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 3bf3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYLLVDVGNT HSVFSITEDG KTFRRWRLST GVFQTEDELF SHLHPLLGDA DATA SEQUENCE MREIKGIGVA SVVPTQNTVI ERFSQKYFHI SPIWVKAKNG CVKWNVKNPS DATA SEQUENCE EVGADRVANV VAFVKEYGKN GIIIDMGTAT TVDLVVNGSY EGGAILPGFF DATA SEQUENCE MMVHSLFRGT AKLPLVEVKP ADFVVGKDTE ENIRLGVVNG SVYALEGIIG DATA SEQUENCE RIKEVYGDLP VVLTGGQSKI VKDMIKHEIF DEDLTIKGVY HFCFG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.010 176.300 -0.483 0.000 1.140 1 M CA 0.000 55.041 55.300 -0.431 0.000 0.988 1 M CB 0.000 32.459 32.600 -0.235 0.000 1.302 2 Y N 3.325 123.506 120.300 -0.199 0.000 2.334 2 Y HA 0.643 5.193 4.550 -0.000 0.000 0.328 2 Y C -0.353 175.499 175.900 -0.080 0.000 1.130 2 Y CA -0.911 57.038 58.100 -0.251 0.000 1.163 2 Y CB 1.339 39.618 38.460 -0.302 0.000 1.207 2 Y HN 0.621 nan 8.280 nan 0.000 0.471 3 L N 5.012 126.290 121.223 0.092 0.000 2.275 3 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 3 L C -1.321 175.702 176.870 0.255 0.000 1.046 3 L CA -0.396 54.537 54.840 0.155 0.000 0.805 3 L CB 0.397 42.482 42.059 0.044 0.000 1.193 3 L HN 0.507 nan 8.230 nan 0.000 0.426 4 L N 5.990 127.380 121.223 0.277 0.000 2.341 4 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 4 L C -0.931 176.004 176.870 0.108 0.000 1.005 4 L CA -0.911 54.065 54.840 0.228 0.000 0.818 4 L CB 1.945 44.166 42.059 0.272 0.000 1.259 4 L HN 0.284 nan 8.230 nan 0.000 0.418 5 V N 0.920 120.822 119.914 -0.019 0.000 2.588 5 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 5 V C -1.090 174.873 176.094 -0.220 0.000 1.042 5 V CA -0.446 61.708 62.300 -0.244 0.000 0.877 5 V CB 2.184 33.864 31.823 -0.239 0.000 0.996 5 V HN 0.714 nan 8.190 nan 0.000 0.425 6 D N 3.652 123.886 120.400 -0.276 0.000 2.446 6 D HA 0.380 5.020 4.640 -0.000 0.000 0.251 6 D C -0.751 175.443 176.300 -0.176 0.000 1.137 6 D CA -0.229 53.669 54.000 -0.171 0.000 0.890 6 D CB 1.661 42.389 40.800 -0.120 0.000 1.071 6 D HN 0.249 nan 8.370 nan 0.000 0.528 7 V N 3.953 123.797 119.914 -0.117 0.000 2.372 7 V HA 0.649 4.769 4.120 -0.000 0.000 0.261 7 V C 1.242 177.318 176.094 -0.030 0.000 1.055 7 V CA -0.285 61.975 62.300 -0.066 0.000 0.930 7 V CB 0.846 32.671 31.823 0.003 0.000 1.031 7 V HN 0.584 nan 8.190 nan 0.000 0.479 8 G N 3.033 111.819 108.800 -0.023 0.000 2.521 8 G HA2 0.252 4.212 3.960 -0.000 0.000 0.323 8 G HA3 0.252 4.212 3.960 -0.000 0.000 0.323 8 G C 0.652 175.538 174.900 -0.023 0.000 1.211 8 G CA -0.566 44.526 45.100 -0.013 0.000 0.979 8 G HN 0.512 nan 8.290 nan 0.000 0.490 9 N N -0.770 117.911 118.700 -0.032 0.000 2.244 9 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 9 N C 2.200 177.651 175.510 -0.099 0.000 1.016 9 N CA 1.998 55.017 53.050 -0.052 0.000 0.866 9 N CB 0.147 38.609 38.487 -0.041 0.000 0.980 9 N HN 0.639 nan 8.380 nan 0.000 0.430 10 T N -3.176 111.290 114.554 -0.146 0.000 3.026 10 T HA 0.141 4.491 4.350 -0.000 0.000 0.245 10 T C 0.494 174.878 174.700 -0.527 0.000 1.004 10 T CA 0.086 61.977 62.100 -0.348 0.000 1.069 10 T CB 0.234 68.843 68.868 -0.431 0.000 1.005 10 T HN 0.099 nan 8.240 nan 0.000 0.472 11 H N 0.295 119.352 119.070 -0.022 0.000 2.865 11 H HA 0.783 5.339 4.556 0.000 0.000 0.372 11 H C -1.122 174.201 175.328 -0.009 0.000 1.173 11 H CA -0.774 55.269 56.048 -0.007 0.000 1.147 11 H CB 2.210 31.966 29.762 -0.010 0.000 1.805 11 H HN 0.070 nan 8.280 nan 0.000 0.553 12 S N 1.096 116.892 115.700 0.160 0.000 2.502 12 S HA 0.410 4.880 4.470 -0.000 0.000 0.304 12 S C -0.676 173.918 174.600 -0.010 0.000 1.097 12 S CA -0.800 57.406 58.200 0.009 0.000 1.045 12 S CB 1.455 64.660 63.200 0.008 0.000 1.019 12 S HN 0.288 nan 8.310 nan 0.000 0.481 13 V N 3.932 123.742 119.914 -0.172 0.000 2.481 13 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 13 V C -1.043 174.876 176.094 -0.291 0.000 1.042 13 V CA -0.388 61.866 62.300 -0.077 0.000 0.928 13 V CB 0.634 32.427 31.823 -0.051 0.000 0.986 13 V HN 0.763 nan 8.190 nan 0.000 0.462 14 F N 2.515 122.575 119.950 0.183 0.000 2.507 14 F HA 0.686 5.213 4.527 -0.000 0.000 0.325 14 F C 0.272 176.286 175.800 0.357 0.000 1.116 14 F CA -0.310 57.835 58.000 0.241 0.000 0.930 14 F CB 2.204 41.339 39.000 0.224 0.000 1.146 14 F HN 0.429 nan 8.300 nan 0.000 0.447 15 S N 4.186 120.155 115.700 0.448 0.000 2.540 15 S HA 0.825 5.295 4.470 -0.000 0.000 0.275 15 S C -1.035 173.802 174.600 0.394 0.000 1.123 15 S CA -0.658 57.779 58.200 0.396 0.000 0.907 15 S CB 0.940 64.302 63.200 0.271 0.000 1.081 15 S HN 0.578 nan 8.310 nan 0.000 0.476 16 I N 1.373 122.162 120.570 0.364 0.000 2.493 16 I HA 0.839 5.009 4.170 -0.000 0.000 0.298 16 I C -0.416 175.755 176.117 0.088 0.000 0.998 16 I CA -0.446 60.996 61.300 0.237 0.000 1.137 16 I CB 2.073 40.216 38.000 0.239 0.000 1.310 16 I HN 0.554 nan 8.210 nan 0.000 0.445 17 T N 2.326 116.877 114.554 -0.005 0.000 2.923 17 T HA 0.307 4.657 4.350 -0.000 0.000 0.311 17 T C 0.246 174.848 174.700 -0.162 0.000 1.183 17 T CA -0.383 61.575 62.100 -0.236 0.000 1.020 17 T CB 2.128 70.618 68.868 -0.630 0.000 1.165 17 T HN 0.860 nan 8.240 nan 0.000 0.482 18 E N 0.972 121.042 120.200 -0.217 0.000 2.122 18 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 18 E C 0.423 176.946 176.600 -0.128 0.000 0.977 18 E CA 1.152 57.438 56.400 -0.189 0.000 0.820 18 E CB 0.321 29.923 29.700 -0.163 0.000 0.770 18 E HN 0.765 nan 8.360 nan 0.000 0.462 19 D N -2.475 117.805 120.400 -0.199 0.000 2.525 19 D HA 0.108 4.748 4.640 -0.000 0.000 0.231 19 D C 1.048 177.068 176.300 -0.467 0.000 1.216 19 D CA 0.515 54.413 54.000 -0.170 0.000 0.813 19 D CB 0.419 41.125 40.800 -0.157 0.000 1.108 19 D HN 0.133 nan 8.370 nan 0.000 0.524 20 G N 0.893 109.145 108.800 -0.914 0.000 2.143 20 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.248 20 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.248 20 G C 0.888 175.308 174.900 -0.799 0.000 0.991 20 G CA 0.805 44.977 45.100 -1.546 0.000 0.689 20 G HN 0.443 nan 8.290 nan 0.000 0.522 21 K N -0.846 119.163 120.400 -0.652 0.000 2.344 21 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 21 K C 1.171 177.625 176.600 -0.244 0.000 1.132 21 K CA 1.188 57.305 56.287 -0.284 0.000 0.935 21 K CB 0.561 32.954 32.500 -0.177 0.000 1.089 21 K HN 0.555 nan 8.250 nan 0.000 0.496 22 T N -1.009 113.272 114.554 -0.455 0.000 2.885 22 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 22 T C -0.628 173.735 174.700 -0.562 0.000 1.019 22 T CA -0.734 61.197 62.100 -0.283 0.000 1.010 22 T CB 1.150 69.928 68.868 -0.150 0.000 1.022 22 T HN -0.139 nan 8.240 nan 0.000 0.466 23 F N 0.364 120.259 119.950 -0.091 0.000 2.565 23 F HA 0.670 5.197 4.527 0.000 0.000 0.313 23 F C 0.279 176.001 175.800 -0.130 0.000 1.091 23 F CA -1.114 56.832 58.000 -0.090 0.000 0.915 23 F CB 2.512 41.463 39.000 -0.081 0.000 1.208 23 F HN 0.587 nan 8.300 nan 0.000 0.453 24 R N 2.922 123.418 120.500 -0.006 0.000 2.514 24 R HA 0.750 5.090 4.340 -0.000 0.000 0.301 24 R C -0.994 175.059 176.300 -0.411 0.000 0.962 24 R CA -0.741 55.203 56.100 -0.260 0.000 0.882 24 R CB 1.342 31.464 30.300 -0.297 0.000 1.143 24 R HN 0.896 nan 8.270 nan 0.000 0.452 25 R N 2.853 122.967 120.500 -0.643 0.000 2.771 25 R HA 0.529 4.869 4.340 -0.000 0.000 0.274 25 R C -1.247 174.674 176.300 -0.632 0.000 0.987 25 R CA -0.917 54.929 56.100 -0.423 0.000 0.908 25 R CB 1.671 31.896 30.300 -0.125 0.000 1.213 25 R HN 0.405 nan 8.270 nan 0.000 0.468 26 W N 0.661 122.020 121.300 0.098 0.000 3.029 26 W HA 0.551 5.211 4.660 -0.000 0.000 0.339 26 W C -0.493 176.098 176.519 0.120 0.000 1.198 26 W CA -0.966 56.428 57.345 0.082 0.000 1.148 26 W CB 2.518 32.021 29.460 0.072 0.000 1.451 26 W HN 0.501 nan 8.180 nan 0.000 0.564 27 R N 1.253 121.938 120.500 0.308 0.000 2.673 27 R HA 0.742 5.082 4.340 -0.000 0.000 0.281 27 R C -1.460 174.952 176.300 0.188 0.000 0.991 27 R CA -0.421 55.807 56.100 0.213 0.000 0.896 27 R CB 1.959 32.281 30.300 0.037 0.000 1.201 27 R HN 0.528 nan 8.270 nan 0.000 0.457 28 L N 1.557 122.920 121.223 0.233 0.000 2.327 28 L HA 0.498 4.838 4.340 -0.000 0.000 0.258 28 L C -0.095 176.892 176.870 0.194 0.000 1.024 28 L CA -1.150 53.774 54.840 0.139 0.000 0.825 28 L CB 2.332 44.441 42.059 0.084 0.000 1.386 28 L HN 0.797 nan 8.230 nan 0.000 0.417 29 S N -1.192 114.574 115.700 0.111 0.000 2.572 29 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 29 S C 0.725 175.354 174.600 0.048 0.000 1.341 29 S CA -0.304 57.935 58.200 0.064 0.000 1.043 29 S CB 1.216 64.408 63.200 -0.013 0.000 0.887 29 S HN 0.659 nan 8.310 nan 0.000 0.516 30 T N 2.059 116.609 114.554 -0.007 0.000 2.770 30 T HA 0.293 4.643 4.350 -0.000 0.000 0.263 30 T C 1.106 175.810 174.700 0.007 0.000 1.039 30 T CA 0.962 63.072 62.100 0.017 0.000 1.142 30 T CB -1.286 67.571 68.868 -0.019 0.000 0.868 30 T HN 1.636 