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 1u0t_1_B DATA FIRST_RESID 5 DATA SEQUENCE RSVLLVVHTG RDEATETARR VEKVLGDNKI ALRVLSAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXDQHAAD GCELVLVLGG DGTFLRAAEL ARNASIPVLG DATA SEQUENCE VNLGRIGFLA EAEAEAIDAV LEHVVAQDYR VEDRLTLDVV VRQGGRIVNR DATA SEQUENCE GWALNEVSLE KGPRLGVLGV VVEIDGRPVS AFGCDGVLVS TPTGSTAYAF DATA SEQUENCE SAGGPVLWPD LEAILVVPNN AHALFGRPMV TSPEATIAIE IEADGHDALV DATA SEQUENCE FCDGRREMLI PAGSRLEVTR CVTSVKWARL DSAPFTDRLV RKFRLPVTGW DATA SEQUENCE RGK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.307 176.300 0.011 0.000 0.893 5 R CA 0.000 56.106 56.100 0.011 0.000 0.921 5 R CB 0.000 30.309 30.300 0.015 0.000 0.687 6 S N -0.171 115.536 115.700 0.013 0.000 2.595 6 S HA 0.851 5.319 4.470 -0.004 0.000 0.281 6 S C -1.196 173.411 174.600 0.013 0.000 1.117 6 S CA -0.751 57.455 58.200 0.011 0.000 0.873 6 S CB 2.093 65.297 63.200 0.007 0.000 1.108 6 S HN 0.511 nan 8.310 nan 0.000 0.477 7 V N 1.961 121.879 119.914 0.007 0.000 2.709 7 V HA 0.557 4.675 4.120 -0.004 0.000 0.308 7 V C -1.023 175.065 176.094 -0.010 0.000 1.062 7 V CA -0.767 61.533 62.300 0.000 0.000 0.901 7 V CB 1.710 33.534 31.823 0.002 0.000 1.003 7 V HN 0.936 nan 8.190 nan 0.000 0.425 8 L N 5.451 126.662 121.223 -0.021 0.000 2.264 8 L HA 0.631 4.969 4.340 -0.004 0.000 0.289 8 L C -0.690 176.156 176.870 -0.040 0.000 1.044 8 L CA -0.058 54.766 54.840 -0.027 0.000 0.807 8 L CB 1.196 43.237 42.059 -0.030 0.000 1.192 8 L HN 0.649 nan 8.230 nan 0.000 0.425 9 L N 6.538 127.742 121.223 -0.032 0.000 2.289 9 L HA 0.615 4.953 4.340 -0.004 0.000 0.285 9 L C -0.969 175.881 176.870 -0.034 0.000 1.049 9 L CA -0.056 54.762 54.840 -0.036 0.000 0.804 9 L CB 1.551 43.596 42.059 -0.023 0.000 1.195 9 L HN 0.416 nan 8.230 nan 0.000 0.428 10 V N 6.068 125.954 119.914 -0.046 0.000 2.417 10 V HA 0.626 4.744 4.120 -0.004 0.000 0.291 10 V C -0.081 176.006 176.094 -0.013 0.000 1.024 10 V CA -0.415 61.865 62.300 -0.033 0.000 0.861 10 V CB 1.654 33.443 31.823 -0.057 0.000 0.985 10 V HN 0.726 nan 8.190 nan 0.000 0.436 11 V N 1.319 121.240 119.914 0.012 0.000 3.019 11 V HA 0.580 4.697 4.120 -0.004 0.000 0.317 11 V C 1.084 177.235 176.094 0.096 0.000 1.094 11 V CA -0.396 61.928 62.300 0.041 0.000 1.000 11 V CB 1.630 33.471 31.823 0.030 0.000 1.060 11 V HN 0.749 nan 8.190 nan 0.000 0.443 12 H N 1.285 120.349 119.070 -0.010 0.000 2.256 12 H HA 0.134 4.688 4.556 -0.004 0.000 0.299 12 H C 1.032 176.355 175.328 -0.009 0.000 1.071 12 H CA 2.484 58.527 56.048 -0.007 0.000 1.280 12 H CB 0.142 29.900 29.762 -0.007 0.000 1.370 12 H HN 0.871 nan 8.280 nan 0.000 0.490 13 T N -1.622 112.893 114.554 -0.065 0.000 2.924 13 T HA 0.451 4.798 4.350 -0.004 0.000 0.291 13 T C 1.396 176.059 174.700 -0.061 0.000 1.045 13 T CA -0.202 61.808 62.100 -0.150 0.000 1.015 13 T CB 1.344 70.048 68.868 -0.274 0.000 1.103 13 T HN 0.437 nan 8.240 nan 0.000 0.496 14 G N 2.143 110.909 108.800 -0.056 0.000 2.556 14 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.220 14 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.220 14 G C 1.081 175.963 174.900 -0.030 0.000 1.156 14 G CA 0.666 45.745 45.100 -0.035 0.000 0.766 14 G HN 0.649 nan 8.290 nan 0.000 0.583 15 R N 0.790 121.266 120.500 -0.039 0.000 2.547 15 R HA 0.126 4.464 4.340 -0.004 0.000 0.258 15 R C 0.251 176.537 176.300 -0.023 0.000 1.115 15 R CA 0.207 56.289 56.100 -0.029 0.000 1.152 15 R CB 0.156 30.437 30.300 -0.031 0.000 1.221 15 R HN 0.299 nan 8.270 nan 0.000 0.539 16 D N 0.282 120.671 120.400 -0.017 0.000 2.454 16 D HA 0.010 4.647 4.640 -0.004 0.000 0.214 16 D C 1.023 177.325 176.300 0.004 0.000 1.088 16 D CA 0.195 54.197 54.000 0.002 0.000 0.855 16 D CB 0.467 41.283 40.800 0.027 0.000 1.025 16 D HN 0.265 nan 8.370 nan 0.000 0.502 17 E N 0.671 120.870 120.200 -0.002 0.000 2.393 17 E HA -0.106 4.242 4.350 -0.004 0.000 0.201 17 E C 1.201 177.799 176.600 -0.003 0.000 1.025 17 E CA 0.727 57.126 56.400 -0.002 0.000 0.856 17 E CB 0.134 29.831 29.700 -0.005 0.000 0.771 17 E HN 0.114 nan 8.360 nan 0.000 0.526 18 A N 0.610 123.428 122.820 -0.004 0.000 2.508 18 A HA 0.130 4.448 4.320 -0.004 0.000 0.257 18 A C 0.720 178.302 177.584 -0.003 0.000 1.226 18 A CA -0.300 51.734 52.037 -0.004 0.000 0.947 18 A CB 0.549 19.545 19.000 -0.006 0.000 1.079 18 A HN 0.001 nan 8.150 nan 0.000 0.531 19 T N 0.108 114.661 114.554 -0.001 0.000 2.900 19 T HA 0.053 4.401 4.350 -0.004 0.000 0.307 19 T C 1.257 175.956 174.700 -0.001 0.000 1.065 19 T CA 0.110 62.210 62.100 0.000 0.000 1.105 19 T CB 0.641 69.512 68.868 0.005 0.000 0.979 19 T HN 0.488 nan 8.240 nan 0.000 0.544 20 E N 1.182 121.381 120.200 -0.002 0.000 2.118 20 E HA -0.132 4.216 4.350 -0.004 0.000 0.195 20 E C 2.040 178.639 176.600 -0.002 0.000 0.992 20 E CA 1.409 57.808 56.400 -0.002 0.000 0.804 20 E CB 0.050 29.748 29.700 -0.003 0.000 0.741 20 E HN 0.630 nan 8.360 nan 0.000 0.458 21 T N 0.498 115.051 114.554 -0.002 0.000 2.732 21 T HA -0.097 4.251 4.350 -0.004 0.000 0.261 21 T C 1.936 176.635 174.700 -0.002 0.000 1.040 21 T CA 1.193 63.292 62.100 -0.002 0.000 1.145 21 T CB -0.219 68.647 68.868 -0.003 0.000 0.866 21 T HN 0.240 nan 8.240 nan 0.000 0.427 22 A N 2.077 124.896 122.820 -0.001 0.000 1.940 22 A HA -0.170 4.147 4.320 -0.004 0.000 0.219 22 A C 2.388 179.971 177.584 -0.002 0.000 1.176 22 A CA 1.309 53.345 52.037 -0.001 0.000 0.631 22 A CB -0.421 18.580 19.000 0.001 0.000 0.814 22 A HN 0.197 nan 8.150 nan 0.000 0.446 23 R N -0.856 119.642 120.500 -0.002 0.000 2.081 23 R HA -0.096 4.242 4.340 -0.004 0.000 0.235 23 R C 2.239 178.538 176.300 -0.002 0.000 1.131 23 R CA 1.590 57.689 56.100 -0.002 0.000 0.960 23 R CB -0.725 29.573 30.300 -0.002 0.000 0.856 23 R HN 0.487 nan 8.270 nan 0.000 0.436 24 R N 0.754 121.253 120.500 -0.001 0.000 2.091 24 R HA -0.082 4.256 4.340 -0.004 0.000 0.238 24 R C 2.137 178.437 176.300 -0.000 0.000 1.136 24 R CA 1.302 57.401 56.100 -0.001 0.000 0.959 24 R CB -0.818 29.481 30.300 -0.000 0.000 0.856 24 R HN 0.050 nan 8.270 nan 0.000 0.437 25 V N 0.535 120.448 119.914 -0.001 0.000 2.358 25 V HA -0.205 3.913 4.120 -0.004 0.000 0.246 25 V C 1.978 178.072 176.094 -0.001 0.000 1.047 25 V CA 2.181 64.480 62.300 -0.001 0.000 1.035 25 V CB -0.443 31.377 31.823 -0.005 0.000 0.658 25 V HN 0.407 nan 8.190 nan 0.000 0.452 26 E N 0.059 120.258 120.200 -0.001 0.000 2.047 26 E HA -0.250 4.098 4.350 -0.004 0.000 0.191 26 E C 2.164 178.764 176.600 -0.000 0.000 0.987 26 E CA 1.374 57.774 56.400 -0.001 0.000 0.799 26 E CB -0.153 29.546 29.700 -0.002 0.000 0.752 26 E HN 0.466 nan 8.360 nan 0.000 0.449 27 K N 0.961 121.361 120.400 -0.000 0.000 1.978 27 K HA -0.172 4.146 4.320 -0.004 0.000 0.214 27 K C 1.988 178.589 176.600 0.001 0.000 1.049 27 K CA 1.490 57.777 56.287 -0.000 0.000 0.939 27 K CB -0.550 31.950 32.500 -0.001 0.000 0.721 27 K HN -0.054 nan 8.250 nan 0.000 0.441 28 V N 1.324 121.239 119.914 0.001 0.000 2.252 28 V HA -0.278 3.839 4.120 -0.004 0.000 0.249 28 V C 2.385 178.482 176.094 0.004 0.000 1.056 28 V CA 2.129 64.431 62.300 0.002 0.000 1.022 28 V CB -0.519 31.306 31.823 0.003 0.000 0.641 28 V HN 0.330 nan 8.190 nan 0.000 0.445 29 L N 0.153 121.379 121.223 0.005 0.000 2.072 29 L HA -0.017 4.321 4.340 -0.004 0.000 0.205 29 L C 2.723 179.596 176.870 0.005 0.000 1.079 29 L CA 1.567 56.412 54.840 0.007 0.000 0.752 29 L CB -1.332 40.732 42.059 0.008 0.000 0.906 29 L HN 0.479 nan 8.230 nan 0.000 0.436 30 G N 0.094 108.896 108.800 0.003 0.000 2.469 30 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.219 30 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.219 30 G C 1.075 175.976 174.900 0.002 0.000 1.150 30 G CA 1.038 46.139 45.100 0.002 0.000 0.763 30 G HN 0.300 nan 8.290 nan 0.000 0.561 31 D N 0.318 120.719 120.400 0.002 0.000 2.263 31 D HA -0.043 4.595 4.640 -0.004 0.000 0.208 31 D C 1.794 178.095 176.300 0.001 0.000 0.971 31 D CA 0.554 54.554 54.000 0.001 0.000 0.867 31 D CB -0.069 40.731 40.800 0.000 0.000 0.929 31 D HN 0.267 nan 8.370 nan 0.000 0.492 32 N N 0.249 118.951 118.700 0.003 0.000 2.235 32 N HA 0.027 4.765 4.740 -0.004 0.000 0.209 32 N C -0.341 175.172 175.510 0.005 0.000 1.122 32 N CA 0.014 53.066 53.050 0.004 0.000 0.845 32 N CB 0.611 39.102 38.487 0.006 0.000 1.004 32 N HN -0.026 nan 8.380 nan 0.000 0.499 33 K N 0.722 121.124 120.400 0.004 0.000 3.257 33 K HA -0.146 4.172 4.320 -0.004 0.000 0.270 33 K C -0.945 175.658 176.600 0.006 0.000 0.984 33 K CA 0.446 56.736 56.287 0.004 0.000 0.739 33 K CB -1.355 31.147 32.500 0.003 0.000 1.351 33 K HN 0.299 nan 8.250 nan 0.000 0.463 34 I N 1.165 121.739 120.570 0.007 0.000 2.328 34 I HA 0.286 4.454 4.170 -0.004 0.000 0.287 34 I C 0.712 176.833 176.117 0.007 0.000 1.012 34 I CA -0.697 60.608 61.300 0.009 0.000 1.195 34 I CB 1.479 39.488 38.000 0.015 0.000 1.350 34 I HN 0.288 nan 8.210 nan 0.000 0.464 35 A N 6.943 129.766 122.820 0.006 0.000 2.546 35 A HA 0.342 4.659 4.320 -0.004 0.000 0.243 35 A C -0.649 176.937 177.584 0.003 0.000 1.063 35 A CA 0.116 52.155 52.037 0.004 0.000 0.757 35 A CB 0.194 19.196 19.000 0.004 0.000 0.991 35 A HN 0.590 nan 8.150 nan 0.000 0.503 36 L N 2.543 123.767 121.223 0.001 0.000 2.356 36 L HA 0.660 4.998 4.340 -0.004 0.000 0.277 36 L C -0.011 176.858 176.870 -0.002 0.000 0.996 36 L CA -0.437 54.403 54.840 -0.001 0.000 0.822 36 L CB 1.657 43.715 42.059 -0.002 0.000 1.256 36 L HN 0.816 nan 8.230 nan 0.000 0.413 37 R N 3.448 123.946 120.500 -0.003 0.000 2.474 37 R HA 0.826 5.163 4.340 -0.004 0.000 0.295 37 R C -1.631 174.665 176.300 -0.007 0.000 0.980 37 R CA -0.497 55.602 56.100 -0.003 0.000 0.934 37 R CB 1.524 31.824 30.300 -0.001 0.000 1.101 37 R HN 0.508 nan 8.270 nan 