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 1x9h_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL DATA SEQUENCE Q 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 Q N 2.713 122.510 119.800 -0.006 0.000 2.045 3 Q HA -0.097 4.238 4.340 -0.008 0.000 0.206 3 Q C 1.717 177.701 176.000 -0.026 0.000 0.991 3 Q CA 2.145 57.943 55.803 -0.009 0.000 0.851 3 Q CB -0.165 28.565 28.738 -0.013 0.000 0.911 3 Q HN 0.838 nan 8.270 nan 0.000 0.418 4 L N 0.240 121.439 121.223 -0.041 0.000 2.017 4 L HA -0.224 4.111 4.340 -0.008 0.000 0.208 4 L C 2.400 179.234 176.870 -0.060 0.000 1.073 4 L CA 0.868 55.651 54.840 -0.094 0.000 0.745 4 L CB -0.280 41.760 42.059 -0.031 0.000 0.894 4 L HN 0.333 nan 8.230 nan 0.000 0.432 5 L N -0.700 120.539 121.223 0.027 0.000 2.046 5 L HA -0.289 4.047 4.340 -0.008 0.000 0.208 5 L C 2.694 179.565 176.870 0.001 0.000 1.077 5 L CA 1.307 56.178 54.840 0.051 0.000 0.747 5 L CB -0.371 41.695 42.059 0.012 0.000 0.896 5 L HN 0.413 nan 8.230 nan 0.000 0.432 6 Q N -0.143 119.652 119.800 -0.008 0.000 2.112 6 Q HA -0.267 4.068 4.340 -0.008 0.000 0.206 6 Q C 1.662 177.657 176.000 -0.008 0.000 0.987 6 Q CA 2.062 57.864 55.803 -0.002 0.000 0.858 6 Q CB 0.059 28.808 28.738 0.019 0.000 0.905 6 Q HN 0.514 nan 8.270 nan 0.000 0.420 7 D N -0.714 119.677 120.400 -0.014 0.000 2.078 7 D HA -0.165 4.470 4.640 -0.008 0.000 0.193 7 D C 1.805 178.028 176.300 -0.128 0.000 0.990 7 D CA 1.342 55.365 54.000 0.039 0.000 0.827 7 D CB -0.634 40.196 40.800 0.051 0.000 0.975 7 D HN 0.395 nan 8.370 nan 0.000 0.451 8 Y N 0.975 121.104 120.300 -0.284 0.000 2.165 8 Y HA -0.132 4.414 4.550 -0.007 0.000 0.286 8 Y C 2.543 178.139 175.900 -0.507 0.000 1.155 8 Y CA 0.451 58.094 58.100 -0.762 0.000 1.164 8 Y CB -0.311 37.738 38.460 -0.684 0.000 0.978 8 Y HN -0.071 nan 8.280 nan 0.000 0.513 9 L N -0.074 121.076 121.223 -0.121 0.000 2.353 9 L HA -0.198 4.138 4.340 -0.008 0.000 0.220 9 L C 1.020 177.836 176.870 -0.089 0.000 1.133 9 L CA 0.938 55.721 54.840 -0.095 0.000 0.798 9 L CB -0.309 41.715 42.059 -0.058 0.000 0.922 9 L HN 0.339 nan 8.230 nan 0.000 0.445 10 N N -1.712 116.904 118.700 -0.140 0.000 2.234 10 N HA -0.020 4.715 4.740 -0.008 0.000 0.227 10 N C 0.963 176.258 175.510 -0.358 0.000 1.151 10 N CA -0.095 52.828 53.050 -0.210 0.000 0.865 10 N CB 0.352 38.705 38.487 -0.222 0.000 1.066 10 N HN 0.283 nan 8.380 nan 0.000 0.515 11 W N 2.107 123.154 121.300 -0.422 0.000 2.342 11 W HA -0.039 4.616 4.660 -0.008 0.000 0.297 11 W C 2.132 178.532 176.519 -0.200 0.000 1.213 11 W CA 0.609 57.736 57.345 -0.364 0.000 1.251 11 W CB -0.333 29.077 29.460 -0.082 0.000 1.136 11 W HN 0.168 nan 8.180 nan 0.000 0.526 12 E N -0.089 120.165 120.200 0.089 0.000 2.209 12 E HA -0.175 4.171 4.350 -0.008 0.000 0.196 12 E C 1.411 178.039 176.600 0.046 0.000 0.993 12 E CA 0.846 57.288 56.400 0.070 0.000 0.819 12 E CB -0.309 29.409 29.700 0.029 0.000 0.745 12 E HN 0.335 nan 8.360 nan 0.000 0.477 13 N N -0.449 118.248 118.700 -0.006 0.000 2.521 13 N HA -0.076 4.659 4.740 -0.008 0.000 0.188 13 N C 0.809 176.483 175.510 0.274 0.000 1.146 13 N CA 0.508 53.605 53.050 0.078 0.000 0.893 13 N CB 0.056 38.574 38.487 0.051 0.000 0.975 13 N HN 0.434 nan 8.380 nan 0.000 0.451 14 Y N -0.005 120.321 120.300 0.044 0.000 2.467 14 Y HA 0.322 4.868 4.550 -0.007 0.000 0.250 14 Y C 0.693 176.578 175.900 -0.026 0.000 1.155 14 Y CA -0.720 57.378 58.100 -0.004 0.000 1.249 14 Y CB 0.884 39.310 38.460 -0.057 0.000 1.146 14 Y HN -0.150 nan 8.280 nan 0.000 0.524 15 I N 2.405 123.059 120.570 0.140 0.000 2.618 15 I HA -0.070 4.095 4.170 -0.008 0.000 0.284 15 I C -0.298 175.881 176.117 0.103 0.000 1.146 15 I CA 0.328 61.681 61.300 0.089 0.000 1.425 15 I CB 0.614 38.658 38.000 0.073 0.000 1.383 15 I HN 0.012 nan 8.210 nan 0.000 0.562 16 L N 7.309 128.604 121.223 0.120 0.000 2.292 16 L HA 0.362 4.697 4.340 -0.008 0.000 0.284 16 L C 1.200 178.204 176.870 0.223 0.000 1.065 16 L CA -0.717 54.203 54.840 0.134 0.000 0.806 16 L CB 1.109 43.248 42.059 0.133 0.000 1.175 16 L HN 0.589 nan 8.230 nan 0.000 0.431 17 R N 2.611 123.166 120.500 0.092 0.000 2.254 17 R HA 0.148 4.483 4.340 -0.008 0.000 0.195 17 R C 0.223 176.405 176.300 -0.196 0.000 0.957 17 R CA 0.372 56.514 56.100 0.071 0.000 1.024 17 R CB 0.062 30.376 30.300 0.023 0.000 0.952 17 R HN 0.701 nan 8.270 nan 0.000 0.484 18 R N -1.171 119.081 120.500 -0.412 0.000 2.728 18 R HA 0.487 4.822 4.340 -0.008 0.000 0.274 18 R C -1.018 175.041 176.300 -0.402 0.000 1.030 18 R CA -0.834 54.882 56.100 -0.640 0.000 0.876 18 R CB 1.228 31.357 30.300 -0.286 0.000 1.259 18 R HN -0.132 nan 8.270 nan 0.000 0.468 19 V N -2.447 117.303 119.914 -0.273 0.000 3.130 19 V HA 0.696 4.812 4.120 -0.008 0.000 0.310 19 V C -1.502 174.587 176.094 -0.009 0.000 1.158 19 V CA -0.785 61.489 62.300 -0.042 0.000 1.029 19 V CB 2.526 34.417 31.823 0.114 0.000 1.057 19 V HN 0.863 nan 8.190 nan 0.000 0.436 20 D N 1.898 122.326 120.400 0.047 0.000 2.896 20 D HA 0.721 5.356 4.640 -0.008 0.000 0.241 20 D C -1.417 174.944 176.300 0.101 0.000 1.188 20 D CA 0.223 54.203 54.000 -0.034 0.000 0.879 20 D CB 2.572 43.336 40.800 -0.059 0.000 1.553 20 D HN 0.758 nan 8.370 nan 0.000 0.515 21 F N -0.733 119.200 119.950 -0.029 0.000 2.678 21 F HA 0.553 5.076 4.527 -0.008 0.000 0.308 21 F C -2.856 172.934 175.800 -0.018 0.000 1.118 21 F CA -1.866 56.117 58.000 -0.030 0.000 0.959 21 F CB 0.447 39.428 39.000 -0.033 0.000 1.305 21 F HN -0.070 nan 8.300 nan 0.000 0.443 22 P HA 0.226 nan 4.420 nan 0.000 0.275 22 P C 0.300 177.709 177.300 0.181 0.000 1.228 22 P CA -0.306 62.828 63.100 0.058 0.000 0.786 22 P CB 1.510 33.261 31.700 0.084 0.000 0.927 23 T N -2.749 111.862 114.554 0.095 0.000 3.086 23 T HA 0.167 4.512 4.350 -0.008 0.000 0.250 23 T C 0.684 175.504 174.700 0.200 0.000 1.074 23 T CA 0.038 62.238 62.100 0.167 0.000 0.988 23 T CB -0.347 68.552 68.868 0.052 0.000 0.988 23 T HN 0.572 nan 8.240 nan 0.000 0.530 24 S N 0.453 116.272 115.700 0.199 0.000 2.569 24 S HA 0.779 5.244 4.470 -0.008 0.000 0.280 24 S C -1.119 173.662 174.600 0.301 0.000 1.111 24 S CA -1.081 57.238 58.200 0.199 0.000 0.887 24 S CB 1.919 65.157 63.200 0.063 0.000 1.095 24 S HN 0.677 nan 8.310 nan 0.000 0.476 25 Y N -1.696 118.619 120.300 0.026 0.000 2.788 25 Y HA 0.798 5.344 4.550 -0.008 0.000 0.335 25 Y C -1.942 173.965 175.900 0.012 0.000 1.287 25 Y CA -1.595 56.518 58.100 0.021 0.000 1.068 25 Y CB 0.689 39.166 38.460 0.028 0.000 1.340 25 Y HN 0.526 nan 8.280 nan 0.000 0.449 26 V N 2.188 122.153 119.914 0.086 0.000 2.448 26 V HA 0.657 4.773 4.120 -0.008 0.000 0.295 26 V C -0.912 175.202 176.094 0.035 0.000 1.025 26 V CA -0.776 61.509 62.300 -0.025 0.000 0.859 26 V CB 1.400 33.227 31.823 0.007 0.000 0.988 26 V HN 0.661 nan 8.190 nan 0.000 0.431 27 V N 3.459 123.347 119.914 -0.044 0.000 2.531 27 V HA 0.439 4.555 4.120 -0.008 0.000 0.301 27 V C 0.285 176.368 176.094 -0.018 0.000 1.034 27 V CA -0.655 61.651 62.300 0.010 0.000 0.865 27 V CB 1.496 33.331 31.823 0.021 0.000 0.995 27 V HN 1.038 nan 8.190 nan 0.000 0.424 28 E N 3.541 123.740 120.200 -0.002 0.000 2.238 28 E HA -0.293 4.052 4.350 -0.008 0.000 0.219 28 E C 1.228 177.816 176.600 -0.020 0.000 1.275 28 E CA 0.649 57.042 56.400 -0.012 0.000 0.714 28 E CB -1.070 28.619 29.700 -0.018 0.000 1.154 28 E HN 1.500 nan 8.360 nan 0.000 0.363 29 G N 0.039 108.829 108.800 -0.017 0.000 2.162 29 G HA2 -0.343 3.613 3.960 -0.008 0.000 0.260 29 G HA3 -0.343 3.613 3.960 -0.008 0.000 0.260 29 G C -0.055 174.825 174.900 -0.034 0.000 0.976 29 G CA 0.773 45.861 45.100 -0.021 0.000 0.655 29 G HN 0.419 nan 8.290 nan 0.000 0.533 30 E N -0.537 119.633 120.200 -0.051 0.000 2.266 30 E HA 0.522 4.868 4.350 -0.008 