nan 8.240 nan 0.000 0.435 31 G N 1.347 110.126 108.800 -0.035 0.000 3.255 31 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.673 31 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.673 31 G C -0.199 174.679 174.900 -0.037 0.000 0.995 31 G CA -0.155 44.931 45.100 -0.024 0.000 0.988 31 G HN 0.549 nan 8.290 nan 0.000 0.540 32 V N 4.727 124.579 119.914 -0.103 0.000 2.732 32 V HA 0.601 4.721 4.120 -0.000 0.000 0.297 32 V C 1.385 177.398 176.094 -0.136 0.000 1.060 32 V CA 1.076 63.205 62.300 -0.286 0.000 1.038 32 V CB 0.213 31.712 31.823 -0.540 0.000 1.003 32 V HN 1.652 nan 8.190 nan 0.000 0.481 33 F N 2.233 122.204 119.950 0.035 0.000 2.953 33 F HA -0.186 4.341 4.527 -0.001 0.000 0.292 33 F C 0.974 176.798 175.800 0.040 0.000 0.747 33 F CA 0.946 58.967 58.000 0.035 0.000 1.222 33 F CB -2.198 36.819 39.000 0.028 0.000 1.457 33 F HN 0.635 nan 8.300 nan 0.000 0.383 34 Q N 0.663 120.566 119.800 0.173 0.000 2.395 34 Q HA 0.339 4.679 4.340 -0.000 0.000 0.271 34 Q C 1.021 177.093 176.000 0.121 0.000 1.026 34 Q CA 1.156 57.037 55.803 0.129 0.000 0.900 34 Q CB 1.189 29.990 28.738 0.105 0.000 1.266 34 Q HN 0.477 nan 8.270 nan 0.000 0.430 35 T N -2.530 112.078 114.554 0.089 0.000 2.938 35 T HA 0.176 4.526 4.350 -0.000 0.000 0.285 35 T C 1.139 175.900 174.700 0.101 0.000 1.028 35 T CA -0.783 61.376 62.100 0.098 0.000 1.005 35 T CB 1.172 70.089 68.868 0.082 0.000 1.157 35 T HN 0.632 nan 8.240 nan 0.000 0.550 36 E N 0.808 121.107 120.200 0.165 0.000 2.110 36 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 36 E C 0.841 177.630 176.600 0.315 0.000 0.988 36 E CA 1.428 57.998 56.400 0.283 0.000 0.804 36 E CB -0.561 29.355 29.700 0.360 0.000 0.745 36 E HN 0.694 nan 8.360 nan 0.000 0.458 37 D N 1.284 121.822 120.400 0.230 0.000 2.149 37 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 37 D C 1.896 178.224 176.300 0.047 0.000 0.972 37 D CA 1.053 55.171 54.000 0.198 0.000 0.835 37 D CB -0.167 40.715 40.800 0.137 0.000 0.966 37 D HN 0.420 nan 8.370 nan 0.000 0.476 38 E N 0.047 120.226 120.200 -0.036 0.000 2.072 38 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 38 E C 2.052 178.434 176.600 -0.362 0.000 0.985 38 E CA 0.339 56.607 56.400 -0.221 0.000 0.801 38 E CB 0.014 29.625 29.700 -0.148 0.000 0.750 38 E HN 0.013 nan 8.360 nan 0.000 0.452 39 L N 0.303 121.395 121.223 -0.219 0.000 2.017 39 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 39 L C 2.056 178.683 176.870 -0.404 0.000 1.073 39 L CA 1.721 56.346 54.840 -0.359 0.000 0.745 39 L CB -0.829 40.893 42.059 -0.561 0.000 0.894 39 L HN 0.242 nan 8.230 nan 0.000 0.432 40 F N -0.659 119.065 119.950 -0.377 0.000 2.095 40 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 40 F C 2.794 178.423 175.800 -0.285 0.000 1.104 40 F CA 1.877 59.672 58.000 -0.342 0.000 1.232 40 F CB -0.625 37.854 39.000 -0.868 0.000 0.987 40 F HN 0.174 nan 8.300 nan 0.000 0.475 41 S N -0.786 114.798 115.700 -0.192 0.000 2.370 41 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 41 S C 1.918 176.377 174.600 -0.235 0.000 1.033 41 S CA 1.924 59.992 58.200 -0.219 0.000 1.011 41 S CB -0.689 62.404 63.200 -0.178 0.000 0.852 41 S HN 0.695 nan 8.310 nan 0.000 0.457 42 H N -0.078 118.849 119.070 -0.239 0.000 2.395 42 H HA 0.127 4.683 4.556 -0.000 0.000 0.299 42 H C 1.983 177.093 175.328 -0.364 0.000 1.070 42 H CA 1.393 57.288 56.048 -0.255 0.000 1.356 42 H CB 0.008 29.623 29.762 -0.246 0.000 1.401 42 H HN 0.295 nan 8.280 nan 0.000 0.524 43 L N -0.324 120.685 121.223 -0.357 0.000 2.313 43 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 43 L C 2.402 178.969 176.870 -0.504 0.000 1.119 43 L CA 0.521 55.064 54.840 -0.495 0.000 0.809 43 L CB -0.227 41.531 42.059 -0.502 0.000 0.933 43 L HN 0.365 nan 8.230 nan 0.000 0.449 44 H N 1.642 120.319 119.070 -0.655 0.000 2.265 44 H HA -0.126 4.430 4.556 -0.000 0.000 0.295 44 H C -0.709 174.389 175.328 -0.382 0.000 1.084 44 H CA 2.018 57.680 56.048 -0.642 0.000 1.261 44 H CB -1.061 28.253 29.762 -0.748 0.000 1.360 44 H HN 0.091 nan 8.280 nan 0.000 0.487 45 P HA -0.059 nan 4.420 nan 0.000 0.233 45 P C 1.238 178.327 177.300 -0.352 0.000 1.167 45 P CA 1.006 63.858 63.100 -0.414 0.000 0.770 45 P CB 0.136 31.710 31.700 -0.211 0.000 0.837 46 L N -1.581 119.367 121.223 -0.457 0.000 2.121 46 L HA 0.005 4.345 4.340 -0.000 0.000 0.200 46 L C 2.156 178.597 176.870 -0.714 0.000 1.077 46 L CA 0.736 55.208 54.840 -0.614 0.000 0.766 46 L CB -0.942 40.513 42.059 -1.006 0.000 0.931 46 L HN -0.122 nan 8.230 nan 0.000 0.452 47 L N -0.287 120.467 121.223 -0.781 0.000 2.270 47 L HA 0.161 4.501 4.340 -0.000 0.000 0.210 47 L C 1.686 178.408 176.870 -0.245 0.000 1.104 47 L CA 1.261 55.769 54.840 -0.552 0.000 0.804 47 L CB -1.243 40.553 42.059 -0.439 0.000 0.937 47 L HN 0.384 nan 8.230 nan 0.000 0.450 48 G N -0.036 108.584 108.800 -0.300 0.000 2.651 48 G HA2 -0.419 3.540 3.960 -0.000 0.000 0.315 48 G HA3 -0.419 3.540 3.960 -0.000 0.000 0.315 48 G C 0.950 175.800 174.900 -0.083 0.000 1.258 48 G CA 0.554 45.516 45.100 -0.231 0.000 1.002 48 G HN 0.300 nan 8.290 nan 0.000 0.551 49 D N 1.426 121.807 120.400 -0.031 0.000 2.309 49 D HA 0.061 4.701 4.640 -0.000 0.000 0.212 49 D C 2.695 179.016 176.300 0.035 0.000 0.968 49 D CA 1.305 55.318 54.000 0.022 0.000 0.882 49 D CB -0.346 40.465 40.800 0.018 0.000 0.918 49 D HN 0.645 nan 8.370 nan 0.000 0.503 50 A N 1.125 123.956 122.820 0.018 0.000 2.024 50 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 50 A C 2.199 179.814 177.584 0.051 0.000 1.164 50 A CA 0.922 52.973 52.037 0.024 0.000 0.643 50 A CB -0.480 18.538 19.000 0.031 0.000 0.806 50 A HN 0.171 nan 8.150 nan 0.000 0.451 51 M N -0.925 118.739 119.600 0.106 0.000 2.446 51 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 51 M C 1.623 178.122 176.300 0.331 0.000 1.066 51 M CA 0.887 56.360 55.300 0.287 0.000 1.087 51 M CB -0.340 32.450 32.600 0.317 0.000 1.406 51 M HN 0.297 nan 8.290 nan 0.000 0.459 52 R N 0.638 121.253 120.500 0.192 0.000 2.297 52 R HA 0.049 4.389 4.340 -0.000 0.000 0.197 52 R C 0.074 176.440 176.300 0.109 0.000 0.943 52 R CA 0.627 56.825 56.100 0.162 0.000 1.038 52 R CB 0.017 30.387 30.300 0.116 0.000 0.957 52 R HN 0.499 nan 8.270 nan 0.000 0.484 53 E N 0.523 120.759 120.200 0.060 0.000 3.575 53 E HA 0.287 4.637 4.350 -0.000 0.000 0.201 53 E C -0.646 175.903 176.600 -0.085 0.000 0.999 53 E CA -0.121 56.274 56.400 -0.009 0.000 1.315 53 E CB 0.820 30.506 29.700 -0.022 0.000 1.146 53 E HN 0.062 nan 8.360 nan 0.000 0.453 54 I N 1.384 121.888 120.570 -0.110 0.000 2.315 54 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 54 I C 0.703 176.688 176.117 -0.220 0.000 1.006 54 I CA -0.418 60.721 61.300 -0.269 0.000 1.265 54 I CB 1.224 38.851 38.000 -0.622 0.000 1.387 54 I HN -0.094 nan 8.210 nan 0.000 0.475 55 K N 3.720 123.952 120.400 -0.281 0.000 2.358 55 K HA 0.396 4.716 4.320 -0.000 0.000 0.200 55 K C 0.053 176.547 176.600 -0.175 0.000 1.030 55 K CA -0.145 56.001 56.287 -0.235 0.000 1.097 55 K CB 1.095 33.396 32.500 -0.331 0.000 0.862 55 K HN 0.766 nan 8.250 nan 0.000 0.534 56 G N -0.001 108.700 108.800 -0.165 0.000 2.596 56 G HA2 0.463 4.423 3.960 -0.000 0.000 0.296 56 G HA3 0.463 4.423 3.960 -0.000 0.000 0.296 56 G C -1.660 173.284 174.900 0.075 0.000 1.513 56 G CA -0.768 44.326 45.100 -0.010 0.000 0.851 56 G HN 0.002 nan 8.290 nan 0.000 0.548 57 I N 1.343 122.089 120.570 0.294 0.000 2.439 57 I HA 0.553 4.723 4.170 -0.000 0.000 0.285 57 I C 0.537 176.836 176.117 0.304 0.000 1.021 57 I CA -0.742 60.709 61.300 0.252 0.000 1.091 57 I CB 2.250 40.328 38.000 0.131 0.000 1.242 57 I HN 0.650 nan 8.210 nan 0.000 0.439 58 G N 5.418 114.406 108.800 0.313 0.000 2.388 58 G HA2 0.697 4.657 3.960 -0.000 0.000 0.330 58 G HA3 0.697 4.657 3.960 -0.000 0.000 0.330 58 G C -1.061 173.778 174.900 -0.102 0.000 1.142 58 G CA -0.427 44.685 45.100 0.019 0.000 0.908 58 G HN 0.319 nan 8.290 nan 0.000 0.473 59 V N 0.759 120.500 119.914 -0.287 0.000 2.623 59 V HA 0.731 4.851 4.120 -0.000 0.000 0.304 59 V C 0.033 176.016 176.094 -0.186 0.000 1.054 59 V CA -0.948 61.152 62.300 -0.333 0.000 0.882 59 V CB 1.554 32.905 31.823 -0.787 0.000 1.002 59 V HN 1.146 nan 8.190 nan 0.000 0.424 60 A N 2.959 125.714 122.820 -0.108 0.000 2.287 60 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 60 A C -0.178 177.406 177.584 -0.000 0.000 1.220 60 A CA -0.427 51.575 52.037 -0.057 0.000 0.835 60 A CB 1.442 20.387 19.000 -0.091 0.000 1.180 60 A HN 0.884 nan 8.150 nan 0.000 0.500 61 S N 1.404 117.157 115.700 0.087 0.000 2.538 61 S HA 0.511 4.981 4.470 -0.000 0.000 0.288 61 S C 0.080 174.703 174.600 0.038 0.000 1.108 61 S CA 0.052 58.312 58.200 0.100 0.000 0.971 61 S CB 1.532 64.890 63.200 0.263 0.000 1.041 61 S HN 1.720 nan 8.310 nan 0.000 0.483 62 V N 2.296 122.215 119.914 0.008 