0.000 0.469 38 V N 5.893 125.803 119.914 -0.005 0.000 2.555 38 V HA 0.596 4.714 4.120 -0.004 0.000 0.302 38 V C -1.031 175.060 176.094 -0.006 0.000 1.038 38 V CA -0.792 61.504 62.300 -0.007 0.000 0.887 38 V CB 1.332 33.151 31.823 -0.005 0.000 0.991 38 V HN 0.746 nan 8.190 nan 0.000 0.434 39 L N 1.928 123.147 121.223 -0.007 0.000 2.518 39 L HA 0.831 5.168 4.340 -0.004 0.000 0.257 39 L C -0.583 176.288 176.870 0.001 0.000 0.980 39 L CA -0.652 54.186 54.840 -0.003 0.000 0.837 39 L CB 1.832 43.889 42.059 -0.003 0.000 1.410 39 L HN 0.484 nan 8.230 nan 0.000 0.410 40 S N 1.004 116.706 115.700 0.004 0.000 2.508 40 S HA 0.897 5.365 4.470 -0.004 0.000 0.284 40 S C 0.311 174.925 174.600 0.024 0.000 1.192 40 S CA 0.114 58.321 58.200 0.012 0.000 1.070 40 S CB 0.754 63.951 63.200 -0.006 0.000 1.004 40 S HN 1.324 nan 8.310 nan 0.000 0.493 70 Q N 0.447 120.206 119.800 -0.069 0.000 2.226 70 Q HA -0.192 4.146 4.340 -0.004 0.000 0.204 70 Q C 0.324 176.159 176.000 -0.275 0.000 0.975 70 Q CA 1.455 57.148 55.803 -0.185 0.000 0.866 70 Q CB -0.391 28.184 28.738 -0.271 0.000 0.915 70 Q HN 0.601 nan 8.270 nan 0.000 0.440 71 H N -0.740 118.336 119.070 0.011 0.000 2.505 71 H HA 0.420 4.974 4.556 -0.004 0.000 0.289 71 H C 1.389 176.717 175.328 -0.001 0.000 1.052 71 H CA 0.129 56.179 56.048 0.003 0.000 1.156 71 H CB 0.700 30.464 29.762 0.003 0.000 1.507 71 H HN 0.441 nan 8.280 nan 0.000 0.548 72 A N 0.833 123.693 122.820 0.066 0.000 2.070 72 A HA -0.021 4.297 4.320 -0.004 0.000 0.220 72 A C 2.129 179.729 177.584 0.027 0.000 1.159 72 A CA 1.451 53.513 52.037 0.041 0.000 0.656 72 A CB -0.285 18.725 19.000 0.016 0.000 0.800 72 A HN 0.459 nan 8.150 nan 0.000 0.453 73 A N -0.636 122.198 122.820 0.023 0.000 2.387 73 A HA 0.298 4.616 4.320 -0.004 0.000 0.234 73 A C -0.188 177.409 177.584 0.021 0.000 1.253 73 A CA -0.294 51.748 52.037 0.008 0.000 0.894 73 A CB -0.093 18.899 19.000 -0.013 0.000 0.963 73 A HN 0.287 nan 8.150 nan 0.000 0.508 74 D N 0.279 120.705 120.400 0.045 0.000 2.493 74 D HA 0.357 4.995 4.640 -0.004 0.000 0.240 74 D C 1.441 177.753 176.300 0.019 0.000 1.142 74 D CA 1.996 56.020 54.000 0.040 0.000 0.872 74 D CB 0.701 41.531 40.800 0.050 0.000 1.173 74 D HN 0.470 nan 8.370 nan 0.000 0.467 75 G N 1.703 110.511 108.800 0.013 0.000 2.284 75 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.247 75 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.247 75 G C 0.678 175.583 174.900 0.009 0.000 1.012 75 G CA 0.306 45.411 45.100 0.008 0.000 0.618 75 G HN 0.659 nan 8.290 nan 0.000 0.521 76 C N 1.431 120.737 119.300 0.010 0.000 2.656 76 C HA 0.497 4.955 4.460 -0.004 0.000 0.391 76 C C 1.925 176.925 174.990 0.017 0.000 1.300 76 C CA 0.419 59.443 59.018 0.010 0.000 2.302 76 C CB 1.181 28.922 27.740 0.002 0.000 2.655 76 C HN 0.776 nan 8.230 nan 0.000 0.656 77 E N -0.239 119.977 120.200 0.028 0.000 2.447 77 E HA 0.279 4.627 4.350 -0.004 0.000 0.195 77 E C -0.167 176.473 176.600 0.066 0.000 1.028 77 E CA -0.022 56.407 56.400 0.047 0.000 0.876 77 E CB 0.010 29.743 29.700 0.055 0.000 0.885 77 E HN 0.610 nan 8.360 nan 0.000 0.500 78 L N -0.530 120.715 121.223 0.036 0.000 2.556 78 L HA 0.533 4.871 4.340 -0.004 0.000 0.257 78 L C -1.501 175.342 176.870 -0.046 0.000 0.955 78 L CA -1.012 53.833 54.840 0.007 0.000 0.850 78 L CB 2.485 44.562 42.059 0.029 0.000 1.398 78 L HN -0.005 nan 8.230 nan 0.000 0.412 79 V N 4.644 124.499 119.914 -0.097 0.000 2.350 79 V HA 0.461 4.579 4.120 -0.004 0.000 0.276 79 V C -0.354 175.637 176.094 -0.172 0.000 1.028 79 V CA -0.437 61.785 62.300 -0.130 0.000 0.860 79 V CB 1.226 32.953 31.823 -0.161 0.000 0.990 79 V HN 0.617 nan 8.190 nan 0.000 0.453 80 L N 7.915 129.059 121.223 -0.132 0.000 2.295 80 L HA 0.748 5.086 4.340 -0.004 0.000 0.285 80 L C -0.355 176.441 176.870 -0.122 0.000 1.035 80 L CA 0.151 54.911 54.840 -0.133 0.000 0.806 80 L CB 1.661 43.666 42.059 -0.089 0.000 1.214 80 L HN 0.466 nan 8.230 nan 0.000 0.426 81 V N 5.023 124.861 119.914 -0.127 0.000 2.604 81 V HA 0.561 4.678 4.120 -0.004 0.000 0.305 81 V C -0.327 175.750 176.094 -0.027 0.000 1.043 81 V CA -0.810 61.437 62.300 -0.090 0.000 0.888 81 V CB 1.536 33.285 31.823 -0.124 0.000 0.995 81 V HN 0.626 nan 8.190 nan 0.000 0.429 82 L N 3.967 125.183 121.223 -0.013 0.000 2.349 82 L HA 0.990 5.328 4.340 -0.004 0.000 0.278 82 L C 0.524 177.398 176.870 0.007 0.000 0.996 82 L CA -0.155 54.685 54.840 0.000 0.000 0.825 82 L CB 1.354 43.412 42.059 -0.001 0.000 1.243 82 L HN 1.072 nan 8.230 nan 0.000 0.412 83 G N 1.655 110.455 108.800 -0.001 0.000 2.340 83 G HA2 0.283 4.240 3.960 -0.004 0.000 0.282 83 G HA3 0.283 4.240 3.960 -0.004 0.000 0.282 83 G C -0.610 174.260 174.900 -0.049 0.000 1.312 83 G CA -0.321 44.758 45.100 -0.034 0.000 0.942 83 G HN 0.811 nan 8.290 nan 0.000 0.495 84 G N -1.217 107.514 108.800 -0.115 0.000 2.588 84 G HA2 0.433 4.390 3.960 -0.004 0.000 0.278 84 G HA3 0.433 4.390 3.960 -0.004 0.000 0.278 84 G C 0.558 175.443 174.900 -0.024 0.000 1.307 84 G CA 0.825 45.867 45.100 -0.097 0.000 1.016 84 G HN 0.491 nan 8.290 nan 0.000 0.503 85 D N -0.200 120.189 120.400 -0.019 0.000 2.149 85 D HA -0.096 4.542 4.640 -0.004 0.000 0.198 85 D C 2.569 178.929 176.300 0.100 0.000 0.990 85 D CA 1.600 55.627 54.000 0.044 0.000 0.839 85 D CB -0.540 40.282 40.800 0.035 0.000 0.948 85 D HN 0.415 nan 8.370 nan 0.000 0.460 86 G N -0.203 108.611 108.800 0.024 0.000 2.418 86 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.217 86 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.217 86 G C 1.711 176.632 174.900 0.035 0.000 1.158 86 G CA 1.450 46.564 45.100 0.022 0.000 0.771 86 G HN 0.240 nan 8.290 nan 0.000 0.545 87 T N 0.638 115.185 114.554 -0.010 0.000 2.708 87 T HA -0.116 4.232 4.350 -0.004 0.000 0.266 87 T C 1.929 176.662 174.700 0.056 0.000 1.037 87 T CA 1.078 63.182 62.100 0.008 0.000 1.146 87 T CB -0.332 68.505 68.868 -0.051 0.000 0.865 87 T HN 0.267 nan 8.240 nan 0.000 0.435 88 F N 1.606 121.529 119.950 -0.046 0.000 2.120 88 F HA -0.119 4.406 4.527 -0.004 0.000 0.300 88 F C 1.956 177.753 175.800 -0.004 0.000 1.095 88 F CA 1.224 59.198 58.000 -0.044 0.000 1.249 88 F CB -0.343 38.630 39.000 -0.045 0.000 0.995 88 F HN 0.047 nan 8.300 nan 0.000 0.480 89 L N -0.114 121.293 121.223 0.307 0.000 2.079 89 L HA -0.238 4.099 4.340 -0.004 0.000 0.210 89 L C 2.592 179.514 176.870 0.087 0.000 1.081 89 L CA 1.434 56.410 54.840 0.227 0.000 0.752 89 L CB -0.628 41.540 42.059 0.183 0.000 0.896 89 L HN 0.110 nan 8.230 nan 0.000 0.433 90 R N 0.823 121.348 120.500 0.042 0.000 2.073 90 R HA -0.129 4.209 4.340 -0.004 0.000 0.234 90 R C 2.188 178.471 176.300 -0.030 0.000 1.134 90 R CA 1.860 57.971 56.100 0.019 0.000 0.952 90 R CB -0.834 29.477 30.300 0.020 0.000 0.850 90 R HN 0.287 nan 8.270 nan 0.000 0.433 91 A N 0.293 123.039 122.820 -0.124 0.000 1.940 91 A HA -0.043 4.275 4.320 -0.004 0.000 0.219 91 A C 2.374 179.818 177.584 -0.233 0.000 1.176 91 A CA 1.882 53.792 52.037 -0.211 0.000 0.631 91 A CB -1.035 17.763 19.000 -0.336 0.000 0.814 91 A HN 0.510 nan 8.150 nan 0.000 0.446 92 A N -0.594 122.070 122.820 -0.261 0.000 1.969 92 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 92 A C 2.000 179.629 177.584 0.075 0.000 1.169 92 A CA 1.636 53.585 52.037 -0.147 0.000 0.635 92 A CB -0.469 18.537 19.000 0.010 0.000 0.810 92 A HN 0.667 nan 8.150 nan 0.000 0.445 93 E N 0.006 120.331 120.200 0.207 0.000 2.038 93 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 93 E C 1.911 178.574 176.600 0.105 0.000 1.000 93 E CA 1.419 58.020 56.400 0.336 0.000 0.803 93 E CB -0.223 29.668 29.700 0.319 0.000 0.750 93 E HN 0.643 nan 8.360 nan 0.000 0.448 94 L N 0.227 121.466 121.223 0.028 0.000 2.131 94 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 94 L C 2.626 179.468 176.870 -0.046 0.000 1.092 94 L CA 0.951 55.780 54.840 -0.018 0.000 0.759 94 L CB -0.408 41.632 42.059 -0.033 0.000 0.903 94 L HN 0.194 nan 8.230 nan 0.000 0.435 95 A N -0.033 122.743 122.820 -0.074 0.000 1.930 95 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 95 A C 2.472 180.008 177.584 -0.081 0.000 1.175 95 A CA 1.462 53.446 52.037 -0.088 0.000 0.627 95 A CB -0.470 18.448 19.000 -0.138 0.000 0.815 95 A HN 0.324 nan 8.150 nan 0.000 0.443 96 R N -0.410 120.026 120.500 -0.107 0.000 2.119 96 R HA -0.103 4.234 4.340 -0.004 0.000 0.222 96 R C 1.584 177.784 176.300 -0.167 0.000 1.088 96 R CA 1.241 57.233 56.100 -0.180 0.000 0.984 96 R CB -0.256 29.819 30.300 -0.375 0.000 0.884 96 R HN 0.480 nan 8.270 nan 0.000 0.447 97 N N 0.931 119.559 118.700 -0.120 0.000 2.094 97 N HA -0.174 4.564 4.740 -0.004 0.000 0.191 97 N C 1.355 176.844 175.510 -0.034 0.000 1.023 97 N CA 1.813 54.814 53.050 -0.082 0.000 0.857 97 N CB -0.279 38.163 38.487 -0.074 0.000 1.013 97 N HN 0.295 nan 8.380 nan 0.000 0.426 98 A N -0.365 122.440 122.820 -0.025 0.000 2.218 98 A HA 0.212 4.530 4.320 -0.004 0.000 0.209 98 A C 0.538 178.115 177.584 -0.012 0.000 1.168 98 A CA 0.337 52.375 52.037 0.000 0.000 0.804 98 A CB -0.062 18.941 19.000 0.005 0.000 0.834 98 A HN 0.110 nan 8.150 nan 0.000 0.482 99 S N -0.851 114.828 115.700 -0.035 0.000 3.711 99 S HA -0.167 4.301 4.470 -0.004 0.000 0.374 99 S C -0.059 174.535 174.600 -0.011 0.000 0.969 99 S CA 1.039 59.222 58.200 -0.029 0.000 1.198 99 S CB -2.691 60.496 63.200 -0.021 0.000 0.903 99 S HN 1.322 nan 8.310 nan 0.000 0.493 100 I N -3.614 116.946 120.570 -0.016 0.000 3.074 100 I HA 0.833 5.001 4.170 -0.004 0.000 0.310 100 I C -2.990 173.121 176.117 -0.010 0.000 1.153 100 I CA -3.373 57.927 61.300 0.001 0.000 0.993 100 I CB 1.957 39.958 38.000 0.002 0.000 1.237 100 I HN -0.215 nan 8.210 nan 0.000 0.443 101 P HA 0.146 nan 4.420 nan 0.000 