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 1ob5_1_C DATA FIRST_RESID 6 DATA SEQUENCE IRTKPHVNVG TIGHVDHGKT TLTAALTYVA AAENPNVEVK DYGDIDKAPE DATA SEQUENCE ERARGITINT AHVEYETAKR HYSHVDCPGH ADYIKNMITG AAQMDGAILV DATA SEQUENCE VSAADGPMPQ TREHILLARQ VGVPYIVVFM NKVDMVDDPE LLDLVEMEVR DATA SEQUENCE DLLNQYEFPG DEVPVIRGSA LLALEEMHKN PKTKRGENEW VDKIWELLDA DATA SEQUENCE IDEYIPTPVR DVDKPFLMPV EDVFTITGRG TVATGRIERG KVKVGDEVEI DATA SEQUENCE VGLAPETRKT VVTGVEMHRK TLQEGIAGDN VGLLLRGVSR EEVERGQVLA DATA SEQUENCE KPGSITPHTK FEASVYILKK EEGGRHTGFF TGYRPQFYFR TTDVTGVVRL DATA SEQUENCE PQGVEMVMPG DNVTFTVELI KPVALEEGLR FAIREGGRTV GAGVVTKILE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.108 176.117 -0.015 0.000 1.063 6 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 6 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 7 R N 1.437 121.930 120.500 -0.012 0.000 2.531 7 R HA 0.062 4.404 4.340 0.003 0.000 0.273 7 R C 1.168 177.464 176.300 -0.007 0.000 0.974 7 R CA 2.303 58.399 56.100 -0.007 0.000 1.088 7 R CB 0.524 30.821 30.300 -0.004 0.000 0.880 7 R HN 0.775 nan 8.270 nan 0.000 0.426 8 T N 0.061 114.617 114.554 0.003 0.000 3.520 8 T HA 0.089 4.441 4.350 0.003 0.000 0.105 8 T C -0.755 173.955 174.700 0.017 0.000 0.453 8 T CA -0.149 61.951 62.100 -0.000 0.000 0.668 8 T CB -0.413 68.442 68.868 -0.022 0.000 0.609 8 T HN 0.479 nan 8.240 nan 0.000 0.208 9 K N 1.319 121.734 120.400 0.026 0.000 2.419 9 K HA 0.630 4.951 4.320 0.003 0.000 0.246 9 K C -2.673 173.991 176.600 0.107 0.000 1.037 9 K CA -1.962 54.355 56.287 0.050 0.000 0.982 9 K CB 0.357 32.875 32.500 0.030 0.000 1.283 9 K HN 0.242 nan 8.250 nan 0.000 0.500 10 P HA 0.078 nan 4.420 nan 0.000 0.280 10 P C -1.273 176.106 177.300 0.132 0.000 1.300 10 P CA -0.016 63.141 63.100 0.095 0.000 0.785 10 P CB 0.170 31.897 31.700 0.045 0.000 0.874 11 H N 4.021 123.117 119.070 0.044 0.000 3.008 11 H HA 0.283 4.840 4.556 0.003 0.000 0.268 11 H C -0.262 175.045 175.328 -0.035 0.000 1.323 11 H CA -0.296 55.710 56.048 -0.070 0.000 1.401 11 H CB -0.400 29.348 29.762 -0.023 0.000 1.556 11 H HN 0.020 nan 8.280 nan 0.000 0.502 12 V N 3.986 123.800 119.914 -0.167 0.000 3.036 12 V HA 0.214 4.336 4.120 0.003 0.000 0.308 12 V C 0.392 176.318 176.094 -0.280 0.000 1.070 12 V CA -0.930 61.323 62.300 -0.078 0.000 1.056 12 V CB 1.503 33.450 31.823 0.207 0.000 1.084 12 V HN 0.773 nan 8.190 nan 0.000 0.471 13 N N 1.416 119.993 118.700 -0.204 0.000 2.372 13 N HA 0.695 5.436 4.740 0.003 0.000 0.285 13 N C -0.638 174.768 175.510 -0.174 0.000 1.008 13 N CA -0.163 52.763 53.050 -0.206 0.000 0.880 13 N CB 2.395 40.804 38.487 -0.129 0.000 1.239 13 N HN 0.658 nan 8.380 nan 0.000 0.484 14 V N -1.379 118.421 119.914 -0.190 0.000 3.076 14 V HA 1.028 5.149 4.120 0.003 0.000 0.311 14 V C -0.038 175.904 176.094 -0.252 0.000 1.461 14 V CA -0.726 61.456 62.300 -0.197 0.000 1.029 14 V CB 1.545 33.221 31.823 -0.245 0.000 1.061 14 V HN 0.758 nan 8.190 nan 0.000 0.474 15 G N -0.333 108.276 108.800 -0.319 0.000 2.328 15 G HA2 0.616 4.578 3.960 0.003 0.000 0.295 15 G HA3 0.616 4.578 3.960 0.003 0.000 0.295 15 G C -0.813 173.876 174.900 -0.351 0.000 1.413 15 G CA 0.076 44.820 45.100 -0.594 0.000 0.817 15 G HN 1.807 nan 8.290 nan 0.000 0.546 16 T N -1.016 113.339 114.554 -0.332 0.000 2.771 16 T HA 0.692 5.043 4.350 0.003 0.000 0.281 16 T C 0.025 174.707 174.700 -0.031 0.000 0.982 16 T CA -0.495 61.569 62.100 -0.059 0.000 0.978 16 T CB 1.066 69.975 68.868 0.067 0.000 0.930 16 T HN 1.482 nan 8.240 nan 0.000 0.447 17 I N -0.477 120.111 120.570 0.028 0.000 2.548 17 I HA 0.884 5.056 4.170 0.003 0.000 0.287 17 I C -0.335 175.928 176.117 0.244 0.000 1.103 17 I CA -0.810 60.550 61.300 0.101 0.000 1.049 17 I CB 1.617 39.587 38.000 -0.051 0.000 1.232 17 I HN 0.984 nan 8.210 nan 0.000 0.429 18 G N 2.825 111.829 108.800 0.340 0.000 2.506 18 G HA2 0.343 4.304 3.960 0.003 0.000 0.292 18 G HA3 0.343 4.304 3.960 0.003 0.000 0.292 18 G C -1.504 173.398 174.900 0.003 0.000 1.425 18 G CA -0.895 44.317 45.100 0.186 0.000 0.788 18 G HN 0.938 nan 8.290 nan 0.000 0.490 19 H N -0.864 118.084 119.070 -0.205 0.000 2.990 19 H HA 0.206 4.764 4.556 0.003 0.000 0.383 19 H C 0.715 175.868 175.328 -0.291 0.000 1.439 19 H CA 1.065 56.881 56.048 -0.385 0.000 1.442 19 H CB 0.842 30.191 29.762 -0.688 0.000 1.424 19 H HN 0.603 nan 8.280 nan 0.000 0.597 20 V N 2.077 121.470 119.914 -0.869 0.000 2.530 20 V HA 0.145 4.266 4.120 0.003 0.000 0.282 20 V C 0.532 176.406 176.094 -0.367 0.000 1.048 20 V CA 0.863 62.876 62.300 -0.477 0.000 0.997 20 V CB 0.387 32.005 31.823 -0.341 0.000 0.987 20 V HN 1.142 nan 8.190 nan 0.000 0.477 21 D N 2.497 122.844 120.400 -0.089 0.000 2.911 21 D HA -0.219 4.423 4.640 0.003 0.000 0.199 21 D C 0.877 177.296 176.300 0.198 0.000 1.041 21 D CA 1.815 55.844 54.000 0.049 0.000 1.013 21 D CB -1.479 39.343 40.800 0.037 0.000 1.093 21 D HN 0.955 nan 8.370 nan 0.000 0.431 22 H N -1.684 117.415 119.070 0.049 0.000 2.512 22 H HA 0.315 4.873 4.556 0.003 0.000 0.279 22 H C 2.039 177.420 175.328 0.087 0.000 0.999 22 H CA 0.669 56.764 56.048 0.079 0.000 1.283 22 H CB 0.655 30.483 29.762 0.109 0.000 1.421 22 H HN 0.317 nan 8.280 nan 0.000 0.554 23 G N 0.138 109.064 108.800 0.211 0.000 2.977 23 G HA2 -0.195 3.767 3.960 0.003 0.000 0.211 23 G HA3 -0.195 3.767 3.960 0.003 0.000 0.211 23 G C 0.989 175.979 174.900 0.149 0.000 0.994 23 G CA 0.025 45.231 45.100 0.176 0.000 0.795 23 G HN 0.154 nan 8.290 nan 0.000 0.518 24 K N 0.431 120.914 120.400 0.139 0.000 2.066 24 K HA -0.236 4.086 4.320 0.003 0.000 0.221 24 K C 2.392 179.041 176.600 0.082 0.000 1.056 24 K CA 2.453 58.806 56.287 0.110 0.000 0.950 24 K CB -0.659 31.896 32.500 0.093 0.000 0.726 24 K HN 0.336 nan 8.250 nan 0.000 0.456 25 T N 0.375 114.957 114.554 0.047 0.000 2.788 25 T HA -0.123 4.229 4.350 0.003 0.000 0.268 25 T C 2.002 176.694 174.700 -0.014 0.000 1.044 25 T CA 1.780 63.858 62.100 -0.037 0.000 1.139 25 T CB -0.304 68.460 68.868 -0.173 0.000 0.867 25 T HN 0.321 nan 8.240 nan 0.000 0.454 26 T N 2.116 116.747 114.554 0.129 0.000 2.698 26 T HA 0.054 4.406 4.350 0.003 0.000 0.260 26 T C 1.503 176.215 174.700 0.021 0.000 1.044 26 T CA 0.536 62.747 62.100 0.186 0.000 1.149 26 T CB -0.488 68.511 68.868 0.219 0.000 0.864 26 T HN 0.175 nan 8.240 nan 0.000 0.419 27 L N 1.804 123.024 121.223 -0.006 0.000 2.955 27 L HA 0.024 4.366 4.340 0.003 0.000 0.260 27 L C 1.509 178.253 176.870 -0.210 0.000 1.146 27 L CA 0.983 55.742 54.840 -0.134 0.000 0.905 27 L CB -0.751 41.218 42.059 -0.151 0.000 1.136 27 L HN 0.159 nan 8.230 nan 0.000 0.438 28 T N -1.701 112.751 114.554 -0.171 0.000 3.087 28 T HA 0.188 4.539 4.350 0.003 0.000 0.237 28 T C 1.779 176.282 174.700 -0.329 0.000 0.990 28 T CA 0.636 62.592 62.100 -0.240 0.000 1.160 28 T CB 0.201 69.022 68.868 -0.077 0.000 0.923 28 T HN 0.439 nan 8.240 nan 0.000 0.442 29 A N 1.705 124.350 122.820 -0.292 0.000 1.908 29 A HA 0.196 4.518 4.320 0.003 0.000 0.218 29 A C 2.132 179.399 177.584 -0.528 0.000 1.181 29 A CA 1.667 53.417 52.037 -0.479 0.000 0.627 29 A CB -0.974 17.745 19.000 -0.468 0.000 0.818 29 A HN 0.506 nan 8.150 nan 0.000 0.445 30 A N -1.206 121.393 122.820 -0.368 0.000 2.081 30 A HA 0.386 4.707 4.320 0.003 0.000 0.213 30 A C 1.201 178.520 177.584 -0.442 0.000 1.374 30 A CA 0.822 52.670 52.037 -0.316 0.000 1.203 30 A CB -0.638 18.217 19.000 -0.242 0.000 0.786 30 A HN 0.526 nan 8.150 nan 0.000 0.535 31 L N -2.945 117.955 121.223 -0.538 0.000 2.627 31 L HA 0.015 4.356 4.340 0.003 0.000 0.253 31 L C 1.898 178.397 176.870 -0.617 0.000 1.042 31 L CA 0.885 55.237 54.840 -0.813 0.000 1.110 31 L CB -0.135 41.180 42.059 -1.241 0.000 2.151 31 L HN 0.374 nan 8.230 nan 0.000 0.539 32 T N -2.333 111.955 114.554 -0.443 0.000 3.284 32 T HA 0.065 4.417 4.350 0.003 0.000 0.252 32 T C 0.898 175.611 174.700 0.023 0.000 1.144 32 T CA 0.651 62.622 62.100 -0.215 0.000 1.021 32 T CB -0.085 68.649 68.868 -0.224 0.000 0.984 32 T HN 0.146 nan 8.240 nan 0.000 0.545 33 Y N -0.412 119.769 120.300 -0.197 0.000 3.116 33 Y HA 0.356 4.908 4.550 0.003 0.000 0.220 33 Y C 2.287 178.106 175.900 -0.135 0.000 0.965 33 Y CA -1.323 56.690 58.100 -0.145 0.000 1.476 33 Y CB -0.345 38.010 38.460 -0.175 0.000 1.493 33 Y HN 0.005 nan 8.280 nan 0.000 0.423 34 V N 0.903 120.800 119.914 -0.028 0.000 2.317 34 V HA -0.306 3.816 4.120 0.003 0.000 0.251 34 V C 2.087 178.138 176.094 -0.071 0.000 1.065 34 V CA 2.432 64.665 62.300 -0.111 0.000 1.049 34 V CB -1.199 30.399 31.823 -0.375 0.000 0.651 34 V HN 0.407 nan 8.190 nan 0.000 0.450 35 A N -1.593 121.112 122.820 -0.193 0.000 2.390 35 A HA 0.616 4.938 4.320 0.003 0.000 0.232 35 A C 1.953 179.590 177.584 0.089 0.000 1.233 35 A CA 0.784 52.812 52.037 -0.015 0.000 0.907 35 A CB 0.002 18.887 19.000 -0.192 0.000 0.967 35 A HN 0.478 nan 8.150 nan 0.000 0.512 36 A N -0.418 122.439 122.820 0.062 0.000 2.095 36 A HA 0.504 4.825 4.320 0.003 0.000 0.212 36 A C 1.901 179.536 177.584 0.084 0.000 1.162 36 A CA 0.877 52.970 52.037 0.093 0.000 0.753 36 A CB -0.451 18.639 19.000 0.148 0.000 0.840 36 A HN 0.956 nan 8.150 nan 0.000 0.468 37 A N 0.258 123.133 122.820 0.091 0.000 2.253 37 A HA 0.181 4.503 4.320 0.003 0.000 0.203 37 A C 0.791 178.422 177.584 0.077 0.000 1.272 37 A CA 0.994 53.072 52.037 0.068 0.000 0.847 37 A CB -0.491 18.565 19.000 0.093 0.000 0.772 37 A HN 0.613 nan 8.150 nan 0.000 0.494 38 E N -0.676 119.574 120.200 0.085 0.000 2.429 38 E HA 0.123 4.475 4.350 0.003 0.000 0.141 38 E C -0.884 175.750 176.600 0.057 0.000 1.003 38 E CA -1.170 55.273 56.400 0.071 0.000 0.817 38 E CB -0.549 29.211 29.700 0.099 0.000 2.152 38 E HN 0.383 nan 8.360 nan 0.000 0.442 39 N N 3.305 122.036 118.700 0.052 0.000 1.361 39 N HA -0.136 4.606 4.740 0.003 0.000 0.405 39 N C -1.742 173.784 175.510 0.027 0.000 1.165 39 N CA 0.376 53.446 53.050 0.033 0.000 0.746 39 N CB 0.121 38.629 38.487 0.036 0.000 0.945 39 N HN 0.289 nan 8.380 nan 0.000 0.560 40 P HA -0.128 nan 4.420 nan 0.000 0.234 40 P C 0.408 177.712 177.300 0.007 0.000 1.167 40 P CA 0.954 64.061 63.100 0.012 0.000 0.763 40 P CB 0.271 31.974 31.700 0.005 0.000 0.835 41 N N 0.695 119.393 118.700 -0.003 0.000 2.092 41 N HA -0.038 4.704 4.740 0.003 0.000 0.189 41 N C 0.682 176.191 175.510 -0.002 0.000 1.040 41 N CA 0.779 53.815 53.050 -0.023 0.000 0.845 41 N CB -1.022 37.429 38.487 -0.061 0.000 1.017 41 N HN 0.051 nan 8.380 nan 0.000 0.426 42 V N 2.454 122.383 119.914 0.025 0.000 2.442 42 V HA -0.005 4.116 4.120 0.003 0.000 0.272 42 V C 0.900 177.036 176.094 0.070 0.000 0.989 42 V CA 0.333 62.669 62.300 0.060 0.000 1.123 42 V CB -0.645 31.227 31.823 0.082 0.000 1.008 42 V HN 0.200 nan 8.190 nan 0.000 0.469 43 E N 3.400 123.640 120.200 0.067 0.000 3.262 43 E HA 0.403 4.755 4.350 0.003 0.000 0.257 43 E C -0.528 176.165 176.600 0.155 0.000 1.195 43 E CA -0.843 55.609 56.400 0.086 0.000 1.160 43 E CB 1.700 31.431 29.700 0.052 0.000 1.416 43 E HN 0.446 nan 8.360 nan 0.000 0.630 44 V N 3.186 123.193 119.914 0.155 0.000 2.229 44 V HA 0.124 4.246 4.120 0.003 0.000 0.245 44 V C -0.240 175.921 176.094 0.112 0.000 1.243 44 V CA 0.146 62.584 62.300 0.230 0.000 1.176 44 V CB -0.358 31.572 31.823 0.177 0.000 1.323 44 V HN 0.306 nan 8.190 nan 0.000 0.499 45 K N 2.981 123.372 120.400 -0.015 0.000 2.432 45 K HA 0.375 4.696 4.320 0.003 0.000 0.226 45 K C -0.107 176.353 176.600 -0.234 0.000 1.057 45 K CA -0.226 56.001 56.287 -0.099 0.000 1.034 45 K CB 0.723 33.164 32.500 -0.100 0.000 1.561 45 K HN 0.557 nan 8.250 nan 0.000 0.492 46 D N 0.069 120.424 120.400 -0.075 0.000 2.433 46 D HA 0.006 4.647 4.640 0.003 0.000 0.255 46 D C 1.051 177.370 176.300 0.031 0.000 1.226 46 D CA -0.216 53.784 54.000 -0.000 0.000 1.015 46 D CB 0.864 41.782 40.800 0.196 0.000 1.091 46 D HN 0.263 nan 8.370 nan 0.000 0.527 47 Y N 0.870 121.169 120.300 -0.002 0.000 2.194 47 Y HA -0.141 4.411 4.550 0.003 0.000 0.239 47 Y C 2.188 178.092 175.900 0.006 0.000 1.040 47 Y CA 2.351 60.450 58.100 -0.001 0.000 1.036 47 Y CB -0.901 37.574 38.460 0.026 0.000 0.992 47 Y HN 0.513 nan 8.280 nan 0.000 0.486 48 G N -0.173 108.820 108.800 0.323 0.000 2.659 48 G HA2 -0.326 3.636 3.960 0.003 0.000 0.219 48 G HA3 -0.326 3.636 3.960 0.003 0.000 0.219 48 G C 1.183 176.110 174.900 0.046 0.000 1.105 48 G CA 1.238 46.440 45.100 0.170 0.000 0.727 48 G HN 0.500 nan 8.290 nan 0.000 0.583 49 D N 0.447 120.867 120.400 0.034 0.000 2.077 49 D HA -0.077 4.564 4.640 0.003 0.000 0.196 49 D C 2.504 178.794 176.300 -0.016 0.000 0.986 49 D CA 0.537 54.548 54.000 0.018 0.000 0.829 49 D CB -0.155 40.658 40.800 0.021 0.000 0.983 49 D HN 0.263 nan 8.370 nan 0.000 0.453 50 I N 1.252 121.783 120.570 -0.065 0.000 2.058 50 I HA -0.257 3.915 4.170 0.003 0.000 0.235 50 I C 0.925 176.993 176.117 -0.081 0.000 1.053 50 I CA 1.358 62.614 61.300 -0.074 0.000 1.313 50 I CB -0.654 37.262 38.000 -0.139 0.000 1.039 50 I HN -0.072 nan 8.210 nan 0.000 0.396 51 D N 1.334 121.646 120.400 -0.148 0.000 2.621 51 D HA -0.134 4.508 4.640 0.003 0.000 0.261 51 D C 1.801 178.071 176.300 -0.050 0.000 1.324 51 D CA 0.178 54.107 54.000 -0.118 0.000 0.965 51 D CB -0.575 40.125 40.800 -0.167 0.000 1.061 51 D HN 0.368 nan 8.370 nan 0.000 0.471 52 K N 1.099 121.482 120.400 -0.028 0.000 2.107 52 K HA -0.230 4.092 4.320 0.003 0.000 0.211 52 K C 0.831 177.428 176.600 -0.004 0.000 1.049 52 K CA 1.084 57.370 56.287 -0.003 0.000 0.927 52 K CB -0.141 32.366 32.500 0.012 0.000 0.714 52 K HN 0.205 nan 8.250 nan 0.000 0.452 53 A N 2.133 124.943 122.820 -0.016 0.000 2.598 53 A HA 0.007 4.329 4.320 0.003 0.000 0.239 53 A C -1.694 175.881 177.584 -0.016 0.000 1.032 53 A CA -0.671 51.354 52.037 -0.021 0.000 0.760 53 A CB -0.004 18.968 19.000 -0.046 0.000 0.946 53 A HN 0.324 nan 8.150 nan 0.000 0.512 54 P HA -0.198 nan 4.420 nan 0.000 0.214 54 P C 1.519 178.813 177.300 -0.010 0.000 1.163 54 P CA 1.536 64.633 63.100 -0.004 0.000 0.883 54 P CB 0.142 31.841 31.700 -0.001 0.000 0.788 55 E N 0.191 120.379 120.200 -0.020 0.000 2.031 55 E HA -0.241 4.110 4.350 0.003 0.000 0.193 55 E C 1.865 178.441 176.600 -0.039 0.000 0.994 55 E CA 1.229 57.612 56.400 -0.028 0.000 0.800 55 E CB -0.344 29.334 29.700 -0.036 0.000 0.752 55 E HN 0.223 nan 8.360 nan 0.000 0.447 56 E N 0.249 120.413 120.200 -0.059 0.000 2.055 56 E HA -0.245 4.107 4.350 0.003 0.000 0.209 56 E C 2.324 178.906 176.600 -0.030 0.000 1.036 56 E CA 1.606 57.964 56.400 -0.070 0.000 0.849 56 E CB -0.173 29.476 29.700 -0.085 0.000 0.767 56 E HN 0.227 nan 8.360 nan 0.000 0.461 57 R N -0.080 120.416 120.500 -0.008 0.000 2.193 57 R HA -0.074 4.267 4.340 0.003 0.000 0.229 57 R C 2.169 178.484 176.300 0.024 0.000 1.110 57 R CA 0.704 56.822 56.100 0.031 0.000 0.988 57 R CB -0.118 30.206 30.300 0.041 0.000 0.871 57 R HN 0.142 nan 8.270 nan 0.000 0.458 58 A N 1.002 123.825 122.820 0.005 0.000 1.854 58 A HA -0.103 4.219 4.320 0.003 0.000 0.214 58 A C 2.048 179.631 177.584 -0.001 0.000 1.192 58 A CA 0.899 52.938 52.037 0.003 0.000 0.611 58 A CB -0.211 18.788 19.000 -0.003 0.000 0.832 58 A HN 0.154 nan 8.150 nan 0.000 0.442 59 R N -1.765 118.727 120.500 -0.012 0.000 2.115 59 R HA 0.107 4.449 4.340 0.003 0.000 0.226 59 R C 1.277 177.569 176.300 -0.014 0.000 1.100 59 R CA 0.805 56.893 56.100 -0.021 0.000 0.980 59 R CB -0.126 30.149 30.300 -0.042 0.000 0.875 59 R HN 0.771 nan 8.270 nan 0.000 0.445 60 G N 0.761 109.563 108.800 0.003 0.000 2.134 60 G HA2 -0.199 3.762 3.960 0.003 0.000 0.209 60 G HA3 -0.199 3.762 3.960 0.003 0.000 0.209 60 G C -0.152 174.767 174.900 0.031 0.000 0.993 60 G CA 0.197 45.319 45.100 0.035 0.000 0.669 60 G HN 0.313 nan 8.290 nan 0.000 0.519 61 I N -3.192 117.371 120.570 -0.012 0.000 2.894 61 I HA 0.799 4.971 4.170 0.003 0.000 0.302 61 I C -0.054 176.022 176.117 -0.068 0.000 1.188 61 I CA -1.605 59.678 61.300 -0.029 0.000 1.014 61 I CB 1.401 39.368 38.000 -0.054 0.000 1.242 61 I HN -0.069 nan 8.210 nan 0.000 0.430 62 T N 4.897 119.413 114.554 -0.063 0.000 2.761 62 T HA 0.424 4.775 4.350 0.003 0.000 0.296 62 T C 1.146 175.766 174.700 -0.134 0.000 0.934 62 T CA 0.098 62.139 62.100 -0.098 0.000 1.091 62 T CB 0.435 69.261 68.868 -0.070 0.000 0.896 62 T HN 0.747 nan 8.240 nan 0.000 0.515 63 I N 1.862 122.276 120.570 -0.260 0.000 3.443 63 I HA 0.367 4.539 4.170 0.003 0.000 0.277 63 I C 0.495 176.401 176.117 -0.352 0.000 1.169 63 I CA -0.041 60.927 61.300 -0.552 0.000 1.419 63 I CB 0.378 37.836 38.000 -0.904 0.000 1.331 63 I HN 0.294 nan 8.210 nan 0.000 0.458 64 N N 3.187 121.739 118.700 -0.247 0.000 2.514 64 N HA 0.162 4.903 4.740 0.003 0.000 0.277 64 N C -0.580 174.857 175.510 -0.122 0.000 1.126 64 N CA 0.185 53.139 53.050 -0.160 0.000 0.978 64 N CB 1.254 39.664 38.487 -0.128 0.000 1.106 64 N HN 0.324 nan 8.380 nan 0.000 0.461 65 T N 0.195 114.679 114.554 -0.117 0.000 2.940 65 T HA 0.466 4.818 4.350 0.003 0.000 0.309 65 T C 0.108 174.701 174.700 -0.178 0.000 1.056 65 T CA -0.718 61.295 62.100 -0.145 0.000 1.137 65 T CB 0.855 69.618 68.868 -0.175 0.000 0.976 65 T HN 0.497 nan 8.240 nan 0.000 0.547 66 A N 2.755 125.472 122.820 -0.170 0.000 2.455 66 A HA 0.673 4.994 4.320 0.003 0.000 0.300 66 A C -0.590 176.987 177.584 -0.010 0.000 1.040 66 A CA -1.170 50.813 52.037 -0.089 0.000 0.697 66 A CB 1.047 20.035 19.000 -0.020 0.000 1.265 66 A HN 1.107 nan 8.150 nan 0.000 0.407 67 H N -0.265 118.845 119.070 0.067 0.000 2.689 67 H HA 0.692 5.250 4.556 0.003 0.000 0.346 67 H C -1.060 174.351 175.328 0.138 0.000 1.037 67 H CA -1.227 54.883 56.048 0.104 0.000 1.234 67 H CB 1.685 31.506 29.762 0.099 0.000 1.572 67 H HN 0.703 nan 8.280 nan 0.000 0.524 68 V N 0.801 120.890 119.914 0.293 0.000 2.419 68 V HA 0.238 4.360 4.120 0.003 0.000 0.287 68 V C 0.411 176.626 176.094 0.202 0.000 1.017 68 V CA -0.983 61.429 62.300 0.186 0.000 0.844 68 V CB 1.062 32.953 31.823 0.114 0.000 1.011 68 V HN 1.036 nan 8.190 nan 0.000 0.429 69 E N 5.329 125.590 120.200 0.101 0.000 2.683 69 E HA 0.423 4.774 4.350 0.003 0.000 0.266 69 E C -0.313 176.400 176.600 0.189 0.000 1.434 69 E CA 0.239 56.668 56.400 0.048 0.000 1.137 69 E CB 0.491 30.036 29.700 -0.258 0.000 0.992 69 E HN 1.622 nan 8.360 nan 0.000 0.607 70 Y N -3.068 117.306 120.300 0.123 0.000 2.948 70 Y HA 0.166 4.718 4.550 0.003 0.000 0.414 70 Y C -2.345 173.675 175.900 0.200 0.000 1.089 70 Y CA -0.776 57.377 58.100 0.089 0.000 1.528 70 Y CB 0.027 38.489 38.460 0.002 0.000 1.602 70 Y HN 0.811 nan 8.280 nan 0.000 0.560 71 E N 1.318 121.697 120.200 0.300 0.000 2.292 71 E HA 0.553 4.904 4.350 0.003 0.000 0.272 71 E C -0.435 176.269 176.600 0.173 0.000 0.881 71 E CA -0.488 55.973 56.400 0.101 0.000 0.754 71 E CB 2.798 32.503 29.700 0.009 0.000 1.201 71 E HN 0.917 nan 8.360 nan 0.000 0.425 72 T N 1.374 115.973 114.554 0.074 0.000 4.316 72 T HA 0.144 4.496 4.350 0.003 0.000 0.203 72 T C 1.284 176.108 174.700 0.208 0.000 0.852 72 T CA 1.115 63.357 62.100 0.237 0.000 2.337 72 T CB -0.438 68.568 68.868 0.229 0.000 1.461 72 T HN 0.614 nan 8.240 nan 0.000 0.301 73 A N 0.200 123.107 122.820 0.144 0.000 2.007 73 A HA 0.423 4.744 4.320 0.003 0.000 0.200 73 A C 2.194 179.793 177.584 0.025 0.000 2.019 73 A CA 0.723 52.812 52.037 0.085 0.000 1.002 73 A CB -0.785 18.261 19.000 0.076 0.000 1.213 73 A HN 0.604 nan 8.150 nan 0.000 0.635 74 K N 0.045 120.459 120.400 0.023 0.000 1.978 74 K HA -0.106 4.216 4.320 0.003 0.000 0.214 74 K C 0.373 176.946 176.600 -0.045 0.000 1.049 74 K CA 1.162 57.449 56.287 0.000 0.000 0.939 74 K CB -0.137 32.376 32.500 0.021 0.000 0.721 74 K HN 0.390 nan 8.250 nan 0.000 0.441 75 R N 0.157 120.577 120.500 -0.133 0.000 2.604 75 R HA 0.192 4.534 4.340 0.003 0.000 0.287 75 R C -0.401 175.600 176.300 -0.498 0.000 0.970 75 R CA -0.577 55.367 56.100 -0.260 0.000 0.946 75 R CB 1.467 31.618 30.300 -0.249 0.000 1.127 75 R HN 0.368 nan 8.270 nan 0.000 0.473 76 H N 1.673 120.500 119.070 -0.405 0.000 2.481 76 H HA 0.261 4.819 4.556 0.003 0.000 0.339 76 H C -1.046 174.053 175.328 -0.381 0.000 1.131 76 H CA -0.503 55.352 56.048 -0.322 0.000 1.301 76 H CB 0.795 30.538 29.762 -0.031 0.000 1.476 76 H HN 0.375 nan 8.280 nan 0.000 0.529 77 Y N 0.951 121.079 120.300 -0.287 0.000 2.570 77 Y HA 0.225 4.777 4.550 0.003 0.000 0.345 77 Y C -0.068 175.467 175.900 -0.608 0.000 1.014 77 Y CA -1.292 56.462 58.100 -0.577 0.000 1.063 77 Y CB 2.326 40.361 38.460 -0.707 0.000 1.272 77 Y HN 0.496 nan 8.280 nan 0.000 0.477 78 S N 0.906 116.419 115.700 -0.312 0.000 2.130 78 S HA 0.177 4.649 4.470 0.003 0.000 0.165 78 S C -1.332 173.240 174.600 -0.046 0.000 1.677 78 S CA -0.434 57.681 58.200 -0.141 0.000 1.227 78 S CB -0.798 62.231 63.200 -0.285 0.000 1.115 78 S HN 0.718 nan 8.310 nan 0.000 0.452 79 H N 2.541 121.554 119.070 -0.095 0.000 2.604 79 H HA 0.610 5.168 4.556 0.003 0.000 0.306 79 H C -0.574 174.796 175.328 0.071 0.000 1.075 79 H CA -0.442 55.591 56.048 -0.026 0.000 1.357 79 H CB 0.650 30.448 29.762 0.061 0.000 1.426 79 H HN 0.262 nan 8.280 nan 0.000 0.470 80 V N 4.567 124.319 119.914 -0.269 0.000 2.547 80 V HA 0.138 4.259 4.120 0.003 0.000 0.299 80 V C -0.096 175.835 176.094 -0.272 0.000 1.040 80 V CA -0.903 61.317 62.300 -0.133 0.000 0.913 80 V CB 1.628 33.402 31.823 -0.080 0.000 0.992 80 V HN 0.841 nan 8.190 nan 0.000 0.449 81 D N 2.362 122.715 120.400 -0.079 0.000 2.373 81 D HA 0.436 5.078 4.640 0.003 0.000 0.227 81 D C -0.442 175.821 176.300 -0.062 0.000 1.091 81 D CA -0.056 53.918 54.000 -0.043 0.000 0.840 81 D CB 0.800 41.620 40.800 0.034 0.000 1.060 81 D HN 0.668 nan 8.370 nan 0.000 0.502 82 C N 5.880 125.149 119.300 -0.050 0.000 2.405 82 C HA 0.592 5.053 4.460 0.003 0.000 0.365 82 C C -1.878 173.141 174.990 0.049 0.000 1.233 82 C CA -1.356 57.649 59.018 -0.022 0.000 2.230 82 C CB 0.924 28.635 27.740 -0.049 0.000 2.443 82 C HN 0.570 nan 8.230 nan 0.000 0.556 83 P HA 0.280 nan 4.420 nan 0.000 0.279 83 P C 0.152 177.564 177.300 0.186 0.000 1.252 83 P CA 0.148 63.309 63.100 0.102 0.000 0.811 83 P CB 1.035 32.791 31.700 0.093 0.000 1.035 84 G N -0.359 108.509 108.800 0.114 0.000 2.743 84 G HA2 -0.029 3.933 3.960 0.003 0.000 0.206 84 G HA3 -0.029 3.933 3.960 0.003 0.000 0.206 84 G C 0.372 175.260 174.900 -0.020 0.000 1.115 84 G CA 0.348 45.443 45.100 -0.009 0.000 0.782 84 G HN 0.554 nan 8.290 nan 0.000 0.524 85 H N 1.054 120.120 119.070 -0.006 0.000 3.001 85 H HA 0.355 4.913 4.556 0.003 0.000 0.334 85 H C 1.702 177.005 175.328 -0.042 0.000 1.034 85 H CA 0.277 56.316 56.048 -0.015 0.000 1.420 85 H CB 1.412 31.246 29.762 0.121 0.000 1.405 85 H HN 0.095 nan 8.280 nan 0.000 0.593 86 A N 4.006 126.583 122.820 -0.405 0.000 1.892 86 A HA -0.245 4.077 4.320 0.003 0.000 0.218 86 A C 2.094 179.505 177.584 -0.289 0.000 1.188 86 A CA 1.901 53.756 52.037 -0.303 0.000 0.631 86 A CB -0.401 18.393 19.000 -0.344 0.000 0.822 86 A HN 0.874 nan 8.150 nan 0.000 0.447 87 D N -1.620 118.497 120.400 -0.472 0.000 2.280 87 D HA -0.164 4.478 4.640 0.003 0.000 0.206 87 D C 0.443 176.356 176.300 -0.645 0.000 0.988 87 D CA 1.306 54.957 54.000 -0.582 0.000 0.886 87 D CB -0.260 40.019 40.800 -0.869 0.000 0.914 87 D HN 0.760 nan 8.370 nan 0.000 0.473 88 Y N -0.663 119.687 120.300 0.084 0.000 2.706 88 Y HA 0.251 4.803 4.550 0.003 0.000 0.255 88 Y C 1.823 177.763 175.900 0.068 0.000 1.163 88 Y CA -0.632 57.511 58.100 0.071 0.000 1.174 88 Y CB 0.499 39.003 38.460 0.074 0.000 1.200 88 Y HN -0.163 nan 8.280 nan 0.000 0.544 89 I N 0.136 120.792 120.570 0.145 0.000 2.151 89 I HA -0.347 3.824 4.170 0.003 0.000 0.243 89 I C 2.282 178.460 176.117 0.102 0.000 1.080 89 I CA 1.512 62.895 61.300 0.139 0.000 1.339 89 I CB -0.319 37.738 38.000 0.096 0.000 1.039 89 I HN 0.289 nan 8.210 nan 0.000 0.409 90 K N 1.213 121.676 120.400 0.105 0.000 2.030 90 K HA -0.257 4.065 4.320 0.003 0.000 0.222 90 K C 1.690 178.343 176.600 0.090 0.000 1.056 90 K CA 2.118 58.472 56.287 0.112 0.000 0.957 90 K CB -1.120 31.455 32.500 0.125 0.000 0.727 90 K HN 0.546 nan 8.250 nan 0.000 0.452 91 N N 0.243 119.000 118.700 0.096 0.000 2.007 91 N HA -0.209 4.532 4.740 0.003 0.000 0.197 91 N C 1.875 177.394 175.510 0.014 0.000 1.050 91 N CA 1.501 54.580 53.050 0.048 0.000 0.856 91 N CB -0.225 38.289 38.487 0.045 0.000 1.050 91 N HN 0.147 nan 8.380 nan 0.000 0.423 92 M N 1.659 121.277 119.600 0.031 0.000 2.308 92 M HA -0.269 4.213 4.480 0.003 0.000 0.257 92 M C 2.015 178.260 176.300 -0.092 0.000 1.070 92 M CA 1.813 57.091 55.300 -0.037 0.000 1.080 92 M CB -0.849 31.753 32.600 0.005 0.000 1.274 92 M HN 0.223 nan 8.290 nan 0.000 0.434 93 I N -0.195 120.333 120.570 -0.069 0.000 2.074 93 I HA -0.439 3.732 4.170 0.003 0.000 0.238 93 I C 2.254 178.336 176.117 -0.058 0.000 1.037 93 I CA 2.389 63.636 61.300 -0.087 0.000 1.301 93 I CB -1.253 36.695 38.000 -0.087 0.000 1.016 93 I HN 0.410 nan 8.210 nan 0.000 0.400 94 T N 0.744 115.292 114.554 -0.010 0.000 2.527 94 T HA -0.307 4.045 4.350 0.003 0.000 0.258 94 T C 1.794 176.482 174.700 -0.019 0.000 1.175 94 T CA 2.053 64.160 62.100 0.011 0.000 1.168 94 T CB -1.420 67.460 68.868 0.020 0.000 0.860 94 T HN 0.666 nan 8.240 nan 0.000 0.429 95 G N 1.723 110.494 108.800 -0.048 0.000 2.764 95 G HA2 -0.218 3.744 3.960 0.003 0.000 0.219 95 G HA3 -0.218 3.744 3.960 0.003 0.000 0.219 95 G C 1.734 176.598 174.900 -0.060 0.000 1.259 95 G CA 1.647 46.707 45.100 -0.067 0.000 0.793 95 G HN 0.808 nan 8.290 nan 0.000 0.633 96 A N 0.419 123.187 122.820 -0.086 0.000 2.310 96 A HA 0.200 4.521 4.320 0.003 0.000 0.216 96 A C 2.468 180.027 177.584 -0.042 0.000 1.197 96 A CA 2.345 54.334 52.037 -0.080 0.000 0.690 96 A CB -0.502 18.432 19.000 -0.110 0.000 0.779 96 A HN 1.060 nan 8.150 nan 0.000 0.496 97 A N -1.289 121.517 122.820 -0.024 0.000 1.901 97 A HA 0.085 4.407 4.320 0.003 0.000 0.210 97 A C 1.639 179.230 177.584 0.012 0.000 1.208 97 A CA 0.615 52.654 52.037 0.004 0.000 0.644 97 A CB -0.068 18.947 19.000 0.024 0.000 0.863 97 A HN 0.508 nan 8.150 nan 0.000 0.454 98 Q N 0.172 119.980 119.800 0.013 0.000 2.412 98 Q HA 0.358 4.699 4.340 0.003 0.000 0.298 98 Q C -0.190 175.817 176.000 0.013 0.000 0.938 98 Q CA -0.146 55.672 55.803 0.024 0.000 0.968 98 Q CB -0.332 28.431 28.738 0.043 0.000 1.187 98 Q HN 0.847 nan 8.270 nan 0.000 0.421 99 M N -1.739 117.857 119.600 -0.008 0.000 3.079 99 M HA 0.529 5.011 4.480 0.003 0.000 0.277 99 M C -2.001 174.285 176.300 -0.023 0.000 1.317 99 M CA -0.982 54.299 55.300 -0.032 0.000 0.793 99 M CB 2.386 34.950 32.600 -0.061 0.000 1.690 99 M HN -0.076 nan 8.290 nan 0.000 0.451 100 D N -0.257 120.122 120.400 -0.034 0.000 2.369 100 D HA 0.487 5.129 4.640 0.003 0.000 0.212 100 D C -0.540 175.765 176.300 0.007 0.000 1.326 100 D CA 0.105 54.106 54.000 0.002 0.000 0.933 100 D CB 1.106 41.919 40.800 0.022 0.000 1.516 100 D HN 1.396 nan 8.370 nan 0.000 0.557 101 G N 0.349 109.167 108.800 0.029 0.000 2.895 101 G HA2 0.493 4.455 3.960 0.003 0.000 0.686 101 G HA3 0.493 4.455 3.960 0.003 0.000 0.686 101 G C -0.932 173.944 174.900 -0.040 0.000 1.108 101 G CA -0.265 44.863 45.100 0.047 0.000 0.761 101 G HN 1.271 nan 8.290 nan 0.000 0.611 102 A N 1.301 124.089 122.820 -0.054 0.000 2.609 102 A HA 0.871 5.192 4.320 0.003 0.000 0.291 102 A C -0.404 177.132 177.584 -0.080 0.000 1.096 102 A CA -0.573 51.412 52.037 -0.087 0.000 0.684 102 A CB 1.146 20.088 19.000 -0.098 0.000 1.282 102 A HN 1.599 nan 8.150 nan 0.000 0.412 103 I N 1.235 121.773 120.570 -0.053 0.000 2.297 103 I HA 0.251 4.422 4.170 0.003 0.000 0.291 103 I C -0.233 175.893 176.117 0.015 0.000 1.033 103 I CA -0.459 60.834 61.300 -0.012 0.000 1.253 103 I CB 1.195 39.214 38.000 0.033 0.000 1.396 103 I HN 0.497 nan 8.210 nan 0.000 0.476 104 L N 9.230 130.459 121.223 0.009 0.000 2.462 104 L HA 0.212 4.553 4.340 0.003 0.000 0.283 104 L C 0.026 176.959 176.870 0.107 0.000 1.166 104 L CA 0.122 54.985 54.840 0.038 0.000 0.964 104 L CB 0.065 42.122 42.059 -0.004 0.000 1.294 104 L HN 0.334 nan 8.230 nan 0.000 0.449 105 V N 5.662 125.661 119.914 0.141 0.000 2.540 105 V HA 0.194 4.316 4.120 0.003 0.000 0.297 105 V C 0.230 