0.000 3.176 62 V HA 0.547 4.667 4.120 -0.000 0.000 0.332 62 V C -0.616 175.470 176.094 -0.013 0.000 1.414 62 V CA -0.216 62.075 62.300 -0.016 0.000 1.133 62 V CB 0.513 32.318 31.823 -0.030 0.000 1.088 62 V HN 0.512 nan 8.190 nan 0.000 0.473 63 V N 1.362 121.278 119.914 0.004 0.000 2.380 63 V HA 0.384 4.504 4.120 -0.000 0.000 0.268 63 V C -1.567 174.529 176.094 0.004 0.000 1.008 63 V CA -1.024 61.274 62.300 -0.003 0.000 0.823 63 V CB 1.179 33.001 31.823 -0.002 0.000 1.053 63 V HN 0.199 nan 8.190 nan 0.000 0.446 64 P HA -0.187 nan 4.420 nan 0.000 0.216 64 P C 1.943 179.229 177.300 -0.023 0.000 1.150 64 P CA 2.030 65.106 63.100 -0.040 0.000 0.843 64 P CB 0.094 31.761 31.700 -0.055 0.000 0.787 65 T N -3.545 111.002 114.554 -0.012 0.000 2.881 65 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 65 T C 1.748 176.469 174.700 0.034 0.000 1.068 65 T CA 1.003 63.105 62.100 0.003 0.000 1.131 65 T CB -0.744 68.115 68.868 -0.015 0.000 0.871 65 T HN 0.080 nan 8.240 nan 0.000 0.479 66 Q N 0.787 120.617 119.800 0.049 0.000 2.378 66 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 66 Q C 1.827 177.925 176.000 0.163 0.000 0.954 66 Q CA 0.490 56.352 55.803 0.098 0.000 0.901 66 Q CB -0.281 28.518 28.738 0.101 0.000 0.981 66 Q HN 0.577 nan 8.270 nan 0.000 0.483 67 N N 0.256 119.037 118.700 0.135 0.000 2.188 67 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 67 N C 1.888 177.538 175.510 0.233 0.000 1.018 67 N CA 1.940 55.113 53.050 0.205 0.000 0.858 67 N CB -0.548 37.847 38.487 -0.154 0.000 0.989 67 N HN 0.399 nan 8.380 nan 0.000 0.426 68 T N -1.503 113.125 114.554 0.124 0.000 2.788 68 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 68 T C 2.082 176.902 174.700 0.199 0.000 1.044 68 T CA 0.981 63.164 62.100 0.138 0.000 1.139 68 T CB -0.754 68.163 68.868 0.082 0.000 0.867 68 T HN -0.077 nan 8.240 nan 0.000 0.454 69 V N 1.651 121.686 119.914 0.202 0.000 2.358 69 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 69 V C 2.734 179.015 176.094 0.312 0.000 1.047 69 V CA 1.167 63.600 62.300 0.221 0.000 1.035 69 V CB -0.601 31.329 31.823 0.178 0.000 0.658 69 V HN 0.450 nan 8.190 nan 0.000 0.452 70 I N 0.084 120.869 120.570 0.358 0.000 2.315 70 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 70 I C 2.531 178.937 176.117 0.482 0.000 1.117 70 I CA 1.606 63.173 61.300 0.444 0.000 1.404 70 I CB -1.060 37.186 38.000 0.411 0.000 1.071 70 I HN 0.406 nan 8.210 nan 0.000 0.419 71 E N 1.403 121.891 120.200 0.479 0.000 2.051 71 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 71 E C 2.390 179.162 176.600 0.287 0.000 0.991 71 E CA 1.413 58.064 56.400 0.418 0.000 0.799 71 E CB -0.033 29.903 29.700 0.394 0.000 0.748 71 E HN 0.289 nan 8.360 nan 0.000 0.449 72 R N -0.796 119.857 120.500 0.256 0.000 2.081 72 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 72 R C 2.376 178.792 176.300 0.193 0.000 1.131 72 R CA 1.296 57.503 56.100 0.179 0.000 0.960 72 R CB -0.559 29.835 30.300 0.157 0.000 0.856 72 R HN 0.264 nan 8.270 nan 0.000 0.436 73 F N 1.662 121.710 119.950 0.163 0.000 2.095 73 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 73 F C 2.152 178.051 175.800 0.165 0.000 1.104 73 F CA 1.706 59.833 58.000 0.212 0.000 1.232 73 F CB -0.374 38.770 39.000 0.240 0.000 0.987 73 F HN -0.156 nan 8.300 nan 0.000 0.475 74 S N 0.225 115.962 115.700 0.063 0.000 2.368 74 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 74 S C 1.851 176.430 174.600 -0.034 0.000 1.030 74 S CA 1.563 59.795 58.200 0.053 0.000 0.999 74 S CB -0.463 62.887 63.200 0.250 0.000 0.844 74 S HN 0.563 nan 8.310 nan 0.000 0.459 75 Q N 0.868 120.664 119.800 -0.007 0.000 2.046 75 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 75 Q C 2.269 178.134 176.000 -0.225 0.000 0.975 75 Q CA 1.152 56.934 55.803 -0.035 0.000 0.836 75 Q CB -0.185 28.576 28.738 0.039 0.000 0.896 75 Q HN 0.441 nan 8.270 nan 0.000 0.428 76 K N 0.080 120.285 120.400 -0.326 0.000 2.026 76 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 76 K C 1.385 177.380 176.600 -1.007 0.000 1.048 76 K CA 1.407 57.337 56.287 -0.595 0.000 0.929 76 K CB 0.025 32.121 32.500 -0.672 0.000 0.713 76 K HN 0.210 nan 8.250 nan 0.000 0.439 77 Y N -1.863 117.923 120.300 -0.857 0.000 2.509 77 Y HA 0.092 4.641 4.550 -0.000 0.000 0.270 77 Y C 0.947 176.144 175.900 -1.172 0.000 1.103 77 Y CA 0.030 57.459 58.100 -1.120 0.000 1.278 77 Y CB 0.615 38.284 38.460 -1.317 0.000 1.087 77 Y HN 0.007 nan 8.280 nan 0.000 0.542 78 F N -2.626 117.065 119.950 -0.431 0.000 2.784 78 F HA 0.233 4.760 4.527 -0.000 0.000 0.323 78 F C 0.217 175.907 175.800 -0.184 0.000 1.085 78 F CA -0.671 57.175 58.000 -0.257 0.000 1.196 78 F CB -0.638 38.272 39.000 -0.150 0.000 1.053 78 F HN -0.005 nan 8.300 nan 0.000 0.578 79 H N -0.071 119.028 119.070 0.047 0.000 2.820 79 H HA -0.162 4.394 4.556 -0.000 0.000 0.295 79 H C -0.440 174.932 175.328 0.073 0.000 1.187 79 H CA 0.633 56.698 56.048 0.027 0.000 1.144 79 H CB -1.931 27.832 29.762 0.002 0.000 1.354 79 H HN 0.214 nan 8.280 nan 0.000 0.395 80 I N -0.174 120.498 120.570 0.170 0.000 2.686 80 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 80 I C -0.005 176.206 176.117 0.158 0.000 1.114 80 I CA -0.689 60.706 61.300 0.158 0.000 1.038 80 I CB 2.224 40.313 38.000 0.149 0.000 1.238 80 I HN 0.012 nan 8.210 nan 0.000 0.420 81 S N 5.631 121.423 115.700 0.154 0.000 2.537 81 S HA 0.411 4.880 4.470 -0.000 0.000 0.275 81 S C -2.345 172.353 174.600 0.163 0.000 1.272 81 S CA -0.970 57.334 58.200 0.173 0.000 1.050 81 S CB 0.789 64.095 63.200 0.176 0.000 0.961 81 S HN 0.308 nan 8.310 nan 0.000 0.496 82 P HA 0.261 nan 4.420 nan 0.000 0.272 82 P C -0.797 176.462 177.300 -0.068 0.000 1.230 82 P CA -0.449 62.628 63.100 -0.038 0.000 0.788 82 P CB 0.342 31.842 31.700 -0.334 0.000 0.949 83 I N 1.093 121.573 120.570 -0.150 0.000 2.359 83 I HA 0.252 4.422 4.170 -0.000 0.000 0.294 83 I C -0.382 175.603 176.117 -0.220 0.000 0.987 83 I CA -0.806 60.443 61.300 -0.084 0.000 1.225 83 I CB 0.359 38.258 38.000 -0.169 0.000 1.366 83 I HN 0.382 nan 8.210 nan 0.000 0.466 84 W N 5.239 126.581 121.300 0.070 0.000 2.429 84 W HA 0.489 5.149 4.660 0.000 0.000 0.314 84 W C -0.063 176.406 176.519 -0.085 0.000 1.062 84 W CA -0.735 56.611 57.345 0.002 0.000 1.211 84 W CB 1.263 30.719 29.460 -0.007 0.000 1.305 84 W HN 0.108 nan 8.180 nan 0.000 0.476 85 V N 5.053 124.897 119.914 -0.118 0.000 2.585 85 V HA 0.194 4.314 4.120 -0.000 0.000 0.296 85 V C 0.250 176.000 176.094 -0.572 0.000 1.035 85 V CA -0.124 61.736 62.300 -0.732 0.000 1.084 85 V CB -0.040 31.455 31.823 -0.547 0.000 0.953 85 V HN 0.624 nan 8.190 nan 0.000 0.483 86 K N 3.487 123.373 120.400 -0.857 0.000 2.579 86 K HA 0.815 5.135 4.320 -0.000 0.000 0.284 86 K C -1.017 175.241 176.600 -0.571 0.000 0.990 86 K CA -0.885 55.101 56.287 -0.503 0.000 0.880 86 K CB 1.904 34.261 32.500 -0.238 0.000 1.488 86 K HN 0.584 nan 8.250 nan 0.000 0.425 87 A N 1.688 124.109 122.820 -0.665 0.000 2.395 87 A HA 0.282 4.602 4.320 -0.000 0.000 0.286 87 A C -0.546 176.721 177.584 -0.528 0.000 1.193 87 A CA 0.036 51.402 52.037 -1.118 0.000 0.852 87 A CB -0.211 17.861 19.000 -1.547 0.000 1.118 87 A HN 0.643 nan 8.150 nan 0.000 0.524 88 K N 3.699 124.047 120.400 -0.087 0.000 2.507 88 K HA 0.253 4.573 4.320 -0.000 0.000 0.252 88 K C -0.785 176.109 176.600 0.490 0.000 0.943 88 K CA -0.469 55.943 56.287 0.209 0.000 0.808 88 K CB 0.869 33.523 32.500 0.258 0.000 1.142 88 K HN 0.793 nan 8.250 nan 0.000 0.426 89 N N 1.945 120.896 118.700 0.418 0.000 2.412 89 N HA 0.179 4.919 4.740 -0.000 0.000 0.254 89 N C 0.133 175.768 175.510 0.208 0.000 1.232 89 N CA 1.047 54.303 53.050 0.343 0.000 0.880 89 N CB 0.992 39.614 38.487 0.225 0.000 1.076 89 N HN 0.844 nan 8.380 nan 0.000 0.458 90 G N -0.024 108.861 108.800 0.141 0.000 2.680 90 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.092 90 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.092 90 G C 0.970 175.890 174.900 0.033 0.000 1.097 90 G CA 0.038 45.188 45.100 0.083 0.000 1.368 90 G HN 0.711 nan 8.290 nan 0.000 0.619 91 C N 0.691 120.010 119.300 0.031 0.000 2.419 91 C HA 0.478 4.938 4.460 -0.000 0.000 0.281 91 C C 1.017 175.968 174.990 -0.065 0.000 1.336 91 C CA 0.449 59.461 59.018 -0.010 0.000 1.770 91 C CB -1.336 26.402 27.740 -0.003 0.000 1.929 91 C HN 0.373 nan 8.230 nan 0.000 0.509 92 V N 1.250 121.096 119.914 -0.113 0.000 2.628 92 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 92 V C -0.488 175.329 176.094 -0.460 0.000 1.045 92 V CA -0.509 61.555 62.300 -0.393 0.000 0.905 92 V CB 1.773 33.114 31.823 -0.804 0.000 0.997 92 V HN 0.297 nan 8.190 nan 0.000 0.436 93 K N 3.075 123.217 120.400 -0.429 0.000 2.213 93 K HA 0.398 4.718 4.320 -0.000 0.000 0.270 93 K C -1.491 174.906 176.600 -0.339 0.000 1.002 93 K CA -0.241 55.888 