0.269 101 P C -0.838 176.391 177.300 -0.118 0.000 1.215 101 P CA -0.186 62.909 63.100 -0.008 0.000 0.780 101 P CB 1.029 32.786 31.700 0.094 0.000 0.898 102 V N 4.224 124.001 119.914 -0.228 0.000 2.581 102 V HA 0.657 4.775 4.120 -0.004 0.000 0.303 102 V C -1.072 174.789 176.094 -0.388 0.000 1.041 102 V CA -0.790 61.281 62.300 -0.381 0.000 0.907 102 V CB 1.380 32.836 31.823 -0.611 0.000 0.994 102 V HN 0.336 nan 8.190 nan 0.000 0.442 103 L N 5.872 126.891 121.223 -0.339 0.000 2.436 103 L HA 0.996 5.334 4.340 -0.004 0.000 0.268 103 L C -0.154 176.635 176.870 -0.135 0.000 0.974 103 L CA 0.309 55.002 54.840 -0.246 0.000 0.826 103 L CB 1.952 43.813 42.059 -0.330 0.000 1.291 103 L HN 0.776 nan 8.230 nan 0.000 0.406 104 G N 3.456 112.276 108.800 0.032 0.000 2.542 104 G HA2 0.653 4.611 3.960 -0.004 0.000 0.311 104 G HA3 0.653 4.611 3.960 -0.004 0.000 0.311 104 G C -1.866 173.058 174.900 0.040 0.000 1.298 104 G CA -0.570 44.600 45.100 0.117 0.000 0.973 104 G HN 0.505 nan 8.290 nan 0.000 0.487 105 V N 2.886 122.812 119.914 0.021 0.000 2.487 105 V HA 0.375 4.493 4.120 -0.004 0.000 0.298 105 V C 0.037 176.128 176.094 -0.006 0.000 1.028 105 V CA -1.175 61.123 62.300 -0.003 0.000 0.860 105 V CB 1.454 33.271 31.823 -0.011 0.000 0.991 105 V HN 0.922 nan 8.190 nan 0.000 0.427 106 N N 5.171 123.855 118.700 -0.026 0.000 2.493 106 N HA 0.503 5.241 4.740 -0.004 0.000 0.275 106 N C -0.103 175.384 175.510 -0.038 0.000 1.186 106 N CA -0.635 52.392 53.050 -0.039 0.000 0.978 106 N CB 2.421 40.867 38.487 -0.069 0.000 1.184 106 N HN 0.471 nan 8.380 nan 0.000 0.487 107 L N 0.440 121.639 121.223 -0.040 0.000 2.864 107 L HA 0.306 4.644 4.340 -0.004 0.000 0.177 107 L C 2.123 178.969 176.870 -0.040 0.000 1.341 107 L CA 0.346 55.168 54.840 -0.031 0.000 0.892 107 L CB -0.941 41.110 42.059 -0.015 0.000 1.290 107 L HN 0.769 nan 8.230 nan 0.000 0.545 108 G N -0.360 108.415 108.800 -0.042 0.000 2.632 108 G HA2 0.047 4.005 3.960 -0.004 0.000 0.220 108 G HA3 0.047 4.005 3.960 -0.004 0.000 0.220 108 G C 0.387 175.243 174.900 -0.074 0.000 1.439 108 G CA -0.343 44.728 45.100 -0.048 0.000 0.934 108 G HN 0.075 nan 8.290 nan 0.000 0.536 109 R N 0.589 121.039 120.500 -0.082 0.000 2.488 109 R HA 0.038 4.376 4.340 -0.004 0.000 0.317 109 R C -0.293 175.919 176.300 -0.147 0.000 0.941 109 R CA 0.024 56.057 56.100 -0.111 0.000 1.076 109 R CB 0.171 30.407 30.300 -0.107 0.000 0.917 109 R HN 0.261 nan 8.270 nan 0.000 0.407 110 I N 2.189 122.649 120.570 -0.183 0.000 2.683 110 I HA -0.023 4.144 4.170 -0.004 0.000 0.286 110 I C 1.332 177.245 176.117 -0.341 0.000 1.175 110 I CA 0.919 62.068 61.300 -0.252 0.000 1.429 110 I CB 0.759 38.595 38.000 -0.274 0.000 1.371 110 I HN 0.703 nan 8.210 nan 0.000 0.569 111 G N 4.171 112.742 108.800 -0.382 0.000 3.166 111 G HA2 0.484 4.442 3.960 -0.004 0.000 0.267 111 G HA3 0.484 4.442 3.960 -0.004 0.000 0.267 111 G C -0.370 174.164 174.900 -0.609 0.000 1.256 111 G CA -0.293 44.553 45.100 -0.423 0.000 0.859 111 G HN 0.419 nan 8.290 nan 0.000 0.590 112 F N -0.877 118.990 119.950 -0.139 0.000 2.752 112 F HA 0.372 4.897 4.527 -0.003 0.000 0.310 112 F C 1.994 177.746 175.800 -0.079 0.000 1.097 112 F CA 0.083 58.023 58.000 -0.100 0.000 1.238 112 F CB 0.536 39.511 39.000 -0.042 0.000 1.061 112 F HN 0.073 nan 8.300 nan 0.000 0.591 113 L N -0.772 120.432 121.223 -0.033 0.000 2.515 113 L HA 0.424 4.762 4.340 -0.004 0.000 0.223 113 L C 1.211 177.853 176.870 -0.379 0.000 1.079 113 L CA -0.106 54.602 54.840 -0.220 0.000 0.857 113 L CB -0.405 41.191 42.059 -0.771 0.000 1.050 113 L HN -0.053 nan 8.230 nan 0.000 0.476 114 A N 0.383 123.068 122.820 -0.226 0.000 2.407 114 A HA 0.132 4.450 4.320 -0.004 0.000 0.248 114 A C 0.942 178.507 177.584 -0.031 0.000 1.082 114 A CA -0.137 51.843 52.037 -0.094 0.000 0.785 114 A CB 0.374 19.343 19.000 -0.050 0.000 1.020 114 A HN 0.134 nan 8.150 nan 0.000 0.489 115 E N -0.290 119.907 120.200 -0.006 0.000 2.474 115 E HA 0.339 4.687 4.350 -0.004 0.000 0.194 115 E C 0.348 176.944 176.600 -0.007 0.000 1.041 115 E CA 0.958 57.365 56.400 0.011 0.000 0.874 115 E CB 0.480 30.185 29.700 0.009 0.000 0.914 115 E HN 0.753 nan 8.360 nan 0.000 0.498 116 A N 0.279 123.088 122.820 -0.018 0.000 2.599 116 A HA 0.503 4.821 4.320 -0.004 0.000 0.290 116 A C -0.890 176.677 177.584 -0.028 0.000 1.101 116 A CA -0.710 51.316 52.037 -0.018 0.000 0.674 116 A CB 1.415 20.412 19.000 -0.004 0.000 1.277 116 A HN -0.085 nan 8.150 nan 0.000 0.419 117 E N -0.099 120.085 120.200 -0.028 0.000 2.227 117 E HA 0.509 4.857 4.350 -0.004 0.000 0.268 117 E C 1.167 177.755 176.600 -0.021 0.000 0.990 117 E CA -0.104 56.276 56.400 -0.034 0.000 0.856 117 E CB 1.912 31.586 29.700 -0.044 0.000 1.159 117 E HN 0.795 nan 8.360 nan 0.000 0.401 118 A N 1.786 124.593 122.820 -0.022 0.000 1.958 118 A HA -0.271 4.047 4.320 -0.004 0.000 0.221 118 A C 1.855 179.433 177.584 -0.009 0.000 1.178 118 A CA 2.139 54.168 52.037 -0.014 0.000 0.642 118 A CB -0.435 18.555 19.000 -0.016 0.000 0.816 118 A HN 0.759 nan 8.150 nan 0.000 0.453 119 E N -0.759 119.434 120.200 -0.011 0.000 2.338 119 E HA 0.030 4.378 4.350 -0.004 0.000 0.197 119 E C 1.227 177.827 176.600 0.001 0.000 1.007 119 E CA 0.693 57.090 56.400 -0.006 0.000 0.849 119 E CB -0.135 29.559 29.700 -0.010 0.000 0.774 119 E HN 0.569 nan 8.360 nan 0.000 0.506 120 A N 0.118 122.940 122.820 0.004 0.000 2.610 120 A HA 0.166 4.484 4.320 -0.004 0.000 0.286 120 A C 1.299 178.897 177.584 0.023 0.000 1.306 120 A CA -0.326 51.721 52.037 0.017 0.000 0.942 120 A CB -0.128 18.886 19.000 0.022 0.000 1.112 120 A HN 0.281 nan 8.150 nan 0.000 0.527 121 I N 0.185 120.763 120.570 0.013 0.000 2.264 121 I HA -0.217 3.951 4.170 -0.004 0.000 0.248 121 I C 1.573 177.701 176.117 0.020 0.000 1.111 121 I CA 1.869 63.177 61.300 0.014 0.000 1.382 121 I CB -0.049 37.954 38.000 0.005 0.000 1.060 121 I HN 0.360 nan 8.210 nan 0.000 0.418 122 D N 0.771 121.181 120.400 0.016 0.000 2.084 122 D HA -0.157 4.481 4.640 -0.004 0.000 0.194 122 D C 2.282 178.593 176.300 0.018 0.000 0.990 122 D CA 1.714 55.721 54.000 0.012 0.000 0.826 122 D CB -0.577 40.227 40.800 0.006 0.000 0.971 122 D HN 0.443 nan 8.370 nan 0.000 0.453 123 A N 0.805 123.646 122.820 0.034 0.000 1.917 123 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 123 A C 2.580 180.245 177.584 0.134 0.000 1.182 123 A CA 1.657 53.732 52.037 0.063 0.000 0.633 123 A CB -0.883 18.177 19.000 0.100 0.000 0.819 123 A HN 0.163 nan 8.150 nan 0.000 0.448 124 V N -0.082 119.908 119.914 0.126 0.000 2.295 124 V HA -0.254 3.863 4.120 -0.004 0.000 0.246 124 V C 2.552 178.719 176.094 0.120 0.000 1.049 124 V CA 1.980 64.371 62.300 0.151 0.000 1.024 124 V CB -0.754 31.105 31.823 0.060 0.000 0.648 124 V HN 0.581 nan 8.190 nan 0.000 0.447 125 L N -0.342 120.916 121.223 0.058 0.000 2.127 125 L HA -0.210 4.128 4.340 -0.004 0.000 0.211 125 L C 2.528 179.415 176.870 0.029 0.000 1.089 125 L CA 1.557 56.419 54.840 0.038 0.000 0.757 125 L CB -0.657 41.413 42.059 0.018 0.000 0.899 125 L HN 0.401 nan 8.230 nan 0.000 0.434 126 E N -0.823 119.366 120.200 -0.018 0.000 2.118 126 E HA -0.226 4.122 4.350 -0.004 0.000 0.195 126 E C 2.087 178.620 176.600 -0.111 0.000 0.992 126 E CA 1.119 57.457 56.400 -0.104 0.000 0.804 126 E CB -0.065 29.505 29.700 -0.215 0.000 0.741 126 E HN 0.602 nan 8.360 nan 0.000 0.458 127 H N -0.547 118.582 119.070 0.098 0.000 2.448 127 H HA 0.002 4.556 4.556 -0.004 0.000 0.292 127 H C 2.340 177.831 175.328 0.271 0.000 1.035 127 H CA 0.758 56.912 56.048 0.177 0.000 1.349 127 H CB 0.137 30.023 29.762 0.207 0.000 1.425 127 H HN 0.034 nan 8.280 nan 0.000 0.539 128 V N 0.783 120.868 119.914 0.284 0.000 2.295 128 V HA -0.203 3.915 4.120 -0.004 0.000 0.246 128 V C 2.766 178.972 176.094 0.186 0.000 1.049 128 V CA 1.265 63.721 62.300 0.259 0.000 1.024 128 V CB -0.646 31.240 31.823 0.105 0.000 0.648 128 V HN 0.150 nan 8.190 nan 0.000 0.447 129 V N 0.439 120.413 119.914 0.100 0.000 2.287 129 V HA -0.261 3.857 4.120 -0.004 0.000 0.248 129 V C 2.655 178.775 176.094 0.043 0.000 1.053 129 V CA 2.198 64.531 62.300 0.054 0.000 1.027 129 V CB -1.126 30.710 31.823 0.022 0.000 0.646 129 V HN 0.567 nan 8.190 nan 0.000 0.447 130 A N -1.454 121.388 122.820 0.036 0.000 2.119 130 A HA -0.138 4.180 4.320 -0.004 0.000 0.217 130 A C 1.502 179.083 177.584 -0.004 0.000 1.153 130 A CA 0.975 53.019 52.037 0.012 0.000 0.692 130 A CB -0.468 18.530 19.000 -0.003 0.000 0.799 130 A HN 0.709 nan 8.150 nan 0.000 0.458 131 Q N -0.659 119.156 119.800 0.025 0.000 2.451 131 Q HA -0.234 4.103 4.340 -0.004 0.000 0.305 131 Q C -0.430 175.351 176.000 -0.365 0.000 1.345 131 Q CA 0.878 56.587 55.803 -0.156 0.000 0.854 131 Q CB -1.137 27.540 28.738 -0.101 0.000 1.162 131 Q HN 0.828 nan 8.270 nan 0.000 0.440 132 D N -1.207 119.054 120.400 -0.232 0.000 2.469 132 D HA 0.061 4.699 4.640 -0.004 0.000 0.215 132 D C 0.089 176.336 176.300 -0.088 0.000 1.154 132 D CA -0.064 53.851 54.000 -0.143 0.000 0.832 132 D CB -0.395 40.419 40.800 0.024 0.000 1.008 132 D HN 0.478 nan 8.370 nan 0.000 0.506 133 Y N 0.851 121.204 120.300 0.087 0.000 2.457 133 Y HA 0.388 4.936 4.550 -0.004 0.000 0.341 133 Y C 0.954 176.875 175.900 0.035 0.000 1.240 133 Y CA -1.245 56.872 58.100 0.029 0.000 1.437 133 Y CB 0.408 38.874 38.460 0.011 0.000 1.328 133 Y HN -0.333 nan 8.280 nan 0.000 0.588 134 R N 1.038 121.650 120.500 0.186 0.000 2.707 134 R HA 0.590 4.927 4.340 -0.004 0.000 0.270 134 R C -1.220 175.226 176.300 0.242 0.000 1.083 134 R CA -0.726 55.461 56.100 0.146 0.000 1.182 134 R CB 0.762 31.134 30.300 0.120 0.000 1.084 134 R HN 0.575 nan 8.270 nan 0.000 0.528 135 V N 1.532 121.555 119.914 0.182 0.000 2.623 135 V HA 0.203 4.320 4.120 -0.004 0.000 0.304 135 V C -0.530 175.662 176.094 0.163 0.000 1.054 135 V CA -0.799 61.625 62.300 0.207 0.000 0.882 135 V CB 1.693 33.629 31.823 0.188 0.000 1.002 135 V HN 0.892 nan 8.190 nan 0.000 0.424 136 E N 2.494 122.813 120.200 0.197 0.000 2.320 136 E HA 0.595 4.943 4.350 -0.004 0.000 0.264 136 E C -1.432 175.267 176.600 0.166 0.000 0.923 136 E CA -1.072 55.419 56.400 0.151 0.000 0.796 136 E CB 1.973 31.750 29.700 0.129 0.000 1.262 136 E HN 0.492 nan 8.360 nan 0.000 0.428 137 D N 0.985 121.447 120.400 0.103 0.000 2.312 137 D HA 0.170 4.808 4.640 -0.004 0.000 0.252 137 D C -0.582 175.743 176.300 0.041 0.000 1.150 137 D CA -0.233 53.822 54.000 0.092 0.000 0.870 137 D CB 1.250 42.082 40.800 0.053 0.000 1.153 137 D HN 0.214 nan 8.370 nan 0.000 0.457 138 R N 2.455 122.985 120.500 0.051 0.000 2.295 138 R HA 0.202 4.540 4.340 -0.004 0.000 0.324 138 R C -0.634 175.665 176.300 -0.001 0.000 0.968 138 R CA -0.854 55.185 56.100 -0.102 0.000 0.837 138 R CB 0.410 30.465 30.300 -0.409 0.000 1.133 138 R HN 0.298 nan 8.270 nan 0.000 0.450 139 L N 3.009 124.213 121.223 -0.031 0.000 2.628 139 L HA 0.171 4.509 4.340 -0.004 0.000 0.292 139 L C -0.950 175.961 176.870 0.068 0.000 1.250 139 L CA 1.277 56.123 54.840 0.010 0.000 0.892 139 L CB 0.053 42.103 42.059 -0.016 0.000 1.138 139 L HN 0.719 nan 8.230 nan 0.000 0.502 140 T N 5.857 120.471 114.554 0.100 0.000 2.906 140 T HA 0.623 4.971 4.350 -0.004 0.000 0.295 140 T C -0.393 174.401 174.700 0.158 0.000 1.061 140 T CA -0.599 61.610 62.100 0.182 0.000 1.000 140 T CB 1.329 70.308 68.868 0.185 0.000 1.103 140 T HN 0.618 nan 8.240 nan 0.000 0.486 141 L N 2.053 123.397 121.223 0.201 0.000 2.295 141 L HA 0.472 4.810 4.340 -0.004 0.000 0.285 141 L C 0.045 177.027 176.870 0.187 0.000 1.035 141 L CA -0.909 54.023 54.840 0.153 0.000 0.806 141 L CB 1.079 43.207 42.059 0.114 0.000 1.214 141 L HN 0.506 nan 8.230 nan 0.000 0.426 142 D N 2.170 122.650 120.400 0.134 0.000 2.264 142 D HA 0.289 4.927 4.640 -0.004 0.000 0.250 142 D C -1.027 175.333 176.300 0.100 0.000 1.113 142 D CA 0.109 54.186 54.000 0.129 0.000 0.871 142 D CB 2.195 43.047 40.800 0.087 0.000 1.167 142 D HN 0.144 nan 8.370 nan 0.000 0.447 143 V N 4.945 124.918 119.914 0.098 0.000 2.483 143 V HA 0.478 4.596 4.120 -0.004 0.000 0.297 143 V C -0.781 175.343 176.094 0.049 0.000 1.027 143 V CA -0.603 61.734 62.300 0.061 0.000 0.855 143 V CB 1.695 33.543 31.823 0.042 0.000 0.995 143 V HN 0.319 nan 8.190 nan 0.000 0.424 144 V N 6.742 126.678 119.914 0.036 0.000 2.555 144 V HA 0.792 4.910 4.120 -0.004 0.000 0.302 144 V C -0.756 175.347 176.094 0.015 0.000 1.038 144 V CA -0.364 61.952 62.300 0.027 0.000 0.887 144 V CB 1.990 33.830 31.823 0.028 0.000 0.991 144 V HN 0.679 nan 8.190 nan 0.000 0.434 145 V N 6.169 126.089 119.914 0.009 0.000 2.383 145 V HA 0.574 4.692 4.120 -0.004 0.000 0.275 145 V C 0.307 176.403 176.094 0.002 0.000 1.036 145 V CA -0.462 61.838 62.300 0.001 0.000 0.889 145 V CB 1.011 32.829 31.823 -0.008 0.000 0.985 145 V HN 1.014 nan 8.190 nan 0.000 0.459 146 R N 3.657 124.157 120.500 0.001 0.000 2.393 146 R HA 0.485 4.823 4.340 -0.004 0.000 0.315 146 R C -0.761 175.538 176.300 -0.002 0.000 0.952 146 R CA -0.437 55.663 56.100 0.001 0.000 0.842 146 R CB 1.361 31.662 30.300 0.003 0.000 1.163 146 R HN 0.776 nan 8.270 nan 0.000 0.450 147 Q N 1.937 121.736 119.800 -0.002 0.000 2.340 147 Q HA 0.277 4.614 4.340 -0.004 0.000 0.268 147 Q C -0.145 175.853 176.000 -0.003 0.000 1.031 147 Q CA -0.177 55.624 55.803 -0.004 0.000 0.804 147 Q CB 2.028 30.763 28.738 -0.005 0.000 1.286 147 Q HN 0.990 nan 8.270 nan 0.000 0.448 148 G N 1.973 110.771 108.800 -0.004 0.000 2.395 148 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.300 148 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.300 148 G C 0.776 175.675 174.900 -0.002 0.000 0.998 148 G CA 0.931 46.029 45.100 -0.004 0.000 1.046 148 G HN 1.287 nan 8.290 nan 0.000 0.513 149 G N -1.079 107.720 108.800 -0.001 0.000 2.184 149 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.264 149 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.264 149 G C 0.508 175.409 174.900 0.002 0.000 0.975 149 G CA 1.402 46.502 45.100 0.000 0.000 0.642 149 G HN 1.938 nan 8.290 nan 0.000 0.536 150 R N -0.099 120.402 120.500 0.002 0.000 2.807 150 R HA 0.693 5.031 4.340 -0.004 0.000 0.276 150 R C -0.307 175.996 176.300 0.005 0.000 0.979 150 R CA -1.324 54.779 56.100 0.004 0.000 0.928 150 R CB 1.183 31.486 30.300 0.004 0.000 1.191 150 R HN 0.213 nan 8.270 nan 0.000 0.471 151 I N 3.620 124.194 120.570 0.007 0.000 2.494 151 I HA -0.037 4.131 4.170 -0.004 0.000 0.289 151 I C 1.545 177.667 176.117 0.008 0.000 1.106 151 I CA -0.179 61.127 61.300 0.009 0.000 1.369 151 I CB 1.292 39.300 38.000 0.014 0.000 1.410 151 I HN 0.590 nan 8.210 nan 0.000 0.523 152 V N 2.046 121.963 119.914 0.006 0.000 3.621 152 V HA 0.368 4.485 4.120 -0.004 0.000 0.263 152 V C 0.518 176.615 176.094 0.004 0.000 1.272 152 V CA 0.359 62.661 62.300 0.004 0.000 1.080 152 V CB 0.070 31.892 31.823 -0.001 0.000 0.816 152 V HN 0.791 nan 8.190 nan 0.000 0.451 153 N N 0.937 119.640 118.700 0.005 0.000 2.708 153 N HA 0.539 5.277 4.740 -0.004 0.000 0.257 153 N C -1.498 174.022 175.510 0.017 0.000 1.373 153 N CA -0.533 52.522 53.050 0.007 0.000 0.843 153 N CB 2.978 41.462 38.487 -0.005 0.000 1.503 153 N HN 0.586 nan 8.380 nan 0.000 0.504 154 R N 0.269 120.786 120.500 0.028 0.000 2.626 154 R HA 0.788 5.126 4.340 -0.004 0.000 0.274 154 R C -1.063 175.278 176.300 0.068 0.000 1.031 154 R CA -0.694 55.435 56.100 0.049 0.000 0.898 154 R CB 1.167 31.501 30.300 0.057 0.000 1.222 154 R HN 0.544 nan 8.270 nan 0.000 0.455 155 G N 2.002 110.852 108.800 0.084 0.000 2.788 155 G HA2 0.651 4.608 3.960 -0.004 0.000 0.293 155 G HA3 0.651 4.608 3.960 -0.004 0.000 0.293 155 G C -1.846 173.170 174.900 0.194 0.000 1.392 155 G CA -0.776 44.384 45.100 0.099 0.000 0.810 155 G HN 0.690 nan 8.290 nan 0.000 0.508 156 W N -1.309 120.009 121.300 0.030 0.000 3.062 156 W HA 0.837 5.495 4.660 -0.004 0.000 0.336 156 W C -1.012 175.539 176.519 0.053 0.000 1.224 156 W CA -1.303 56.065 57.345 0.039 0.000 1.159 156 W CB 1.348 30.830 29.460 0.038 0.000 1.454 156 W HN 1.364 nan 8.180 nan 0.000 0.569 157 A N 1.931 124.868 122.820 0.195 0.000 2.574 157 A HA 0.567 4.885 4.320 -0.004 0.000 0.297 157 A C -1.026 176.727 177.584 0.280 0.000 1.062 157 A CA -0.425 51.595 52.037 -0.029 0.000 0.686 157 A CB 1.873 20.842 19.000 -0.051 0.000 1.285 157 A HN 0.918 nan 8.150 nan 0.000 0.403 158 L N 1.042 122.421 121.223 0.260 0.000 2.408 158 L HA 0.340 4.678 4.340 -0.004 0.000 0.215 158 L C 1.084 178.058 176.870 0.173 0.000 1.081 158 L CA 1.758 56.786 54.840 0.314 0.000 0.840 158 L CB -0.247 42.095 42.059 0.472 0.000 1.002 158 L HN 0.730 nan 8.230 nan 0.000 0.468 159 N N -0.484 118.287 118.700 0.119 0.000 2.426 159 N HA 0.138 4.876 4.740 -0.004 0.000 0.205 159 N C -0.645 174.900 175.510 0.060 0.000 1.040 159 N CA 0.904 54.003 53.050 0.082 0.000 0.990 159 N CB 0.404 38.943 38.487 0.088 0.000 1.215 159 N HN 0.433 nan 8.380 nan 0.000 0.491 160 E N -1.154 119.081 120.200 0.057 0.000 2.392 160 E HA 0.429 4.777 4.350 -0.004 0.000 0.279 160 E C -1.543 175.090 176.600 0.055 0.000 0.964 160 E CA -0.730 55.709 56.400 0.065 0.000 0.777 160 E CB 2.440 32.201 29.700 0.101 0.000 1.249 160 E HN -0.200 nan 8.360 nan 0.000 0.449 161 V N 1.352 121.301 119.914 0.059 0.000 2.383 161 V HA 0.539 4.656 4.120 -0.004 0.000 0.275 161 V C -0.398 175.757 176.094 0.102 0.000 1.036 161 V CA -0.547 61.791 62.300 0.062 0.000 0.889 161 V CB 1.331 33.180 31.823 0.044 0.000 0.985 161 V HN 0.672 nan 8.190 nan 0.000 0.459 162 S N 5.843 121.638 115.700 0.157 0.000 2.594 162 S HA 0.537 5.005 4.470 -0.004 0.000 0.322 162 S C -0.843 173.882 174.600 0.208 0.000 1.085 162 S CA -0.600 57.730 58.200 0.217 0.000 1.116 162 S CB 0.729 64.137 63.200 0.346 0.000 0.979 162 S HN 0.622 nan 8.310 nan 0.000 0.465 163 L N 5.277 126.584 121.223 0.140 0.000 2.313 163 L HA 0.597 4.935 4.340 -0.004 0.000 0.282 163 L C -0.275 176.686 176.870 0.150 0.000 1.092 163 L CA 0.770 55.674 54.840 0.107 0.000 0.831 163 L CB 0.529 42.631 42.059 0.071 0.000 1.159 163 L HN 0.713 nan 8.230 nan 0.000 0.442 164 E N 3.952 124.249 120.200 0.163 0.000 2.293 164 E HA 0.305 4.652 4.350 -0.004 0.000 0.270 164 E C -1.140 175.542 176.600 0.137 0.000 0.879 164 E CA -1.084 55.433 56.400 0.194 0.000 0.756 164 E CB 1.771 31.666 29.700 0.325 0.000 1.208 164 E HN 0.584 nan 8.360 nan 0.000 0.428 165 K N 0.919 121.389 120.400 0.117 0.000 2.485 165 K HA 0.121 4.438 4.320 -0.004 0.000 0.277 165 K C 0.752 177.395 176.600 0.072 0.000 0.990 165 K CA 0.226 56.563 56.287 0.083 0.000 0.994 165 K CB 0.713 33.254 32.500 0.068 0.000 0.906 165 K HN 0.631 nan 8.250 nan 0.000 0.488 166 G N 3.551 112.379 108.800 0.048 0.000 2.637 166 G HA2 -0.073 3.884 3.960 -0.004 0.000 0.215 166 G HA3 -0.073 3.884 3.960 -0.004 0.000 0.215 166 G C -1.513 173.380 174.900 -0.012 0.000 1.289 166 G CA 0.007 45.123 45.100 0.026 0.000 0.816 166 G HN 0.604 nan 8.290 nan 0.000 0.580 167 P HA 0.234 nan 4.420 nan 0.000 0.267 167 P C 0.481 177.741 177.300 -0.066 0.000 1.200 167 P CA -0.023 62.992 63.100 -0.141 0.000 0.772 167 P CB 0.684 32.180 31.700 -0.341 0.000 0.855 168 R N 1.157 121.627 120.500 -0.050 0.000 2.193 168 R HA -0.034 4.304 4.340 -0.004 0.000 0.213 168 R C 1.508 177.794 176.300 -0.023 0.000 1.055 168 R CA 0.594 56.682 56.100 -0.021 0.000 0.995 168 R CB -0.453 29.838 30.300 -0.013 0.000 0.893 168 R HN 0.349 nan 8.270 nan 0.000 0.459 169 L N -0.028 121.167 121.223 -0.046 0.000 1.913 169 L HA -0.029 4.309 4.340 -0.004 0.000 0.217 169 L C 1.944 178.802 