176.441 176.094 0.195 0.000 1.024 105 V CA -0.058 62.362 62.300 0.200 0.000 1.105 105 V CB 0.790 32.730 31.823 0.195 0.000 0.938 105 V HN 0.480 nan 8.190 nan 0.000 0.482 106 V N 3.664 123.676 119.914 0.163 0.000 2.711 106 V HA 0.312 4.433 4.120 0.003 0.000 0.304 106 V C 0.015 176.081 176.094 -0.046 0.000 1.097 106 V CA -0.547 61.830 62.300 0.128 0.000 0.906 106 V CB 2.030 33.889 31.823 0.060 0.000 1.015 106 V HN 0.865 nan 8.190 nan 0.000 0.427 107 S N 3.094 118.606 115.700 -0.313 0.000 2.537 107 S HA 0.382 4.854 4.470 0.003 0.000 0.286 107 S C 1.173 175.588 174.600 -0.308 0.000 1.299 107 S CA 0.296 58.171 58.200 -0.542 0.000 1.067 107 S CB 1.131 63.572 63.200 -1.265 0.000 0.864 107 S HN 1.247 nan 8.310 nan 0.000 0.494 108 A N 3.843 126.529 122.820 -0.223 0.000 2.307 108 A HA 0.551 4.872 4.320 0.003 0.000 0.218 108 A C 1.590 179.097 177.584 -0.129 0.000 1.228 108 A CA 0.507 52.449 52.037 -0.159 0.000 0.857 108 A CB -0.340 18.567 19.000 -0.155 0.000 0.897 108 A HN 1.121 nan 8.150 nan 0.000 0.495 109 A N -1.066 121.662 122.820 -0.154 0.000 2.419 109 A HA 0.370 4.691 4.320 0.003 0.000 0.233 109 A C 0.516 178.046 177.584 -0.090 0.000 1.217 109 A CA 0.543 52.518 52.037 -0.104 0.000 0.944 109 A CB 0.374 19.319 19.000 -0.091 0.000 1.025 109 A HN 0.224 nan 8.150 nan 0.000 0.524 110 D N -0.800 119.517 120.400 -0.137 0.000 2.540 110 D HA 0.396 5.038 4.640 0.003 0.000 0.229 110 D C 1.108 177.393 176.300 -0.025 0.000 1.250 110 D CA 0.896 54.862 54.000 -0.056 0.000 0.817 110 D CB 0.701 41.510 40.800 0.015 0.000 1.060 110 D HN 0.503 nan 8.370 nan 0.000 0.508 111 G N 1.569 110.336 108.800 -0.056 0.000 2.622 111 G HA2 -0.264 3.698 3.960 0.003 0.000 0.272 111 G HA3 -0.264 3.698 3.960 0.003 0.000 0.272 111 G C -2.360 172.548 174.900 0.014 0.000 1.308 111 G CA -0.867 44.219 45.100 -0.024 0.000 0.919 111 G HN 0.139 nan 8.290 nan 0.000 0.565 112 P HA 0.579 nan 4.420 nan 0.000 0.276 112 P C 0.166 177.428 177.300 -0.064 0.000 1.252 112 P CA -0.133 62.966 63.100 -0.002 0.000 0.802 112 P CB 0.694 32.390 31.700 -0.006 0.000 1.035 113 M N -0.053 119.437 119.600 -0.185 0.000 2.755 113 M HA 0.278 4.760 4.480 0.003 0.000 0.273 113 M C -2.059 174.016 176.300 -0.376 0.000 1.278 113 M CA -2.332 52.725 55.300 -0.406 0.000 0.819 113 M CB 0.624 32.620 32.600 -1.007 0.000 1.694 113 M HN 0.013 nan 8.290 nan 0.000 0.460 114 P HA -0.229 nan 4.420 nan 0.000 0.218 114 P C 1.113 178.332 177.300 -0.135 0.000 1.165 114 P CA 2.019 65.021 63.100 -0.162 0.000 0.922 114 P CB 0.182 31.832 31.700 -0.084 0.000 0.794 115 Q N -1.487 118.252 119.800 -0.102 0.000 2.119 115 Q HA -0.081 4.261 4.340 0.003 0.000 0.201 115 Q C 2.171 178.060 176.000 -0.184 0.000 0.972 115 Q CA 1.551 57.257 55.803 -0.162 0.000 0.847 115 Q CB -1.784 26.839 28.738 -0.193 0.000 0.903 115 Q HN 0.239 nan 8.270 nan 0.000 0.433 116 T N 0.748 115.205 114.554 -0.161 0.000 2.505 116 T HA -0.281 4.071 4.350 0.003 0.000 0.259 116 T C 1.734 176.369 174.700 -0.109 0.000 1.158 116 T CA 1.919 63.965 62.100 -0.090 0.000 1.190 116 T CB -0.246 68.571 68.868 -0.085 0.000 0.864 116 T HN 0.272 nan 8.240 nan 0.000 0.413 117 R N 0.476 120.887 120.500 -0.148 0.000 2.171 117 R HA -0.191 4.151 4.340 0.003 0.000 0.226 117 R C 2.544 178.691 176.300 -0.256 0.000 1.113 117 R CA 2.170 58.118 56.100 -0.254 0.000 0.887 117 R CB -0.610 29.628 30.300 -0.103 0.000 0.830 117 R HN 0.592 nan 8.270 nan 0.000 0.432 118 E N -0.234 119.900 120.200 -0.110 0.000 2.217 118 E HA -0.339 4.012 4.350 0.003 0.000 0.219 118 E C 1.847 178.476 176.600 0.049 0.000 1.070 118 E CA 2.141 58.527 56.400 -0.024 0.000 0.889 118 E CB -0.212 29.487 29.700 -0.002 0.000 0.768 118 E HN 0.530 nan 8.360 nan 0.000 0.465 119 H N -0.475 118.544 119.070 -0.086 0.000 2.299 119 H HA -0.075 4.483 4.556 0.003 0.000 0.302 119 H C 2.442 177.729 175.328 -0.069 0.000 1.078 119 H CA 1.187 57.200 56.048 -0.058 0.000 1.323 119 H CB -0.019 29.724 29.762 -0.032 0.000 1.381 119 H HN 0.213 nan 8.280 nan 0.000 0.498 120 I N 0.565 121.141 120.570 0.010 0.000 2.068 120 I HA -0.338 3.834 4.170 0.003 0.000 0.238 120 I C 2.648 178.749 176.117 -0.026 0.000 1.046 120 I CA 1.101 62.393 61.300 -0.013 0.000 1.306 120 I CB -0.316 37.593 38.000 -0.152 0.000 1.023 120 I HN 0.207 nan 8.210 nan 0.000 0.399 121 L N 0.716 121.764 121.223 -0.291 0.000 2.034 121 L HA -0.265 4.077 4.340 0.003 0.000 0.217 121 L C 2.320 179.227 176.870 0.062 0.000 1.077 121 L CA 1.858 56.669 54.840 -0.048 0.000 0.769 121 L CB -0.685 41.394 42.059 0.032 0.000 0.890 121 L HN 0.189 nan 8.230 nan 0.000 0.435 122 L N -0.985 120.255 121.223 0.028 0.000 2.012 122 L HA -0.244 4.098 4.340 0.003 0.000 0.210 122 L C 2.633 179.515 176.870 0.020 0.000 1.073 122 L CA 1.571 56.418 54.840 0.012 0.000 0.748 122 L CB -0.658 41.388 42.059 -0.021 0.000 0.891 122 L HN 0.474 nan 8.230 nan 0.000 0.431 123 A N -0.239 122.608 122.820 0.045 0.000 1.859 123 A HA -0.293 4.029 4.320 0.003 0.000 0.218 123 A C 2.283 179.957 177.584 0.150 0.000 1.209 123 A CA 1.972 54.074 52.037 0.109 0.000 0.639 123 A CB -0.699 18.415 19.000 0.191 0.000 0.835 123 A HN 0.336 nan 8.150 nan 0.000 0.450 124 R N -0.349 120.245 120.500 0.157 0.000 2.112 124 R HA -0.206 4.136 4.340 0.003 0.000 0.242 124 R C 2.399 178.698 176.300 -0.001 0.000 1.137 124 R CA 2.076 58.155 56.100 -0.034 0.000 0.944 124 R CB -1.084 29.173 30.300 -0.072 0.000 0.857 124 R HN 0.818 nan 8.270 nan 0.000 0.435 125 Q N 0.039 119.862 119.800 0.038 0.000 2.002 125 Q HA -0.116 4.226 4.340 0.003 0.000 0.204 125 Q C 1.904 177.918 176.000 0.023 0.000 0.988 125 Q CA 1.922 57.746 55.803 0.035 0.000 0.843 125 Q CB -0.301 28.459 28.738 0.036 0.000 0.908 125 Q HN 0.363 nan 8.270 nan 0.000 0.420 126 V N -1.905 118.017 119.914 0.012 0.000 3.488 126 V HA 0.129 4.251 4.120 0.003 0.000 0.273 126 V C 1.242 177.351 176.094 0.025 0.000 1.209 126 V CA 1.086 63.390 62.300 0.008 0.000 1.179 126 V CB -1.233 30.581 31.823 -0.014 0.000 0.842 126 V HN 0.582 nan 8.190 nan 0.000 0.515 127 G N -0.618 108.201 108.800 0.031 0.000 2.220 127 G HA2 -0.299 3.663 3.960 0.003 0.000 0.269 127 G HA3 -0.299 3.663 3.960 0.003 0.000 0.269 127 G C 0.342 175.282 174.900 0.066 0.000 0.977 127 G CA 0.278 45.397 45.100 0.031 0.000 0.634 127 G HN 1.010 nan 8.290 nan 0.000 0.539 128 V N 2.917 122.884 119.914 0.089 0.000 2.901 128 V HA -0.100 4.021 4.120 0.003 0.000 0.290 128 V C 0.875 177.034 176.094 0.109 0.000 1.326 128 V CA 0.733 63.089 62.300 0.094 0.000 1.395 128 V CB 0.804 32.679 31.823 0.087 0.000 0.849 128 V HN 0.453 nan 8.190 nan 0.000 0.504 129 P HA -0.131 nan 4.420 nan 0.000 0.208 129 P C -0.161 177.011 177.300 -0.213 0.000 1.189 129 P CA 1.592 64.674 63.100 -0.030 0.000 0.931 129 P CB 0.197 31.989 31.700 0.153 0.000 0.783 130 Y N -2.093 118.240 120.300 0.056 0.000 2.576 130 Y HA 0.542 5.094 4.550 0.003 0.000 0.346 130 Y C 0.438 176.276 175.900 -0.104 0.000 1.018 130 Y CA -1.122 57.016 58.100 0.062 0.000 1.050 130 Y CB 1.571 40.200 38.460 0.282 0.000 1.280 130 Y HN -0.167 nan 8.280 nan 0.000 0.474 131 I N 2.385 122.903 120.570 -0.086 0.000 2.769 131 I HA 0.576 4.747 4.170 0.003 0.000 0.298 131 I C -1.156 174.703 176.117 -0.430 0.000 1.128 131 I CA -1.108 60.027 61.300 -0.276 0.000 1.031 131 I CB 1.985 39.723 38.000 -0.436 0.000 1.235 131 I HN 0.420 nan 8.210 nan 0.000 0.423 132 V N 2.952 122.683 119.914 -0.305 0.000 2.569 132 V HA 0.631 4.753 4.120 0.003 0.000 0.301 132 V C -0.305 175.720 176.094 -0.114 0.000 1.044 132 V CA -0.720 61.401 62.300 -0.299 0.000 0.874 132 V CB 1.186 32.856 31.823 -0.255 0.000 1.002 132 V HN 0.378 nan 8.190 nan 0.000 0.424 133 V N 4.146 124.009 119.914 -0.085 0.000 3.185 133 V HA 0.378 4.500 4.120 0.003 0.000 0.305 133 V C -0.049 176.110 176.094 0.109 0.000 1.090 133 V CA 0.181 62.483 62.300 0.003 0.000 1.107 133 V CB 1.347 33.158 31.823 -0.020 0.000 1.061 133 V HN 0.967 nan 8.190 nan 0.000 0.480 134 F N 3.614 123.552 119.950 -0.021 0.000 2.766 134 F HA 0.415 4.944 4.527 0.003 0.000 0.355 134 F C 0.097 175.899 175.800 0.002 0.000 1.434 134 F CA -0.815 57.182 58.000 -0.004 0.000 1.139 134 F CB 0.643 39.643 39.000 0.001 0.000 1.816 134 F HN 0.470 nan 8.300 nan 0.000 0.600 135 M N 3.945 123.339 119.600 -0.343 0.000 3.026 135 M HA -0.080 4.401 4.480 0.003 0.000 0.349 135 M C -0.244 175.713 176.300 -0.572 0.000 1.803 135 M CA 0.705 55.807 55.300 -0.329 0.000 1.404 135 M CB -0.531 31.944 32.600 -0.208 0.000 1.993 135 M HN 0.695 nan 8.290 nan 0.000 0.469 136 N N 3.464 121.866 118.700 -0.497 0.000 2.447 136 N HA 0.283 5.025 4.740 0.003 0.000 0.271 136 N C -0.360 175.020 175.510 -0.217 0.000 1.226 136 N CA -0.128 52.670 53.050 -0.420 0.000 0.980 136 N CB 0.782 39.223 38.487 -0.077 0.000 1.206 136 N HN 0.612 nan 8.380 nan 0.000 0.558 137 K N -1.076 119.237 120.400 -0.146 0.000 3.341 137 K HA -0.205 4.117 4.320 0.003 0.000 0.305 137 K C 1.122 177.635 176.600 -0.145 0.000 1.270 137 K CA 0.686 56.893 56.287 -0.132 0.000 0.897 137 K CB -2.159 30.272 32.500 -0.116 0.000 1.264 137 K HN 0.449 nan 8.250 nan 0.000 0.468 138 V N -0.280 119.541 119.914 -0.156 0.000 2.250 138 V HA -0.419 3.702 4.120 0.003 0.000 0.253 138 V C 2.254 178.309 176.094 -0.065 0.000 1.065 138 V CA 2.375 64.619 62.300 -0.092 0.000 1.039 138 V CB -0.701 31.111 31.823 -0.019 0.000 0.647 138 V HN 0.467 nan 8.190 nan 0.000 0.446 139 D N 0.062 120.382 120.400 -0.133 0.000 2.191 139 D HA -0.292 4.350 4.640 0.003 0.000 0.195 139 D C 2.047 178.310 176.300 -0.061 0.000 1.003 139 D CA 2.176 56.109 54.000 -0.111 0.000 0.867 139 D CB -0.478 40.158 40.800 -0.273 0.000 0.926 139 D HN 0.437 nan 8.370 nan 0.000 0.450 140 M N 0.592 120.146 119.600 -0.077 0.000 2.229 140 M HA 0.027 4.509 4.480 0.003 0.000 0.264 140 M C 0.861 177.141 176.300 -0.033 0.000 1.063 140 M CA 0.355 55.624 55.300 -0.053 0.000 1.114 140 M CB -0.375 32.188 32.600 -0.061 0.000 1.387 140 M HN -0.152 nan 8.290 nan 0.000 0.420 141 V N 2.316 122.210 119.914 -0.034 0.000 2.481 141 V HA 0.112 4.233 4.120 0.003 0.000 0.286 141 V C 0.658 176.755 176.094 0.004 0.000 1.042 141 V CA -0.343 61.945 62.300 -0.020 0.000 0.928 141 V CB 1.582 33.386 31.823 -0.032 0.000 0.986 141 V HN 0.364 nan 8.190 nan 0.000 0.462 142 D N 2.029 122.434 120.400 0.007 0.000 3.165 142 D HA 0.020 4.661 4.640 0.003 0.000 0.264 142 D C 0.654 176.962 176.300 0.014 0.000 1.363 142 D CA -0.163 53.848 54.000 0.020 0.000 1.166 142 D CB -0.558 40.254 40.800 0.020 0.000 1.291 142 D HN 0.551 nan 8.370 nan 0.000 0.390 143 D N 2.880 123.284 120.400 0.007 0.000 2.661 143 D HA -0.030 4.612 4.640 0.003 0.000 0.244 143 D C -1.611 174.691 176.300 0.004 0.000 1.196 143 D CA -0.758 53.245 54.000 0.005 0.000 0.881 143 D CB 1.395 42.196 40.800 0.002 0.000 1.141 143 D HN -0.109 nan 8.370 nan 0.000 0.530 144 P HA -0.139 nan 4.420 nan 0.000 0.215 144 P C 0.848 178.149 177.300 0.002 0.000 1.153 144 P CA 0.884 63.987 63.100 0.005 0.000 0.853 144 P CB 0.114 31.818 31.700 0.007 0.000 0.788 145 E N -1.272 118.929 120.200 0.002 0.000 2.455 145 E HA -0.172 4.180 4.350 0.003 0.000 0.202 145 E C 1.427 178.026 176.600 -0.001 0.000 1.045 145 E CA 0.389 56.790 56.400 0.001 0.000 0.872 145 E CB -0.311 29.390 29.700 0.002 0.000 0.792 145 E HN 0.148 nan 8.360 nan 0.000 0.542 146 L N -0.973 120.247 121.223 -0.004 0.000 2.500 146 L HA 0.111 4.452 4.340 0.003 0.000 0.219 146 L C 1.607 178.468 176.870 -0.014 0.000 1.057 146 L CA 0.881 55.716 54.840 -0.009 0.000 0.854 146 L CB 0.143 42.196 42.059 -0.010 0.000 1.078 146 L HN 0.025 nan 8.230 nan 0.000 0.480 147 L N -0.216 120.999 121.223 -0.012 0.000 2.156 147 L HA -0.072 4.270 4.340 0.003 0.000 0.208 147 L C 2.001 178.862 176.870 -0.016 0.000 1.095 147 L CA 0.986 55.815 54.840 -0.019 0.000 0.770 147 L CB -0.450 41.602 42.059 -0.012 0.000 0.914 147 L HN 0.289 nan 8.230 nan 0.000 0.439 148 D N -0.131 120.264 120.400 -0.007 0.000 2.085 148 D HA -0.162 4.480 4.640 0.003 0.000 0.199 148 D C 2.044 178.342 176.300 -0.003 0.000 0.981 148 D CA 1.008 55.006 54.000 -0.003 0.000 0.834 148 D CB -0.275 40.526 40.800 0.002 0.000 0.992 148 D HN 0.123 nan 8.370 nan 0.000 0.457 149 L N 1.088 122.309 121.223 -0.003 0.000 2.211 149 L HA -0.162 4.180 4.340 0.003 0.000 0.216 149 L C 1.395 178.262 176.870 -0.005 0.000 1.092 149 L CA 1.473 56.311 54.840 -0.002 0.000 0.767 149 L CB -0.221 41.836 42.059 -0.003 0.000 0.894 149 L HN -0.126 nan 8.230 nan 0.000 0.437 150 V N -0.265 119.641 119.914 -0.013 0.000 3.249 150 V HA 0.113 4.235 4.120 0.003 0.000 0.338 150 V C 1.656 177.738 176.094 -0.019 0.000 1.363 150 V CA 0.680 62.968 62.300 -0.019 0.000 1.205 150 V CB -0.414 31.389 31.823 -0.034 0.000 1.164 150 V HN 0.605 nan 8.190 nan 0.000 0.458 151 E N -0.064 120.130 120.200 -0.010 0.000 2.441 151 E HA 0.104 4.456 4.350 0.003 0.000 0.212 151 E C 1.853 178.457 176.600 0.008 0.000 0.840 151 E CA 0.017 56.413 56.400 -0.006 0.000 1.143 151 E CB 0.216 29.912 29.700 -0.007 0.000 1.153 151 E HN 0.511 nan 8.360 nan 0.000 0.539 152 M N 0.771 120.377 119.600 0.010 0.000 2.630 152 M HA 0.004 4.486 4.480 0.003 0.000 0.254 152 M C 1.126 177.439 176.300 0.022 0.000 1.092 152 M CA 1.110 56.421 55.300 0.017 0.000 1.087 152 M CB 0.127 32.735 32.600 0.014 0.000 1.453 152 M HN 0.097 nan 8.290 nan 0.000 0.509 153 E N -0.478 119.734 120.200 0.019 0.000 2.340 153 E HA 0.011 4.362 4.350 0.003 0.000 0.198 153 E C 1.899 178.521 176.600 0.036 0.000 0.961 153 E CA 0.359 56.774 56.400 0.026 0.000 0.905 153 E CB 0.468 30.178 29.700 0.016 0.000 0.884 153 E HN 0.277 nan 8.360 nan 0.000 0.491 154 V N 1.350 121.280 119.914 0.028 0.000 2.788 154 V HA -0.073 4.049 4.120 0.003 0.000 0.251 154 V C 2.099 178.224 176.094 0.050 0.000 1.068 154 V CA 1.104 63.424 62.300 0.033 0.000 1.090 154 V CB -0.341 31.490 31.823 0.013 0.000 0.710 154 V HN 0.147 nan 8.190 nan 0.000 0.467 155 R N 0.181 120.709 120.500 0.047 0.000 2.062 155 R HA -0.114 4.228 4.340 0.003 0.000 0.229 155 R C 2.105 178.452 176.300 0.079 0.000 1.128 155 R CA 1.638 57.774 56.100 0.061 