56.287 -0.264 0.000 0.868 93 K CB 1.462 33.908 32.500 -0.089 0.000 1.093 93 K HN 0.612 nan 8.250 nan 0.000 0.454 94 W N 2.780 124.144 121.300 0.107 0.000 2.228 94 W HA 0.194 4.854 4.660 0.000 0.000 0.364 94 W C 0.458 177.052 176.519 0.125 0.000 0.917 94 W CA -0.654 56.787 57.345 0.161 0.000 1.513 94 W CB 0.130 29.666 29.460 0.126 0.000 1.494 94 W HN 0.481 nan 8.180 nan 0.000 0.346 95 N N 3.427 122.256 118.700 0.214 0.000 3.259 95 N HA 0.157 4.897 4.740 -0.000 0.000 0.308 95 N C -0.849 174.711 175.510 0.084 0.000 1.334 95 N CA -0.090 53.024 53.050 0.107 0.000 1.202 95 N CB -0.101 38.401 38.487 0.026 0.000 1.485 95 N HN 0.172 nan 8.380 nan 0.000 0.549 96 V N -2.297 117.710 119.914 0.154 0.000 3.141 96 V HA 0.493 4.613 4.120 -0.000 0.000 0.312 96 V C 1.205 177.359 176.094 0.101 0.000 1.157 96 V CA -0.959 61.408 62.300 0.111 0.000 1.041 96 V CB 1.754 33.678 31.823 0.168 0.000 1.071 96 V HN -0.022 nan 8.190 nan 0.000 0.441 97 K N 0.260 120.701 120.400 0.068 0.000 2.032 97 K HA -0.011 4.309 4.320 -0.000 0.000 0.209 97 K C 0.557 177.188 176.600 0.051 0.000 1.048 97 K CA 1.965 58.283 56.287 0.051 0.000 0.927 97 K CB -0.106 32.415 32.500 0.034 0.000 0.712 97 K HN 0.725 nan 8.250 nan 0.000 0.441 98 N N 0.128 118.860 118.700 0.053 0.000 2.727 98 N HA 0.134 4.874 4.740 -0.000 0.000 0.252 98 N C -2.496 173.027 175.510 0.021 0.000 1.283 98 N CA -0.968 52.100 53.050 0.030 0.000 0.782 98 N CB 1.819 40.313 38.487 0.011 0.000 1.199 98 N HN -0.141 nan 8.380 nan 0.000 0.520 99 P HA -0.173 nan 4.420 nan 0.000 0.217 99 P C 1.562 178.761 177.300 -0.168 0.000 1.148 99 P CA 1.266 64.335 63.100 -0.052 0.000 0.828 99 P CB 0.278 31.952 31.700 -0.044 0.000 0.783 100 S N -0.873 114.757 115.700 -0.117 0.000 2.474 100 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 100 S C 1.640 176.167 174.600 -0.122 0.000 0.997 100 S CA 0.929 59.049 58.200 -0.134 0.000 0.949 100 S CB -0.879 62.267 63.200 -0.090 0.000 0.766 100 S HN 0.275 nan 8.310 nan 0.000 0.517 101 E N 0.742 120.890 120.200 -0.087 0.000 2.447 101 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 101 E C -0.378 176.179 176.600 -0.072 0.000 1.028 101 E CA -0.122 56.239 56.400 -0.066 0.000 0.876 101 E CB 0.374 30.056 29.700 -0.031 0.000 0.885 101 E HN 0.342 nan 8.360 nan 0.000 0.500 102 V N 2.101 121.952 119.914 -0.104 0.000 2.529 102 V HA 0.069 4.189 4.120 -0.000 0.000 0.292 102 V C 1.012 177.007 176.094 -0.165 0.000 1.028 102 V CA -0.039 62.191 62.300 -0.117 0.000 1.074 102 V CB 0.723 32.431 31.823 -0.191 0.000 0.958 102 V HN 0.149 nan 8.190 nan 0.000 0.481 103 G N 3.512 112.243 108.800 -0.114 0.000 2.414 103 G HA2 0.306 4.266 3.960 -0.000 0.000 0.236 103 G HA3 0.306 4.266 3.960 -0.000 0.000 0.236 103 G C 1.070 175.875 174.900 -0.159 0.000 1.293 103 G CA 0.134 45.167 45.100 -0.112 0.000 0.869 103 G HN 1.130 nan 8.290 nan 0.000 0.556 104 A N 2.084 124.814 122.820 -0.150 0.000 1.978 104 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 104 A C 2.127 179.618 177.584 -0.155 0.000 1.170 104 A CA 2.120 54.047 52.037 -0.183 0.000 0.636 104 A CB -0.301 18.623 19.000 -0.127 0.000 0.810 104 A HN 0.732 nan 8.150 nan 0.000 0.448 105 D N 0.119 120.456 120.400 -0.105 0.000 2.117 105 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 105 D C 1.867 178.122 176.300 -0.076 0.000 0.987 105 D CA 1.500 55.452 54.000 -0.080 0.000 0.829 105 D CB -0.653 40.112 40.800 -0.058 0.000 0.961 105 D HN 0.552 nan 8.370 nan 0.000 0.460 106 R N 0.548 120.993 120.500 -0.092 0.000 2.075 106 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 106 R C 2.651 178.885 176.300 -0.109 0.000 1.126 106 R CA 0.955 57.001 56.100 -0.089 0.000 0.963 106 R CB -0.581 29.663 30.300 -0.093 0.000 0.858 106 R HN 0.094 nan 8.270 nan 0.000 0.435 107 V N 1.525 121.326 119.914 -0.188 0.000 2.287 107 V HA -0.298 3.821 4.120 -0.000 0.000 0.248 107 V C 2.533 178.635 176.094 0.014 0.000 1.053 107 V CA 2.117 64.318 62.300 -0.165 0.000 1.027 107 V CB -0.843 30.702 31.823 -0.463 0.000 0.646 107 V HN 0.443 nan 8.190 nan 0.000 0.447 108 A N 0.319 123.104 122.820 -0.058 0.000 1.908 108 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 108 A C 2.060 179.691 177.584 0.079 0.000 1.181 108 A CA 2.134 54.178 52.037 0.012 0.000 0.627 108 A CB -0.737 18.245 19.000 -0.029 0.000 0.818 108 A HN 0.603 nan 8.150 nan 0.000 0.445 109 N N 0.156 118.886 118.700 0.050 0.000 2.104 109 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 109 N C 1.681 177.279 175.510 0.147 0.000 1.024 109 N CA 1.676 54.775 53.050 0.081 0.000 0.853 109 N CB -0.649 37.858 38.487 0.033 0.000 1.008 109 N HN 0.280 nan 8.380 nan 0.000 0.424 110 V N 0.614 120.605 119.914 0.128 0.000 2.358 110 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 110 V C 2.427 178.628 176.094 0.178 0.000 1.047 110 V CA 0.982 63.367 62.300 0.141 0.000 1.035 110 V CB -0.447 31.416 31.823 0.066 0.000 0.658 110 V HN 0.053 nan 8.190 nan 0.000 0.452 111 V N 0.431 120.467 119.914 0.205 0.000 2.287 111 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 111 V C 2.738 178.914 176.094 0.138 0.000 1.053 111 V CA 2.155 64.569 62.300 0.190 0.000 1.027 111 V CB -1.155 30.833 31.823 0.275 0.000 0.646 111 V HN 0.561 nan 8.190 nan 0.000 0.447 112 A N -0.637 122.298 122.820 0.193 0.000 1.883 112 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 112 A C 2.127 179.802 177.584 0.153 0.000 1.186 112 A CA 2.161 54.315 52.037 0.194 0.000 0.624 112 A CB -0.765 18.379 19.000 0.240 0.000 0.822 112 A HN 0.519 nan 8.150 nan 0.000 0.444 113 F N 0.588 120.613 119.950 0.125 0.000 2.102 113 F HA -0.166 4.361 4.527 0.000 0.000 0.298 113 F C 2.304 178.157 175.800 0.088 0.000 1.105 113 F CA 2.050 60.164 58.000 0.189 0.000 1.239 113 F CB -0.260 38.819 39.000 0.131 0.000 0.991 113 F HN 0.032 nan 8.300 nan 0.000 0.474 114 V N 0.539 120.538 119.914 0.141 0.000 2.407 114 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 114 V C 2.463 178.473 176.094 -0.141 0.000 1.055 114 V CA 1.813 64.116 62.300 0.005 0.000 1.049 114 V CB -0.608 31.229 31.823 0.024 0.000 0.662 114 V HN 0.227 nan 8.190 nan 0.000 0.455 115 K N -0.122 120.156 120.400 -0.203 0.000 2.103 115 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 115 K C 1.922 178.304 176.600 -0.363 0.000 1.052 115 K CA 1.258 57.337 56.287 -0.346 0.000 0.945 115 K CB -0.045 32.028 32.500 -0.711 0.000 0.722 115 K HN 0.578 nan 8.250 nan 0.000 0.443 116 E N -1.722 118.224 120.200 -0.423 0.000 2.413 116 E HA 0.058 4.408 4.350 -0.000 0.000 0.203 116 E C 1.147 177.284 176.600 -0.771 0.000 0.957 116 E CA 0.216 56.263 56.400 -0.589 0.000 0.950 116 E CB 0.424 29.687 29.700 -0.727 0.000 0.957 116 E HN 0.283 nan 8.360 nan 0.000 0.497 117 Y N -0.177 119.851 120.300 -0.454 0.000 2.664 117 Y HA 0.351 4.901 4.550 -0.000 0.000 0.278 117 Y C 1.079 176.630 175.900 -0.582 0.000 1.130 117 Y CA 0.130 57.865 58.100 -0.608 0.000 1.260 117 Y CB 1.724 39.593 38.460 -0.983 0.000 1.369 117 Y HN 0.036 nan 8.280 nan 0.000 0.499 118 G N -0.218 108.281 108.800 -0.502 0.000 2.359 118 G HA2 0.077 4.037 3.960 -0.000 0.000 0.293 118 G HA3 0.077 4.037 3.960 -0.000 0.000 0.293 118 G C -0.749 174.142 174.900 -0.015 0.000 1.300 118 G CA -0.790 44.193 45.100 -0.194 0.000 0.888 118 G HN -0.200 nan 8.290 nan 0.000 0.541 119 K N 0.190 120.643 120.400 0.087 0.000 2.374 119 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 119 K C 0.168 176.874 176.600 0.178 0.000 1.023 119 K CA 0.162 56.521 56.287 0.120 0.000 1.103 119 K CB 0.305 32.833 32.500 0.046 0.000 0.848 119 K HN 0.398 nan 8.250 nan 0.000 0.528 120 N N 0.567 119.434 118.700 0.278 0.000 2.430 120 N HA 0.450 5.190 4.740 -0.000 0.000 0.290 120 N C -0.372 175.284 175.510 0.245 0.000 1.063 120 N CA -0.156 53.008 53.050 0.190 0.000 0.883 120 N CB 2.534 41.093 38.487 0.119 0.000 1.465 120 N HN 0.139 nan 8.380 nan 0.000 0.493 121 G N 0.664 109.431 108.800 -0.054 0.000 2.313 121 G HA2 0.370 4.330 3.960 -0.000 0.000 0.296 121 G HA3 0.370 4.330 3.960 -0.000 0.000 0.296 121 G C -1.868 172.777 174.900 -0.425 0.000 1.356 121 G CA -0.705 44.233 45.100 -0.271 0.000 0.833 121 G HN 0.352 nan 8.290 nan 0.000 0.552 122 I N 0.508 120.851 120.570 -0.379 0.000 2.466 122 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 122 I C -0.609 175.343 176.117 -0.276 0.000 1.026 122 I CA -0.702 60.436 61.300 -0.270 0.000 1.078 122 I CB 2.039 39.955 38.000 -0.140 0.000 1.249 122 I HN 0.262 nan 8.210 nan 0.000 0.429 123 I N 6.956 127.386 120.570 -0.233 0.000 2.362 123 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 123 I C -0.415 175.653 176.117 -0.082 0.000 0.994 123 I CA -0.415 60.786 61.300 -0.165 0.000 1.158 123 I CB 1.577 39.492 38.000 -0.142 0.000 1.315 123 I HN 0.356 nan 8.210 nan 0.000 0.451 124 I N 5.380 125.914 120.570 -0.060 0.000 2.355 124 