176.870 -0.020 0.000 1.086 169 L CA 2.106 56.924 54.840 -0.035 0.000 0.772 169 L CB -1.656 40.372 42.059 -0.052 0.000 0.887 169 L HN 0.207 nan 8.230 nan 0.000 0.432 170 G N -1.346 107.441 108.800 -0.022 0.000 3.022 170 G HA2 0.357 4.315 3.960 -0.004 0.000 0.157 170 G HA3 0.357 4.315 3.960 -0.004 0.000 0.157 170 G C -0.759 174.152 174.900 0.019 0.000 1.691 170 G CA 0.173 45.276 45.100 0.005 0.000 1.079 170 G HN 0.137 nan 8.290 nan 0.000 0.549 171 V N -0.141 119.795 119.914 0.036 0.000 2.925 171 V HA 0.516 4.633 4.120 -0.004 0.000 0.311 171 V C -0.862 175.273 176.094 0.068 0.000 1.104 171 V CA -0.853 61.479 62.300 0.053 0.000 0.954 171 V CB 2.002 33.852 31.823 0.045 0.000 1.022 171 V HN 0.444 nan 8.190 nan 0.000 0.427 172 L N 5.151 126.422 121.223 0.079 0.000 2.276 172 L HA 0.548 4.886 4.340 -0.004 0.000 0.286 172 L C 0.877 177.784 176.870 0.061 0.000 1.061 172 L CA -0.291 54.592 54.840 0.072 0.000 0.807 172 L CB 1.220 43.323 42.059 0.072 0.000 1.177 172 L HN 0.774 nan 8.230 nan 0.000 0.429 173 G N 3.129 111.947 108.800 0.030 0.000 2.355 173 G HA2 0.478 4.436 3.960 -0.004 0.000 0.276 173 G HA3 0.478 4.436 3.960 -0.004 0.000 0.276 173 G C -0.237 174.619 174.900 -0.074 0.000 1.198 173 G CA -0.228 44.865 45.100 -0.012 0.000 0.876 173 G HN 0.486 nan 8.290 nan 0.000 0.478 174 V N 0.358 120.157 119.914 -0.191 0.000 3.102 174 V HA 0.839 4.957 4.120 -0.004 0.000 0.312 174 V C -0.570 175.320 176.094 -0.340 0.000 1.135 174 V CA -1.115 61.043 62.300 -0.237 0.000 1.022 174 V CB 1.930 33.612 31.823 -0.235 0.000 1.056 174 V HN 0.507 nan 8.190 nan 0.000 0.436 175 V N 1.962 121.734 119.914 -0.236 0.000 2.487 175 V HA 0.532 4.650 4.120 -0.004 0.000 0.298 175 V C -0.148 175.849 176.094 -0.160 0.000 1.028 175 V CA -0.547 61.625 62.300 -0.214 0.000 0.860 175 V CB 1.640 33.397 31.823 -0.110 0.000 0.991 175 V HN 0.793 nan 8.190 nan 0.000 0.427 176 V N 4.435 124.264 119.914 -0.141 0.000 2.439 176 V HA 0.445 4.563 4.120 -0.004 0.000 0.282 176 V C 0.079 176.179 176.094 0.009 0.000 1.039 176 V CA -0.280 62.003 62.300 -0.028 0.000 0.913 176 V CB 1.534 33.395 31.823 0.065 0.000 0.983 176 V HN 0.977 nan 8.190 nan 0.000 0.460 177 E N 4.549 124.757 120.200 0.013 0.000 2.234 177 E HA 0.389 4.737 4.350 -0.004 0.000 0.266 177 E C -0.578 176.038 176.600 0.026 0.000 0.877 177 E CA -0.690 55.719 56.400 0.015 0.000 0.758 177 E CB 1.781 31.482 29.700 0.002 0.000 1.170 177 E HN 0.421 nan 8.360 nan 0.000 0.415 178 I N 2.056 122.644 120.570 0.029 0.000 3.313 178 I HA 0.082 4.249 4.170 -0.004 0.000 0.233 178 I C 0.484 176.615 176.117 0.023 0.000 1.050 178 I CA 0.601 61.921 61.300 0.032 0.000 1.499 178 I CB -0.215 37.810 38.000 0.042 0.000 1.373 178 I HN 0.560 nan 8.210 nan 0.000 0.458 179 D N 0.685 121.096 120.400 0.018 0.000 2.551 179 D HA 0.432 5.069 4.640 -0.004 0.000 0.294 179 D C 0.800 177.106 176.300 0.010 0.000 1.201 179 D CA 0.340 54.349 54.000 0.014 0.000 0.941 179 D CB 0.663 41.471 40.800 0.012 0.000 0.995 179 D HN 0.567 nan 8.370 nan 0.000 0.502 180 G N 1.867 110.673 108.800 0.009 0.000 2.179 180 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.260 180 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.260 180 G C 0.437 175.339 174.900 0.004 0.000 0.977 180 G CA -0.246 44.857 45.100 0.006 0.000 0.641 180 G HN 0.299 nan 8.290 nan 0.000 0.533 181 R N 0.096 120.599 120.500 0.006 0.000 2.621 181 R HA 0.499 4.837 4.340 -0.004 0.000 0.284 181 R C -2.817 173.487 176.300 0.007 0.000 0.998 181 R CA -2.098 54.004 56.100 0.004 0.000 0.895 181 R CB 2.021 32.322 30.300 0.002 0.000 1.195 181 R HN 0.133 nan 8.270 nan 0.000 0.450 182 P HA 0.053 nan 4.420 nan 0.000 0.271 182 P C 0.269 177.579 177.300 0.016 0.000 1.216 182 P CA -0.093 63.010 63.100 0.005 0.000 0.771 182 P CB 1.462 33.160 31.700 -0.003 0.000 0.864 183 V N 2.175 122.113 119.914 0.040 0.000 2.908 183 V HA 0.173 4.290 4.120 -0.004 0.000 0.240 183 V C 0.440 176.600 176.094 0.111 0.000 1.117 183 V CA 1.214 63.554 62.300 0.065 0.000 1.133 183 V CB 0.469 32.354 31.823 0.104 0.000 0.857 183 V HN 0.605 nan 8.190 nan 0.000 0.478 184 S N -0.647 115.140 115.700 0.145 0.000 2.550 184 S HA 0.819 5.287 4.470 -0.004 0.000 0.270 184 S C -0.914 173.695 174.600 0.015 0.000 1.145 184 S CA 0.048 58.374 58.200 0.211 0.000 0.852 184 S CB 1.816 65.342 63.200 0.543 0.000 1.119 184 S HN 0.671 nan 8.310 nan 0.000 0.465 185 A N 2.085 124.910 122.820 0.007 0.000 2.355 185 A HA 0.990 5.308 4.320 -0.004 0.000 0.317 185 A C -1.079 176.464 177.584 -0.069 0.000 1.094 185 A CA -0.642 51.276 52.037 -0.199 0.000 0.764 185 A CB 0.347 19.296 19.000 -0.085 0.000 1.230 185 A HN 1.030 nan 8.150 nan 0.000 0.448 186 F N -0.316 119.666 119.950 0.055 0.000 2.773 186 F HA 0.730 5.255 4.527 -0.005 0.000 0.314 186 F C 0.163 175.997 175.800 0.057 0.000 1.160 186 F CA -0.834 57.204 58.000 0.063 0.000 0.920 186 F CB 0.616 39.655 39.000 0.065 0.000 1.323 186 F HN 0.799 nan 8.300 nan 0.000 0.457 187 G N -0.410 108.589 108.800 0.332 0.000 2.448 187 G HA2 0.604 4.562 3.960 -0.004 0.000 0.285 187 G HA3 0.604 4.562 3.960 -0.004 0.000 0.285 187 G C -0.918 174.194 174.900 0.354 0.000 1.176 187 G CA -0.163 45.083 45.100 0.243 0.000 0.852 187 G HN 1.614 nan 8.290 nan 0.000 0.530 188 C N -0.225 119.232 119.300 0.261 0.000 3.306 188 C HA 0.530 4.988 4.460 -0.004 0.000 0.335 188 C C 0.482 175.557 174.990 0.141 0.000 1.382 188 C CA -0.868 58.284 59.018 0.223 0.000 1.254 188 C CB 1.333 29.279 27.740 0.343 0.000 1.555 188 C HN 0.521 nan 8.230 nan 0.000 0.463 189 D N 0.540 121.002 120.400 0.103 0.000 2.269 189 D HA 0.402 5.040 4.640 -0.004 0.000 0.208 189 D C 1.070 177.438 176.300 0.114 0.000 0.963 189 D CA 2.366 56.423 54.000 0.095 0.000 0.864 189 D CB 0.173 41.023 40.800 0.083 0.000 0.936 189 D HN 1.273 nan 8.370 nan 0.000 0.505 190 G N -1.697 107.178 108.800 0.124 0.000 2.327 190 G HA2 0.345 4.303 3.960 -0.004 0.000 0.291 190 G HA3 0.345 4.303 3.960 -0.004 0.000 0.291 190 G C -1.934 173.041 174.900 0.125 0.000 1.290 190 G CA -0.591 44.586 45.100 0.127 0.000 0.857 190 G HN -0.038 nan 8.290 nan 0.000 0.520 191 V N 0.491 120.469 119.914 0.106 0.000 2.808 191 V HA 0.614 4.732 4.120 -0.004 0.000 0.308 191 V C -0.888 175.240 176.094 0.057 0.000 1.099 191 V CA -0.876 61.477 62.300 0.088 0.000 0.920 191 V CB 1.788 33.681 31.823 0.117 0.000 1.014 191 V HN 0.722 nan 8.190 nan 0.000 0.425 192 L N 4.436 125.667 121.223 0.013 0.000 2.309 192 L HA 0.670 5.008 4.340 -0.004 0.000 0.282 192 L C -0.286 176.597 176.870 0.022 0.000 1.036 192 L CA -0.323 54.524 54.840 0.012 0.000 0.806 192 L CB 1.844 43.868 42.059 -0.059 0.000 1.220 192 L HN 0.456 nan 8.230 nan 0.000 0.429 193 V N 2.533 122.470 119.914 0.038 0.000 2.376 193 V HA 0.524 4.642 4.120 -0.004 0.000 0.287 193 V C 0.037 176.152 176.094 0.036 0.000 1.015 193 V CA -0.459 61.861 62.300 0.034 0.000 0.834 193 V CB 1.645 33.492 31.823 0.040 0.000 1.001 193 V HN 0.864 nan 8.190 nan 0.000 0.428 194 S N 3.673 119.387 115.700 0.025 0.000 2.566 194 S HA 0.755 5.223 4.470 -0.004 0.000 0.298 194 S C 0.102 174.710 174.600 0.013 0.000 1.083 194 S CA -0.133 58.081 58.200 0.023 0.000 0.978 194 S CB 2.017 65.225 63.200 0.014 0.000 1.073 194 S HN 0.955 nan 8.310 nan 0.000 0.491 195 T N 1.822 116.382 114.554 0.010 0.000 2.816 195 T HA 0.446 4.793 4.350 -0.004 0.000 0.282 195 T C -1.984 172.684 174.700 -0.052 0.000 0.993 195 T CA -1.360 60.732 62.100 -0.013 0.000 0.994 195 T CB 0.256 69.120 68.868 -0.006 0.000 1.025 195 T HN 0.381 nan 8.240 nan 0.000 0.529 196 P HA -0.094 nan 4.420 nan 0.000 0.216 196 P C 1.681 178.850 177.300 -0.219 0.000 1.153 196 P CA 1.348 64.364 63.100 -0.140 0.000 0.858 196 P CB -0.342 31.269 31.700 -0.149 0.000 0.789 197 T N -1.059 113.366 114.554 -0.215 0.000 2.720 197 T HA -0.135 4.213 4.350 -0.004 0.000 0.268 197 T C 1.968 176.579 174.700 -0.148 0.000 1.037 197 T CA 1.843 63.807 62.100 -0.225 0.000 1.144 197 T CB -1.358 67.390 68.868 -0.199 0.000 0.864 197 T HN 0.220 nan 8.240 nan 0.000 0.444 198 G N 1.179 109.936 108.800 -0.070 0.000 2.679 198 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.212 198 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.212 198 G C 1.732 176.617 174.900 -0.025 0.000 1.137 198 G CA 0.984 46.072 45.100 -0.020 0.000 0.787 198 G HN 0.627 nan 8.290 nan 0.000 0.534 199 S N -0.737 114.922 115.700 -0.068 0.000 2.474 199 S HA -0.069 4.399 4.470 -0.004 0.000 0.235 199 S C 1.988 176.605 174.600 0.028 0.000 0.997 199 S CA 1.712 59.900 58.200 -0.020 0.000 0.949 199 S CB -0.297 62.880 63.200 -0.037 0.000 0.766 199 S HN 0.143 nan 8.310 nan 0.000 0.517 200 T N 0.719 115.214 114.554 -0.098 0.000 3.081 200 T HA 0.558 4.906 4.350 -0.004 0.000 0.255 200 T C 1.093 175.782 174.700 -0.019 0.000 1.113 200 T CA 0.570 62.547 62.100 -0.204 0.000 1.082 200 T CB -0.297 68.157 68.868 -0.690 0.000 0.939 200 T HN 0.621 nan 8.240 nan 0.000 0.506 201 A N -0.010 122.851 122.820 0.068 0.000 3.748 201 A HA 0.409 4.727 4.320 -0.004 0.000 0.180 201 A C 1.322 179.064 177.584 0.264 0.000 1.758 201 A CA -0.154 51.971 52.037 0.146 0.000 1.736 201 A CB -1.101 17.969 19.000 0.116 0.000 1.559 201 A HN 0.297 nan 8.150 nan 0.000 0.575 202 Y N 0.624 120.976 120.300 0.086 0.000 2.274 202 Y HA -0.044 4.504 4.550 -0.003 0.000 0.290 202 Y C 2.555 178.505 175.900 0.082 0.000 1.145 202 Y CA 1.068 59.215 58.100 0.078 0.000 1.203 202 Y CB -0.874 37.608 38.460 0.036 0.000 0.984 202 Y HN 0.405 nan 8.280 nan 0.000 0.533 203 A N -0.278 122.575 122.820 0.056 0.000 1.940 203 A HA -0.239 4.079 4.320 -0.004 0.000 0.219 203 A C 2.233 179.815 177.584 -0.004 0.000 1.176 203 A CA 1.621 53.628 52.037 -0.050 0.000 0.631 203 A CB -1.530 17.466 19.000 -0.006 0.000 0.814 