0.000 0.960 155 R CB -0.495 29.835 30.300 0.050 0.000 0.855 155 R HN 0.412 nan 8.270 nan 0.000 0.432 156 D N 0.940 121.380 120.400 0.066 0.000 2.126 156 D HA -0.201 4.441 4.640 0.003 0.000 0.190 156 D C 1.822 178.183 176.300 0.101 0.000 1.001 156 D CA 1.237 55.279 54.000 0.069 0.000 0.841 156 D CB -0.062 40.770 40.800 0.053 0.000 0.949 156 D HN -0.010 nan 8.370 nan 0.000 0.446 157 L N -0.128 121.166 121.223 0.117 0.000 1.988 157 L HA -0.060 4.281 4.340 0.003 0.000 0.207 157 L C 2.358 179.386 176.870 0.263 0.000 1.071 157 L CA 1.023 55.974 54.840 0.186 0.000 0.744 157 L CB -0.322 41.819 42.059 0.136 0.000 0.893 157 L HN 0.128 nan 8.230 nan 0.000 0.433 158 L N -0.002 121.347 121.223 0.210 0.000 2.351 158 L HA -0.256 4.086 4.340 0.003 0.000 0.220 158 L C 2.049 179.117 176.870 0.331 0.000 1.127 158 L CA 0.532 55.548 54.840 0.293 0.000 0.786 158 L CB -0.732 41.427 42.059 0.168 0.000 0.914 158 L HN 0.464 nan 8.230 nan 0.000 0.443 159 N N -0.026 118.805 118.700 0.218 0.000 2.143 159 N HA -0.145 4.596 4.740 0.003 0.000 0.190 159 N C 1.621 177.204 175.510 0.122 0.000 1.058 159 N CA 0.947 54.090 53.050 0.155 0.000 0.860 159 N CB -0.577 37.970 38.487 0.099 0.000 1.044 159 N HN 0.293 nan 8.380 nan 0.000 0.445 160 Q N -0.120 119.733 119.800 0.088 0.000 2.250 160 Q HA -0.227 4.115 4.340 0.003 0.000 0.218 160 Q C 0.112 175.989 176.000 -0.205 0.000 1.021 160 Q CA 1.750 57.526 55.803 -0.046 0.000 0.933 160 Q CB -0.468 28.265 28.738 -0.007 0.000 0.993 160 Q HN 0.524 nan 8.270 nan 0.000 0.415 161 Y N 1.010 121.309 120.300 -0.003 0.000 2.907 161 Y HA 0.193 4.744 4.550 0.003 0.000 0.332 161 Y C -0.429 175.300 175.900 -0.284 0.000 1.211 161 Y CA -0.707 57.329 58.100 -0.107 0.000 1.387 161 Y CB 0.035 38.481 38.460 -0.023 0.000 1.396 161 Y HN 0.006 nan 8.280 nan 0.000 0.519 162 E N 2.007 122.103 120.200 -0.173 0.000 0.804 162 E HA -0.234 4.118 4.350 0.003 0.000 0.289 162 E C -1.192 175.263 176.600 -0.243 0.000 0.679 162 E CA 0.742 57.026 56.400 -0.194 0.000 1.015 162 E CB -0.498 29.052 29.700 -0.249 0.000 0.772 162 E HN 0.287 nan 8.360 nan 0.000 0.308 163 F N 1.143 121.130 119.950 0.061 0.000 2.668 163 F HA 0.217 4.746 4.527 0.003 0.000 0.309 163 F C -1.729 174.118 175.800 0.079 0.000 1.117 163 F CA -2.205 55.833 58.000 0.064 0.000 0.951 163 F CB 1.090 40.137 39.000 0.078 0.000 1.323 163 F HN -0.032 nan 8.300 nan 0.000 0.451 164 P HA -0.155 nan 4.420 nan 0.000 0.221 164 P C 1.247 178.662 177.300 0.192 0.000 1.140 164 P CA 2.107 65.357 63.100 0.250 0.000 0.797 164 P CB -0.092 31.820 31.700 0.353 0.000 0.756 165 G N 1.635 110.547 108.800 0.187 0.000 2.985 165 G HA2 -0.381 3.581 3.960 0.003 0.000 0.362 165 G HA3 -0.381 3.581 3.960 0.003 0.000 0.362 165 G C 0.918 175.878 174.900 0.101 0.000 1.381 165 G CA 1.401 46.584 45.100 0.139 0.000 1.360 165 G HN 0.301 nan 8.290 nan 0.000 0.810 166 D N 1.245 121.703 120.400 0.097 0.000 2.340 166 D HA 0.100 4.742 4.640 0.003 0.000 0.220 166 D C 2.116 178.474 176.300 0.097 0.000 1.039 166 D CA 0.756 54.805 54.000 0.081 0.000 0.866 166 D CB 0.172 41.013 40.800 0.067 0.000 0.913 166 D HN 0.704 nan 8.370 nan 0.000 0.523 167 E N 0.484 120.765 120.200 0.134 0.000 2.318 167 E HA 0.000 4.352 4.350 0.003 0.000 0.193 167 E C 0.950 177.701 176.600 0.252 0.000 0.998 167 E CA -0.009 56.500 56.400 0.181 0.000 0.859 167 E CB 0.748 30.573 29.700 0.208 0.000 0.812 167 E HN 0.109 nan 8.360 nan 0.000 0.492 168 V N 0.489 120.506 119.914 0.171 0.000 2.881 168 V HA 0.213 4.335 4.120 0.003 0.000 0.303 168 V C -2.480 173.600 176.094 -0.023 0.000 1.070 168 V CA -2.131 60.171 62.300 0.003 0.000 1.074 168 V CB 0.262 31.983 31.823 -0.171 0.000 1.012 168 V HN -0.118 nan 8.190 nan 0.000 0.482 169 P HA 0.308 nan 4.420 nan 0.000 0.276 169 P C -0.394 176.889 177.300 -0.029 0.000 1.253 169 P CA -0.069 63.012 63.100 -0.032 0.000 0.766 169 P CB 0.835 32.514 31.700 -0.036 0.000 0.845 170 V N 5.341 125.259 119.914 0.007 0.000 2.370 170 V HA 0.100 4.222 4.120 0.003 0.000 0.279 170 V C 0.516 176.619 176.094 0.015 0.000 1.280 170 V CA -0.432 61.868 62.300 0.000 0.000 1.392 170 V CB -0.676 31.143 31.823 -0.006 0.000 1.464 170 V HN 0.424 nan 8.190 nan 0.000 0.525 171 I N 2.361 122.971 120.570 0.067 0.000 2.906 171 I HA 0.021 4.193 4.170 0.003 0.000 0.312 171 I C 1.315 177.442 176.117 0.015 0.000 1.169 171 I CA 0.458 61.837 61.300 0.131 0.000 2.267 171 I CB -1.177 36.999 38.000 0.293 0.000 1.624 171 I HN 0.398 nan 8.210 nan 0.000 1.067 172 R N 3.185 123.641 120.500 -0.072 0.000 2.523 172 R HA 0.364 4.706 4.340 0.003 0.000 0.281 172 R C 0.784 176.971 176.300 -0.188 0.000 0.969 172 R CA 0.455 56.440 56.100 -0.192 0.000 1.093 172 R CB 0.038 30.293 30.300 -0.075 0.000 0.917 172 R HN 0.727 nan 8.270 nan 0.000 0.408 173 G N -0.088 108.422 108.800 -0.484 0.000 2.554 173 G HA2 0.349 4.310 3.960 0.003 0.000 0.306 173 G HA3 0.349 4.310 3.960 0.003 0.000 0.306 173 G C -1.607 173.230 174.900 -0.105 0.000 1.320 173 G CA -0.513 44.525 45.100 -0.104 0.000 0.800 173 G HN 0.414 nan 8.290 nan 0.000 0.481 174 S N -1.036 114.793 115.700 0.215 0.000 2.779 174 S HA 0.574 5.046 4.470 0.003 0.000 0.293 174 S C 1.010 175.672 174.600 0.103 0.000 1.150 174 S CA 0.681 58.869 58.200 -0.021 0.000 1.057 174 S CB 1.066 63.953 63.200 -0.521 0.000 1.021 174 S HN 1.763 nan 8.310 nan 0.000 0.485 175 A N 4.507 127.441 122.820 0.189 0.000 2.015 175 A HA 0.069 4.391 4.320 0.003 0.000 0.219 175 A C 1.734 179.312 177.584 -0.009 0.000 1.163 175 A CA 1.149 53.241 52.037 0.091 0.000 0.646 175 A CB -0.425 18.647 19.000 0.121 0.000 0.806 175 A HN 0.770 nan 8.150 nan 0.000 0.448 176 L N -0.492 120.698 121.223 -0.056 0.000 2.071 176 L HA 0.104 4.446 4.340 0.003 0.000 0.201 176 L C 2.301 179.102 176.870 -0.114 0.000 1.076 176 L CA 1.351 56.145 54.840 -0.078 0.000 0.755 176 L CB -0.595 41.407 42.059 -0.095 0.000 0.915 176 L HN 0.370 nan 8.230 nan 0.000 0.445 177 L N -0.161 120.907 121.223 -0.258 0.000 2.013 177 L HA -0.238 4.103 4.340 0.003 0.000 0.212 177 L C 2.486 179.293 176.870 -0.105 0.000 1.073 177 L CA 1.473 56.114 54.840 -0.332 0.000 0.753 177 L CB -1.031 40.441 42.059 -0.978 0.000 0.890 177 L HN 0.377 nan 8.230 nan 0.000 0.432 178 A N -0.822 121.979 122.820 -0.031 0.000 2.216 178 A HA -0.099 4.223 4.320 0.003 0.000 0.214 178 A C 1.992 179.601 177.584 0.042 0.000 1.160 178 A CA 1.016 53.133 52.037 0.134 0.000 0.725 178 A CB -0.283 18.824 19.000 0.177 0.000 0.784 178 A HN 0.362 nan 8.150 nan 0.000 0.472 179 L N -1.557 119.659 121.223 -0.011 0.000 2.638 179 L HA 0.308 4.650 4.340 0.003 0.000 0.232 179 L C 1.383 178.226 176.870 -0.045 0.000 1.099 179 L CA 1.060 55.863 54.840 -0.061 0.000 0.883 179 L CB -0.124 41.894 42.059 -0.068 0.000 1.136 179 L HN 0.364 nan 8.230 nan 0.000 0.492 180 E N -0.813 119.421 120.200 0.057 0.000 2.442 180 E HA -0.096 4.256 4.350 0.003 0.000 0.195 180 E C 1.218 177.895 176.600 0.127 0.000 1.030 180 E CA 0.222 56.713 56.400 0.151 0.000 0.869 180 E CB 0.579 30.330 29.700 0.086 0.000 0.857 180 E HN 0.398 nan 8.360 nan 0.000 0.505 181 E N 0.446 120.699 120.200 0.088 0.000 2.030 181 E HA -0.044 4.307 4.350 0.003 0.000 0.189 181 E C 1.678 178.303 176.600 0.040 0.000 0.974 181 E CA 0.779 57.233 56.400 0.090 0.000 0.807 181 E CB 0.121 29.896 29.700 0.125 0.000 0.771 181 E HN 0.030 nan 8.360 nan 0.000 0.451 182 M N 0.173 119.770 119.600 -0.005 0.000 2.426 182 M HA -0.158 4.324 4.480 0.003 0.000 0.261 182 M C 1.522 177.691 176.300 -0.220 0.000 1.068 182 M CA 1.533 56.773 55.300 -0.100 0.000 1.066 182 M CB -1.305 31.290 32.600 -0.008 0.000 1.399 182 M HN 0.290 nan 8.290 nan 0.000 0.449 183 H N -0.664 118.386 119.070 -0.033 0.000 2.370 183 H HA 0.034 4.592 4.556 0.003 0.000 0.304 183 H C 2.199 177.493 175.328 -0.056 0.000 1.055 183 H CA 0.564 56.580 56.048 -0.054 0.000 1.373 183 H CB 0.485 30.268 29.762 0.035 0.000 1.423 183 H HN 0.113 nan 8.280 nan 0.000 0.533 184 K N 0.992 121.463 120.400 0.117 0.000 1.967 184 K HA -0.093 4.229 4.320 0.003 0.000 0.212 184 K C 0.723 177.335 176.600 0.020 0.000 1.044 184 K CA 0.927 57.249 56.287 0.058 0.000 0.942 184 K CB -0.588 31.947 32.500 0.059 0.000 0.726 184 K HN 0.092 nan 8.250 nan 0.000 0.440 185 N N 1.501 120.209 118.700 0.014 0.000 3.083 185 N HA 0.109 4.851 4.740 0.003 0.000 0.260 185 N C -2.218 173.270 175.510 -0.038 0.000 1.163 185 N CA -1.606 51.441 53.050 -0.004 0.000 1.060 185 N CB 1.092 39.587 38.487 0.012 0.000 1.345 185 N HN -0.153 nan 8.380 nan 0.000 0.515 186 P HA -0.249 nan 4.420 nan 0.000 0.220 186 P C -0.135 177.104 177.300 -0.103 0.000 1.155 186 P CA 1.563 64.570 63.100 -0.155 0.000 0.880 186 P CB 0.208 31.823 31.700 -0.141 0.000 0.790 187 K N -0.957 119.416 120.400 -0.045 0.000 2.965 187 K HA 0.176 4.498 4.320 0.003 0.000 0.216 187 K C -0.129 176.481 176.600 0.016 0.000 1.164 187 K CA -0.017 56.265 56.287 -0.009 0.000 1.153 187 K CB -0.045 32.452 32.500 -0.005 0.000 1.045 187 K HN 0.106 nan 8.250 nan 0.000 0.460 188 T N 1.535 116.103 114.554 0.023 0.000 2.930 188 T HA 0.112 4.464 4.350 0.003 0.000 0.306 188 T C 0.283 175.031 174.700 0.080 0.000 1.045 188 T CA 0.191 62.319 62.100 0.046 0.000 1.134 188 T CB 0.807 69.710 68.868 0.058 0.000 0.961 188 T HN 0.011 nan 8.240 nan 0.000 0.545 189 K N 0.958 121.399 120.400 0.068 0.000 2.280 189 K HA 0.494 4.816 4.320 0.003 0.000 0.234 189 K C 0.462 177.103 176.600 0.069 0.000 1.028 189 K CA -1.027 55.306 56.287 0.077 0.000 0.882 189 K CB 0.706 33.212 32.500 0.011 0.000 1.194 189 K HN 0.438 nan 8.250 nan 0.000 0.458 190 R N -0.138 120.341 120.500 -0.035 0.000 2.919 190 R HA -0.002 4.340 4.340 0.003 0.000 0.271 190 R C 0.524 176.766 176.300 -0.096 0.000 0.995 190 R CA 1.584 57.566 56.100 -0.197 0.000 1.158 190 R CB -0.347 29.524 30.300 -0.715 0.000 1.071 190 R HN 0.769 nan 8.270 nan 0.000 0.476 191 G N 0.794 109.550 108.800 -0.073 0.000 2.225 191 G HA2 -0.334 3.627 3.960 0.003 0.000 0.272 191 G HA3 -0.334 3.627 3.960 0.003 0.000 0.272 191 G C 0.538 175.426 174.900 -0.021 0.000 0.996 191 G CA 1.177 46.249 45.100 -0.047 0.000 0.710 191 G HN 0.786 nan 8.290 nan 0.000 0.522 192 E N -0.644 119.562 120.200 0.010 0.000 2.110 192 E HA 0.060 4.412 4.350 0.003 0.000 0.194 192 E C 1.058 177.669 176.600 0.017 0.000 0.944 192 E CA -0.307 56.102 56.400 0.014 0.000 0.899 192 E CB 0.195 29.913 29.700 0.031 0.000 0.907 192 E HN 0.449 nan 8.360 nan 0.000 0.473 193 N N 1.258 119.990 118.700 0.053 0.000 2.472 193 N HA -0.027 4.714 4.740 0.003 0.000 0.277 193 N C 0.488 175.998 175.510 0.000 0.000 1.081 193 N CA -0.049 53.029 53.050 0.048 0.000 0.973 193 N CB 1.019 39.581 38.487 0.124 0.000 1.105 193 N HN 0.106 nan 8.380 nan 0.000 0.470 194 E N 2.718 122.820 120.200 -0.163 0.000 2.472 194 E HA -0.128 4.224 4.350 0.003 0.000 0.200 194 E C 0.498 176.897 176.600 -0.335 0.000 1.046 194 E CA 0.983 57.192 56.400 -0.318 0.000 0.871 194 E CB -0.035 29.337 29.700 -0.547 0.000 0.806 194 E HN 0.726 nan 8.360 nan 0.000 0.533 195 W N -0.354 120.991 121.300 0.075 0.000 2.735 195 W HA 0.210 4.871 4.660 0.003 0.000 0.264 195 W C 1.416 177.985 176.519 0.084 0.000 1.233 195 W CA -0.363 57.030 57.345 0.081 0.000 1.408 195 W CB 0.502 30.000 29.460 0.064 0.000 1.038 195 W HN -0.106 nan 8.180 nan 0.000 0.603 196 V N 0.721 120.813 119.914 0.296 0.000 3.510 196 V HA -0.133 3.989 4.120 0.003 0.000 0.270 196 V C 1.065 177.328 176.094 0.281 0.000 1.201 196 V CA 1.397 63.825 62.300 0.214 0.000 1.166 196 V CB -0.678 31.262 31.823 0.195 0.000 0.825 196 V HN 0.121 nan 8.190 nan 0.000 0.484 197 D N -0.180 120.372 120.400 0.254 0.000 2.338 197 D HA 0.002 4.643 4.640 0.003 0.000 0.224 197 D C 2.125 178.577 176.300 0.254 0.000 0.967 197 D CA 0.402 54.562 54.000 0.268 0.000 0.896 197 D CB 0.109 40.984 40.800 0.125 0.000 1.028 197 D HN 0.211 nan 8.370 nan 0.000 0.493 198 K N 1.006 121.552 120.400 0.243 0.000 2.103 198 K HA -0.122 4.200 4.320 0.003 0.000 0.207 198 K C 2.076 178.833 176.600 0.262 0.000 1.048 198 K CA 0.440 56.902 56.287 0.290 0.000 0.930 198 K CB -0.403 32.348 32.500 0.418 0.000 0.716 198 K HN 0.164 nan 8.250 nan 0.000 0.444 199 I N -0.121 120.535 120.570 0.143 0.000 2.099 199 I HA -0.242 3.930 4.170 0.003 0.000 0.239 199 I C 2.283 178.320 176.117 -0.133 0.000 1.066 199 I CA 1.277 62.505 61.300 -0.121 0.000 1.324 199 I CB -0.728 37.117 38.000 -0.258 0.000 1.037 199 I HN 0.188 nan 8.210 nan 0.000 0.401 200 W N 1.026 122.344 121.300 0.029 0.000 2.332 200 W HA -0.216 4.446 4.660 0.003 0.000 0.321 200 W C 2.661 179.215 176.519 0.058 0.000 1.219 200 W CA 1.586 58.954 57.345 0.037 0.000 1.277 200 W CB -0.628 28.854 29.460 0.037 0.000 1.161 200 W HN 0.142 nan 8.180 nan 0.000 0.476 201 E N -0.250 120.131 120.200 0.301 0.000 2.169 201 E HA -0.306 4.046 4.350 0.003 0.000 0.202 201 E C 1.935 178.642 176.600 0.177 0.000 1.016 201 E CA 1.678 58.207 56.400 0.214 0.000 0.817 201 E CB -0.620 29.193 29.700 0.187 0.000 0.736 201 E HN 0.193 nan 8.360 nan 0.000 0.462 202 L N 0.333 121.641 121.223 0.142 0.000 2.093 202 L HA -0.125 4.217 4.340 0.003 0.000 0.208 202 L C 1.956 178.857 176.870 0.052 0.000 1.085 202 L CA 1.450 56.337 54.840 0.078 0.000 0.755 202 L CB -0.093 41.927 42.059 -0.066 0.000 0.904 202 L HN 0.056 nan 8.230 nan 0.000 0.435 203 L N -1.011 120.251 121.223 0.065 0.000 2.162 203 L HA -0.051 4.291 4.340 0.003 0.000 0.205 203 L C 1.515 178.516 176.870 0.219 0.000 1.086 203 L CA 0.771 55.691 54.840 0.132 0.000 0.778 203 L CB -0.609 41.514 42.059 0.107 0.000 0.928 203 L HN 0.110 nan 8.230 nan 0.000 0.446 204 D N -0.149 120.398 120.400 0.245 0.000 2.390 204 D HA -0.014 4.628 4.640 0.003 0.000 0.235 204 D C 1.636 178.036 176.300 0.166 0.000 1.040 204 D CA 0.853 54.983 54.000 0.216 0.000 0.923 204 D CB 0.226 41.153 40.800 0.210 0.000 0.886 204 D HN 0.339 nan 8.370 nan 0.000 0.532 205 A N -0.704 122.210 122.820 0.156 0.000 2.138 205 A HA 0.203 4.525 4.320 0.003 0.000 0.203 205 A C 1.925 179.596 177.584 0.145 0.000 1.286 205 A CA -0.227 51.897 52.037 0.146 0.000 0.929 205 A CB 0.151 