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 124 I C -0.669 175.428 176.117 -0.034 0.000 0.999 124 I CA -0.312 60.965 61.300 -0.037 0.000 1.163 124 I CB 1.350 39.338 38.000 -0.021 0.000 1.316 124 I HN 0.494 nan 8.210 nan 0.000 0.454 125 D N 8.394 128.775 120.400 -0.032 0.000 2.453 125 D HA 0.360 5.000 4.640 -0.000 0.000 0.238 125 D C -0.702 175.583 176.300 -0.026 0.000 1.088 125 D CA -0.433 53.550 54.000 -0.029 0.000 0.854 125 D CB 1.133 41.915 40.800 -0.030 0.000 1.076 125 D HN 0.366 nan 8.370 nan 0.000 0.533 126 M N 3.306 122.904 119.600 -0.003 0.000 2.261 126 M HA 0.452 4.931 4.480 -0.000 0.000 0.349 126 M C 0.666 176.989 176.300 0.037 0.000 1.305 126 M CA -0.319 54.983 55.300 0.003 0.000 1.240 126 M CB 1.500 34.151 32.600 0.085 0.000 1.394 126 M HN 0.394 nan 8.290 nan 0.000 0.438 127 G N 0.771 109.579 108.800 0.013 0.000 3.259 127 G HA2 0.282 4.241 3.960 -0.000 0.000 0.178 127 G HA3 0.282 4.241 3.960 -0.000 0.000 0.178 127 G C 0.473 175.402 174.900 0.048 0.000 1.129 127 G CA -0.271 44.855 45.100 0.043 0.000 0.816 127 G HN 0.406 nan 8.290 nan 0.000 0.634 128 T N 1.064 115.648 114.554 0.050 0.000 2.635 128 T HA 0.099 4.449 4.350 -0.000 0.000 0.267 128 T C 1.223 175.938 174.700 0.026 0.000 1.040 128 T CA 1.782 63.913 62.100 0.052 0.000 1.156 128 T CB -0.399 68.484 68.868 0.025 0.000 0.863 128 T HN 0.828 nan 8.240 nan 0.000 0.430 129 A N 0.568 123.387 122.820 -0.003 0.000 2.311 129 A HA 0.629 4.949 4.320 -0.000 0.000 0.334 129 A C -0.047 177.505 177.584 -0.054 0.000 1.139 129 A CA -0.575 51.444 52.037 -0.030 0.000 0.830 129 A CB 1.015 20.001 19.000 -0.024 0.000 1.234 129 A HN 0.186 nan 8.150 nan 0.000 0.483 130 T N 1.810 116.309 114.554 -0.092 0.000 2.771 130 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 130 T C 0.097 174.757 174.700 -0.067 0.000 0.982 130 T CA -0.061 61.975 62.100 -0.107 0.000 0.978 130 T CB 0.757 69.504 68.868 -0.201 0.000 0.930 130 T HN 0.882 nan 8.240 nan 0.000 0.447 131 T N 0.242 114.769 114.554 -0.045 0.000 2.888 131 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 131 T C -0.406 174.282 174.700 -0.020 0.000 1.017 131 T CA -0.781 61.306 62.100 -0.022 0.000 1.022 131 T CB 1.300 70.165 68.868 -0.004 0.000 1.013 131 T HN 0.260 nan 8.240 nan 0.000 0.465 132 V N 2.247 122.156 119.914 -0.008 0.000 2.495 132 V HA 0.539 4.658 4.120 -0.000 0.000 0.298 132 V C -0.871 175.232 176.094 0.015 0.000 1.031 132 V CA -0.748 61.543 62.300 -0.014 0.000 0.871 132 V CB 1.736 33.545 31.823 -0.024 0.000 0.988 132 V HN 0.963 nan 8.190 nan 0.000 0.432 133 D N 3.358 123.766 120.400 0.014 0.000 2.787 133 D HA 0.518 5.158 4.640 -0.000 0.000 0.246 133 D C -1.140 175.148 176.300 -0.020 0.000 1.150 133 D CA -0.353 53.713 54.000 0.110 0.000 0.864 133 D CB 2.897 43.821 40.800 0.207 0.000 1.481 133 D HN 0.377 nan 8.370 nan 0.000 0.509 134 L N 2.538 123.703 121.223 -0.096 0.000 2.313 134 L HA 0.513 4.852 4.340 -0.000 0.000 0.283 134 L C -1.413 175.330 176.870 -0.212 0.000 1.013 134 L CA -0.570 54.130 54.840 -0.234 0.000 0.816 134 L CB 1.683 43.527 42.059 -0.358 0.000 1.236 134 L HN 0.118 nan 8.230 nan 0.000 0.419 135 V N 5.669 125.462 119.914 -0.202 0.000 2.487 135 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 135 V C -0.650 175.361 176.094 -0.138 0.000 1.028 135 V CA -0.665 61.559 62.300 -0.127 0.000 0.860 135 V CB 1.781 33.571 31.823 -0.056 0.000 0.991 135 V HN 0.519 nan 8.190 nan 0.000 0.427 136 V N 4.132 123.970 119.914 -0.127 0.000 2.525 136 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 136 V C 0.674 176.757 176.094 -0.019 0.000 1.034 136 V CA -0.591 61.665 62.300 -0.073 0.000 0.863 136 V CB 1.298 33.059 31.823 -0.104 0.000 0.999 136 V HN 1.065 nan 8.190 nan 0.000 0.423 137 N N 3.574 122.283 118.700 0.015 0.000 2.721 137 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 137 N C 1.076 176.582 175.510 -0.008 0.000 1.072 137 N CA 0.912 53.971 53.050 0.015 0.000 0.710 137 N CB -0.518 37.980 38.487 0.019 0.000 0.993 137 N HN 1.581 nan 8.380 nan 0.000 0.547 138 G N -1.859 106.934 108.800 -0.012 0.000 2.179 138 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.260 138 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.260 138 G C -0.125 174.706 174.900 -0.115 0.000 0.977 138 G CA 0.471 45.542 45.100 -0.048 0.000 0.641 138 G HN 0.502 nan 8.290 nan 0.000 0.533 139 S N -0.093 115.548 115.700 -0.098 0.000 2.442 139 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 139 S C -0.336 174.192 174.600 -0.120 0.000 1.131 139 S CA -0.583 57.540 58.200 -0.128 0.000 1.092 139 S CB 1.138 64.294 63.200 -0.073 0.000 0.998 139 S HN 0.527 nan 8.310 nan 0.000 0.478 140 Y N 3.333 123.447 120.300 -0.310 0.000 2.465 140 Y HA 0.141 4.691 4.550 -0.000 0.000 0.331 140 Y C 1.099 176.954 175.900 -0.075 0.000 1.102 140 Y CA 0.015 57.996 58.100 -0.199 0.000 1.358 140 Y CB 0.485 38.835 38.460 -0.184 0.000 1.213 140 Y HN 0.650 nan 8.280 nan 0.000 0.525 141 E N 4.124 123.944 120.200 -0.632 0.000 2.460 141 E HA 0.278 4.628 4.350 -0.000 0.000 0.200 141 E C 0.995 177.230 176.600 -0.607 0.000 1.011 141 E CA 0.692 56.799 56.400 -0.488 0.000 0.912 141 E CB 0.441 29.904 29.700 -0.395 0.000 0.953 141 E HN 0.979 nan 8.360 nan 0.000 0.494 142 G N -0.290 107.805 108.800 -1.176 0.000 2.342 142 G HA2 0.209 4.168 3.960 -0.000 0.000 0.220 142 G HA3 0.209 4.168 3.960 -0.000 0.000 0.220 142 G C 0.100 174.777 174.900 -0.372 0.000 1.243 142 G CA -0.199 44.501 45.100 -0.667 0.000 1.083 142 G HN 0.529 nan 8.290 nan 0.000 0.500 143 G N -1.743 106.980 108.800 -0.129 0.000 2.498 143 G HA2 0.842 4.802 3.960 -0.000 0.000 0.181 143 G HA3 0.842 4.802 3.960 -0.000 0.000 0.181 143 G C -0.578 174.313 174.900 -0.015 0.000 1.169 143 G CA 1.341 46.411 45.100 -0.051 0.000 0.992 143 G HN 2.581 nan 8.290 nan 0.000 0.490 144 A N -0.960 121.861 122.820 0.001 0.000 2.556 144 A HA 0.868 5.188 4.320 -0.000 0.000 0.294 144 A C -1.447 176.136 177.584 -0.000 0.000 1.091 144 A CA -0.538 51.497 52.037 -0.002 0.000 0.704 144 A CB 1.395 20.389 19.000 -0.010 0.000 1.300 144 A HN 1.020 nan 8.150 nan 0.000 0.406 145 I N 1.456 122.023 120.570 -0.006 0.000 2.499 145 I HA 0.506 4.676 4.170 -0.000 0.000 0.288 145 I C -0.857 175.246 176.117 -0.023 0.000 1.048 145 I CA -0.448 60.844 61.300 -0.013 0.000 1.062 145 I CB 1.812 39.809 38.000 -0.006 0.000 1.238 145 I HN 0.688 nan 8.210 nan 0.000 0.426 146 L N 4.140 125.339 121.223 -0.041 0.000 2.327 146 L HA 0.797 5.137 4.340 -0.000 0.000 0.258 146 L C -2.846 173.987 176.870 -0.062 0.000 1.024 146 L CA -2.457 52.353 54.840 -0.049 0.000 0.825 146 L CB 1.215 43.237 42.059 -0.061 0.000 1.386 146 L HN 0.172 nan 8.230 nan 0.000 0.417 147 P HA 0.150 nan 4.420 nan 0.000 0.268 147 P C 0.028 177.267 177.300 -0.102 0.000 1.205 147 P CA 0.083 63.154 63.100 -0.048 0.000 0.771 147 P CB 0.722 32.410 31.700 -0.021 0.000 0.858 148 G N 1.109 109.862 108.800 -0.077 0.000 2.651 148 G HA2 0.103 4.063 3.960 -0.000 0.000 0.260 148 G HA3 0.103 4.063 3.960 -0.000 0.000 0.260 148 G C 0.440 175.295 174.900 -0.075 0.000 1.216 148 G CA -0.495 44.523 45.100 -0.136 0.000 0.913 148 G HN 0.359 nan 8.290 nan 0.000 0.535 149 F N -0.653 119.346 119.950 0.082 0.000 2.095 149 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 149 F C 2.206 178.067 175.800 0.102 0.000 1.104 149 F CA 1.580 59.627 58.000 0.078 0.000 1.232 149 F CB -0.307 38.742 39.000 0.082 0.000 0.987 149 F HN 0.436 nan 8.300 nan 0.000 0.475 150 F N 0.411 120.507 119.950 0.244 0.000 2.186 150 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 150 F C 2.489 178.377 175.800 0.147 0.000 1.090 150 F CA 1.406 59.505 58.000 0.166 0.000 1.307 150 F CB -0.418 38.656 39.000 0.122 0.000 1.019 150 F HN -0.071 nan 8.300 nan 0.000 0.489 151 M N -0.331 119.363 119.600 0.158 0.000 2.108 151 M HA -0.289 4.191 4.480 -0.000 0.000 0.261 151 M C 2.067 178.373 176.300 0.009 0.000 1.066 151 M CA 1.935 57.277 55.300 0.070 0.000 1.107 151 M CB -0.178 32.469 32.600 0.077 0.000 1.356 151 M HN 0.280 nan 8.290 nan 0.000 0.406 152 M N -0.333 119.275 119.600 0.015 0.000 2.077 152 M HA -0.167 4.312 4.480 -0.000 0.000 0.261 152 M C 2.197 178.485 176.300 -0.020 0.000 1.070 152 M CA 1.998 57.306 55.300 0.013 0.000 1.125 152 M CB -0.702 31.925 32.600 0.046 0.000 1.339 152 M HN 0.457 nan 8.290 nan 0.000 0.409 153 V N -2.272 117.603 119.914 -0.064 0.000 2.407 153 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 153 V C 2.344 178.353 176.094 -0.142 0.000 1.055 153 V CA 2.180 64.419 62.300 -0.101 0.000 1.049 153 V CB -1.434 30.327 31.823 -0.103 0.000 0.662 153 V HN 0.533 nan 8.190 nan 0.000 0.455 154 H N 1.729 120.550 119.070 -0.415 0.000 2.389 154 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 154 H C 2.511 177.815 175.328 -0.039 0.000 1.081 154 H CA 2.208 58.093 56.048 -0.270 0.000 1.345 154 H CB -0.005 