203 A HN 0.559 nan 8.150 nan 0.000 0.446 204 F N 1.497 121.428 119.950 -0.032 0.000 2.102 204 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 204 F C 2.557 178.344 175.800 -0.022 0.000 1.105 204 F CA 1.990 59.976 58.000 -0.022 0.000 1.239 204 F CB -0.352 38.670 39.000 0.037 0.000 0.991 204 F HN 0.212 nan 8.300 nan 0.000 0.474 205 S N 0.460 116.281 115.700 0.201 0.000 2.387 205 S HA -0.210 4.258 4.470 -0.004 0.000 0.230 205 S C 2.010 176.554 174.600 -0.094 0.000 1.035 205 S CA 1.145 59.411 58.200 0.109 0.000 1.014 205 S CB -0.874 62.492 63.200 0.275 0.000 0.836 205 S HN 0.511 nan 8.310 nan 0.000 0.466 206 A N 0.073 122.781 122.820 -0.186 0.000 2.251 206 A HA 0.528 4.846 4.320 -0.004 0.000 0.209 206 A C 1.529 178.971 177.584 -0.237 0.000 1.187 206 A CA 0.691 52.581 52.037 -0.245 0.000 0.823 206 A CB -0.558 18.216 19.000 -0.377 0.000 0.846 206 A HN 0.902 nan 8.150 nan 0.000 0.486 207 G N -1.989 106.644 108.800 -0.279 0.000 2.168 207 G HA2 0.026 3.984 3.960 -0.004 0.000 0.197 207 G HA3 0.026 3.984 3.960 -0.004 0.000 0.197 207 G C 0.649 175.393 174.900 -0.260 0.000 0.997 207 G CA 0.006 44.929 45.100 -0.295 0.000 0.658 207 G HN 1.281 nan 8.290 nan 0.000 0.513 208 G N 0.565 109.236 108.800 -0.216 0.000 2.594 208 G HA2 0.566 4.524 3.960 -0.004 0.000 0.243 208 G HA3 0.566 4.524 3.960 -0.004 0.000 0.243 208 G C -1.181 173.670 174.900 -0.081 0.000 1.229 208 G CA -0.130 44.898 45.100 -0.121 0.000 0.843 208 G HN 0.298 nan 8.290 nan 0.000 0.578 209 P HA 0.242 nan 4.420 nan 0.000 0.274 209 P C -0.409 176.963 177.300 0.120 0.000 1.246 209 P CA -0.459 62.666 63.100 0.041 0.000 0.795 209 P CB 1.150 32.871 31.700 0.036 0.000 1.006 210 V N 2.334 122.364 119.914 0.193 0.000 2.406 210 V HA 0.129 4.247 4.120 -0.004 0.000 0.272 210 V C 0.412 176.666 176.094 0.266 0.000 1.043 210 V CA -0.230 62.205 62.300 0.225 0.000 0.915 210 V CB 0.319 32.306 31.823 0.274 0.000 0.988 210 V HN 0.318 nan 8.190 nan 0.000 0.466 211 L N 4.624 125.906 121.223 0.099 0.000 2.325 211 L HA 0.468 4.806 4.340 -0.004 0.000 0.278 211 L C 0.002 176.788 176.870 -0.140 0.000 1.023 211 L CA -0.340 54.564 54.840 0.106 0.000 0.811 211 L CB 1.296 43.353 42.059 -0.003 0.000 1.249 211 L HN 0.575 nan 8.230 nan 0.000 0.431 212 W N 4.292 125.357 121.300 -0.392 0.000 2.216 212 W HA 0.162 4.820 4.660 -0.003 0.000 0.326 212 W C -1.247 174.928 176.519 -0.575 0.000 1.319 212 W CA -1.172 55.785 57.345 -0.646 0.000 1.213 212 W CB 1.430 30.727 29.460 -0.272 0.000 1.171 212 W HN 0.448 nan 8.180 nan 0.000 0.557 213 P HA -0.155 nan 4.420 nan 0.000 0.230 213 P C 0.736 177.883 177.300 -0.255 0.000 1.158 213 P CA 1.301 64.127 63.100 -0.456 0.000 0.769 213 P CB 0.238 31.627 31.700 -0.519 0.000 0.807 214 D N -0.401 119.917 120.400 -0.136 0.000 2.178 214 D HA -0.075 4.563 4.640 -0.004 0.000 0.201 214 D C 0.801 177.074 176.300 -0.045 0.000 0.980 214 D CA 0.459 54.431 54.000 -0.047 0.000 0.842 214 D CB -0.360 40.473 40.800 0.055 0.000 0.948 214 D HN 0.101 nan 8.370 nan 0.000 0.472 215 L N 0.872 122.067 121.223 -0.046 0.000 2.395 215 L HA 0.273 4.611 4.340 -0.004 0.000 0.269 215 L C -0.549 176.291 176.870 -0.052 0.000 1.133 215 L CA -0.155 54.664 54.840 -0.036 0.000 0.812 215 L CB 1.121 43.169 42.059 -0.018 0.000 1.125 215 L HN -0.114 nan 8.230 nan 0.000 0.452 216 E N 4.678 124.857 120.200 -0.035 0.000 2.092 216 E HA 0.684 5.032 4.350 -0.004 0.000 0.271 216 E C -0.938 175.651 176.600 -0.018 0.000 0.919 216 E CA -0.557 55.825 56.400 -0.030 0.000 0.760 216 E CB 1.369 31.056 29.700 -0.022 0.000 1.106 216 E HN 0.802 nan 8.360 nan 0.000 0.408 217 A N 3.359 126.169 122.820 -0.017 0.000 2.586 217 A HA 0.655 4.973 4.320 -0.004 0.000 0.290 217 A C -1.488 176.094 177.584 -0.003 0.000 1.086 217 A CA -0.699 51.334 52.037 -0.007 0.000 0.665 217 A CB 1.056 20.052 19.000 -0.007 0.000 1.279 217 A HN 0.506 nan 8.150 nan 0.000 0.423 218 I N 0.528 121.102 120.570 0.006 0.000 2.509 218 I HA 0.532 4.700 4.170 -0.004 0.000 0.293 218 I C -1.004 175.120 176.117 0.011 0.000 1.020 218 I CA -0.784 60.523 61.300 0.011 0.000 1.088 218 I CB 1.877 39.889 38.000 0.020 0.000 1.267 218 I HN 0.590 nan 8.210 nan 0.000 0.430 219 L N 7.787 129.015 121.223 0.009 0.000 2.322 219 L HA 0.662 5.000 4.340 -0.004 0.000 0.281 219 L C -1.030 175.844 176.870 0.008 0.000 1.014 219 L CA -0.364 54.479 54.840 0.006 0.000 0.815 219 L CB 1.749 43.807 42.059 -0.003 0.000 1.247 219 L HN 0.324 nan 8.230 nan 0.000 0.421 220 V N 5.599 125.518 119.914 0.008 0.000 2.417 220 V HA 0.563 4.681 4.120 -0.004 0.000 0.291 220 V C -0.539 175.541 176.094 -0.023 0.000 1.024 220 V CA -0.641 61.665 62.300 0.010 0.000 0.861 220 V CB 1.636 33.481 31.823 0.038 0.000 0.985 220 V HN 0.536 nan 8.190 nan 0.000 0.436 221 V N 6.742 126.631 119.914 -0.042 0.000 2.380 221 V HA 0.352 4.470 4.120 -0.004 0.000 0.286 221 V C -2.498 173.540 176.094 -0.094 0.000 1.015 221 V CA -2.011 60.231 62.300 -0.096 0.000 0.834 221 V CB 1.722 33.469 31.823 -0.127 0.000 1.009 221 V HN 0.703 nan 8.190 nan 0.000 0.428 222 P HA 0.024 nan 4.420 nan 0.000 0.264 222 P C -0.327 176.879 177.300 -0.156 0.000 1.193 222 P CA 0.387 63.420 63.100 -0.110 0.000 0.763 222 P CB 0.296 31.802 31.700 -0.323 0.000 0.810 223 N N 3.535 122.182 118.700 -0.089 0.000 2.439 223 N HA 0.065 4.803 4.740 -0.004 0.000 0.249 223 N C -0.514 174.954 175.510 -0.069 0.000 1.003 223 N CA -0.430 52.557 53.050 -0.105 0.000 0.942 223 N CB -0.306 38.145 38.487 -0.060 0.000 1.115 223 N HN 0.245 nan 8.380 nan 0.000 0.505 224 N N 1.465 120.103 118.700 -0.103 0.000 2.669 224 N HA -0.210 4.528 4.740 -0.004 0.000 0.266 224 N C -1.075 174.395 175.510 -0.067 0.000 1.024 224 N CA 0.708 53.713 53.050 -0.074 0.000 0.766 224 N CB -0.958 37.519 38.487 -0.017 0.000 0.898 224 N HN 0.593 nan 8.380 nan 0.000 0.548 225 A N 0.973 123.679 122.820 -0.190 0.000 2.362 225 A HA 0.154 4.472 4.320 -0.004 0.000 0.276 225 A C 0.591 178.079 177.584 -0.160 0.000 1.153 225 A CA -0.346 51.526 52.037 -0.275 0.000 0.813 225 A CB 0.300 18.775 19.000 -0.874 0.000 1.081 225 A HN 0.473 nan 8.150 nan 0.000 0.507 226 H N 2.231 121.257 119.070 -0.073 0.000 3.045 226 H HA 0.481 5.035 4.556 -0.004 0.000 0.254 226 H C -0.152 175.165 175.328 -0.019 0.000 1.747 226 H CA 0.938 56.968 56.048 -0.030 0.000 1.444 226 H CB -0.372 29.404 29.762 0.024 0.000 1.778 226 H HN 0.791 nan 8.280 nan 0.000 0.544 227 A N 3.462 126.147 122.820 -0.225 0.000 2.604 227 A HA 0.195 4.513 4.320 -0.004 0.000 0.295 227 A C -0.250 177.246 177.584 -0.147 0.000 1.067 227 A CA -0.655 51.309 52.037 -0.123 0.000 0.683 227 A CB 0.753 19.705 19.000 -0.080 0.000 1.281 227 A HN 0.385 nan 8.150 nan 0.000 0.407 228 L N 0.276 121.468 121.223 -0.052 0.000 2.056 228 L HA 0.107 4.444 4.340 -0.004 0.000 0.207 228 L C 0.833 177.708 176.870 0.008 0.000 1.078 228 L CA 2.007 56.831 54.840 -0.027 0.000 0.749 228 L CB -0.783 41.291 42.059 0.025 0.000 0.901 228 L HN 0.682 nan 8.230 nan 0.000 0.433 229 F N -0.156 119.740 119.950 -0.092 0.000 2.313 229 F HA 0.559 5.085 4.527 -0.001 0.000 0.369 229 F C 0.810 176.507 175.800 -0.172 0.000 1.109 229 F CA -0.776 57.169 58.000 -0.091 0.000 1.132 229 F CB 0.796 39.776 39.000 -0.033 0.000 1.291 229 F HN -0.050 nan 8.300 nan 0.000 0.496 230 G N 6.420 114.793 108.800 -0.711 0.000 4.379 230 G HA2 0.168 4.125 3.960 -0.004 0.000 0.290 230 G HA3 0.168 4.125 3.960 -0.004 0.000 0.290 230 G C 0.026 174.477 174.900 -0.749 0.000 1.065 230 G CA -0.552 44.085 45.100 -0.773 0.000 0.833 230 G HN 0.409 nan 8.290 nan 0.000 0.512 231 R N 0.717 120.563 120.500 -1.090 0.000 2.539 231 R HA 0.252 4.590 4.340 -0.004 0.000 0.275 231 R C -2.512 173.527 176.300 -0.435 0.000 1.077 231 R CA -1.314 54.403 56.100 -0.638 0.000 1.097 231 R CB 0.562 30.575 30.300 -0.478 0.000 1.018 231 R HN 0.065 nan 8.270 nan 0.000 0.483 232 P HA 0.043 nan 4.420 nan 0.000 0.269 232 P C -0.619 176.650 177.300 -0.051 0.000 1.209 232 P CA 0.531 63.553 63.100 -0.129 0.000 0.776 232 P CB 0.572 32.213 31.700 -0.099 0.000 0.876 233 M N 1.524 121.120 119.600 -0.005 0.000 2.464 233 M HA 0.482 4.960 4.480 -0.004 0.000 0.308 233 M C -1.047 175.273 176.300 0.033 0.000 1.127 233 M CA -0.843 54.488 55.300 0.051 0.000 0.913 233 M CB 2.441 35.101 32.600 0.100 0.000 1.689 233 M HN -0.064 nan 8.290 nan 0.000 0.445 234 V N 0.830 120.765 119.914 0.035 0.000 2.656 234 V HA 0.707 4.825 4.120 -0.004 0.000 0.307 234 V C -0.440 175.669 176.094 0.025 0.000 1.051 234 V CA -0.521 61.793 62.300 0.023 0.000 0.893 234 V CB 2.188 34.021 31.823 0.016 0.000 0.999 234 V HN 0.900 nan 8.190 nan 0.000 0.426 235 T N 1.847 116.414 114.554 0.020 0.000 2.906 235 T HA 0.473 4.821 4.350 -0.004 0.000 0.295 235 T C -0.035 174.673 174.700 0.013 0.000 1.075 235 T CA -0.221 61.891 62.100 0.020 0.000 1.005 235 T CB 1.856 70.739 68.868 0.026 0.000 1.136 235 T HN 1.011 nan 8.240 nan 0.000 0.498 236 S N 2.760 118.466 115.700 0.011 0.000 2.569 236 S HA 0.151 4.619 4.470 -0.004 0.000 0.274 236 S C -1.392 173.213 174.600 0.010 0.000 1.353 236 S CA -0.700 57.504 58.200 0.008 0.000 1.023 236 S CB 0.454 63.658 63.200 0.007 0.000 0.876 236 S HN 0.523 nan 8.310 nan 0.000 0.540 237 P HA 0.016 nan 4.420 nan 0.000 0.230 237 P C 0.278 177.586 177.300 0.013 0.000 1.158 237 P CA 0.886 63.992 63.100 0.009 0.000 0.769 237 P CB -0.074 31.629 31.700 0.005 0.000 0.807 238 E N -0.313 119.894 120.200 0.012 0.000 2.489 238 E HA 0.219 4.567 4.350 -0.004 0.000 0.193 238 E C 1.018 177.627 176.600 0.015 0.000 1.057 238 E CA -0.149 56.259 56.400 0.013 0.000 0.866 238 E CB -0.461 29.245 29.700 0.010 0.000 0.916 238 E HN 0.216 nan 8.360 nan 0.000 0.500 239 A N 0.509 123.339 122.820 0.016 0.000 2.386 239 A HA 0.373 4.691 4.320 -0.004 0.000 