0.000 0.268 30 E C -0.068 176.465 176.600 -0.112 0.000 0.879 30 E CA -1.061 55.296 56.400 -0.071 0.000 0.762 30 E CB 2.730 32.386 29.700 -0.073 0.000 1.199 30 E HN 0.063 nan 8.360 nan 0.000 0.422 31 V N 2.739 122.588 119.914 -0.109 0.000 2.655 31 V HA 0.073 4.189 4.120 -0.008 0.000 0.300 31 V C -0.011 175.950 176.094 -0.222 0.000 1.044 31 V CA 0.011 62.220 62.300 -0.151 0.000 1.095 31 V CB 0.923 32.690 31.823 -0.093 0.000 0.952 31 V HN 0.380 nan 8.190 nan 0.000 0.485 32 V N 6.268 125.941 119.914 -0.402 0.000 2.604 32 V HA 0.576 4.691 4.120 -0.008 0.000 0.305 32 V C -0.090 175.801 176.094 -0.339 0.000 1.043 32 V CA -0.937 61.092 62.300 -0.452 0.000 0.888 32 V CB 2.065 33.409 31.823 -0.797 0.000 0.995 32 V HN 0.828 nan 8.190 nan 0.000 0.429 33 R N 3.760 124.185 120.500 -0.125 0.000 2.562 33 R HA 0.585 4.921 4.340 -0.008 0.000 0.298 33 R C -1.147 175.201 176.300 0.080 0.000 0.961 33 R CA -0.910 55.191 56.100 0.002 0.000 0.881 33 R CB 2.000 32.296 30.300 -0.008 0.000 1.159 33 R HN 0.476 nan 8.270 nan 0.000 0.450 34 I N 3.533 124.198 120.570 0.158 0.000 2.421 34 I HA 0.136 4.302 4.170 -0.008 0.000 0.291 34 I C 0.218 176.381 176.117 0.076 0.000 1.089 34 I CA 0.497 61.895 61.300 0.163 0.000 1.354 34 I CB 0.087 38.243 38.000 0.259 0.000 1.413 34 I HN 0.615 nan 8.210 nan 0.000 0.513 35 E N 3.636 123.850 120.200 0.024 0.000 2.383 35 E HA 0.659 5.004 4.350 -0.008 0.000 0.275 35 E C -0.720 175.796 176.600 -0.140 0.000 0.918 35 E CA -1.024 55.347 56.400 -0.050 0.000 0.764 35 E CB 2.087 31.770 29.700 -0.028 0.000 1.252 35 E HN 0.626 nan 8.360 nan 0.000 0.449 36 A N 2.899 125.546 122.820 -0.288 0.000 2.511 36 A HA 0.353 4.669 4.320 -0.008 0.000 0.242 36 A C -0.316 177.170 177.584 -0.164 0.000 1.069 36 A CA 0.353 52.049 52.037 -0.568 0.000 0.763 36 A CB 0.089 18.707 19.000 -0.635 0.000 1.001 36 A HN 0.427 nan 8.150 nan 0.000 0.498 37 M N 2.648 122.270 119.600 0.035 0.000 2.457 37 M HA 0.300 4.775 4.480 -0.008 0.000 0.300 37 M C -2.095 174.370 176.300 0.276 0.000 1.141 37 M CA -1.952 53.448 55.300 0.166 0.000 0.901 37 M CB 1.549 34.254 32.600 0.174 0.000 1.687 37 M HN 0.291 nan 8.290 nan 0.000 0.449 38 P HA -0.091 nan 4.420 nan 0.000 0.216 38 P C -0.216 177.150 177.300 0.110 0.000 1.150 38 P CA 1.419 64.611 63.100 0.152 0.000 0.843 38 P CB 0.248 32.013 31.700 0.107 0.000 0.787 39 R N -0.359 120.202 120.500 0.102 0.000 2.338 39 R HA 0.476 4.811 4.340 -0.008 0.000 0.317 39 R C -0.806 175.494 176.300 0.000 0.000 0.968 39 R CA -0.611 55.474 56.100 -0.025 0.000 0.849 39 R CB 0.574 30.848 30.300 -0.042 