29.488 29.762 -0.447 0.000 1.393 154 H HN 0.711 nan 8.280 nan 0.000 0.520 155 S N 0.310 116.003 115.700 -0.012 0.000 2.383 155 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 155 S C 2.446 177.010 174.600 -0.060 0.000 1.026 155 S CA 0.871 59.056 58.200 -0.025 0.000 0.981 155 S CB -0.718 62.495 63.200 0.021 0.000 0.818 155 S HN 0.370 nan 8.310 nan 0.000 0.472 156 L N -0.281 120.927 121.223 -0.026 0.000 2.056 156 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 156 L C 2.525 179.406 176.870 0.019 0.000 1.078 156 L CA 1.610 56.449 54.840 -0.001 0.000 0.749 156 L CB -0.573 41.499 42.059 0.022 0.000 0.901 156 L HN 0.339 nan 8.230 nan 0.000 0.433 157 F N 0.748 120.604 119.950 -0.157 0.000 2.084 157 F HA -0.155 4.373 4.527 0.001 0.000 0.296 157 F C 2.639 178.334 175.800 -0.176 0.000 1.111 157 F CA 1.455 59.360 58.000 -0.158 0.000 1.224 157 F CB -0.254 38.636 39.000 -0.185 0.000 0.991 157 F HN -0.130 nan 8.300 nan 0.000 0.471 158 R N 0.345 120.533 120.500 -0.520 0.000 2.148 158 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 158 R C 2.211 178.318 176.300 -0.322 0.000 1.088 158 R CA 1.000 56.752 56.100 -0.580 0.000 0.985 158 R CB -1.613 28.396 30.300 -0.486 0.000 0.880 158 R HN 0.447 nan 8.270 nan 0.000 0.451 159 G N -0.263 108.413 108.800 -0.206 0.000 3.141 159 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 159 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 159 G C -0.029 174.813 174.900 -0.098 0.000 1.170 159 G CA 0.151 45.178 45.100 -0.122 0.000 0.769 159 G HN 0.111 nan 8.290 nan 0.000 0.546 160 T N -1.373 113.109 114.554 -0.120 0.000 2.894 160 T HA 0.514 4.863 4.350 -0.000 0.000 0.309 160 T C 1.015 175.663 174.700 -0.088 0.000 1.208 160 T CA 0.211 62.266 62.100 -0.076 0.000 1.016 160 T CB 1.790 70.634 68.868 -0.041 0.000 1.192 160 T HN 0.026 nan 8.240 nan 0.000 0.491 161 A N 2.025 124.812 122.820 -0.055 0.000 1.898 161 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 161 A C 1.816 179.390 177.584 -0.017 0.000 1.183 161 A CA 1.201 53.211 52.037 -0.046 0.000 0.622 161 A CB -0.188 18.794 19.000 -0.031 0.000 0.824 161 A HN 0.758 nan 8.150 nan 0.000 0.444 162 K N -0.838 119.563 120.400 0.001 0.000 2.323 162 K HA 0.301 4.621 4.320 -0.000 0.000 0.197 162 K C -0.208 176.424 176.600 0.052 0.000 1.043 162 K CA -0.106 56.195 56.287 0.023 0.000 0.997 162 K CB 0.081 32.590 32.500 0.015 0.000 0.807 162 K HN 0.352 nan 8.250 nan 0.000 0.497 163 L N 3.647 124.908 121.223 0.064 0.000 2.349 163 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 163 L C -2.053 174.938 176.870 0.200 0.000 1.115 163 L CA -2.067 52.831 54.840 0.096 0.000 0.820 163 L CB 0.348 42.454 42.059 0.077 0.000 1.135 163 L HN -0.049 nan 8.230 nan 0.000 0.445 164 P HA 0.158 nan 4.420 nan 0.000 0.279 164 P C -0.965 176.305 177.300 -0.050 0.000 1.276 164 P CA -0.757 62.394 63.100 0.084 0.000 0.801 164 P CB 1.301 33.000 31.700 -0.001 0.000 1.127 165 L N 1.267 122.211 121.223 -0.464 0.000 2.278 165 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 165 L C -0.610 176.139 176.870 -0.202 0.000 1.072 165 L CA -0.258 54.297 54.840 -0.475 0.000 0.819 165 L CB 0.081 41.623 42.059 -0.863 0.000 1.176 165 L HN 0.018 nan 8.230 nan 0.000 0.435 166 V N 4.892 124.749 119.914 -0.094 0.000 2.539 166 V HA 0.301 4.421 4.120 -0.000 0.000 0.292 166 V C 0.310 176.410 176.094 0.009 0.000 1.045 166 V CA -0.817 61.465 62.300 -0.030 0.000 0.945 166 V CB 1.562 33.386 31.823 0.001 0.000 0.993 166 V HN 0.797 nan 8.190 nan 0.000 0.464 167 E N 2.520 122.734 120.200 0.023 0.000 2.360 167 E HA 0.187 4.537 4.350 -0.000 0.000 0.269 167 E C -0.866 175.755 176.600 0.034 0.000 1.022 167 E CA -0.472 55.955 56.400 0.045 0.000 0.887 167 E CB 1.253 30.968 29.700 0.026 0.000 0.990 167 E HN 0.481 nan 8.360 nan 0.000 0.426 168 V N 5.943 125.885 119.914 0.047 0.000 2.397 168 V HA 0.147 4.267 4.120 -0.000 0.000 0.262 168 V C 0.155 176.195 176.094 -0.090 0.000 1.047 168 V CA 0.385 62.673 62.300 -0.019 0.000 1.003 168 V CB -0.024 31.804 31.823 0.009 0.000 1.037 168 V HN 0.580 nan 8.190 nan 0.000 0.480 169 K N 6.815 127.154 120.400 -0.103 0.000 2.550 169 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 169 K C -3.066 173.453 176.600 -0.137 0.000 0.943 169 K CA -1.748 54.471 56.287 -0.112 0.000 0.806 169 K CB 2.905 35.374 32.500 -0.050 0.000 1.289 169 K HN 0.259 nan 8.250 nan 0.000 0.435 170 P HA 0.056 nan 4.420 nan 0.000 0.269 170 P C -1.214 175.940 177.300 -0.243 0.000 1.215 170 P CA -0.292 62.681 63.100 -0.212 0.000 0.780 170 P CB 0.881 32.457 31.700 -0.208 0.000 0.898 171 A N 2.129 124.718 122.820 -0.386 0.000 2.331 171 A HA 0.352 4.672 4.320 -0.000 0.000 0.283 171 A C 0.272 177.424 177.584 -0.720 0.000 1.142 171 A CA -0.311 51.215 52.037 -0.851 0.000 0.812 171 A CB -0.043 18.239 19.000 -1.196 0.000 1.074 171 A HN 0.611 nan 8.150 nan 0.000 0.497 172 D N 0.512 120.504 120.400 -0.679 0.000 2.755 172 D HA 0.360 5.000 4.640 -0.000 0.000 0.257 172 D C -0.575 175.669 176.300 -0.093 0.000 1.291 172 D CA -0.172 53.675 54.000 -0.255 0.000 0.836 172 D CB -0.664 40.101 40.800 -0.057 0.000 1.059 172 D HN 0.283 nan 8.370 nan 0.000 0.486 173 F N -3.429 116.527 119.950 0.009 0.000 2.645 173 F HA 0.509 5.036 4.527 -0.000 0.000 0.310 173 F C 0.576 176.395 175.800 0.031 0.000 1.102 173 F CA -1.487 56.523 58.000 0.016 0.000 0.952 173 F CB 0.807 39.814 39.000 0.012 0.000 1.326 173 F HN -0.299 nan 8.300 nan 0.000 0.456 174 V N 0.639 120.710 119.914 0.262 0.000 2.488 174 V HA 0.031 4.151 4.120 -0.000 0.000 0.246 174 V C 0.417 176.638 176.094 0.211 0.000 1.046 174 V CA 1.354 63.758 62.300 0.174 0.000 1.053 174 V CB 0.204 32.098 31.823 0.117 0.000 0.679 174 V HN 0.691 nan 8.190 nan 0.000 0.458 175 V N -2.671 117.403 119.914 0.268 0.000 2.841 175 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 175 V C -0.014 176.209 176.094 0.216 0.000 1.090 175 V CA -0.512 61.922 62.300 0.224 0.000 0.930 175 V CB 1.086 32.971 31.823 0.104 0.000 1.014 175 V HN 0.150 nan 8.190 nan 0.000 0.425 176 G N 2.005 110.914 108.800 0.182 0.000 2.442 176 G HA2 0.436 4.396 3.960 -0.000 0.000 0.249 176 G HA3 0.436 4.396 3.960 -0.000 0.000 0.249 176 G C 0.360 175.162 174.900 -0.163 0.000 1.263 176 G CA -0.495 44.547 45.100 -0.096 0.000 0.846 176 G HN 0.780 nan 8.290 nan 0.000 0.555 177 K N 0.579 120.797 120.400 -0.303 0.000 2.358 177 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 177 K C -0.054 176.467 176.600 -0.130 0.000 1.025 177 K CA 0.261 56.435 56.287 -0.188 0.000 1.104 177 K CB 0.681 33.054 32.500 -0.213 0.000 0.855 177 K HN 0.829 nan 8.250 nan 0.000 0.531 178 D N -2.807 117.519 120.400 -0.124 0.000 2.643 178 D HA 0.109 4.749 4.640 -0.000 0.000 0.283 178 D C 0.676 176.954 176.300 -0.036 0.000 1.242 178 D CA -0.578 53.382 54.000 -0.068 0.000 0.863 178 D CB 0.282 41.042 40.800 -0.066 0.000 1.382 178 D HN -0.287 nan 8.370 nan 0.000 0.444 179 T N -0.253 114.294 114.554 -0.013 0.000 2.684 179 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 179 T C 1.332 176.046 174.700 0.023 0.000 1.036 179 T CA 1.868 63.974 62.100 0.009 0.000 1.148 179 T CB -0.305 68.570 68.868 0.013 0.000 0.863 179 T HN 0.487 nan 8.240 nan 0.000 0.436 180 E N 0.937 121.146 120.200 0.016 0.000 2.085 180 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 180 E C 2.378 179.023 176.600 0.076 0.000 0.994 180 E CA 1.053 57.474 56.400 0.034 0.000 0.801 180 E CB -0.156 29.557 29.700 0.021 0.000 0.743 180 E HN 0.623 nan 8.360 nan 0.000 0.453 181 E N 0.719 120.954 120.200 0.058 0.000 2.077 181 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 181 E C 1.898 178.648 176.600 0.250 0.000 0.989 181 E CA 0.865 57.359 56.400 0.156 0.000 0.800 181 E CB -0.111 29.429 29.700 -0.266 0.000 0.746 181 E HN 0.165 nan 8.360 nan 0.000 0.452 182 N N 0.749 119.521 118.700 0.121 0.000 2.104 182 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 182 N C 1.763 177.348 175.510 0.125 0.000 1.024 182 N CA 1.059 54.184 53.050 0.126 0.000 0.853 182 N CB -0.073 38.454 38.487 0.067 0.000 1.008 182 N HN 0.132 nan 8.380 nan 0.000 0.424 183 I N 0.115 120.745 120.570 0.100 0.000 2.406 183 I HA -0.143 4.027 4.170 -0.000 0.000 0.249 183 I C 2.085 178.255 176.117 0.088 0.000 1.122 183 I CA 0.704 62.053 61.300 0.081 0.000 1.431 183 I CB -0.070 37.965 38.000 0.058 0.000 1.087 183 I HN 0.076 nan 8.210 nan 0.000 0.424 184 R N 0.270 120.832 120.500 0.104 0.000 2.081 184 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 184 R C 2.259 178.581 176.300 0.036 0.000 1.131 184 R CA 1.314 57.454 56.100 0.068 0.000 0.960 184 R CB -0.523 29.830 30.300 0.089 0.000 0.856 184 R HN 0.203 nan 8.270 nan 0.000 0.436 185 L N 0.358 121.632 121.223 0.085 0.000 2.017 185 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 185 L C 2.112 179.029 176.870 0.079 0.000 1.073 185 