0.246 239 A C 0.275 177.872 177.584 0.021 0.000 1.089 239 A CA -0.039 52.009 52.037 0.018 0.000 0.790 239 A CB 0.414 19.426 19.000 0.020 0.000 1.042 239 A HN 0.068 nan 8.150 nan 0.000 0.497 240 T N 2.387 116.954 114.554 0.021 0.000 2.792 240 T HA 0.512 4.860 4.350 -0.004 0.000 0.280 240 T C -0.388 174.327 174.700 0.025 0.000 0.990 240 T CA -0.178 61.936 62.100 0.023 0.000 0.960 240 T CB 0.585 69.465 68.868 0.019 0.000 0.939 240 T HN 0.381 nan 8.240 nan 0.000 0.439 241 I N 2.942 123.529 120.570 0.028 0.000 2.354 241 I HA 0.662 4.829 4.170 -0.004 0.000 0.292 241 I C 0.239 176.371 176.117 0.025 0.000 0.989 241 I CA -0.993 60.325 61.300 0.030 0.000 1.188 241 I CB 0.916 38.937 38.000 0.035 0.000 1.342 241 I HN 0.672 nan 8.210 nan 0.000 0.457 242 A N 7.582 130.415 122.820 0.020 0.000 2.365 242 A HA 0.894 5.212 4.320 -0.004 0.000 0.318 242 A C -0.689 176.898 177.584 0.006 0.000 1.091 242 A CA -0.504 51.541 52.037 0.012 0.000 0.763 242 A CB 1.277 20.282 19.000 0.007 0.000 1.248 242 A HN 0.612 nan 8.150 nan 0.000 0.442 243 I N 1.550 122.121 120.570 0.001 0.000 2.406 243 I HA 0.288 4.456 4.170 -0.004 0.000 0.290 243 I C -0.182 175.921 176.117 -0.024 0.000 0.999 243 I CA -0.147 61.144 61.300 -0.015 0.000 1.124 243 I CB 2.014 40.012 38.000 -0.004 0.000 1.289 243 I HN 0.675 nan 8.210 nan 0.000 0.441 244 E N 6.059 126.234 120.200 -0.042 0.000 2.227 244 E HA 0.420 4.768 4.350 -0.004 0.000 0.282 244 E C -0.821 175.749 176.600 -0.050 0.000 1.015 244 E CA -0.698 55.678 56.400 -0.041 0.000 0.823 244 E CB 1.562 31.236 29.700 -0.043 0.000 1.081 244 E HN 0.300 nan 8.360 nan 0.000 0.396 245 I N 3.254 123.805 120.570 -0.032 0.000 2.359 245 I HA 0.024 4.192 4.170 -0.004 0.000 0.294 245 I C 0.842 176.944 176.117 -0.024 0.000 0.987 245 I CA -0.856 60.429 61.300 -0.024 0.000 1.225 245 I CB 0.777 38.771 38.000 -0.010 0.000 1.366 245 I HN 0.615 nan 8.210 nan 0.000 0.466 246 E N 5.518 125.704 120.200 -0.023 0.000 2.529 246 E HA 0.009 4.357 4.350 -0.004 0.000 0.259 246 E C 0.538 177.126 176.600 -0.020 0.000 0.966 246 E CA 0.090 56.477 56.400 -0.022 0.000 0.937 246 E CB 0.989 30.680 29.700 -0.016 0.000 0.923 246 E HN 0.693 nan 8.360 nan 0.000 0.468 247 A N 4.180 126.987 122.820 -0.023 0.000 1.933 247 A HA -0.255 4.062 4.320 -0.004 0.000 0.218 247 A C 1.732 179.296 177.584 -0.033 0.000 1.175 247 A CA 1.909 53.931 52.037 -0.025 0.000 0.628 247 A CB -0.545 18.442 19.000 -0.022 0.000 0.814 247 A HN 0.874 nan 8.150 nan 0.000 0.444 248 D N -0.781 119.598 120.400 -0.034 0.000 2.277 248 D HA 0.191 4.829 4.640 -0.004 0.000 0.208 248 D C 1.188 177.441 176.300 -0.077 0.000 0.962 248 D CA 1.033 55.004 54.000 -0.047 0.000 0.865 248 D CB -0.509 40.270 40.800 -0.035 0.000 0.939 248 D HN 0.327 nan 8.370 nan 0.000 0.510 249 G N -1.034 107.730 108.800 -0.060 0.000 2.509 249 G HA2 0.221 4.179 3.960 -0.004 0.000 0.269 249 G HA3 0.221 4.179 3.960 -0.004 0.000 0.269 249 G C -0.291 174.537 174.900 -0.119 0.000 1.416 249 G CA -0.607 44.450 45.100 -0.073 0.000 1.052 249 G HN 0.205 nan 8.290 nan 0.000 0.542 250 H N 0.057 119.129 119.070 0.002 0.000 2.551 250 H HA 0.147 4.701 4.556 -0.004 0.000 0.358 250 H C -0.165 175.163 175.328 0.001 0.000 1.151 250 H CA -0.354 55.696 56.048 0.003 0.000 1.374 250 H CB 0.932 30.699 29.762 0.008 0.000 1.473 250 H HN 0.343 nan 8.280 nan 0.000 0.574 251 D N 0.154 120.628 120.400 0.123 0.000 2.406 251 D HA 0.238 4.876 4.640 -0.004 0.000 0.234 251 D C 0.214 176.554 176.300 0.066 0.000 1.196 251 D CA 0.317 54.356 54.000 0.065 0.000 0.881 251 D CB 0.708 41.535 40.800 0.045 0.000 1.205 251 D HN 0.633 nan 8.370 nan 0.000 0.453 252 A N 0.676 123.513 122.820 0.029 0.000 2.443 252 A HA 0.837 5.155 4.320 -0.004 0.000 0.278 252 A C -1.150 176.419 177.584 -0.025 0.000 1.252 252 A CA -0.636 51.414 52.037 0.022 0.000 0.816 252 A CB 1.039 20.056 19.000 0.029 0.000 1.369 252 A HN 0.436 nan 8.150 nan 0.000 0.446 253 L N -0.236 120.959 121.223 -0.047 0.000 2.388 253 L HA 0.742 5.080 4.340 -0.004 0.000 0.264 253 L C -0.850 175.890 176.870 -0.217 0.000 0.998 253 L CA -1.012 53.715 54.840 -0.188 0.000 0.817 253 L CB 1.948 43.862 42.059 -0.243 0.000 1.338 253 L HN 0.546 nan 8.230 nan 0.000 0.414 254 V N 1.982 121.684 119.914 -0.354 0.000 2.540 254 V HA 0.599 4.717 4.120 -0.004 0.000 0.302 254 V C -1.378 174.426 176.094 -0.482 0.000 1.035 254 V CA -0.233 61.913 62.300 -0.257 0.000 0.873 254 V CB 1.688 33.446 31.823 -0.108 0.000 0.992 254 V HN 0.519 nan 8.190 nan 0.000 0.428 255 F N 4.999 124.948 119.950 -0.002 0.000 2.444 255 F HA 0.610 5.135 4.527 -0.004 0.000 0.342 255 F C 0.233 176.010 175.800 -0.039 0.000 1.121 255 F CA -0.483 57.503 58.000 -0.023 0.000 0.997 255 F CB 1.627 40.619 39.000 -0.013 0.000 1.130 255 F HN 0.443 nan 8.300 nan 0.000 0.454 256 C N 3.262 122.598 119.300 0.061 0.000 2.298 256 C HA 0.321 4.779 4.460 -0.004 0.000 0.323 256 C C -0.154 174.782 174.990 -0.090 0.000 1.284 256 C CA -0.970 58.010 59.018 -0.063 0.000 1.577 256 C CB 0.138 27.752 27.740 -0.209 0.000 2.249 256 C HN 0.943 nan 8.230 nan 0.000 0.497 257 D N 2.214 122.578 120.400 -0.059 0.000 2.882 257 D HA -0.173 4.465 4.640 -0.004 0.000 0.229 257 D C 1.203 177.498 176.300 -0.010 0.000 1.167 257 D CA 2.167 56.141 54.000 -0.044 0.000 0.759 257 D CB -1.261 39.461 40.800 -0.131 0.000 1.088 257 D HN 1.388 nan 8.370 nan 0.000 0.425 258 G N -0.107 108.707 108.800 0.024 0.000 2.143 258 G HA2 -0.401 3.557 3.960 -0.004 0.000 0.248 258 G HA3 -0.401 3.557 3.960 -0.004 0.000 0.248 258 G C 0.908 175.819 174.900 0.018 0.000 0.991 258 G CA 1.212 46.306 45.100 -0.011 0.000 0.689 258 G HN 0.768 nan 8.290 nan 0.000 0.522 259 R N -1.834 118.706 120.500 0.067 0.000 2.771 259 R HA 0.183 4.520 4.340 -0.004 0.000 0.177 259 R C 0.555 176.898 176.300 0.072 0.000 0.937 259 R CA -0.329 55.811 56.100 0.068 0.000 1.536 259 R CB 0.454 30.765 30.300 0.020 0.000 1.696 259 R HN 0.241 nan 8.270 nan 0.000 0.550 260 R N 2.213 122.717 120.500 0.006 0.000 2.202 260 R HA 0.224 4.562 4.340 -0.004 0.000 0.334 260 R C -0.865 175.404 176.300 -0.053 0.000 1.036 260 R CA -0.165 55.911 56.100 -0.040 0.000 0.878 260 R CB 1.520 31.744 30.300 -0.127 0.000 1.067 260 R HN 0.233 nan 8.270 nan 0.000 0.457 261 E N 4.943 125.097 120.200 -0.077 0.000 2.166 261 E HA 0.342 4.690 4.350 -0.004 0.000 0.275 261 E C -0.808 175.676 176.600 -0.193 0.000 0.941 261 E CA -0.565 55.696 56.400 -0.232 0.000 0.784 261 E CB 1.046 30.620 29.700 -0.211 0.000 1.115 261 E HN 0.388 nan 8.360 nan 0.000 0.399 262 M N 3.472 122.927 119.600 -0.242 0.000 2.591 262 M HA 0.401 4.879 4.480 -0.004 0.000 0.306 262 M C -0.854 175.338 176.300 -0.181 0.000 1.190 262 M CA -1.159 54.045 55.300 -0.160 0.000 0.889 262 M CB 1.778 34.316 32.600 -0.104 0.000 1.728 262 M HN 0.324 nan 8.290 nan 0.000 0.458 263 L N 3.257 124.412 121.223 -0.114 0.000 2.292 263 L HA 0.494 4.832 4.340 -0.004 0.000 0.284 263 L C -0.716 176.117 176.870 -0.062 0.000 1.065 263 L CA -0.489 54.298 54.840 -0.089 0.000 0.806 263 L CB 1.392 43.417 42.059 -0.056 0.000 1.175 263 L HN 0.610 nan 8.230 nan 0.000 0.431 264 I N 5.290 125.830 120.570 -0.051 0.000 2.359 264 I HA 0.316 4.484 4.170 -0.004 0.000 0.284 264 I C -2.174 173.935 176.117 -0.014 0.000 1.018 264 I CA -2.695 58.587 61.300 -0.031 0.000 1.173 264 I CB 1.128 39.111 38.000 -0.027 0.000 1.326 264 I HN 0.177 nan 8.210 nan 0.000 0.462 265 P HA 0.110 nan 4.420 nan 0.000 0.268 265 P C 0.049 177.346 177.300 -0.005 0.000 1.204 265 P CA -0.170 62.927 63.100 -0.006 0.000 0.768 265 P CB 0.638 32.333 31.700 -0.008 0.000 0.842 266 A N 3.573 126.391 122.820 -0.002 0.000 2.587 266 A HA 0.330 4.648 4.320 -0.004 0.000 0.233 266 A C 1.698 179.274 177.584 -0.013 0.000 1.049 266 A CA 0.963 52.996 52.037 -0.007 0.000 0.754 266 A CB -1.435 17.554 19.000 -0.019 0.000 0.977 266 A HN 0.911 nan 8.150 nan 0.000 0.509 267 G N 0.971 109.762 108.800 -0.015 0.000 2.212 267 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.266 267 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.266 267 G C 0.863 175.755 174.900 -0.014 0.000 0.978 267 G CA 1.330 46.420 45.100 -0.016 0.000 0.632 267 G HN 2.285 nan 8.290 nan 0.000 0.537 268 S N -0.398 115.295 115.700 -0.012 0.000 2.625 268 S HA 0.707 5.174 4.470 -0.004 0.000 0.262 268 S C 0.281 174.875 174.600 -0.011 0.000 1.223 268 S CA 0.596 58.790 58.200 -0.010 0.000 0.993 268 S CB 1.503 64.698 63.200 -0.009 0.000 1.051 268 S HN 1.448 nan 8.310 nan 0.000 0.562 269 R N -0.172 120.323 120.500 -0.008 0.000 2.535 269 R HA 0.517 4.855 4.340 -0.004 0.000 0.274 269 R C -1.981 174.317 176.300 -0.003 0.000 1.090 269 R CA -0.684 55.411 56.100 -0.008 0.000 0.930 269 R CB 0.944 31.240 30.300 -0.008 0.000 1.223 269 R HN 0.724 nan 8.270 nan 0.000 0.441 270 L N 3.569 124.792 121.223 -0.001 0.000 2.295 270 L HA 0.463 4.800 4.340 -0.004 0.000 0.285 270 L C -0.590 176.286 176.870 0.011 0.000 1.035 270 L CA -0.566 54.277 54.840 0.005 0.000 0.806 270 L CB 1.819 43.882 42.059 0.007 0.000 1.214 270 L HN 0.774 nan 8.230 nan 0.000 0.426 271 E N 3.544 123.754 120.200 0.016 0.000 2.165 271 E HA 0.420 4.768 4.350 -0.004 0.000 0.266 271 E C -1.331 175.287 176.600 0.029 0.000 0.889 271 E CA -0.586 55.826 56.400 0.021 0.000 0.756 271 E CB 2.695 32.407 29.700 0.019 0.000 1.131 271 E HN 0.221 nan 8.360 nan 0.000 0.411 272 V N 2.932 122.865 119.914 0.032 0.000 2.448 272 V HA 0.502 4.620 4.120 -0.004 0.000 0.295 272 V C 0.076 176.194 176.094 0.040 0.000 1.025 272 V CA -0.559 61.765 62.300 0.040 0.000 0.859 272 V CB 1.423 33.270 31.823 0.041 0.000 0.988 272 V HN 0.856 nan 8.190 nan 0.000 0.431 273 T N 1.373 115.954 114.554 0.046 0.000 2.865 273 T HA 0.647 4.995 4.350 -0.004 0.000 0.294 273 T C -0.403 