19.218 19.000 0.111 0.000 0.975 205 A HN 0.082 nan 8.150 nan 0.000 0.480 206 I N 0.757 121.399 120.570 0.119 0.000 2.094 206 I HA -0.219 3.953 4.170 0.003 0.000 0.234 206 I C 1.719 177.911 176.117 0.124 0.000 1.063 206 I CA 1.732 63.078 61.300 0.076 0.000 1.328 206 I CB -0.513 37.510 38.000 0.039 0.000 1.058 206 I HN 0.309 nan 8.210 nan 0.000 0.400 207 D N 0.450 120.974 120.400 0.207 0.000 2.203 207 D HA -0.268 4.374 4.640 0.003 0.000 0.199 207 D C 1.904 178.272 176.300 0.113 0.000 0.997 207 D CA 1.486 55.609 54.000 0.204 0.000 0.863 207 D CB -0.296 40.635 40.800 0.218 0.000 0.928 207 D HN 0.388 nan 8.370 nan 0.000 0.458 208 E N -0.576 119.693 120.200 0.116 0.000 2.112 208 E HA -0.130 4.221 4.350 0.003 0.000 0.190 208 E C 1.765 178.389 176.600 0.040 0.000 0.979 208 E CA 0.741 57.191 56.400 0.084 0.000 0.814 208 E CB -0.123 29.651 29.700 0.122 0.000 0.762 208 E HN 0.321 nan 8.360 nan 0.000 0.460 209 Y N 0.156 120.414 120.300 -0.070 0.000 2.217 209 Y HA 0.297 4.849 4.550 0.003 0.000 0.286 209 Y C 0.516 176.199 175.900 -0.361 0.000 1.117 209 Y CA 0.399 58.399 58.100 -0.166 0.000 1.113 209 Y CB 0.251 38.656 38.460 -0.091 0.000 1.053 209 Y HN -0.136 nan 8.280 nan 0.000 0.501 210 I N 2.785 123.300 120.570 -0.092 0.000 2.662 210 I HA -0.069 4.102 4.170 0.003 0.000 0.285 210 I C -1.777 174.228 176.117 -0.187 0.000 1.161 210 I CA -0.879 60.301 61.300 -0.200 0.000 1.415 210 I CB 0.641 38.606 38.000 -0.059 0.000 1.385 210 I HN 0.238 nan 8.210 nan 0.000 0.552 211 P HA 0.022 nan 4.420 nan 0.000 0.212 211 P C -0.096 177.188 177.300 -0.027 0.000 1.171 211 P CA 0.784 63.807 63.100 -0.128 0.000 0.892 211 P CB 0.327 31.942 31.700 -0.141 0.000 0.769 212 T N -5.368 109.188 114.554 0.003 0.000 2.853 212 T HA 0.473 4.825 4.350 0.003 0.000 0.311 212 T C -2.851 171.872 174.700 0.039 0.000 1.307 212 T CA -1.351 60.767 62.100 0.029 0.000 1.019 212 T CB 1.705 70.590 68.868 0.028 0.000 1.264 212 T HN -0.104 nan 8.240 nan 0.000 0.497 213 P HA 0.342 nan 4.420 nan 0.000 0.285 213 P C 0.358 177.681 177.300 0.038 0.000 1.758 213 P CA -0.294 62.825 63.100 0.031 0.000 1.278 213 P CB 0.229 31.938 31.700 0.015 0.000 1.620 214 V N 2.195 122.132 119.914 0.038 0.000 2.928 214 V HA 0.027 4.149 4.120 0.003 0.000 0.307 214 V C 0.634 176.749 176.094 0.034 0.000 1.105 214 V CA 0.761 63.083 62.300 0.036 0.000 1.223 214 V CB 0.042 31.884 31.823 0.031 0.000 0.930 214 V HN 0.443 nan 8.190 nan 0.000 0.499 215 R N 3.426 123.946 120.500 0.033 0.000 3.352 215 R HA 0.561 4.902 4.340 0.003 0.000 0.117 215 R C -1.264 175.051 176.300 0.025 0.000 0.626 215 R CA -0.405 55.712 56.100 0.030 0.000 0.413 215 R CB 0.515 30.837 30.300 0.037 0.000 0.924 215 R HN 0.611 nan 8.270 nan 0.000 0.330 216 D N 0.257 120.673 120.400 0.027 0.000 2.474 216 D HA 0.033 4.675 4.640 0.003 0.000 0.199 216 D C -0.635 175.681 176.300 0.027 0.000 1.151 216 D CA -0.271 53.743 54.000 0.023 0.000 0.785 216 D CB 2.444 43.254 40.800 0.017 0.000 2.567 216 D HN 0.373 nan 8.370 nan 0.000 0.491 217 V N 0.681 120.611 119.914 0.026 0.000 3.177 217 V HA 0.375 4.497 4.120 0.003 0.000 0.342 217 V C 0.623 176.732 176.094 0.025 0.000 1.379 217 V CA -0.055 62.263 62.300 0.030 0.000 1.191 217 V CB 0.308 32.147 31.823 0.027 0.000 1.167 217 V HN 0.392 nan 8.190 nan 0.000 0.471 218 D N 1.691 122.103 120.400 0.020 0.000 2.349 218 D HA 0.117 4.758 4.640 0.003 0.000 0.224 218 D C -0.065 176.246 176.300 0.018 0.000 1.029 218 D CA 0.451 54.460 54.000 0.016 0.000 0.879 218 D CB 0.536 41.342 40.800 0.011 0.000 0.906 218 D HN 0.503 nan 8.370 nan 0.000 0.528 219 K N 0.506 120.921 120.400 0.025 0.000 2.507 219 K HA 0.356 4.678 4.320 0.003 0.000 0.252 219 K C -2.464 174.165 176.600 0.049 0.000 0.943 219 K CA -1.757 54.546 56.287 0.028 0.000 0.808 219 K CB 2.032 34.543 32.500 0.017 0.000 1.142 219 K HN -0.290 nan 8.250 nan 0.000 0.426 220 P HA -0.299 nan 4.420 nan 0.000 0.298 220 P C -0.511 176.900 177.300 0.186 0.000 1.947 220 P CA 0.444 63.604 63.100 0.100 0.000 1.730 220 P CB 0.230 31.980 31.700 0.083 0.000 0.309 221 F N 1.401 121.350 119.950 -0.001 0.000 2.484 221 F HA 0.391 4.919 4.527 0.001 0.000 0.360 221 F C 0.347 176.147 175.800 0.000 0.000 1.101 221 F CA -0.508 57.492 58.000 -0.000 0.000 1.251 221 F CB -0.332 38.669 39.000 0.001 0.000 1.132 221 F HN 0.047 nan 8.300 nan 0.000 0.570 222 L N 8.426 129.611 121.223 -0.063 0.000 2.740 222 L HA 0.295 4.636 4.340 0.003 0.000 0.250 222 L C -2.174 174.572 176.870 -0.207 0.000 0.997 222 L CA -0.344 54.391 54.840 -0.176 0.000 0.968 222 L CB 0.843 42.878 42.059 -0.039 0.000 1.248 222 L HN 0.700 nan 8.230 nan 0.000 0.476 223 M N 5.772 125.147 119.600 -0.375 0.000 2.055 223 M HA 0.458 4.940 4.480 0.003 0.000 0.346 223 M C -2.396 173.829 176.300 -0.126 0.000 1.074 223 M CA -1.251 53.922 55.300 -0.212 0.000 1.009 223 M CB 1.779 34.233 32.600 -0.244 0.000 1.423 223 M HN 0.322 nan 8.290 nan 0.000 0.410 224 P HA 0.004 nan 4.420 nan 0.000 0.262 224 P C -0.323 176.966 177.300 -0.019 0.000 1.455 224 P CA 0.001 63.085 63.100 -0.027 0.000 1.217 224 P CB -0.218 31.484 31.700 0.003 0.000 1.625 225 V N 3.935 123.824 119.914 -0.041 0.000 2.655 225 V HA -0.155 3.967 4.120 0.003 0.000 0.273 225 V C 1.784 177.865 176.094 -0.021 0.000 0.957 225 V CA 1.143 63.421 62.300 -0.037 0.000 1.167 225 V CB -0.587 31.206 31.823 -0.051 0.000 0.923 225 V HN 0.521 nan 8.190 nan 0.000 0.462 226 E N 3.161 123.359 120.200 -0.003 0.000 2.276 226 E HA 0.033 4.384 4.350 0.003 0.000 0.193 226 E C 0.498 177.077 176.600 -0.034 0.000 0.983 226 E CA 0.643 57.046 56.400 0.006 0.000 0.861 226 E CB 0.390 30.124 29.700 0.056 0.000 0.817 226 E HN 0.683 nan 8.360 nan 0.000 0.485 227 D N -1.156 119.198 120.400 -0.077 0.000 2.622 227 D HA 0.413 5.055 4.640 0.003 0.000 0.255 227 D C -1.647 174.401 176.300 -0.421 0.000 1.246 227 D CA -0.625 53.229 54.000 -0.243 0.000 0.795 227 D CB 2.339 42.990 40.800 -0.247 0.000 1.369 227 D HN -0.091 nan 8.370 nan 0.000 0.425 228 V N 2.060 121.551 119.914 -0.705 0.000 2.851 228 V HA 0.681 4.802 4.120 0.003 0.000 0.307 228 V C -1.373 174.263 176.094 -0.763 0.000 1.129 228 V CA -0.624 61.308 62.300 -0.613 0.000 0.932 228 V CB 1.947 33.634 31.823 -0.227 0.000 1.024 228 V HN 0.464 nan 8.190 nan 0.000 0.426 229 F N 0.381 120.343 119.950 0.020 0.000 2.665 229 F HA 0.550 5.078 4.527 0.001 0.000 0.308 229 F C -0.202 175.608 175.800 0.016 0.000 1.112 229 F CA -1.411 56.600 58.000 0.018 0.000 0.972 229 F CB 1.140 40.152 39.000 0.021 0.000 1.295 229 F HN 0.205 nan 8.300 nan 0.000 0.440 230 T N 3.138 117.837 114.554 0.242 0.000 2.794 230 T HA 0.452 4.804 4.350 0.003 0.000 0.304 230 T C 0.291 175.051 174.700 0.099 0.000 0.973 230 T CA -0.158 62.024 62.100 0.136 0.000 0.972 230 T CB -0.546 68.373 68.868 0.086 0.000 0.952 230 T HN 0.436 nan 8.240 nan 0.000 0.509 231 I N 3.532 124.139 120.570 0.062 0.000 2.280 231 I HA 0.124 4.296 4.170 0.003 0.000 0.287 231 I C 1.129 177.241 176.117 -0.008 0.000 1.121 231 I CA -0.593 60.698 61.300 -0.015 0.000 1.798 231 I CB -1.601 36.352 38.000 -0.078 0.000 1.489 231 I HN 0.644 nan 8.210 nan 0.000 0.805 232 T N 1.324 115.880 114.554 0.004 0.000 0.759 232 T HA -0.080 4.271 4.350 0.003 0.000 0.757 232 T C 1.245 175.946 174.700 0.002 0.000 0.992 232 T CA 0.586 62.688 62.100 0.004 0.000 3.964 232 T CB -0.838 68.029 68.868 -0.002 0.000 2.229 232 T HN 1.736 nan 8.240 nan 0.000 0.393 233 G N 3.328 112.132 108.800 0.007 0.000 2.268 233 G HA2 -0.273 3.689 3.960 0.003 0.000 0.240 233 G HA3 -0.273 3.689 3.960 0.003 0.000 0.240 233 G C 0.593 175.498 174.900 0.008 0.000 1.010 233 G CA 0.752 45.855 45.100 0.005 0.000 0.618 233 G HN 1.021 nan 8.290 nan 0.000 0.516 234 R N -0.661 119.846 120.500 0.011 0.000 2.520 234 R HA 0.730 5.071 4.340 0.003 0.000 0.108 234 R C 2.050 178.363 176.300 0.022 0.000 1.329 234 R CA 0.914 57.023 56.100 0.014 0.000 1.130 234 R CB -0.853 29.454 30.300 0.012 0.000 0.965 234 R HN 0.434 nan 8.270 nan 0.000 0.405 235 G N -0.982 107.836 108.800 0.030 0.000 2.472 235 G HA2 0.393 4.355 3.960 0.003 0.000 0.199 235 G HA3 0.393 4.355 3.960 0.003 0.000 0.199 235 G C -0.882 174.053 174.900 0.058 0.000 1.547 235 G CA 0.717 45.841 45.100 0.040 0.000 0.701 235 G HN 0.543 nan 8.290 nan 0.000 0.623 236 T N -2.428 112.171 114.554 0.075 0.000 3.121 236 T HA 0.405 4.756 4.350 0.003 0.000 0.377 236 T C -1.719 173.066 174.700 0.142 0.000 1.820 236 T CA -0.354 61.818 62.100 0.119 0.000 1.098 236 T CB 1.346 70.277 68.868 0.105 0.000 1.681 236 T HN 1.091 nan 8.240 nan 0.000 0.492 237 V N 0.721 120.779 119.914 0.240 0.000 2.680 237 V HA 0.890 5.011 4.120 0.003 0.000 0.309 237 V C -0.436 175.836 176.094 0.297 0.000 1.052 237 V CA -0.489 61.962 62.300 0.251 0.000 0.908 237 V CB 1.532 33.490 31.823 0.226 0.000 1.001 237 V HN 1.661 nan 8.190 nan 0.000 0.431 238 A N 4.409 127.337 122.820 0.179 0.000 2.654 238 A HA 0.602 4.924 4.320 0.003 0.000 0.345 238 A C 0.371 178.024 177.584 0.115 0.000 1.368 238 A CA 0.179 52.277 52.037 0.101 0.000 0.895 238 A CB 0.075 19.100 19.000 0.042 0.000 1.143 238 A HN 1.290 nan 8.150 nan 0.000 0.490 239 T N 0.587 115.243 114.554 0.171 0.000 2.855 239 T HA 0.479 4.830 4.350 0.003 0.000 0.314 239 T C 0.493 175.248 174.700 0.092 0.000 1.077 239 T CA 0.795 62.986 62.100 0.152 0.000 1.095 239 T CB 0.538 69.546 68.868 0.232 0.000 0.987 239 T HN 2.073 nan 8.240 nan 0.000 0.546 240 G N 3.432 112.279 108.800 0.080 0.000 1.968 240 G HA2 0.174 4.135 3.960 0.003 0.000 0.183 240 G HA3 0.174 4.135 3.960 0.003 0.000 0.183 240 G C -0.475 174.459 174.900 0.057 0.000 1.665 240 G CA -0.916 44.225 45.100 0.069 0.000 1.015 240 G HN 0.866 nan 8.290 nan 0.000 0.624 241 R N 3.115 123.658 120.500 0.071 0.000 3.252 241 R HA -0.061 4.280 4.340 0.003 0.000 0.333 241 R C 0.640 176.974 176.300 0.057 0.000 0.722 241 R CA 0.252 56.395 56.100 0.072 0.000 1.078 241 R CB -0.683 29.668 30.300 0.085 0.000 0.898 241 R HN 0.528 nan 8.270 nan 0.000 0.379 242 I N 3.932 124.537 120.570 0.059 0.000 2.648 242 I HA -0.105 4.066 4.170 0.003 0.000 0.284 242 I C 1.815 177.964 176.117 0.053 0.000 1.153 242 I CA 0.268 61.603 61.300 0.058 0.000 1.426 242 I CB 0.688 38.748 38.000 0.100 0.000 1.381 242 I HN 0.665 nan 8.210 nan 0.000 0.571 243 E N 6.551 126.774 120.200 0.037 0.000 2.030 243 E HA -0.033 4.318 4.350 0.003 0.000 0.189 243 E C 0.295 176.918 176.600 0.038 0.000 0.974 243 E CA 0.528 56.947 56.400 0.032 0.000 0.807 243 E CB 0.383 30.091 29.700 0.013 0.000 0.771 243 E HN 0.657 nan 8.360 nan 0.000 0.451 244 R N -0.890 119.635 120.500 0.042 0.000 2.569 244 R HA 0.519 4.860 4.340 0.003 0.000 0.293 244 R C -0.196 176.153 176.300 0.081 0.000 1.186 244 R CA -0.244 55.886 56.100 0.050 0.000 0.956 244 R CB 1.632 31.950 30.300 0.030 0.000 1.196 244 R HN 0.225 nan 8.270 nan 0.000 0.444 245 G N 1.952 110.813 108.800 0.101 0.000 3.141 245 G HA2 0.254 4.216 3.960 0.003 0.000 0.140 245 G HA3 0.254 4.216 3.960 0.003 0.000 0.140 245 G C -1.281 173.670 174.900 0.085 0.000 1.162 245 G CA -0.493 44.696 45.100 0.149 0.000 1.485 245 G HN 0.400 nan 8.290 nan 0.000 0.713 246 K N -1.333 119.120 120.400 0.089 0.000 2.755 246 K HA 0.062 4.383 4.320 0.003 0.000 0.965 246 K C -1.653 174.874 176.600 -0.121 0.000 1.487 246 K CA 0.171 56.459 56.287 0.002 0.000 1.228 246 K CB -0.602 31.890 32.500 -0.013 0.000 3.416 246 K HN 1.142 nan 8.250 nan 0.000 0.115 247 V N 4.547 124.376 119.914 -0.141 0.000 2.380 247 V HA 0.324 4.445 4.120 0.003 0.000 0.286 247 V C -0.589 175.398 176.094 -0.179 0.000 1.015 247 V CA -0.522 61.606 62.300 -0.287 0.000 0.834 247 V CB 1.042 32.632 31.823 -0.387 0.000 1.009 247 V HN 0.572 nan 8.190 nan 0.000 0.428 248 K N 6.445 126.742 120.400 -0.172 0.000 2.349 248 K HA 0.505 4.827 4.320 0.003 0.000 0.289 248 K C -0.206 176.326 176.600 -0.114 0.000 1.064 248 K CA -0.576 55.645 56.287 -0.111 0.000 0.947 248 K CB 1.175 33.620 32.500 -0.091 0.000 1.007 248 K HN 0.436 nan 8.250 nan 0.000 0.478 249 V N 2.786 122.653 119.914 -0.078 0.000 3.099 249 V HA -0.121 4.001 4.120 0.003 0.000 0.283 249 V C 1.647 177.704 176.094 -0.060 0.000 1.363 249 V CA 1.492 63.757 62.300 -0.058 0.000 1.422 249 V CB -0.389 31.413 31.823 -0.034 0.000 0.944 249 V HN 1.175 nan 8.190 nan 0.000 0.527 250 G N 1.962 110.735 108.800 -0.045 0.000 2.148 250 G HA2 -0.210 3.752 3.960 0.003 0.000 0.254 250 G HA3 -0.210 3.752 3.960 0.003 0.000 0.254 250 G C -0.265 174.605 174.900 -0.049 0.000 0.981 250 G CA 0.224 45.302 45.100 -0.037 0.000 0.670 250 G HN 0.862 nan 8.290 nan 0.000 0.528 251 D N 1.001 121.351 120.400 -0.084 0.000 2.312 251 D HA 0.422 5.064 4.640 0.003 0.000 0.252 251 D C 0.598 176.875 176.300 -0.039 0.000 1.150 251 D CA -0.037 53.902 54.000 -0.103 0.000 0.870 251 D CB 0.741 41.397 40.800 -0.240 0.000 1.153 251 D HN 0.373 nan 8.370 nan 0.000 0.457 252 E N 1.289 121.483 120.200 -0.012 0.000 2.417 252 E HA 0.204 4.556 4.350 0.003 0.000 0.261 252 E C 0.015 176.654 176.600 0.066 0.000 1.000 252 E CA -0.208 56.207 56.400 0.025 0.000 0.919 252 E CB 0.690 30.402 29.700 0.020 0.000 0.955 252 E HN 0.330 nan 8.360 nan 0.000 0.455 253 V N 0.498 120.480 119.914 0.114 0.000 3.184 253 V HA 0.667 4.788 4.120 0.003 0.000 0.308 253 V C -0.514 175.659 176.094 0.131 0.000 1.243 253 V CA -0.720 61.706 62.300 0.211 0.000 1.058 253 V CB 2.072 34.126 31.823 0.384 0.000 1.183 253 V HN 0.665 nan 8.190 nan 0.000 0.471 254 E N -0.140 120.128 120.200 0.114 0.000 2.390 254 E HA 0.574 4.925 4.350 0.003 0.000 0.280 254 E C -1.756 174.828 176.600 -0.026 0.000 0.992 254 E CA -0.711 55.710 56.400 0.036 0.000 0.790 254 E CB 2.766 32.482 29.700 0.027 0.000 1.248 254 E HN 0.718 nan 8.360 nan 0.000 0.447 255 I N 1.091 121.642 120.570 -0.031 0.000 2.355 255 I HA 0.343 4.515 4.170 0.003 0.000 0.288 255 I C -0.457 175.631 176.117 -0.048 0.000 0.999 255 I CA -1.080 60.185 61.300 -0.058 0.000 1.163 255 I CB 1.396 39.372 38.000 -0.040 0.000 1.316 255 I HN 0.120 nan 8.210 nan 0.000 0.454 256 V N 5.969 125.847 119.914 -0.060 0.000 2.239 256 V HA 0.824 