L CA 2.246 57.114 54.840 0.047 0.000 0.745 185 L CB -1.051 41.101 42.059 0.156 0.000 0.894 185 L HN 0.202 nan 8.230 nan 0.000 0.432 186 G N -1.408 107.452 108.800 0.101 0.000 2.404 186 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 186 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 186 G C 1.452 176.414 174.900 0.103 0.000 1.174 186 G CA 1.046 46.207 45.100 0.101 0.000 0.780 186 G HN 0.335 nan 8.290 nan 0.000 0.537 187 V N 0.017 119.992 119.914 0.103 0.000 2.331 187 V HA -0.057 4.063 4.120 -0.000 0.000 0.242 187 V C 2.875 179.099 176.094 0.216 0.000 1.034 187 V CA 1.267 63.652 62.300 0.142 0.000 1.027 187 V CB 0.076 31.984 31.823 0.141 0.000 0.667 187 V HN 0.230 nan 8.190 nan 0.000 0.457 188 V N 0.460 120.456 119.914 0.137 0.000 2.283 188 V HA -0.141 3.978 4.120 -0.000 0.000 0.239 188 V C 2.130 178.256 176.094 0.053 0.000 1.035 188 V CA 1.971 64.330 62.300 0.099 0.000 1.018 188 V CB -0.907 30.818 31.823 -0.163 0.000 0.658 188 V HN 0.524 nan 8.190 nan 0.000 0.459 189 N N 0.917 119.571 118.700 -0.077 0.000 2.104 189 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 189 N C 1.912 177.312 175.510 -0.182 0.000 1.024 189 N CA 1.621 54.538 53.050 -0.222 0.000 0.853 189 N CB -0.403 37.945 38.487 -0.231 0.000 1.008 189 N HN 0.549 nan 8.380 nan 0.000 0.424 190 G N 0.950 109.786 108.800 0.060 0.000 2.476 190 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 190 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 190 G C 1.733 176.717 174.900 0.139 0.000 1.164 190 G CA 0.940 46.150 45.100 0.184 0.000 0.768 190 G HN 0.245 nan 8.290 nan 0.000 0.560 191 S N -0.177 115.593 115.700 0.117 0.000 2.402 191 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 191 S C 2.493 177.127 174.600 0.057 0.000 1.021 191 S CA 0.972 59.213 58.200 0.069 0.000 0.974 191 S CB -0.153 63.046 63.200 -0.002 0.000 0.800 191 S HN 0.190 nan 8.310 nan 0.000 0.484 192 V N 0.801 120.747 119.914 0.052 0.000 2.295 192 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 192 V C 1.826 177.917 176.094 -0.004 0.000 1.049 192 V CA 1.703 63.993 62.300 -0.016 0.000 1.024 192 V CB -0.874 30.877 31.823 -0.120 0.000 0.648 192 V HN 0.562 nan 8.190 nan 0.000 0.447 193 Y N 0.296 120.622 120.300 0.042 0.000 2.165 193 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 193 Y C 2.568 178.479 175.900 0.019 0.000 1.155 193 Y CA 1.040 59.156 58.100 0.026 0.000 1.164 193 Y CB -0.498 37.975 38.460 0.021 0.000 0.978 193 Y HN 0.250 nan 8.280 nan 0.000 0.513 194 A N 0.404 123.328 122.820 0.174 0.000 1.883 194 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 194 A C 2.185 179.805 177.584 0.060 0.000 1.186 194 A CA 1.693 53.785 52.037 0.091 0.000 0.624 194 A CB -1.109 17.923 19.000 0.054 0.000 0.822 194 A HN 0.468 nan 8.150 nan 0.000 0.444 195 L N -0.784 120.467 121.223 0.045 0.000 2.046 195 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 195 L C 2.612 179.508 176.870 0.043 0.000 1.077 195 L CA 1.787 56.643 54.840 0.027 0.000 0.747 195 L CB -0.631 41.436 42.059 0.014 0.000 0.896 195 L HN 0.465 nan 8.230 nan 0.000 0.432 196 E N -0.103 120.138 120.200 0.069 0.000 2.110 196 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 196 E C 2.220 178.860 176.600 0.068 0.000 0.988 196 E CA 1.029 57.475 56.400 0.077 0.000 0.804 196 E CB -0.299 29.470 29.700 0.115 0.000 0.745 196 E HN 0.579 nan 8.360 nan 0.000 0.458 197 G N 1.094 109.938 108.800 0.072 0.000 2.402 197 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 197 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 197 G C 1.591 176.513 174.900 0.035 0.000 1.162 197 G CA 0.435 45.565 45.100 0.050 0.000 0.777 197 G HN 0.108 nan 8.290 nan 0.000 0.539 198 I N 0.442 121.030 120.570 0.031 0.000 2.226 198 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 198 I C 2.631 178.760 176.117 0.020 0.000 1.100 198 I CA 0.762 62.074 61.300 0.020 0.000 1.374 198 I CB -0.159 37.847 38.000 0.010 0.000 1.057 198 I HN 0.137 nan 8.210 nan 0.000 0.413 199 I N 0.600 121.183 120.570 0.021 0.000 2.179 199 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 199 I C 2.701 178.836 176.117 0.030 0.000 1.088 199 I CA 1.603 62.914 61.300 0.019 0.000 1.357 199 I CB -0.893 37.120 38.000 0.021 0.000 1.051 199 I HN 0.259 nan 8.210 nan 0.000 0.409 200 G N 0.654 109.474 108.800 0.034 0.000 2.476 200 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 200 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 200 G C 1.735 176.656 174.900 0.035 0.000 1.164 200 G CA 1.093 46.213 45.100 0.034 0.000 0.768 200 G HN 0.206 nan 8.290 nan 0.000 0.560 201 R N 0.431 120.951 120.500 0.034 0.000 2.092 201 R HA 0.142 4.482 4.340 -0.000 0.000 0.231 201 R C 2.528 178.864 176.300 0.061 0.000 1.119 201 R CA 0.913 57.034 56.100 0.035 0.000 0.970 201 R CB -0.563 29.754 30.300 0.029 0.000 0.864 201 R HN 0.467 nan 8.270 nan 0.000 0.440 202 I N 0.438 121.053 120.570 0.076 0.000 2.179 202 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 202 I C 2.005 178.226 176.117 0.173 0.000 1.088 202 I CA 1.553 62.938 61.300 0.142 0.000 1.357 202 I CB -0.224 37.812 38.000 0.061 0.000 1.051 202 I HN 0.174 nan 8.210 nan 0.000 0.409 203 K N 0.559 121.016 120.400 0.096 0.000 2.147 203 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 203 K C 1.884 178.521 176.600 0.062 0.000 1.049 203 K CA 1.221 57.557 56.287 0.082 0.000 0.936 203 K CB -0.119 32.412 32.500 0.051 0.000 0.722 203 K HN 0.399 nan 8.250 nan 0.000 0.446 204 E N 0.204 120.429 120.200 0.042 0.000 2.204 204 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 204 E C 1.774 178.359 176.600 -0.025 0.000 0.990 204 E CA 0.967 57.372 56.400 0.009 0.000 0.821 204 E CB 0.202 29.904 29.700 0.004 0.000 0.750 204 E HN 0.073 nan 8.360 nan 0.000 0.477 205 V N -0.632 119.261 119.914 -0.036 0.000 2.672 205 V HA -0.097 4.023 4.120 -0.000 0.000 0.242 205 V C 1.061 176.963 176.094 -0.320 0.000 1.059 205 V CA 1.091 63.262 62.300 -0.215 0.000 1.081 205 V CB -0.101 31.527 31.823 -0.325 0.000 0.752 205 V HN 0.224 nan 8.190 nan 0.000 0.472 206 Y N 0.466 120.757 120.300 -0.015 0.000 2.467 206 Y HA 0.567 5.117 4.550 -0.000 0.000 0.250 206 Y C 1.363 177.259 175.900 -0.007 0.000 1.155 206 Y CA 0.399 58.490 58.100 -0.014 0.000 1.249 206 Y CB 0.473 38.919 38.460 -0.022 0.000 1.146 206 Y HN 0.329 nan 8.280 nan 0.000 0.524 207 G N 0.654 109.518 108.800 0.107 0.000 2.728 207 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.294 207 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.294 207 G C -1.102 173.841 174.900 0.073 0.000 1.342 207 G CA -0.499 44.643 45.100 0.071 0.000 0.866 207 G HN 0.147 nan 8.290 nan 0.000 0.534 208 D N 0.725 121.156 120.400 0.052 0.000 2.470 208 D HA 0.412 5.052 4.640 -0.000 0.000 0.226 208 D C 0.963 177.292 176.300 0.048 0.000 1.196 208 D CA 0.017 54.044 54.000 0.045 0.000 0.979 208 D CB -0.508 40.313 40.800 0.034 0.000 1.059 208 D HN 0.532 nan 8.370 nan 0.000 0.515 209 L N 4.260 125.510 121.223 0.046 0.000 2.375 209 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 209 L C -1.713 175.182 176.870 0.043 0.000 1.107 209 L CA -1.910 52.956 54.840 0.043 0.000 0.806 209 L CB 1.087 43.152 42.059 0.010 0.000 1.146 209 L HN 0.221 nan 8.230 nan 0.000 0.447 210 P HA 0.085 nan 4.420 nan 0.000 0.271 210 P C -0.796 176.530 177.300 0.043 0.000 1.216 210 P CA -0.161 62.992 63.100 0.088 0.000 0.776 210 P CB 1.090 32.891 31.700 0.169 0.000 0.881 211 V N 4.104 124.044 119.914 0.043 0.000 2.435 211 V HA 0.277 4.397 4.120 -0.000 0.000 0.290 211 V C 0.387 176.511 176.094 0.049 0.000 1.030 211 V CA -0.702 61.609 62.300 0.018 0.000 0.881 211 V CB 1.951 33.803 31.823 0.048 0.000 0.983 211 V HN 0.392 nan 8.190 nan 0.000 0.445 212 V N 7.061 126.965 119.914 -0.017 0.000 2.513 212 V HA 0.667 4.787 4.120 -0.000 0.000 0.299 212 V C -0.877 175.194 176.094 -0.039 0.000 1.035 212 V CA -0.609 61.678 62.300 -0.021 0.000 0.889 212 V CB 1.721 33.517 31.823 -0.044 0.000 0.988 212 V HN 0.729 nan 8.190 nan 0.000 0.440 213 L N 6.272 127.466 121.223 -0.049 0.000 2.317 213 L HA 0.880 5.220 4.340 -0.000 0.000 0.281 213 L C -0.093 176.698 176.870 -0.132 0.000 1.024 213 L CA 0.830 55.635 54.840 -0.058 0.000 0.810 213 L CB 1.823 43.833 42.059 -0.082 0.000 1.240 213 L HN 0.927 nan 8.230 nan 0.000 0.427 214 T N 2.468 116.957 114.554 -0.109 0.000 2.754 214 T HA 0.843 5.193 4.350 -0.000 0.000 0.296 214 T C -0.780 173.875 174.700 -0.074 0.000 1.205 214 T CA -0.035 61.956 62.100 -0.180 0.000 1.009 214 T CB 1.157 69.925 68.868 -0.166 0.000 1.368 214 T HN 1.426 nan 8.240 nan 0.000 0.509 215 G N -0.598 108.153 108.800 -0.081 0.000 2.617 215 G HA2 0.282 4.242 3.960 -0.000 0.000 0.686 215 G HA3 0.282 4.242 3.960 -0.000 0.000 0.686 215 G C 0.713 175.620 174.900 0.012 0.000 1.214 215 G CA 0.055 45.142 45.100 -0.021 0.000 0.796 