181 300 A CA 2.083 53.971 52.037 -0.247 0.000 0.623 300 A CB -1.255 17.709 19.000 -0.061 0.000 0.818 300 A HN 0.621 nan 8.150 nan 0.000 0.443 301 D N -0.515 119.779 120.400 -0.176 0.000 2.097 301 D HA -0.043 4.598 4.640 0.002 0.000 0.195 301 D C 2.074 178.252 176.300 -0.203 0.000 0.989 301 D CA 1.664 55.554 54.000 -0.183 0.000 0.827 301 D CB -0.177 40.566 40.800 -0.094 0.000 0.966 301 D HN 0.353 nan 8.370 nan 0.000 0.456 302 A N 0.337 123.076 122.820 -0.135 0.000 1.933 302 A HA -0.005 4.316 4.320 0.002 0.000 0.218 302 A C 2.321 179.815 177.584 -0.150 0.000 1.175 302 A CA 2.103 54.082 52.037 -0.096 0.000 0.628 302 A CB -1.006 17.988 19.000 -0.010 0.000 0.814 302 A HN 0.343 nan 8.150 nan 0.000 0.444 303 A N -0.444 122.228 122.820 -0.247 0.000 1.898 303 A HA -0.130 4.192 4.320 0.002 0.000 0.216 303 A C 1.996 179.315 177.584 -0.440 0.000 1.181 303 A CA 1.748 53.636 52.037 -0.247 0.000 0.620 303 A CB -0.498 18.332 19.000 -0.283 0.000 0.819 303 A HN 0.661 nan 8.150 nan 0.000 0.442 304 E N -0.557 119.097 120.200 -0.910 0.000 2.051 304 E HA -0.243 4.108 4.350 0.002 0.000 0.192 304 E C 2.125 178.516 176.600 -0.348 0.000 0.991 304 E CA 1.422 57.171 56.400 -1.085 0.000 0.799 304 E CB -0.095 28.964 29.700 -1.068 0.000 0.748 304 E HN 0.546 nan 8.360 nan 0.000 0.449 305 Q N 0.575 120.233 119.800 -0.237 0.000 2.084 305 Q HA -0.182 4.160 4.340 0.002 0.000 0.202 305 Q C 2.054 178.020 176.000 -0.058 0.000 0.978 305 Q CA 1.344 57.081 55.803 -0.110 0.000 0.844 305 Q CB -0.374 28.310 28.738 -0.090 0.000 0.898 305 Q HN 0.267 nan 8.270 nan 0.000 0.426 306 K N -0.118 120.252 120.400 -0.049 0.000 2.057 306 K HA -0.133 4.189 4.320 0.002 0.000 0.207 306 K C 2.037 178.650 176.600 0.022 0.000 1.049 306 K CA 0.794 57.075 56.287 -0.010 0.000 0.931 306 K CB -0.197 32.307 32.500 0.007 0.000 0.714 306 K HN 0.072 nan 8.250 nan 0.000 0.440 307 F N 2.508 122.399 119.950 -0.099 0.000 2.069 307 F HA -0.263 4.266 4.527 0.002 0.000 0.298 307 F C 1.756 177.515 175.800 -0.068 0.000 1.113 307 F CA 1.975 59.934 58.000 -0.068 0.000 1.214 307 F CB -0.244 38.791 39.000 0.059 0.000 0.978 307 F HN 0.133 nan 8.300 nan 0.000 0.474 308 D N 0.053 120.522 120.400 0.115 0.000 2.133 308 D HA -0.176 4.465 4.640 0.002 0.000 0.195 308 D C 2.451 178.708 176.300 -0.072 0.000 0.997 308 D CA 1.536 55.547 54.000 0.017 0.000 0.840 308 D CB -1.135 39.687 40.800 0.036 0.000 0.947 308 D HN 0.464 nan 8.370 nan 0.000 0.452 309 G N 0.386 109.146 108.800 -0.068 0.000 2.418 309 G HA2 -0.321 3.640 3.960 0.002 0.000 0.217 309 G HA3 -0.321 3.640 3.960 0.002 0.000 0.217 309 G C 1.482 176.312 174.900 -0.117 0.000 1.158 309 G CA 0.860 45.913 45.100 -0.077 0.000 0.771 309 G HN 0.323 nan 8.290 nan 0.000 0.545 310 Q N -0.692 119.006 119.800 -0.170 0.000 2.050 310 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 310 Q C 2.468 178.312 176.000 -0.260 0.000 0.980 310 Q CA 1.171 56.841 55.803 -0.222 0.000 0.840 310 Q CB -0.249 28.312 28.738 -0.294 0.000 0.898 310 Q HN 0.351 nan 8.270 nan 0.000 0.424 311 L N 0.576 121.589 121.223 -0.349 0.000 2.042 311 L HA -0.151 4.190 4.340 0.002 0.000 0.210 311 L C 2.246 179.023 176.870 -0.155 0.000 1.076 311 L CA 2.263 56.930 54.840 -0.288 0.000 0.749 311 L CB -1.088 40.791 42.059 -0.300 0.000 0.893 311 L HN 0.318 nan 8.230 nan 0.000 0.432 312 A N -1.007 121.741 122.820 -0.120 0.000 1.902 312 A HA -0.247 4.074 4.320 0.002 0.000 0.217 312 A C 2.349 179.890 177.584 -0.072 0.000 1.181 312 A CA 1.931 53.922 52.037 -0.077 0.000 0.623 312 A CB -0.471 18.494 19.000 -0.058 0.000 0.818 312 A HN 0.444 nan 8.150 nan 0.000 0.443 313 K N -0.507 119.843 120.400 -0.082 0.000 2.097 313 K HA -0.166 4.155 4.320 0.002 0.000 0.206 313 K C 2.112 178.670 176.600 -0.070 0.000 1.049 313 K CA 1.538 57.783 56.287 -0.069 0.000 0.933 313 K CB -0.105 32.352 32.500 -0.071 0.000 0.717 313 K HN 0.714 nan 8.250 nan 0.000 0.442 314 E N 0.129 120.274 120.200 -0.092 0.000 2.051 314 E HA -0.170 4.181 4.350 0.002 0.000 0.192 314 E C 1.620 178.183 176.600 -0.061 0.000 0.991 314 E CA 1.595 57.946 56.400 -0.083 0.000 0.799 314 E CB 0.091 29.724 29.700 -0.111 0.000 0.748 314 E HN 0.163 nan 8.360 nan 0.000 0.449 315 T N 0.553 115.070 114.554 -0.062 0.000 2.699 315 T HA -0.197 4.154 4.350 0.002 0.000 0.268 315 T C 1.774 176.453 174.700 -0.035 0.000 1.036 315 T CA 1.453 63.527 62.100 -0.044 0.000 1.147 315 T CB -0.299 68.544 68.868 -0.042 0.000 0.862 315 T HN 0.357 nan 8.240 nan 0.000 0.446 316 A N 0.979 123.776 122.820 -0.037 0.000 1.897 316 A HA 0.391 4.712 4.320 0.002 0.000 0.215 316 A C 1.568 179.136 177.584 -0.027 0.000 1.181 316 A CA 1.192 53.211 52.037 -0.030 0.000 0.620 316 A CB -0.853 18.128 19.000 -0.030 0.000 0.821 316 A HN 0.529 nan 8.150 nan 0.000 0.443 317 G N 0.000 108.781 108.800 -0.031 0.000 5.446 317 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 317 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 317 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925