4.946 4.120 0.003 0.000 0.267 256 V C 0.593 176.670 176.094 -0.028 0.000 1.056 256 V CA -0.062 62.212 62.300 -0.043 0.000 0.830 256 V CB -0.033 31.764 31.823 -0.043 0.000 1.090 256 V HN 1.114 nan 8.190 nan 0.000 0.459 257 G N 1.716 110.504 108.800 -0.021 0.000 2.399 257 G HA2 0.235 4.197 3.960 0.003 0.000 0.256 257 G HA3 0.235 4.197 3.960 0.003 0.000 0.256 257 G C 0.181 175.075 174.900 -0.010 0.000 1.236 257 G CA -0.261 44.836 45.100 -0.005 0.000 0.914 257 G HN 0.428 nan 8.290 nan 0.000 0.482 258 L N 0.416 121.635 121.223 -0.007 0.000 2.443 258 L HA -0.294 4.048 4.340 0.003 0.000 0.228 258 L C 2.114 178.974 176.870 -0.017 0.000 1.137 258 L CA 2.015 56.846 54.840 -0.015 0.000 0.859 258 L CB -1.376 40.670 42.059 -0.020 0.000 0.949 258 L HN 0.981 nan 8.230 nan 0.000 0.449 259 A N -0.419 122.390 122.820 -0.018 0.000 2.462 259 A HA 0.310 4.632 4.320 0.003 0.000 0.243 259 A C -1.136 176.438 177.584 -0.017 0.000 1.076 259 A CA -0.882 51.145 52.037 -0.017 0.000 0.773 259 A CB 0.055 19.045 19.000 -0.017 0.000 1.010 259 A HN 0.028 nan 8.150 nan 0.000 0.493 260 P HA -0.181 nan 4.420 nan 0.000 0.207 260 P C 0.090 177.378 177.300 -0.019 0.000 1.115 260 P CA 1.507 64.598 63.100 -0.016 0.000 0.956 260 P CB 0.055 31.748 31.700 -0.013 0.000 0.774 261 E N -1.619 118.571 120.200 -0.017 0.000 2.232 261 E HA 0.224 4.576 4.350 0.003 0.000 0.265 261 E C -0.296 176.294 176.600 -0.018 0.000 1.001 261 E CA -0.436 55.952 56.400 -0.019 0.000 0.870 261 E CB -0.395 29.297 29.700 -0.014 0.000 1.175 261 E HN -0.046 nan 8.360 nan 0.000 0.407 262 T N 1.499 116.041 114.554 -0.020 0.000 2.933 262 T HA 0.063 4.415 4.350 0.003 0.000 0.263 262 T C 0.699 175.395 174.700 -0.007 0.000 0.925 262 T CA -0.021 62.068 62.100 -0.017 0.000 1.156 262 T CB -0.452 68.406 68.868 -0.018 0.000 0.916 262 T HN 0.240 nan 8.240 nan 0.000 0.601 263 R N 2.802 123.298 120.500 -0.006 0.000 2.522 263 R HA 0.141 4.483 4.340 0.003 0.000 0.284 263 R C 0.089 176.396 176.300 0.012 0.000 1.032 263 R CA 0.044 56.145 56.100 0.002 0.000 1.049 263 R CB 0.428 30.729 30.300 0.001 0.000 0.956 263 R HN 0.456 nan 8.270 nan 0.000 0.422 264 K N 2.562 122.973 120.400 0.018 0.000 2.207 264 K HA 0.315 4.637 4.320 0.003 0.000 0.255 264 K C -0.840 175.781 176.600 0.034 0.000 0.941 264 K CA -0.519 55.786 56.287 0.030 0.000 0.825 264 K CB 1.932 34.448 32.500 0.026 0.000 1.119 264 K HN 0.746 nan 8.250 nan 0.000 0.430 265 T N 0.857 115.440 114.554 0.048 0.000 2.631 265 T HA 0.475 4.827 4.350 0.003 0.000 0.261 265 T C -1.692 173.039 174.700 0.051 0.000 1.109 265 T CA -0.409 61.718 62.100 0.045 0.000 1.180 265 T CB 0.893 69.790 68.868 0.048 0.000 1.756 265 T HN 0.242 nan 8.240 nan 0.000 0.443 266 V N 1.668 121.613 119.914 0.051 0.000 2.888 266 V HA 0.473 4.595 4.120 0.003 0.000 0.309 266 V C 0.533 176.657 176.094 0.049 0.000 1.114 266 V CA -0.778 61.547 62.300 0.041 0.000 0.940 266 V CB 2.061 33.897 31.823 0.022 0.000 1.021 266 V HN 0.729 nan 8.190 nan 0.000 0.426 267 V N 0.992 120.924 119.914 0.031 0.000 3.413 267 V HA -0.005 4.117 4.120 0.003 0.000 0.344 267 V C 1.579 177.680 176.094 0.010 0.000 1.225 267 V CA 0.693 63.010 62.300 0.029 0.000 1.324 267 V CB -0.941 30.864 31.823 -0.029 0.000 1.161 267 V HN 1.088 nan 8.190 nan 0.000 0.432 268 T N -0.330 114.231 114.554 0.013 0.000 4.750 268 T HA 0.423 4.775 4.350 0.003 0.000 0.216 268 T C 0.613 175.320 174.700 0.012 0.000 0.791 268 T CA 0.620 62.724 62.100 0.006 0.000 1.057 268 T CB -0.707 68.166 68.868 0.008 0.000 1.433 268 T HN 0.871 nan 8.240 nan 0.000 1.019 269 G N -0.040 108.767 108.800 0.011 0.000 1.834 269 G HA2 0.386 4.348 3.960 0.003 0.000 0.247 269 G HA3 0.386 4.348 3.960 0.003 0.000 0.247 269 G C -0.813 174.099 174.900 0.018 0.000 1.691 269 G CA -0.750 44.359 45.100 0.014 0.000 0.922 269 G HN 0.474 nan 8.290 nan 0.000 0.682 270 V N 2.944 122.861 119.914 0.005 0.000 2.864 270 V HA 0.201 4.322 4.120 0.003 0.000 0.378 270 V C 1.097 177.187 176.094 -0.008 0.000 1.346 270 V CA -0.341 61.961 62.300 0.003 0.000 1.328 270 V CB 0.048 31.861 31.823 -0.016 0.000 1.361 270 V HN 0.786 nan 8.190 nan 0.000 0.641 271 E N 1.190 121.385 120.200 -0.008 0.000 4.421 271 E HA 0.112 4.463 4.350 0.003 0.000 0.565 271 E C 0.286 176.862 176.600 -0.039 0.000 1.516 271 E CA 0.745 57.133 56.400 -0.020 0.000 3.748 271 E CB 0.163 29.849 29.700 -0.022 0.000 1.150 271 E HN 0.332 nan 8.360 nan 0.000 0.387 272 M N -0.601 118.967 119.600 -0.053 0.000 2.574 272 M HA 0.052 4.534 4.480 0.003 0.000 0.144 272 M C -1.717 174.553 176.300 -0.050 0.000 0.849 272 M CA 0.209 55.432 55.300 -0.128 0.000 0.688 272 M CB -0.602 31.915 32.600 -0.138 0.000 2.592 272 M HN 0.620 nan 8.290 nan 0.000 0.383 273 H N 3.293 122.351 119.070 -0.021 0.000 2.921 273 H HA -0.169 4.389 4.556 0.003 0.000 0.281 273 H C 0.611 175.929 175.328 -0.017 0.000 1.165 273 H CA 1.667 57.709 56.048 -0.011 0.000 1.151 273 H CB -0.900 28.870 29.762 0.013 0.000 1.311 273 H HN 0.924 nan 8.280 nan 0.000 0.361 274 R N -1.582 118.955 120.500 0.063 0.000 3.919 274 R HA -0.176 4.165 4.340 0.003 0.000 0.412 274 R C -0.441 175.872 176.300 0.021 0.000 1.102 274 R CA 1.545 57.657 56.100 0.019 0.000 1.082 274 R CB -1.013 29.296 30.300 0.015 0.000 1.671 274 R HN 0.394 nan 8.270 nan 0.000 0.540 275 K N 1.066 121.488 120.400 0.036 0.000 2.606 275 K HA 0.210 4.531 4.320 0.003 0.000 0.196 275 K C -0.404 176.199 176.600 0.005 0.000 1.048 275 K CA -0.448 55.853 56.287 0.023 0.000 1.017 275 K CB 1.534 34.059 32.500 0.042 0.000 1.413 275 K HN -0.055 nan 8.250 nan 0.000 0.568 276 T N 1.987 116.537 114.554 -0.006 0.000 2.704 276 T HA -0.158 4.194 4.350 0.003 0.000 0.251 276 T C -0.068 174.622 174.700 -0.017 0.000 1.019 276 T CA 0.630 62.722 62.100 -0.014 0.000 1.146 276 T CB 0.066 68.926 68.868 -0.013 0.000 1.043 276 T HN 0.262 nan 8.240 nan 0.000 0.466 277 L N 2.294 123.502 121.223 -0.025 0.000 2.309 277 L HA 0.405 4.747 4.340 0.003 0.000 0.261 277 L C 1.071 177.924 176.870 -0.029 0.000 1.021 277 L CA -0.283 54.540 54.840 -0.028 0.000 0.823 277 L CB 1.800 43.836 42.059 -0.039 0.000 1.366 277 L HN 0.697 nan 8.230 nan 0.000 0.423 278 Q N 0.432 120.215 119.800 -0.029 0.000 1.965 278 Q HA -0.048 4.293 4.340 0.003 0.000 0.200 278 Q C -0.262 175.713 176.000 -0.041 0.000 0.981 278 Q CA 1.896 57.680 55.803 -0.031 0.000 0.834 278 Q CB 0.131 28.853 28.738 -0.028 0.000 0.900 278 Q HN 0.595 nan 8.270 nan 0.000 0.426 279 E N -0.120 120.055 120.200 -0.043 0.000 2.829 279 E HA 0.252 4.604 4.350 0.003 0.000 0.350 279 E C -0.782 175.792 176.600 -0.043 0.000 1.119 279 E CA -0.441 55.925 56.400 -0.056 0.000 0.764 279 E CB 0.300 29.962 29.700 -0.064 0.000 1.576 279 E HN 0.313 nan 8.360 nan 0.000 0.379 280 G N 2.827 111.604 108.800 -0.038 0.000 2.669 280 G HA2 0.149 4.110 3.960 0.003 0.000 0.227 280 G HA3 0.149 4.110 3.960 0.003 0.000 0.227 280 G C 0.351 175.244 174.900 -0.012 0.000 1.210 280 G CA 0.810 45.891 45.100 -0.032 0.000 0.855 280 G HN 0.615 nan 8.290 nan 0.000 0.551 281 I N -0.989 119.577 120.570 -0.007 0.000 3.660 281 I HA 0.864 5.036 4.170 0.003 0.000 0.287 281 I C 0.722 176.862 176.117 0.037 0.000 1.142 281 I CA -0.934 60.376 61.300 0.017 0.000 1.121 281 I CB 0.998 39.006 38.000 0.014 0.000 1.373 281 I HN 0.908 nan 8.210 nan 0.000 0.473 282 A N 1.140 123.987 122.820 0.046 0.000 2.600 282 A HA 0.328 4.650 4.320 0.003 0.000 0.244 282 A C 1.502 179.135 177.584 0.083 0.000 1.016 282 A CA 0.857 52.929 52.037 0.058 0.000 0.778 282 A CB -1.670 17.361 19.000 0.052 0.000 0.920 282 A HN 2.240 nan 8.150 nan 0.000 0.513 283 G N 2.253 111.103 108.800 0.083 0.000 2.243 283 G HA2 -0.274 3.687 3.960 0.003 0.000 0.276 283 G HA3 -0.274 3.687 3.960 0.003 0.000 0.276 283 G C 0.089 175.104 174.900 0.193 0.000 0.997 283 G CA 0.756 45.922 45.100 0.110 0.000 0.693 283 G HN 0.929 nan 8.290 nan 0.000 0.529 284 D N 0.599 121.081 120.400 0.137 0.000 2.325 284 D HA 0.082 4.724 4.640 0.003 0.000 0.251 284 D C 0.499 176.799 176.300 0.001 0.000 1.196 284 D CA -0.303 53.711 54.000 0.023 0.000 0.866 284 D CB 0.376 41.087 40.800 -0.148 0.000 1.101 284 D HN 0.154 nan 8.370 nan 0.000 0.476 285 N N 3.259 121.998 118.700 0.066 0.000 2.736 285 N HA -0.039 4.703 4.740 0.003 0.000 0.307 285 N C 0.539 175.969 175.510 -0.133 0.000 1.212 285 N CA -0.102 52.951 53.050 0.006 0.000 1.158 285 N CB 0.127 38.649 38.487 0.057 0.000 1.460 285 N HN 0.283 nan 8.380 nan 0.000 0.514 286 V N 1.298 121.165 119.914 -0.079 0.000 3.857 286 V HA 0.558 4.679 4.120 0.003 0.000 0.275 286 V C 0.665 176.739 176.094 -0.032 0.000 0.992 286 V CA 0.339 62.592 62.300 -0.078 0.000 0.998 286 V CB 0.787 32.604 31.823 -0.009 0.000 1.234 286 V HN 0.497 nan 8.190 nan 0.000 0.438 287 G N 1.850 110.653 108.800 0.004 0.000 2.167 287 G HA2 0.537 4.498 3.960 0.003 0.000 0.300 287 G HA3 0.537 4.498 3.960 0.003 0.000 0.300 287 G C -1.323 173.614 174.900 0.063 0.000 1.842 287 G CA -0.167 44.964 45.100 0.052 0.000 1.035 287 G HN 1.411 nan 8.290 nan 0.000 0.489 288 L N 0.361 121.643 121.223 0.099 0.000 2.334 288 L HA 0.866 5.207 4.340 0.003 0.000 0.273 288 L C -0.035 176.899 176.870 0.106 0.000 1.013 288 L CA -1.257 53.640 54.840 0.095 0.000 0.816 288 L CB 1.949 44.080 42.059 0.120 0.000 1.278 288 L HN 0.375 nan 8.230 nan 0.000 0.431 289 L N 2.362 123.632 121.223 0.079 0.000 2.431 289 L HA 0.676 5.018 4.340 0.003 0.000 0.260 289 L C -1.010 175.905 176.870 0.076 0.000 1.098 289 L CA -0.832 54.054 54.840 0.077 0.000 0.800 289 L CB 1.664 43.753 42.059 0.051 0.000 1.210 289 L HN 0.661 nan 8.230 nan 0.000 0.465 290 L N 2.182 123.447 121.223 0.068 0.000 2.513 290 L HA 0.420 4.761 4.340 0.003 0.000 0.261 290 L C -0.632 176.267 176.870 0.048 0.000 0.945 290 L CA -0.622 54.256 54.840 0.064 0.000 0.848 290 L CB 2.037 44.142 42.059 0.078 0.000 1.334 290 L HN 0.575 nan 8.230 nan 0.000 0.407 291 R N 1.900 122.423 120.500 0.039 0.000 2.309 291 R HA 0.389 4.731 4.340 0.003 0.000 0.331 291 R C 0.660 176.977 176.300 0.028 0.000 1.116 291 R CA 1.061 57.178 56.100 0.030 0.000 0.970 291 R CB 0.084 30.398 30.300 0.023 0.000 1.024 291 R HN 0.951 nan 8.270 nan 0.000 0.472 292 G N 2.482 111.298 108.800 0.027 0.000 2.138 292 G HA2 -0.226 3.736 3.960 0.003 0.000 0.193 292 G HA3 -0.226 3.736 3.960 0.003 0.000 0.193 292 G C -0.415 174.499 174.900 0.024 0.000 0.998 292 G CA -0.044 45.070 45.100 0.023 0.000 0.668 292 G HN 0.741 nan 8.290 nan 0.000 0.516 293 V N -0.986 118.945 119.914 0.029 0.000 2.516 293 V HA 0.820 4.942 4.120 0.003 0.000 0.271 293 V C 0.547 176.660 176.094 0.031 0.000 0.992 293 V CA 0.027 62.343 62.300 0.027 0.000 0.857 293 V CB 0.296 32.136 31.823 0.030 0.000 1.047 293 V HN 1.236 nan 8.190 nan 0.000 0.455 294 S N 5.088 120.804 115.700 0.027 0.000 2.562 294 S HA 0.320 4.792 4.470 0.003 0.000 0.256 294 S C 1.410 176.027 174.600 0.027 0.000 1.248 294 S CA 0.146 58.365 58.200 0.032 0.000 0.988 294 S CB 0.355 63.572 63.200 0.027 0.000 1.035 294 S HN 0.893 nan 8.310 nan 0.000 0.548 295 R N 0.581 121.098 120.500 0.028 0.000 2.075 295 R HA 0.044 4.386 4.340 0.003 0.000 0.232 295 R C 1.513 177.813 176.300 0.000 0.000 1.126 295 R CA 1.162 57.269 56.100 0.011 0.000 0.963 295 R CB -0.738 29.570 30.300 0.013 0.000 0.858 295 R HN 0.565 nan 8.270 nan 0.000 0.435 296 E N 1.055 121.259 120.200 0.006 0.000 2.526 296 E HA -0.150 4.202 4.350 0.003 0.000 0.205 296 E C 0.184 176.784 176.600 0.000 0.000 1.104 296 E CA 0.929 57.330 56.400 0.002 0.000 0.899 296 E CB 0.157 29.861 29.700 0.006 0.000 0.838 296 E HN 0.525 nan 8.360 nan 0.000 0.564 297 E N -0.697 119.504 120.200 0.002 0.000 2.715 297 E HA 0.140 4.492 4.350 0.003 0.000 0.224 297 E C -0.815 175.783 176.600 -0.004 0.000 0.962 297 E CA -0.109 56.291 56.400 0.001 0.000 1.145 297 E CB 1.824 31.529 29.700 0.009 0.000 1.083 297 E HN -0.093 nan 8.360 nan 0.000 0.506 298 V N 1.643 121.551 119.914 -0.010 0.000 2.839 298 V HA 0.230 4.351 4.120 0.003 0.000 0.284 298 V C -2.116 173.957 176.094 -0.036 0.000 1.397 298 V CA -0.547 61.741 62.300 -0.021 0.000 0.938 298 V CB 1.528 33.342 31.823 -0.016 0.000 1.112 298 V HN 0.233 nan 8.190 nan 0.000 0.443 299 E N 5.893 126.069 120.200 -0.041 0.000 2.312 299 E HA 0.556 4.908 4.350 0.003 0.000 0.267 299 E C -0.248 176.320 176.600 -0.053 0.000 0.894 299 E CA -1.148 55.221 56.400 -0.052 0.000 0.773 299 E CB 1.982 31.657 29.700 -0.043 0.000 1.241 299 E HN 0.804 nan 8.360 nan 0.000 0.432 300 R N 1.062 121.523 120.500 -0.066 0.000 2.504 300 R HA -0.024 4.318 4.340 0.003 0.000 0.302 300 R C 0.361 176.642 176.300 -0.033 0.000 0.893 300 R CA 1.874 57.942 56.100 -0.054 0.000 1.138 300 R CB -0.559 29.707 30.300 -0.056 0.000 0.880 300 R HN 0.929 nan 8.270 nan 0.000 0.415 301 G N 2.767 111.554 108.800 -0.021 0.000 3.532 301 G HA2 -0.234 3.728 3.960 0.003 0.000 0.196 301 G HA3 -0.234 3.728 3.960 0.003 0.000 0.196 301 G C -0.445 174.451 174.900 -0.006 0.000 2.074 301 G CA -0.071 45.026 45.100 -0.005 0.000 1.323 301 G HN 0.622 nan 8.290 nan 0.000 0.439 302 Q N 0.345 120.132 119.800 -0.022 0.000 3.138 302 Q HA 0.384 4.726 4.340 0.003 0.000 0.212 302 Q C 0.466 176.434 176.000 -0.054 0.000 1.175 302 Q CA 1.163 56.947 55.803 -0.032 0.000 1.180 302 Q CB 0.408 29.120 28.738 -0.044 0.000 1.378 302 Q HN 1.289 nan 8.270 nan 0.000 0.667 303 V N -1.709 118.157 119.914 -0.080 0.000 2.380 303 V HA 0.393 4.515 4.120 0.003 0.000 0.286 303 V C -0.580 175.383 176.094 -0.217 0.000 1.015 303 V CA -0.808 61.412 62.300 -0.133 0.000 0.834 303 V CB 0.711 32.470 31.823 -0.107 0.000 1.009 303 V HN 0.570 nan 8.190 nan 0.000 0.428 304 L N 4.548 125.577 121.223 -0.324 0.000 2.562 304 L HA 0.564 4.906 4.340 0.003 0.000 0.271 304 L C 0.662 177.027 176.870 -0.842 0.000 1.167 304 L CA 0.645 55.182 54.840 -0.505 0.000 0.917 304 L CB 0.653 42.372 42.059 -0.568 0.000 1.187 304 L HN 0.984 nan 8.230 nan 0.000 0.482 305 A N 4.067 126.604 122.820 -0.471 0.000 2.466 305 A HA 0.495 4.816 4.320 0.003 0.000 0.284 305 A C -0.560 177.072 177.584 0.079 0.000 1.049 305 A CA -1.116 50.774 52.037 -0.245 0.000 0.760 305 A CB 1.148 20.069 19.000 -0.131 0.000 1.274 305 A HN 0.668 nan 8.150 nan 0.000 0.412 306 K N 2.081 122.714 120.400 0.388 0.000 2.620 306 K HA 0.091 4.413 4.320 0.003 0.000 0.278 306 K C -2.697 173.983 176.600 0.134 0.000 0.967 306 K CA -0.085 56.378 56.287 0.294 0.000 1.017 306 K CB -0.864 31.778 32.500 0.236 0.000 0.853 306 K HN 0.286 nan 8.250 nan 0.000 0.504 307 P HA 0.004 nan 4.420 nan 0.000 0.256 307 P C 0.527 177.851 177.300 0.041 0.000 1.189 307 P CA 1.457 64.588 63.100 0.052 0.000 0.808 307 P CB 0.151 31.875 31.700 0.041 0.000 0.793 308 G N 1.682 110.501 108.800 0.031 0.000 2.296 308 G HA2 -0.175 3.786 3.960 0.003 0.000 0.188 308 G HA3 -0.175 3.786 3.960 0.003 0.000 0.188 308 G C 0.567 175.482 174.900 0.025 0.000 1.000 308 G CA -0.377 44.738 45.100 0.025 0.000 0.672 308 G HN 0.500 nan 8.290 nan 0.000 0.483 309 S N 0.781 116.499 115.700 0.031 0.000 2.589 309 S HA 0.494 4.965 4.470 0.003 0.000 0.265 309 S C 1.205 175.813 174.600 0.013 0.000 1.342 309 S CA 0.006 58.221 58.200 0.025 0.000 1.005 309 S CB 0.227 63.444 63.200 0.029 0.000 0.909 309 S HN 1.241 nan 8.310 nan 0.000 0.555 310 I N 1.564 122.140 120.570 0.010 0.000 3.252 310 I HA -0.056 4.115 4.170 0.003 0.000 0.331 310 I C 0.696 176.833 176.117 0.035 0.000 1.237 310 I CA -0.527 60.785 61.300 0.021 0.000 1.436 310 I CB -1.187 36.811 38.000 -0.003 0.000 1.338 310 I HN 0.529 nan 8.210 nan 0.000 0.512 311 T N 5.780 120.374 114.554 0.067 0.000 2.716 311 T HA 0.206 4.557 4.350 0.003 0.000 0.335 311 T C -2.038 172.649 174.700 -0.022 0.000 1.081 311 T CA -0.780 61.324 62.100 0.006 0.000 1.073 311 T CB -0.021 68.817 68.868 -0.049 0.000 0.993 311 T HN 0.684 nan 8.240 nan 0.000 0.547 312 P HA 0.485 nan 4.420 nan 0.000 0.292 312 P C -1.344 175.671 177.300 -0.475 0.000 1.283 312 P CA -0.498 62.502 63.100 -0.167 0.000 0.835 312 P CB 0.751 32.381 31.700 -0.116 0.000 1.017 313 H N -0.298 118.783 119.070 0.018 0.000 2.961 313 H HA 0.432 4.990 4.556 0.004 0.000 0.371 313 H C 0.618 175.985 175.328 0.067 0.000 1.190 313 H CA -0.343 55.730 56.048 0.042 0.000 1.138 313 H CB 1.805 31.595 29.762 0.046 0.000 1.816 313 H HN 0.183 nan 8.280 nan 0.000 0.551 314 T N 0.066 114.733 114.554 0.189 0.000 3.056 314 T HA 0.153 4.505 4.350 0.003 0.000 0.243 314 T C 0.670 175.465 174.700 0.159 0.000 0.995 314 T CA 0.274 62.451 62.100 0.127 0.000 1.091 314 T CB 0.380 69.288 68.868 0.066 0.000 0.990 314 T HN 0.282 nan 8.240 nan 0.000 0.464 315 K N 0.840 121.348 120.400 0.180 0.000 2.918 315 K HA 0.626 4.947 4.320 0.003 0.000 0.318 315 K C -0.472 176.317 176.600 0.314 0.000 0.995 315 K CA -0.582 55.789 56.287 0.141 0.000 1.187 315 K CB 0.324 32.883 32.500 0.100 0.000 1.413 315 K HN 0.303 nan 8.250 nan 0.000 0.556 316 F N -1.815 118.139 119.950 0.006 0.000 2.192 316 F HA 0.024 4.552 4.527 0.003 0.000 0.318 316 F C -1.757 174.043 175.800 -0.000 0.000 0.996 316 F CA -1.042 56.947 58.000 -0.018 0.000 0.909 316 F CB -0.113 38.861 39.000 -0.043 0.000 4.114 316 F HN 0.541 nan 8.300 nan 0.000 0.147 317 E N 1.639 122.087 120.200 0.413 0.000 2.355 317 E HA 0.932 5.283 4.350 0.003 0.000 0.261 317 E C -1.378 175.460 176.600 0.397 0.000 0.943 317 E CA -0.755 55.749 56.400 0.173 0.000 0.806 317 E CB 2.355 32.126 29.700 0.119 0.000 1.286 317 E HN 1.557 nan 8.360 nan 0.000 0.424 318 A N 0.814 123.721 122.820 0.145 0.000 2.590 318 A HA 0.446 4.768 4.320 0.003 0.000 0.294 318 A C -1.457 176.090 177.584 -0.062 0.000 1.046 318 A CA -0.476 51.664 52.037 0.171 0.000 0.684 318 A CB 1.535 20.906 19.000 0.618 0.000 1.279 318 A HN 0.327 nan 8.150 nan 0.000 0.415 319 S N 0.645 116.298 115.700 -0.079 0.000 2.429 319 S HA 0.681 5.153 4.470 0.003 0.000 0.302 319 S C -0.562 173.983 174.600 -0.092 0.000 1.115 319 S CA -0.336 57.813 58.200 -0.085 0.000 1.095 319 S CB 0.328 63.497 63.200 -0.053 0.000 0.987 319 S HN 1.300 nan 8.310 nan 0.000 0.474 320 V N 5.183 125.064 119.914 -0.055 0.000 2.914 320 V HA 0.525 4.646 4.120 0.003 0.000 0.314 320 V C -1.239 174.964 176.094 0.181 0.000 1.084 320 V CA -0.929 61.409 62.300 0.063 0.000 0.963 320 V CB 1.814 33.660 31.823 0.040 0.000 1.025 320 V HN 0.863 nan 8.190 nan 0.000 0.432 321 Y N 3.756 124.125 120.300 0.115 0.000 2.338 321 Y HA 0.711 5.263 4.550 0.003 0.000 0.328 321 Y C -0.856 175.139 175.900 0.159 0.000 0.965 321 Y CA -1.060 57.107 58.100 0.111 0.000 1.208 321 Y CB 1.212 39.709 38.460 0.061 0.000 1.132 321 Y HN 0.503 nan 8.280 nan 0.000 0.469 322 I N 7.119 127.341 120.570 -0.580 0.000 2.352 322 I HA 0.181 4.353 4.170 0.003 0.000 0.290 322 I C -0.438 175.179 176.117 -0.834 0.000 1.036 322 I CA -0.380 60.692 61.300 -0.379 0.000 1.336 322 I CB 0.557 38.528 38.000 -0.048 0.000 1.407 322 I HN 0.519 nan 8.210 nan 0.000 0.497 323 L N 6.639 127.641 121.223 -0.368 0.000 2.461 323 L HA 0.164 4.506 4.340 0.003 0.000 0.272 323 L C 0.837 177.670 176.870 -0.062 0.000 1.197 323 L CA 0.148 54.937 54.840 -0.085 0.000 0.836 323 L CB -0.208 41.937 42.059 0.143 0.000 1.105 323 L HN 0.495 nan 8.230 nan 0.000 0.477 324 K N 1.526 121.949 120.400 0.039 0.000 2.149 324 K HA 0.071 4.393 4.320 0.003 0.000 0.245 324 K C 0.940 177.565 176.600 0.042 0.000 1.024 324 K CA -0.548 55.758 56.287 0.032 0.000 0.899 324 K CB 0.582 33.120 32.500 0.064 0.000 1.038 324 K HN 0.482 nan 8.250 nan 0.000 0.496 325 K N 1.682 122.107 120.400 0.042 0.000 2.147 325 K HA -0.236 4.085 4.320 0.003 0.000 0.205 325 K C 1.751 178.374 176.600 0.039 0.000 1.049 325 K CA 1.819 58.142 56.287 0.059 0.000 0.936 325 K CB 0.065 32.613 32.500 0.080 0.000 0.722 325 K HN 0.646 nan 8.250 nan 0.000 0.446 326 E N 0.740 120.955 120.200 0.025 0.000 2.273 326 E HA -0.202 4.150 4.350 0.003 0.000 0.198 326 E C 0.364 176.956 176.600 -0.013 0.000 1.002 326 E CA 1.375 57.775 56.400 -0.001 0.000 0.828 326 E CB 0.135 29.834 29.700 -0.002 0.000 0.747 326 E HN 0.492 nan 8.360 nan 0.000 0.491 327 E N -1.414 118.800 120.200 0.022 0.000 2.499 327 E HA 0.199 4.551 4.350 0.003 0.000 0.199 327 E C 0.594 177.227 176.600 0.056 0.000 1.016 327 E CA 0.244 56.659 56.400 0.025 0.000 0.933 327 E CB 1.106 30.852 29.700 0.076 0.000 1.050 327 E HN 0.378 nan 8.360 nan 0.000 0.462 328 G N 1.004 109.838 108.800 0.057 0.000 2.157 328 G HA2 -0.261 3.701 3.960 0.003 0.000 0.248 328 G HA3 -0.261 3.701 3.960 0.003 0.000 0.248 328 G C 0.614 175.559 174.900 0.075 0.000 0.979 328 G CA -0.227 44.920 45.100 0.078 0.000 0.650 328 G HN 0.497 nan 8.290 nan 0.000 0.529 329 G N -0.177 108.665 108.800 0.070 0.000 2.516 329 G HA2 0.622 4.583 3.960 0.003 0.000 0.276 329 G HA3 0.622 4.583 3.960 0.003 0.000 0.276 329 G C 0.590 175.528 174.900 0.063 0.000 1.390 329 G CA -0.118 45.019 45.100 0.062 0.000 1.050 329 G HN 0.893 nan 8.290 nan 0.000 0.519 330 R N -1.484 119.041 120.500 0.042 0.000 2.583 330 R HA 0.328 4.670 4.340 0.003 0.000 0.268 330 R C 0.607 176.904 176.300 -0.006 0.000 1.101 330 R CA -0.354 55.746 56.100 -0.000 0.000 1.180 330 R CB 0.399 30.662 30.300 -0.061 0.000 1.128 330 R HN 0.781 nan 8.270 nan 0.000 0.568 331 H N -1.612 117.452 119.070 -0.010 0.000 2.755 331 H HA 0.131 4.689 4.556 0.003 0.000 0.273 331 H C -0.512 174.789 175.328 -0.044 0.000 1.055 331 H CA -0.076 55.958 56.048 -0.024 0.000 1.191 331 H CB 0.490 30.241 29.762 -0.018 0.000 1.536 331 H HN 0.636 nan 8.280 nan 0.000 0.529 332 T N -0.872 113.400 114.554 -0.470 0.000 2.841 332 T HA 0.587 4.939 4.350 0.003 0.000 0.283 332 T C 0.737 175.263 174.700 -0.291 0.000 1.000 332 T CA -0.364 61.547 62.100 -0.315 0.000 0.977 332 T CB 2.498 71.161 68.868 -0.343 0.000 0.979 332 T HN 0.309 nan 8.240 nan 0.000 0.446 333 G N 1.470 110.073 108.800 -0.328 0.000 2.631 333 G HA2 0.556 4.517 3.960 0.003 0.000 0.271 333 G HA3 0.556 4.517 3.960 0.003 0.000 0.271 333 G C -0.667 173.816 174.900 -0.695 0.000 1.302 333 G CA -0.647 44.133 45.100 -0.534 0.000 1.002 333 G HN 1.000 nan 8.290 nan 0.000 0.519 334 F N -2.943 116.465 119.950 -0.903 0.000 2.711 334 F HA 0.799 5.328 4.527 0.003 0.000 0.313 334 F C -1.403 173.682 175.800 -1.192 0.000 1.141 334 F CA -2.178 55.139 58.000 -1.139 0.000 0.941 334 F CB 1.141 39.533 39.000 -1.014 0.000 1.349 334 F HN 0.415 nan 8.300 nan 0.000 0.464 335 F N -1.704 118.278 119.950 0.053 0.000 2.790 335 F HA 0.717 5.246 4.527 0.003 0.000 0.337 335 F C 0.222 176.089 175.800 0.111 0.000 1.163 335 F CA -1.930 56.076 58.000 0.009 0.000 0.997 335 F CB 0.078 39.041 39.000 -0.063 0.000 1.437 335 F HN 0.566 nan 8.300 nan 0.000 0.512 336 T N 0.909 115.637 114.554 0.290 0.000 2.923 336 T HA 0.328 4.680 4.350 0.003 0.000 0.320 336 T C 1.008 175.818 174.700 0.183 0.000 1.074 336 T CA 1.963 64.169 62.100 0.175 0.000 1.131 336 T CB -0.247 68.683 68.868 0.102 0.000 1.058 336 T HN 1.366 nan 8.240 nan 0.000 0.535 337 G N 1.296 110.181 108.800 0.142 0.000 2.195 337 G HA2 -0.243 3.719 3.960 0.003 0.000 0.224 337 G HA3 -0.243 3.719 3.960 0.003 0.000 0.224 337 G C -0.060 174.938 174.900 0.163 0.000 0.990 337 G CA -0.180 44.992 45.100 0.120 0.000 0.639 337 G HN 0.775 nan 8.290 nan 0.000 0.514 338 Y N 3.429 123.725 120.300 -0.007 0.000 2.496 338 Y HA 0.537 5.089 4.550 0.003 0.000 0.334 338 Y C 0.919 176.736 175.900 -0.140 0.000 1.080 338 Y CA -1.019 57.014 58.100 -0.112 0.000 1.355 338 Y CB 0.327 38.635 38.460 -0.253 0.000 1.193 338 Y HN 0.226 nan 8.280 nan 0.000 0.523 339 R N 8.049 128.432 120.500 -0.195 0.000 2.664 339 R HA 0.292 4.633 4.340 0.003 0.000 0.281 339 R C -2.869 173.112 176.300 -0.532 0.000 1.383 339 R CA -1.639 54.281 56.100 -0.300 0.000 1.563 339 R CB 0.704 30.932 30.300 -0.120 0.000 1.131 339 R HN 0.449 nan 8.270 nan 0.000 0.599 340 P HA 0.104 nan 4.420 nan 0.000 0.298 340 P C -0.742 176.073 177.300 -0.809 0.000 1.314 340 P CA -0.648 61.903 63.100 -0.915 0.000 0.854 340 P CB 1.460 32.397 31.700 -1.273 0.000 1.019 341 Q N 2.716 122.176 119.800 -0.567 0.000 2.352 341 Q HA 0.269 4.610 4.340 0.003 0.000 0.260 341 Q C -0.822 174.775 176.000 -0.671 0.000 0.976 341 Q CA 0.184 55.667 55.803 -0.533 0.000 0.881 341 Q CB -0.061 28.385 28.738 -0.486 0.000 1.235 341 Q HN 0.335 nan 8.270 nan 0.000 0.419 342 F N 1.433 121.073 119.950 -0.516 0.000 2.421 342 F HA 0.327 4.856 4.527 0.003 0.000 0.337 342 F C -0.431 175.011 175.800 -0.597 0.000 1.105 342 F CA -0.918 56.774 58.000 -0.513 0.000 1.049 342 F CB 0.881 39.438 39.000 -0.738 0.000 1.139 342 F HN 0.353 nan 8.300 nan 0.000 0.479 343 Y N 2.875 123.131 120.300 -0.073 0.000 2.328 343 Y HA 0.407 4.958 4.550 0.003 0.000 0.337 343 Y C -0.448 175.631 175.900 0.298 0.000 1.008 343 Y CA -0.875 57.242 58.100 0.028 0.000 1.129 343 Y CB 0.741 39.250 38.460 0.081 0.000 1.185 343 Y HN 0.453 nan 8.280 nan 0.000 0.476 344 F N 5.376 125.436 119.950 0.183 0.000 2.552 344 F HA 0.271 4.800 4.527 0.002 0.000 0.369 344 F C 0.591 176.447 175.800 0.093 0.000 1.112 344 F CA -1.130 56.943 58.000 0.122 0.000 1.129 344 F CB 0.837 39.862 39.000 0.042 0.000 1.360 344 F HN 0.685 nan 8.300 nan 0.000 0.473 345 R N -1.225 119.441 120.500 0.277 0.000 3.374 345 R HA -0.367 3.975 4.340 0.003 0.000 0.294 345 R C 1.414 177.798 176.300 0.140 0.000 0.751 345 R CA 2.061 58.254 56.100 0.156 0.000 1.019 345 R CB -1.817 28.537 30.300 0.090 0.000 0.685 345 R HN 0.500 nan 8.270 nan 0.000 0.480 346 T N -0.148 114.474 114.554 0.113 0.000 2.577 346 T HA -0.045 4.306 4.350 0.003 0.000 0.241 346 T C 1.097 175.851 174.700 0.090 0.000 1.163 346 T CA 1.809 63.956 62.100 0.079 0.000 1.401 346 T CB -0.258 68.636 68.868 0.044 0.000 0.956 346 T HN 0.516 nan 8.240 nan 0.000 0.397 347 T N 1.329 115.924 114.554 0.067 0.000 2.770 347 T HA 0.397 4.748 4.350 0.003 0.000 0.281 347 T C -1.112 173.589 174.700 0.001 0.000 0.981 347 T CA -0.395 61.721 62.100 0.026 0.000 0.955 347 T CB 0.350 69.212 68.868 -0.010 0.000 1.060 347 T HN 0.735 nan 8.240 nan 0.000 0.531 348 D N 0.603 120.925 120.400 -0.129 0.000 2.787 348 D HA 0.456 5.097 4.640 0.003 0.000 0.246 348 D C -0.948 175.149 176.300 -0.338 0.000 1.150 348 D CA -0.666 53.111 54.000 -0.371 0.000 0.864 348 D CB 1.282 41.611 40.800 -0.785 0.000 1.481 348 D HN 0.410 nan 8.370 nan 0.000 0.509 349 V N -0.561 119.146 119.914 -0.344 0.000 2.588 349 V HA 0.585 4.707 4.120 0.003 0.000 0.304 349 V C 0.366 176.361 176.094 -0.166 0.000 1.042 349 V CA -0.819 61.343 62.300 -0.231 0.000 0.877 349 V CB 1.284 33.007 31.823 -0.168 0.000 0.996 349 V HN 0.570 nan 8.190 nan 0.000 0.425 350 T N 3.585 118.048 114.554 -0.152 0.000 2.916 350 T HA 0.539 4.891 4.350 0.003 0.000 0.303 350 T C 0.512 175.223 174.700 0.019 0.000 1.025 350 T CA 0.817 62.842 62.100 -0.125 0.000 1.142 350 T CB 0.824 69.604 68.868 -0.147 0.000 0.947 350 T HN 1.321 nan 8.240 nan 0.000 0.544 351 G N 0.801 109.703 108.800 0.171 0.000 2.571 351 G HA2 0.530 4.492 3.960 0.003 0.000 0.304 351 G HA3 0.530 4.492 3.960 0.003 0.000 0.304 351 G C -0.950 174.058 174.900 0.180 0.000 1.314 351 G CA -0.620 44.644 45.100 0.273 0.000 0.975 351 G HN 0.637 nan 8.290 nan 0.000 0.485 352 V N 2.547 122.502 119.914 0.069 0.000 2.299 352 V HA 0.122 4.244 4.120 0.003 0.000 0.255 352 V C 0.685 176.814 176.094 0.058 0.000 1.100 352 V CA -0.479 61.842 62.300 0.034 0.000 0.938 352 V CB 0.622 32.454 31.823 0.016 0.000 1.139 352 V HN 0.513 nan 8.190 nan 0.000 0.490 353 V N 6.801 126.766 119.914 0.085 0.000 2.694 353 V HA 0.121 4.242 4.120 0.003 0.000 0.306 353 V C 0.713 176.849 176.094 0.069 0.000 1.054 353 V CA 0.365 62.733 62.300 0.113 0.000 1.161 353 V CB 0.370 32.223 31.823 0.051 0.000 0.916 353 V HN 0.790 nan 8.190 nan 0.000 0.490 354 R N 4.924 125.469 120.500 0.074 0.000 2.472 354 R HA 0.428 4.770 4.340 0.003 0.000 0.294 354 R C -0.853 175.490 176.300 0.071 0.000 1.243 354 R CA -0.700 55.435 56.100 0.058 0.000 1.023 354 R CB 1.163 31.491 30.300 0.046 0.000 1.157 354 R HN 0.590 nan 8.270 nan 0.000 0.530 355 L N 3.423 124.659 121.223 0.022 0.000 2.503 355 L HA 0.044 4.385 4.340 0.003 0.000 0.287 355 L C -1.763 175.159 176.870 0.088 0.000 1.252 355 L CA -1.155 53.700 54.840 0.026 0.000 0.835 355 L CB 