0.000 1.128 39 R HN -0.061 nan 8.270 nan 0.000 0.448 40 L N 4.443 125.601 121.223 -0.108 0.000 2.294 40 L HA 0.450 4.785 4.340 -0.008 0.000 0.283 40 L C -1.543 175.222 176.870 -0.176 0.000 1.015 40 L CA -0.481 54.357 54.840 -0.003 0.000 0.831 40 L CB 0.514 42.594 42.059 0.035 0.000 1.217 40 L HN 0.528 nan 8.230 nan 0.000 0.420 41 Y N 5.605 125.962 120.300 0.095 0.000 2.313 41 Y HA 0.575 5.120 4.550 -0.007 0.000 0.332 41 Y C 0.105 176.039 175.900 0.057 0.000 1.071 41 Y CA -0.310 57.830 58.100 0.067 0.000 1.169 41 Y CB 1.196 39.698 38.460 0.070 0.000 1.192 41 Y HN 0.400 nan 8.280 nan 0.000 0.487 42 I N 3.410 124.070 120.570 0.150 0.000 2.439 42 I HA 0.307 4.473 4.170 -0.008 0.000 0.285 42 I C -0.564 175.597 176.117 0.073 0.000 1.021 42 I CA -0.666 60.692 61.300 0.097 0.000 1.091 42 I CB 1.547 39.584 38.000 0.062 0.000 1.242 42 I HN 0.575 nan 8.210 nan 0.000 0.439 43 S N 4.388 120.123 115.700 0.058 0.000 2.608 43 S HA 0.987 5.453 4.470 -0.008 0.000 0.291 43 S C -0.169 174.427 174.600 -0.007 0.000 1.146 43 S CA -0.516 57.696 58.200 0.020 0.000 1.043 43 S CB 2.212 65.422 63.200 0.016 0.000 1.037 43 S HN 1.074 nan 8.310 nan 0.000 0.520 44 G N 1.578 110.356 108.800 -0.037 0.000 2.358 44 G HA2 0.400 4.355 3.960 -0.008 0.000 0.303 44 G HA3 0.400 4.355 3.960 -0.008 0.000 0.303 44 G C -1.574 173.286 174.900 -0.066 0.000 1.537 44 G CA -1.008 44.065 45.100 -0.044 0.000 0.928 44 G HN 0.627 nan 8.290 nan 0.000 0.656 45 M N 1.057 120.615 119.600 -0.070 0.000 2.508 45 M HA 0.713 5.189 4.480 -0.008 0.000 0.327 45 M C 1.248 177.519 176.300 -0.049 0.000 1.160 45 M CA 0.309 55.560 55.300 -0.081 0.000 0.980 45 M CB 0.425 32.958 32.600 -0.112 0.000 1.693 45 M HN 2.268 nan 8.290 nan 0.000 0.452 46 G N 2.275 111.048 108.800 -0.045 0.000 2.629 46 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.313 46 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.313 46 G C 0.773 175.667 174.900 -0.010 0.000 1.217 46 G CA 0.613 45.700 45.100 -0.022 0.000 0.994 46 G HN 1.084 nan 8.290 nan 0.000 0.549 47 G N -0.554 108.240 108.800 -0.010 0.000 2.559 47 G HA2 0.203 4.159 3.960 -0.008 0.000 0.216 47 G HA3 0.203 4.159 3.960 -0.008 0.000 0.216 47 G C 1.893 176.793 174.900 -0.001 0.000 1.126 47 G CA 1.986 47.083 45.100 -0.006 0.000 0.778 47 G HN 0.905 nan 8.290 nan 0.000 0.543 48 S N 0.057 115.760 115.700 0.004 0.000 2.441 48 S HA 0.081 4.547 4.470 -0.008 0.000 0.224 48 S C 2.461 177.062 174.600 0.001 0.000 1.043 48 S CA 0.585 58.795 58.200 0.017 0.000 0.948 48 S CB -0.051 63.165 63.200 0.028 0.000 0.810 48 S HN 