174.328 174.700 0.052 0.000 1.119 273 T CA -1.069 61.056 62.100 0.042 0.000 1.007 273 T CB 1.752 70.642 68.868 0.037 0.000 1.225 273 T HN 0.679 nan 8.240 nan 0.000 0.515 274 R N 0.074 120.601 120.500 0.044 0.000 2.449 274 R HA 0.423 4.761 4.340 -0.004 0.000 0.296 274 R C -0.013 176.318 176.300 0.051 0.000 1.047 274 R CA -0.463 55.666 56.100 0.049 0.000 1.018 274 R CB -0.369 29.952 30.300 0.034 0.000 0.962 274 R HN 0.802 nan 8.270 nan 0.000 0.428 275 C N 5.460 124.800 119.300 0.066 0.000 2.644 275 C HA 0.118 4.576 4.460 -0.004 0.000 0.417 275 C C 2.143 177.151 174.990 0.029 0.000 1.304 275 C CA -0.238 58.812 59.018 0.054 0.000 2.035 275 C CB -0.001 27.783 27.740 0.072 0.000 2.673 275 C HN 0.877 nan 8.230 nan 0.000 0.602 276 V N 3.379 123.302 119.914 0.016 0.000 2.809 276 V HA 0.073 4.190 4.120 -0.004 0.000 0.256 276 V C 1.003 177.094 176.094 -0.005 0.000 1.080 276 V CA 1.530 63.834 62.300 0.007 0.000 1.102 276 V CB -1.220 30.605 31.823 0.004 0.000 0.705 276 V HN 0.898 nan 8.190 nan 0.000 0.475 277 T N 2.000 116.541 114.554 -0.022 0.000 2.753 277 T HA 0.462 4.810 4.350 -0.004 0.000 0.297 277 T C 0.219 174.891 174.700 -0.047 0.000 0.981 277 T CA 0.106 62.178 62.100 -0.047 0.000 0.956 277 T CB 1.105 69.916 68.868 -0.094 0.000 0.936 277 T HN 0.459 nan 8.240 nan 0.000 0.463 278 S N 1.979 117.670 115.700 -0.015 0.000 2.652 278 S HA 0.460 4.928 4.470 -0.004 0.000 0.270 278 S C 0.500 175.113 174.600 0.021 0.000 1.243 278 S CA -0.779 57.431 58.200 0.018 0.000 0.999 278 S CB 0.842 64.067 63.200 0.041 0.000 0.973 278 S HN 0.479 nan 8.310 nan 0.000 0.544 279 V N 2.313 122.289 119.914 0.102 0.000 2.649 279 V HA 0.196 4.314 4.120 -0.004 0.000 0.292 279 V C 0.131 176.376 176.094 0.252 0.000 1.055 279 V CA -0.173 62.230 62.300 0.172 0.000 1.023 279 V CB 0.810 32.851 31.823 0.364 0.000 0.992 279 V HN 0.686 nan 8.190 nan 0.000 0.480 280 K N 3.893 124.396 120.400 0.172 0.000 2.262 280 K HA 0.262 4.580 4.320 -0.004 0.000 0.282 280 K C -1.222 175.504 176.600 0.211 0.000 1.066 280 K CA -0.118 56.279 56.287 0.184 0.000 0.901 280 K CB 0.782 33.342 32.500 0.100 0.000 1.089 280 K HN 0.583 nan 8.250 nan 0.000 0.476 281 W N 2.733 124.085 121.300 0.086 0.000 2.283 281 W HA 0.346 5.004 4.660 -0.003 0.000 0.317 281 W C -0.000 176.581 176.519 0.104 0.000 1.042 281 W CA -0.382 57.032 57.345 0.114 0.000 1.348 281 W CB 0.966 30.496 29.460 0.116 0.000 1.216 281 W HN 0.595 nan 8.180 nan 0.000 0.404 282 A N 4.850 127.723 122.820 0.088 0.000 2.462 282 A HA 0.593 4.911 4.320 -0.004 0.000 0.243 282 A C 0.145 177.810 177.584 0.136 0.000 1.076 282 A CA -0.138 51.950 52.037 0.085 0.000 0.773 282 A CB 0.344 19.195 19.000 -0.247 0.000 1.010 282 A HN 0.519 nan 8.150 nan 0.000 0.493 283 R N 1.257 121.862 120.500 0.174 0.000 2.599 283 R HA 0.610 4.948 4.340 -0.004 0.000 0.295 283 R C -1.095 175.254 176.300 0.081 0.000 0.963 283 R CA -0.778 55.412 56.100 0.151 0.000 0.883 283 R CB 1.398 31.798 30.300 0.167 0.000 1.171 283 R HN 0.572 nan 8.270 nan 0.000 0.450 284 L N 0.639 121.878 121.223 0.026 0.000 2.298 284 L HA 0.346 4.684 4.340 -0.004 0.000 0.268 284 L C 0.187 177.046 176.870 -0.018 0.000 1.010 284 L CA -0.814 53.992 54.840 -0.057 0.000 0.812 284 L CB 0.927 42.924 42.059 -0.103 0.000 1.331 284 L HN 0.512 nan 8.230 nan 0.000 0.450 285 D N 0.311 120.682 120.400 -0.048 0.000 2.482 285 D HA 0.208 4.846 4.640 -0.004 0.000 0.244 285 D C -0.180 176.125 176.300 0.008 0.000 1.242 285 D CA 0.320 54.317 54.000 -0.004 0.000 1.097 285 D CB 0.159 40.958 40.800 -0.003 0.000 1.109 285 D HN 0.549 nan 8.370 nan 0.000 0.510 286 S N 0.972 116.686 115.700 0.024 0.000 2.751 286 S HA 0.808 5.276 4.470 -0.004 0.000 0.310 286 S C -0.036 174.581 174.600 0.029 0.000 1.128 286 S CA -1.050 57.163 58.200 0.022 0.000 0.931 286 S CB 1.310 64.527 63.200 0.029 0.000 1.177 286 S HN 0.340 nan 8.310 nan 0.000 0.530 287 A N 2.191 125.019 122.820 0.014 0.000 2.511 287 A HA 0.561 4.878 4.320 -0.004 0.000 0.242 287 A C -2.083 175.521 177.584 0.032 0.000 1.069 287 A CA -1.068 50.973 52.037 0.007 0.000 0.763 287 A CB -0.923 18.059 19.000 -0.031 0.000 1.001 287 A HN 0.689 nan 8.150 nan 0.000 0.498 288 P HA 0.081 nan 4.420 nan 0.000 0.274 288 P C 0.659 178.016 177.300 0.096 0.000 1.237 288 P CA -0.336 62.823 63.100 0.099 0.000 0.793 288 P CB 0.397 32.167 31.700 0.117 0.000 0.977 289 F N 1.942 121.879 119.950 -0.022 0.000 2.120 289 F HA -0.246 4.279 4.527 -0.004 0.000 0.300 289 F C 2.054 177.754 175.800 -0.166 0.000 1.095 289 F CA 2.459 60.370 58.000 -0.149 0.000 1.249 289 F CB -1.188 37.589 39.000 -0.372 0.000 0.995 289 F HN 0.222 nan 8.300 nan 0.000 0.480 290 T N 0.394 114.940 114.554 -0.014 0.000 2.653 290 T HA -0.264 4.084 4.350 -0.004 0.000 0.268 290 T C 1.444 176.040 174.700 -0.173 0.000 1.035 290 T CA 1.914 64.004 62.100 -0.016 0.000 1.154 290 T CB -0.507 68.527 68.868 0.277 0.000 0.862 290 T HN 0.336 nan 8.240 nan 0.000 0.441 291 D N 0.595 120.915 120.400 -0.134 0.000 2.144 291 D HA -0.026 4.612 4.640 -0.004 0.000 0.200 291 D C 2.401 178.574 176.300 -0.212 0.000 0.978 291 D CA 0.800 54.709 54.000 -0.152 0.000 0.833 291 D CB -0.258 40.480 40.800 -0.103 0.000 0.961 291 D HN 0.389 nan 8.370 nan 0.000 0.470 292 R N 0.307 120.650 120.500 -0.262 0.000 2.091 292 R HA -0.066 4.272 4.340 -0.004 0.000 0.238 292 R C 2.446 178.508 176.300 -0.397 0.000 1.136 292 R CA 0.523 56.417 56.100 -0.342 0.000 0.959 292 R CB -0.409 29.742 30.300 -0.248 0.000 0.856 292 R HN 0.226 nan 8.270 nan 0.000 0.437 293 L N 0.659 121.632 121.223 -0.417 0.000 2.005 293 L HA -0.160 4.178 4.340 -0.004 0.000 0.207 293 L C 2.330 179.152 176.870 -0.080 0.000 1.072 293 L CA 1.392 56.096 54.840 -0.228 0.000 0.744 293 L CB -0.294 41.442 42.059 -0.537 0.000 0.895 293 L HN 0.060 nan 8.230 nan 0.000 0.433 294 V N 0.076 119.916 119.914 -0.124 0.000 2.287 294 V HA -0.345 3.773 4.120 -0.004 0.000 0.248 294 V C 2.706 178.744 176.094 -0.093 0.000 1.053 294 V CA 2.216 64.473 62.300 -0.072 0.000 1.027 294 V CB -0.741 31.023 31.823 -0.099 0.000 0.646 294 V HN 0.498 nan 8.190 nan 0.000 0.447 295 R N -0.096 120.304 120.500 -0.166 0.000 2.070 295 R HA -0.171 4.167 4.340 -0.004 0.000 0.233 295 R C 2.534 178.679 176.300 -0.258 0.000 1.137 295 R CA 1.706 57.689 56.100 -0.194 0.000 0.945 295 R CB -0.278 29.889 30.300 -0.220 0.000 0.845 295 R HN 0.338 nan 8.270 nan 0.000 0.430 296 K N -0.404 119.755 120.400 -0.400 0.000 2.057 296 K HA -0.143 4.175 4.320 -0.004 0.000 0.207 296 K C 1.431 177.703 176.600 -0.547 0.000 1.049 296 K CA 1.454 57.388 56.287 -0.589 0.000 0.931 296 K CB -0.017 31.913 32.500 -0.950 0.000 0.714 296 K HN 0.210 nan 8.250 nan 0.000 0.440 297 F N 0.322 120.183 119.950 -0.149 0.000 2.664 297 F HA 0.214 4.739 4.527 -0.003 0.000 0.303 297 F C 0.354 176.115 175.800 -0.064 0.000 1.092 297 F CA -0.475 57.469 58.000 -0.093 0.000 1.305 297 F CB 0.512 39.465 39.000 -0.079 0.000 1.054 297 F HN -0.120 nan 8.300 nan 0.000 0.565 298 R N 1.329 121.850 120.500 0.035 0.000 3.264 298 R HA -0.167 4.170 4.340 -0.004 0.000 0.251 298 R C -1.082 175.247 176.300 0.048 0.000 0.971 298 R CA 0.085 56.196 56.100 0.018 0.000 0.658 298 R CB -2.001 28.307 30.300 0.013 0.000 1.095 298 R HN 0.095 nan 8.270 nan 0.000 0.443 299 L N 2.316 123.569 121.223 0.049 0.000 2.367 299 L HA 0.301 4.639 4.340 -0.004 0.000 0.275 299 L C -1.146 175.736 176.870 0.020 0.000 1.129 299 L CA -1.718 53.149 54.840 0.045 0.000 0.839 299 L CB 0.237 42.322 42.059 0.043 0.000 1.133 299 L HN 0.112 nan 8.230 nan 0.000 0.453 300 P HA 0.059 nan 4.420 nan 0.000 0.271 300 P C 0.074 177.388 177.300 0.023 0.000 1.220 300 P CA 0.059 63.174 63.100 0.024 0.000 0.768 300 P CB 1.633 33.350 31.700 0.029 0.000 0.848 301 V N 1.791 121.721 119.914 0.027 0.000 3.440 301 V HA 0.025 4.143 4.120 -0.004 0.000 0.301 301 V C 0.615 176.760 176.094 0.084 0.000 1.555 301 V CA 0.302 62.619 62.300 0.027 0.000 1.095 301 V CB 0.357 32.163 31.823 -0.029 0.000 0.936 301 V HN 0.699 nan 8.190 nan 0.000 0.452 302 T N -0.926 113.675 114.554 0.079 0.000 2.930 302 T HA 0.481 4.828 4.350 -0.004 0.000 0.306 302 T C 1.292 176.061 174.700 0.116 0.000 1.045 302 T CA 0.692 62.848 62.100 0.093 0.000 1.134 302 T CB 1.169 70.073 68.868 0.061 0.000 0.961 302 T HN 1.168 nan 8.240 nan 0.000 0.545 303 G N 1.410 110.288 108.800 0.129 0.000 2.175 303 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.244 303 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.244 303 G C 0.490 175.481 174.900 0.152 0.000 0.982 303 G CA 0.435 45.599 45.100 0.106 0.000 0.641 303 G HN 0.954 nan 8.290 nan 0.000 0.527 304 W N 1.559 122.868 121.300 0.015 0.000 1.987 304 W HA -0.196 4.462 4.660 -0.004 0.000 0.309 304 W C 2.058 178.585 176.519 0.014 0.000 1.137 304 W CA 2.776 60.131 57.345 0.017 0.000 1.019 304 W CB -0.555 28.917 29.460 0.020 0.000 1.084 304 W HN 0.130 nan 8.180 nan 0.000 0.505 305 R N 1.324 121.499 120.500 -0.541 0.000 2.357 305 R HA 0.020 4.357 4.340 -0.004 0.000 0.202 305 R C 2.268 178.349 176.300 -0.365 0.000 1.047 305 R CA 0.898 56.479 56.100 -0.865 0.000 1.034 305 R CB -1.690 28.028 30.300 -0.970 0.000 0.875 305 R HN 0.512 nan 8.270 nan 0.000 0.473 306 G N 0.594 109.285 108.800 -0.182 0.000 2.562 306 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.223 306 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.223 306 G C 0.111 174.960 174.900 -0.085 0.000 1.102 306 G CA 0.883 45.924 45.100 -0.097 0.000 0.742 306 G HN 0.411 nan 8.290 nan 0.000 0.587 307 K N 0.000 120.347 120.400 -0.088 0.000 2.780 307 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 307 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 307 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543