215 G HN 1.327 nan 8.290 nan 0.000 0.654 216 G N -0.920 107.890 108.800 0.018 0.000 2.443 216 G HA2 0.042 4.002 3.960 -0.000 0.000 0.219 216 G HA3 0.042 4.002 3.960 -0.000 0.000 0.219 216 G C 1.213 176.150 174.900 0.061 0.000 1.131 216 G CA 1.509 46.619 45.100 0.017 0.000 0.775 216 G HN 0.754 nan 8.290 nan 0.000 0.547 217 Q N 0.331 120.204 119.800 0.121 0.000 2.220 217 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 217 Q C 2.286 178.424 176.000 0.230 0.000 0.865 217 Q CA 0.382 56.304 55.803 0.198 0.000 0.960 217 Q CB 0.589 29.540 28.738 0.355 0.000 1.097 217 Q HN 0.584 nan 8.270 nan 0.000 0.493 218 S N 0.019 115.831 115.700 0.187 0.000 2.446 218 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 218 S C 1.829 176.525 174.600 0.159 0.000 1.016 218 S CA 0.469 58.796 58.200 0.213 0.000 0.943 218 S CB 0.048 63.384 63.200 0.228 0.000 0.786 218 S HN 0.176 nan 8.310 nan 0.000 0.508 219 K N 1.510 121.996 120.400 0.144 0.000 2.147 219 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 219 K C 1.975 178.523 176.600 -0.087 0.000 1.049 219 K CA 1.559 57.854 56.287 0.012 0.000 0.936 219 K CB -0.577 31.957 32.500 0.056 0.000 0.722 219 K HN 0.701 nan 8.250 nan 0.000 0.446 220 I N -1.587 118.938 120.570 -0.074 0.000 2.614 220 I HA -0.109 4.061 4.170 -0.000 0.000 0.258 220 I C 1.314 177.333 176.117 -0.165 0.000 1.189 220 I CA 0.823 62.040 61.300 -0.139 0.000 1.462 220 I CB 0.013 37.900 38.000 -0.189 0.000 1.092 220 I HN -0.059 nan 8.210 nan 0.000 0.442 221 V N -2.750 117.086 119.914 -0.130 0.000 3.276 221 V HA 0.307 4.427 4.120 -0.000 0.000 0.319 221 V C 1.898 177.953 176.094 -0.066 0.000 1.427 221 V CA -0.232 62.008 62.300 -0.101 0.000 1.102 221 V CB -0.647 31.149 31.823 -0.046 0.000 1.020 221 V HN 0.347 nan 8.190 nan 0.000 0.456 222 K N 1.142 121.470 120.400 -0.119 0.000 2.089 222 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 222 K C 1.385 177.984 176.600 -0.002 0.000 1.048 222 K CA 2.321 58.503 56.287 -0.175 0.000 0.926 222 K CB -0.053 32.194 32.500 -0.422 0.000 0.714 222 K HN 0.548 nan 8.250 nan 0.000 0.448 223 D N -0.399 119.975 120.400 -0.043 0.000 2.340 223 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 223 D C 1.160 177.449 176.300 -0.019 0.000 1.039 223 D CA 0.625 54.612 54.000 -0.021 0.000 0.866 223 D CB 0.311 41.076 40.800 -0.058 0.000 0.913 223 D HN 0.377 nan 8.370 nan 0.000 0.523 224 M N -0.384 119.206 119.600 -0.017 0.000 2.421 224 M HA 0.220 4.700 4.480 -0.000 0.000 0.258 224 M C 0.468 176.769 176.300 0.001 0.000 1.122 224 M CA 0.299 55.577 55.300 -0.037 0.000 1.078 224 M CB 1.498 34.047 32.600 -0.085 0.000 1.380 224 M HN -0.210 nan 8.290 nan 0.000 0.499 225 I N 1.122 121.732 120.570 0.068 0.000 2.378 225 I HA 0.261 4.430 4.170 -0.000 0.000 0.291 225 I C 0.009 176.235 176.117 0.182 0.000 0.992 225 I CA -0.992 60.372 61.300 0.107 0.000 1.154 225 I CB 1.442 39.508 38.000 0.109 0.000 1.315 225 I HN -0.083 nan 8.210 nan 0.000 0.448 226 K N 6.922 127.376 120.400 0.089 0.000 2.436 226 K HA 0.111 4.431 4.320 -0.000 0.000 0.282 226 K C -0.410 176.248 176.600 0.096 0.000 1.044 226 K CA 0.306 56.610 56.287 0.030 0.000 1.028 226 K CB 0.056 32.563 32.500 0.011 0.000 0.919 226 K HN 0.655 nan 8.250 nan 0.000 0.474 227 H N 0.270 119.348 119.070 0.014 0.000 3.012 227 H HA 0.278 4.834 4.556 -0.000 0.000 0.367 227 H C -0.443 174.899 175.328 0.024 0.000 1.211 227 H CA -0.672 55.390 56.048 0.023 0.000 1.139 227 H CB 1.247 31.037 29.762 0.046 0.000 1.838 227 H HN 0.272 nan 8.280 nan 0.000 0.550 228 E N 1.456 121.712 120.200 0.093 0.000 2.276 228 E HA 0.313 4.663 4.350 -0.000 0.000 0.193 228 E C 0.006 176.665 176.600 0.098 0.000 0.983 228 E CA 0.551 56.978 56.400 0.045 0.000 0.861 228 E CB 0.601 30.330 29.700 0.048 0.000 0.817 228 E HN 0.501 nan 8.360 nan 0.000 0.485 229 I N 0.077 120.747 120.570 0.167 0.000 2.569 229 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 229 I C -1.284 174.964 176.117 0.218 0.000 1.088 229 I CA -1.045 60.311 61.300 0.093 0.000 1.047 229 I CB 2.060 39.907 38.000 -0.256 0.000 1.237 229 I HN -0.179 nan 8.210 nan 0.000 0.421 230 F N 5.906 125.894 119.950 0.064 0.000 2.402 230 F HA 0.531 5.058 4.527 -0.000 0.000 0.355 230 F C -0.748 175.042 175.800 -0.016 0.000 1.123 230 F CA -0.436 57.539 58.000 -0.042 0.000 1.021 230 F CB 0.892 39.878 39.000 -0.024 0.000 1.160 230 F HN 0.348 nan 8.300 nan 0.000 0.451 231 D N 5.267 125.323 120.400 -0.573 0.000 2.330 231 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 231 D C 0.419 176.418 176.300 -0.501 0.000 1.306 231 D CA -0.085 53.679 54.000 -0.393 0.000 0.956 231 D CB 0.862 41.607 40.800 -0.091 0.000 1.261 231 D HN 0.731 nan 8.370 nan 0.000 0.544 232 E N 0.897 120.726 120.200 -0.619 0.000 2.265 232 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 232 E C 0.291 176.731 176.600 -0.266 0.000 0.996 232 E CA 0.749 56.894 56.400 -0.425 0.000 0.832 232 E CB 0.433 29.947 29.700 -0.311 0.000 0.756 232 E HN 0.369 nan 8.360 nan 0.000 0.491 233 D N 0.083 120.329 120.400 -0.256 0.000 2.339 233 D HA -0.010 4.630 4.640 -0.000 0.000 0.217 233 D C 1.544 177.690 176.300 -0.257 0.000 1.050 233 D CA -0.026 53.793 54.000 -0.302 0.000 0.856 233 D CB 0.232 40.776 40.800 -0.426 0.000 0.922 233 D HN 0.078 nan 8.370 nan 0.000 0.518 234 L N 0.791 121.925 121.223 -0.148 0.000 2.013 234 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 234 L C 2.069 178.920 176.870 -0.032 0.000 1.073 234 L CA 1.765 56.585 54.840 -0.034 0.000 0.753 234 L CB -0.769 41.298 42.059 0.014 0.000 0.890 234 L HN -0.042 nan 8.230 nan 0.000 0.432 235 T N -0.265 114.249 114.554 -0.066 0.000 2.737 235 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 235 T C 1.954 176.622 174.700 -0.052 0.000 1.038 235 T CA 1.485 63.558 62.100 -0.045 0.000 1.144 235 T CB -0.227 68.605 68.868 -0.060 0.000 0.866 235 T HN 0.156 nan 8.240 nan 0.000 0.434 236 I N 1.475 121.976 120.570 -0.115 0.000 2.286 236 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 236 I C 2.268 178.333 176.117 -0.086 0.000 1.115 236 I CA 1.416 62.651 61.300 -0.107 0.000 1.392 236 I CB -0.886 37.011 38.000 -0.171 0.000 1.065 236 I HN 0.303 nan 8.210 nan 0.000 0.418 237 K N 0.487 120.761 120.400 -0.210 0.000 2.063 237 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 237 K C 2.159 178.887 176.600 0.214 0.000 1.048 237 K CA 1.514 57.781 56.287 -0.033 0.000 0.928 237 K CB -0.531 31.958 32.500 -0.019 0.000 0.713 237 K HN 0.430 nan 8.250 nan 0.000 0.442 238 G N 0.689 109.597 108.800 0.181 0.000 2.422 238 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 238 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 238 G C 1.548 176.557 174.900 0.181 0.000 1.146 238 G CA 0.656 45.889 45.100 0.223 0.000 0.769 238 G HN 0.093 nan 8.290 nan 0.000 0.547 239 V N 0.054 120.033 119.914 0.108 0.000 2.295 239 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 239 V C 2.276 178.423 176.094 0.090 0.000 1.049 239 V CA 1.932 64.276 62.300 0.074 0.000 1.024 239 V CB -0.796 31.056 31.823 0.048 0.000 0.648 239 V HN 0.527 nan 8.190 nan 0.000 0.447 240 Y N 0.474 120.815 120.300 0.068 0.000 2.097 240 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 240 Y C 2.783 178.654 175.900 -0.048 0.000 1.152 240 Y CA 2.255 60.384 58.100 0.048 0.000 1.136 240 Y CB -0.448 38.043 38.460 0.052 0.000 0.975 240 Y HN 0.322 nan 8.280 nan 0.000 0.498 241 H N -1.036 118.031 119.070 -0.004 0.000 2.321 241 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 241 H C 2.176 177.399 175.328 -0.175 0.000 1.087 241 H CA 1.912 57.893 56.048 -0.112 0.000 1.319 241 H CB -0.996 28.830 29.762 0.105 0.000 1.379 241 H HN 0.517 nan 8.280 nan 0.000 0.501 242 F N 0.946 120.851 119.950 -0.074 0.000 2.102 242 F HA -0.224 4.303 4.527 0.000 0.000 0.298 242 F C 2.482 178.098 175.800 -0.308 0.000 1.105 242 F CA 1.399 59.321 58.000 -0.130 0.000 1.239 242 F CB -0.470 38.479 39.000 -0.085 0.000 0.991 242 F HN 0.081 nan 8.300 nan 0.000 0.474 243 C N -0.747 118.300 119.300 -0.422 0.000 2.492 243 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 243 C C 2.081 176.361 174.990 -1.183 0.000 1.335 243 C CA 0.713 59.163 59.018 -0.947 0.000 1.734 243 C CB -1.320 25.558 27.740 -1.437 0.000 2.027 243 C HN 0.527 nan 8.230 nan 0.000 0.496 244 F N -0.321 119.289 119.950 -0.567 0.000 2.871 244 F HA 0.321 4.848 4.527 -0.000 0.000 0.344 244 F C 1.594 177.002 175.800 -0.654 0.000 1.078 244 F CA 0.010 57.607 58.000 -0.673 0.000 1.149 244 F CB -0.442 37.881 39.000 -1.129 0.000 1.087 244 F HN 0.156 nan 8.300 nan 0.000 0.557 245 G N 0.000 108.464 108.800 -0.560 0.000 5.446 245 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 245 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 245 G CA 0.000 44.929 45.100 -0.285 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925