0.034 42.083 42.059 -0.017 0.000 1.099 355 L HN 0.177 nan 8.230 nan 0.000 0.516 356 P HA 0.026 nan 4.420 nan 0.000 0.269 356 P C -0.759 176.581 177.300 0.067 0.000 1.215 356 P CA -0.309 62.854 63.100 0.105 0.000 0.780 356 P CB 0.371 32.146 31.700 0.125 0.000 0.898 357 Q N 0.622 120.454 119.800 0.053 0.000 2.362 357 Q HA 0.158 4.500 4.340 0.003 0.000 0.210 357 Q C 1.301 177.321 176.000 0.033 0.000 0.924 357 Q CA 0.867 56.692 55.803 0.037 0.000 0.982 357 Q CB -0.925 27.832 28.738 0.031 0.000 1.028 357 Q HN 0.688 nan 8.270 nan 0.000 0.482 358 G N -1.100 107.723 108.800 0.039 0.000 2.714 358 G HA2 0.144 4.106 3.960 0.003 0.000 0.204 358 G HA3 0.144 4.106 3.960 0.003 0.000 0.204 358 G C 0.111 175.028 174.900 0.028 0.000 1.197 358 G CA 0.274 45.394 45.100 0.032 0.000 0.642 358 G HN 0.321 nan 8.290 nan 0.000 0.849 359 V N -0.283 119.652 119.914 0.036 0.000 2.881 359 V HA 0.670 4.792 4.120 0.003 0.000 0.303 359 V C 0.694 176.799 176.094 0.019 0.000 1.070 359 V CA 0.396 62.709 62.300 0.022 0.000 1.074 359 V CB 1.851 33.686 31.823 0.020 0.000 1.012 359 V HN 0.328 nan 8.190 nan 0.000 0.482 360 E N 2.116 122.326 120.200 0.016 0.000 2.367 360 E HA 0.378 4.730 4.350 0.003 0.000 0.204 360 E C 0.461 177.145 176.600 0.140 0.000 0.840 360 E CA 0.227 56.658 56.400 0.053 0.000 1.051 360 E CB 0.643 30.364 29.700 0.035 0.000 1.051 360 E HN 0.853 nan 8.360 nan 0.000 0.509 361 M N 1.333 120.953 119.600 0.033 0.000 2.150 361 M HA 0.316 4.798 4.480 0.003 0.000 0.255 361 M C -1.652 174.417 176.300 -0.385 0.000 0.963 361 M CA -0.605 54.636 55.300 -0.098 0.000 1.033 361 M CB 1.327 33.971 32.600 0.073 0.000 2.007 361 M HN -0.255 nan 8.290 nan 0.000 0.462 362 V N 5.554 125.056 119.914 -0.687 0.000 2.740 362 V HA 0.275 4.397 4.120 0.003 0.000 0.303 362 V C 0.438 176.045 176.094 -0.811 0.000 1.054 362 V CA 0.144 61.966 62.300 -0.796 0.000 1.106 362 V CB 0.803 31.897 31.823 -1.214 0.000 0.957 362 V HN 0.820 nan 8.190 nan 0.000 0.486 363 M N 4.612 123.934 119.600 -0.463 0.000 2.644 363 M HA 0.494 4.975 4.480 0.003 0.000 0.304 363 M C -2.852 173.322 176.300 -0.210 0.000 1.215 363 M CA -2.565 52.540 55.300 -0.325 0.000 0.871 363 M CB 1.719 34.193 32.600 -0.210 0.000 1.740 363 M HN 0.241 nan 8.290 nan 0.000 0.464 364 P HA 0.196 nan 4.420 nan 0.000 0.265 364 P C 0.816 178.064 177.300 -0.087 0.000 1.193 364 P CA 1.381 64.425 63.100 -0.094 0.000 0.765 364 P CB 0.525 32.195 31.700 -0.050 0.000 0.823 365 G N 2.616 111.348 108.800 -0.114 0.000 2.454 365 G HA2 -0.218 3.744 3.960 0.003 0.000 0.225 365 G HA3 -0.218 3.744 3.960 0.003 0.000 0.225 365 G C -0.129 174.737 174.900 -0.056 0.000 1.138 365 G CA -0.149 44.929 45.100 -0.036 0.000 0.667 365 G HN 0.531 nan 8.290 nan 0.000 0.512 366 D N 1.074 121.419 120.400 -0.092 0.000 2.506 366 D HA 0.367 5.009 4.640 0.003 0.000 0.234 366 D C 0.372 176.641 176.300 -0.051 0.000 1.143 366 D CA 0.566 54.533 54.000 -0.054 0.000 0.871 366 D CB 0.402 41.151 40.800 -0.085 0.000 1.190 366 D HN 0.561 nan 8.370 nan 0.000 0.459 367 N N 0.809 119.553 118.700 0.073 0.000 2.399 367 N HA 0.497 5.239 4.740 0.003 0.000 0.280 367 N C -1.265 174.326 175.510 0.134 0.000 1.008 367 N CA -0.585 52.565 53.050 0.166 0.000 0.894 367 N CB 1.194 39.848 38.487 0.278 0.000 1.273 367 N HN 0.140 nan 8.380 nan 0.000 0.486 368 V N 2.075 122.088 119.914 0.165 0.000 3.109 368 V HA 0.642 4.764 4.120 0.003 0.000 0.311 368 V C -0.885 175.300 176.094 0.153 0.000 1.389 368 V CA -0.103 62.307 62.300 0.182 0.000 1.034 368 V CB 2.181 34.163 31.823 0.264 0.000 1.105 368 V HN 0.677 nan 8.190 nan 0.000 0.477 369 T N 1.377 116.051 114.554 0.199 0.000 2.883 369 T HA 0.925 5.277 4.350 0.003 0.000 0.296 369 T C -1.321 173.549 174.700 0.283 0.000 1.117 369 T CA 0.206 62.354 62.100 0.080 0.000 1.006 369 T CB 1.759 70.674 68.868 0.078 0.000 1.191 369 T HN 1.278 nan 8.240 nan 0.000 0.508 370 F N -2.469 117.541 119.950 0.100 0.000 3.180 370 F HA 0.502 5.031 4.527 0.003 0.000 0.332 370 F C -1.228 174.581 175.800 0.014 0.000 1.054 370 F CA -1.347 56.697 58.000 0.072 0.000 0.840 370 F CB -0.006 39.058 39.000 0.107 0.000 1.788 370 F HN 0.538 nan 8.300 nan 0.000 0.435 371 T N 1.153 115.903 114.554 0.326 0.000 2.936 371 T HA 0.834 5.186 4.350 0.003 0.000 0.282 371 T C -0.894 173.787 174.700 -0.033 0.000 1.003 371 T CA -0.700 61.419 62.100 0.031 0.000 1.005 371 T CB 2.059 70.936 68.868 0.014 0.000 1.097 371 T HN 0.683 nan 8.240 nan 0.000 0.532 372 V N 0.706 120.362 119.914 -0.430 0.000 3.188 372 V HA 0.659 4.781 4.120 0.003 0.000 0.305 372 V C -1.159 174.703 176.094 -0.387 0.000 1.232 372 V CA -0.787 61.214 62.300 -0.499 0.000 1.043 372 V CB 2.379 33.503 31.823 -1.164 0.000 1.068 372 V HN 0.840 nan 8.190 nan 0.000 0.439 373 E N 2.477 122.546 120.200 -0.218 0.000 2.759 373 E HA 0.241 4.592 4.350 0.003 0.000 0.318 373 E C -1.589 174.982 176.600 -0.049 0.000 1.093 373 E CA -0.487 55.859 56.400 -0.090 0.000 0.762 373 E CB 1.093 30.768 29.700 -0.041 0.000 1.543 373 E HN 0.427 nan 8.360 nan 0.000 0.381 374 L N 4.383 125.581 121.223 -0.042 0.000 2.514 374 L HA 0.033 4.375 4.340 0.003 0.000 0.280 374 L C 2.104 178.967 176.870 -0.012 0.000 1.223 374 L CA 0.671 55.494 54.840 -0.029 0.000 0.864 374 L CB -0.122 41.919 42.059 -0.030 0.000 1.118 374 L HN 0.588 nan 8.230 nan 0.000 0.494 375 I N -0.979 119.578 120.570 -0.021 0.000 2.916 375 I HA -0.082 4.090 4.170 0.003 0.000 0.267 375 I C 0.884 176.989 176.117 -0.020 0.000 1.263 375 I CA 0.856 62.143 61.300 -0.022 0.000 1.471 375 I CB -0.323 37.656 38.000 -0.035 0.000 1.089 375 I HN 0.569 nan 8.210 nan 0.000 0.468 376 K N 0.354 120.743 120.400 -0.019 0.000 2.250 376 K HA 0.587 4.909 4.320 0.003 0.000 0.261 376 K C -2.780 173.822 176.600 0.002 0.000 1.047 376 K CA -1.669 54.609 56.287 -0.014 0.000 0.884 376 K CB 1.869 34.353 32.500 -0.026 0.000 1.476 376 K HN -0.216 nan 8.250 nan 0.000 0.445 377 P HA 0.500 nan 4.420 nan 0.000 0.285 377 P C -1.433 175.891 177.300 0.041 0.000 1.280 377 P CA -0.683 62.429 63.100 0.019 0.000 0.862 377 P CB 1.350 33.047 31.700 -0.006 0.000 1.153 378 V N -0.272 119.688 119.914 0.077 0.000 3.264 378 V HA 0.566 4.688 4.120 0.003 0.000 0.294 378 V C -1.074 175.094 176.094 0.124 0.000 1.429 378 V CA -1.037 61.334 62.300 0.119 0.000 1.053 378 V CB 2.253 34.205 31.823 0.214 0.000 1.128 378 V HN 0.614 nan 8.190 nan 0.000 0.452 379 A N 4.429 127.298 122.820 0.082 0.000 2.544 379 A HA 0.632 4.954 4.320 0.003 0.000 0.301 379 A C -0.684 176.870 177.584 -0.050 0.000 1.368 379 A CA 0.029 52.086 52.037 0.033 0.000 1.045 379 A CB -0.595 18.396 19.000 -0.015 0.000 1.129 379 A HN 0.505 nan 8.150 nan 0.000 0.540 380 L N 1.434 122.665 121.223 0.014 0.000 2.334 380 L HA 0.706 5.048 4.340 0.003 0.000 0.272 380 L C 0.360 177.094 176.870 -0.227 0.000 1.020 380 L CA -0.187 54.512 54.840 -0.235 0.000 0.812 380 L CB 1.346 43.152 42.059 -0.422 0.000 1.264 380 L HN 0.844 nan 8.230 nan 0.000 0.439 381 E N 0.935 120.968 120.200 -0.278 0.000 2.406 381 E HA 0.121 4.472 4.350 0.003 0.000 0.297 381 E C -1.139 175.342 176.600 -0.198 0.000 0.917 381 E CA -0.449 55.834 56.400 -0.195 0.000 0.795 381 E CB 1.404 31.021 29.700 -0.137 0.000 1.285 381 E HN 0.605 nan 8.360 nan 0.000 0.400 382 E N 1.781 121.885 120.200 -0.160 0.000 2.905 382 E HA 0.021 4.372 4.350 0.003 0.000 0.240 382 E C 0.710 177.236 176.600 -0.122 0.000 0.990 382 E CA 1.786 58.110 56.400 -0.128 0.000 0.954 382 E CB 0.205 29.854 29.700 -0.084 0.000 0.908 382 E HN 0.834 nan 8.360 nan 0.000 0.532 383 G N 3.460 112.173 108.800 -0.145 0.000 2.211 383 G HA2 -0.258 3.703 3.960 0.003 0.000 0.201 383 G HA3 -0.258 3.703 3.960 0.003 0.000 0.201 383 G C 0.283 175.082 174.900 -0.169 0.000 0.997 383 G CA -0.276 44.741 45.100 -0.137 0.000 0.652 383 G HN 0.549 nan 8.290 nan 0.000 0.500 384 L N 4.278 125.375 121.223 -0.211 0.000 2.505 384 L HA 0.263 4.605 4.340 0.003 0.000 0.275 384 L C 1.467 178.172 176.870 -0.275 0.000 1.264 384 L CA -0.815 53.878 54.840 -0.246 0.000 1.148 384 L CB -0.169 41.690 42.059 -0.332 0.000 1.377 384 L HN 0.354 nan 8.230 nan 0.000 0.442 385 R N 3.312 123.679 120.500 -0.223 0.000 2.583 385 R HA 0.085 4.427 4.340 0.003 0.000 0.274 385 R C -0.908 175.337 176.300 -0.091 0.000 0.998 385 R CA 0.115 56.069 56.100 -0.244 0.000 1.081 385 R CB -0.160 30.055 30.300 -0.142 0.000 0.940 385 R HN 0.393 nan 8.270 nan 0.000 0.413 386 F N -1.483 118.525 119.950 0.097 0.000 2.626 386 F HA 0.819 5.348 4.527 0.003 0.000 0.311 386 F C -1.268 174.712 175.800 0.300 0.000 1.088 386 F CA -1.949 56.219 58.000 0.279 0.000 0.949 386 F CB 1.053 40.428 39.000 0.625 0.000 1.322 386 F HN 0.765 nan 8.300 nan 0.000 0.461 387 A N 1.919 125.153 122.820 0.690 0.000 2.330 387 A HA 0.905 5.227 4.320 0.003 0.000 0.329 387 A C -1.055 176.810 177.584 0.468 0.000 1.135 387 A CA -0.929 51.387 52.037 0.466 0.000 0.817 387 A CB 0.996 20.118 19.000 0.204 0.000 1.269 387 A HN 0.765 nan 8.150 nan 0.000 0.469 388 I N 0.616 121.365 120.570 0.298 0.000 2.499 388 I HA 0.515 4.687 4.170 0.003 0.000 0.288 388 I C -0.380 175.786 176.117 0.082 0.000 1.048 388 I CA -0.377 61.006 61.300 0.139 0.000 1.062 388 I CB 2.058 40.063 38.000 0.008 0.000 1.238 388 I HN 0.695 nan 8.210 nan 0.000 0.426 389 R N 3.984 124.577 120.500 0.155 0.000 2.564 389 R HA 0.475 4.816 4.340 0.003 0.000 0.284 389 R C -1.209 175.103 176.300 0.020 0.000 1.031 389 R CA -0.753 55.422 56.100 0.126 0.000 0.904 389 R CB 2.998 33.405 30.300 0.178 0.000 1.199 389 R HN 0.498 nan 8.270 nan 0.000 0.443 390 E N 1.470 121.643 120.200 -0.044 0.000 2.317 390 E HA 0.294 4.646 4.350 0.003 0.000 0.270 390 E C -0.525 176.065 176.600 -0.016 0.000 0.885 390 E CA -0.592 55.752 56.400 -0.093 0.000 0.760 390 E CB 1.962 31.565 29.700 -0.162 0.000 1.227 390 E HN 0.753 nan 8.360 nan 0.000 0.434 391 G N 1.895 110.683 108.800 -0.021 0.000 2.696 391 G HA2 -0.087 3.874 3.960 0.003 0.000 0.342 391 G HA3 -0.087 3.874 3.960 0.003 0.000 0.342 391 G C 0.991 175.898 174.900 0.013 0.000 0.100 391 G CA 1.242 46.341 45.100 -0.001 0.000 1.213 391 G HN 1.161 nan 8.290 nan 0.000 0.552 392 G N 2.639 111.447 108.800 0.013 0.000 2.990 392 G HA2 -0.243 3.719 3.960 0.003 0.000 0.225 392 G HA3 -0.243 3.719 3.960 0.003 0.000 0.225 392 G C 0.808 175.722 174.900 0.023 0.000 1.304 392 G CA 1.599 46.708 45.100 0.015 0.000 0.816 392 G HN 2.039 nan 8.290 nan 0.000 0.528 393 R N 0.329 120.847 120.500 0.029 0.000 2.906 393 R HA 0.651 4.993 4.340 0.003 0.000 0.258 393 R C -0.838 175.476 176.300 0.024 0.000 1.156 393 R CA 0.222 56.340 56.100 0.029 0.000 0.996 393 R CB -0.113 30.212 30.300 0.041 0.000 1.259 393 R HN 0.206 nan 8.270 nan 0.000 0.462 394 T N 0.933 115.498 114.554 0.018 0.000 2.897 394 T HA 0.263 4.615 4.350 0.003 0.000 0.294 394 T C 1.091 175.816 174.700 0.042 0.000 1.004 394 T CA 0.039 62.148 62.100 0.015 0.000 1.106 394 T CB 1.148 70.022 68.868 0.009 0.000 0.949 394 T HN 0.511 nan 8.240 nan 0.000 0.520 395 V N 0.501 120.444 119.914 0.047 0.000 3.219 395 V HA 0.720 4.842 4.120 0.003 0.000 0.240 395 V C 0.577 176.720 176.094 0.080 0.000 1.222 395 V CA 0.928 63.265 62.300 0.061 0.000 1.181 395 V CB 0.034 31.887 31.823 0.051 0.000 0.941 395 V HN 0.991 nan 8.190 nan 0.000 0.471 396 G N -0.553 108.316 108.800 0.115 0.000 2.579 396 G HA2 0.747 4.709 3.960 0.003 0.000 0.292 396 G HA3 0.747 4.709 3.960 0.003 0.000 0.292 396 G C -1.239 173.806 174.900 0.242 0.000 1.484 396 G CA -0.153 45.039 45.100 0.153 0.000 0.813 396 G HN 0.994 nan 8.290 nan 0.000 0.515 397 A N -0.746 122.247 122.820 0.288 0.000 2.330 397 A HA 1.062 5.384 4.320 0.003 0.000 0.329 397 A C 0.394 178.113 177.584 0.226 0.000 1.135 397 A CA -0.035 52.167 52.037 0.274 0.000 0.817 397 A CB 1.917 21.037 19.000 0.201 0.000 1.269 397 A HN 2.359 nan 8.150 nan 0.000 0.469 398 G N -1.186 107.649 108.800 0.059 0.000 2.523 398 G HA2 0.590 4.552 3.960 0.003 0.000 0.291 398 G HA3 0.590 4.552 3.960 0.003 0.000 0.291 398 G C -1.482 172.861 174.900 -0.929 0.000 1.450 398 G CA -0.019 44.932 45.100 -0.248 0.000 0.790 398 G HN 1.320 nan 8.290 nan 0.000 0.496 399 V N -0.508 118.977 119.914 -0.716 0.000 2.815 399 V HA 0.565 4.687 4.120 0.003 0.000 0.314 399 V C 0.537 176.340 176.094 -0.484 0.000 1.064 399 V CA -0.956 60.932 62.300 -0.687 0.000 0.952 399 V CB 1.903 33.531 31.823 -0.325 0.000 1.020 399 V HN 0.708 nan 8.190 nan 0.000 0.439 400 V N 2.497 122.215 119.914 -0.327 0.000 2.054 400 V HA 0.001 4.123 4.120 0.003 0.000 0.243 400 V C 1.937 178.003 176.094 -0.046 0.000 1.480 400 V CA 0.764 63.017 62.300 -0.078 0.000 1.440 400 V CB -0.891 30.779 31.823 -0.255 0.000 1.489 400 V HN 1.192 nan 8.190 nan 0.000 0.502 401 T N -0.147 114.412 114.554 0.007 0.000 2.896 401 T HA -0.194 4.158 4.350 0.003 0.000 0.270 401 T C 0.695 175.403 174.700 0.014 0.000 1.104 401 T CA 1.791 63.890 62.100 -0.001 0.000 1.115 401 T CB 0.383 69.257 68.868 0.012 0.000 0.843 401 T HN 0.658 nan 8.240 nan 0.000 0.523 402 K N -1.170 119.257 120.400 0.046 0.000 2.410 402 K HA 0.671 4.993 4.320 0.003 0.000 0.261 402 K C -2.020 174.597 176.600 0.028 0.000 0.847 402 K CA -0.938 55.367 56.287 0.029 0.000 0.673 402 K CB 0.741 33.271 32.500 0.051 0.000 1.377 402 K HN 0.113 nan 8.250 nan 0.000 0.330 403 I N 1.491 122.077 120.570 0.027 0.000 2.882 403 I HA 0.208 4.379 4.170 0.003 0.000 0.298 403 I C -0.426 175.733 176.117 0.070 0.000 1.462 403 I CA -0.639 60.665 61.300 0.007 0.000 1.000 403 I CB 2.317 40.184 38.000 -0.221 0.000 1.340 403 I HN 0.586 nan 8.210 nan 0.000 0.462 404 L N 2.493 123.790 121.223 0.123 0.000 3.128 404 L HA 0.505 4.846 4.340 0.003 0.000 0.277 404 L C 0.157 177.110 176.870 0.139 0.000 1.171 404 L CA 0.100 55.009 54.840 0.115 0.000 1.008 404 L CB 1.002 43.117 42.059 0.093 0.000 1.442 404 L HN 0.668 nan 8.230 nan 0.000 0.584 405 E N 0.000 120.333 120.200 0.222 0.000 2.725 405 E HA 0.000 4.352 4.350 0.003 0.000 0.291 405 E CA 0.000 56.511 56.400 0.184 0.000 0.976 405 E CB 0.000 29.761 29.700 0.101 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440