0.433 nan 8.310 nan 0.000 0.504 49 G N 1.205 109.996 108.800 -0.015 0.000 2.471 49 G HA2 -0.126 3.830 3.960 -0.008 0.000 0.219 49 G HA3 -0.126 3.830 3.960 -0.008 0.000 0.219 49 G C 1.422 176.308 174.900 -0.024 0.000 1.125 49 G CA 0.697 45.781 45.100 -0.028 0.000 0.775 49 G HN 0.384 nan 8.290 nan 0.000 0.548 50 V N 0.634 120.543 119.914 -0.009 0.000 2.453 50 V HA -0.206 3.909 4.120 -0.008 0.000 0.252 50 V C 2.852 178.942 176.094 -0.006 0.000 1.068 50 V CA 2.097 64.397 62.300 -0.000 0.000 1.070 50 V CB -0.237 31.601 31.823 0.026 0.000 0.664 50 V HN 0.219 nan 8.190 nan 0.000 0.461 51 V N 0.471 120.388 119.914 0.004 0.000 2.295 51 V HA -0.212 3.903 4.120 -0.008 0.000 0.246 51 V C 2.837 178.939 176.094 0.012 0.000 1.049 51 V CA 2.093 64.405 62.300 0.020 0.000 1.024 51 V CB -1.356 30.486 31.823 0.032 0.000 0.648 51 V HN 0.672 nan 8.190 nan 0.000 0.447 52 A N 0.147 122.967 122.820 0.001 0.000 1.883 52 A HA -0.292 4.023 4.320 -0.008 0.000 0.217 52 A C 2.003 179.561 177.584 -0.043 0.000 1.186 52 A CA 2.272 54.305 52.037 -0.007 0.000 0.624 52 A CB -0.739 18.255 19.000 -0.011 0.000 0.822 52 A HN 0.551 nan 8.150 nan 0.000 0.444 53 D N -0.032 120.330 120.400 -0.062 0.000 2.117 53 D HA -0.106 4.529 4.640 -0.008 0.000 0.197 53 D C 1.981 178.191 176.300 -0.150 0.000 0.987 53 D CA 1.127 55.071 54.000 -0.094 0.000 0.829 53 D CB -0.367 40.388 40.800 -0.075 0.000 0.961 53 D HN 0.470 nan 8.370 nan 0.000 0.460 54 L N 0.371 121.495 121.223 -0.165 0.000 2.072 54 L HA -0.058 4.278 4.340 -0.008 0.000 0.205 54 L C 2.531 179.119 176.870 -0.470 0.000 1.079 54 L CA 0.574 55.198 54.840 -0.361 0.000 0.752 54 L CB -0.255 41.648 42.059 -0.260 0.000 0.906 54 L HN 0.003 nan 8.230 nan 0.000 0.436 55 I N -0.334 120.163 120.570 -0.122 0.000 2.286 55 I HA -0.301 3.864 4.170 -0.008 0.000 0.248 55 I C 2.839 178.870 176.117 -0.143 0.000 1.115 55 I CA 1.122 62.446 61.300 0.040 0.000 1.392 55 I CB -0.335 37.779 38.000 0.189 0.000 1.065 55 I HN 0.271 nan 8.210 nan 0.000 0.418 56 R N 1.123 121.533 120.500 -0.151 0.000 2.073 56 R HA -0.207 4.128 4.340 -0.008 0.000 0.234 56 R C 1.901 178.054 176.300 -0.245 0.000 1.134 56 R CA 2.084 58.081 56.100 -0.171 0.000 0.952 56 R CB -0.163 30.063 30.300 -0.124 0.000 0.850 56 R HN 0.264 nan 8.270 nan 0.000 0.433 57 D N 0.004 120.226 120.400 -0.298 0.000 2.116 57 D HA -0.206 4.430 4.640 -0.008 0.000 0.193 57 D C 1.764 177.869 176.300 -0.325 0.000 0.998 57 D CA 1.578 55.382 54.000 -0.327 0.000 0.836 57 D CB -0.455 40.090 40.800 -0.424 0.000 0.951 57 D HN 0.297 nan 8.370 nan 0.000 0.449 58 F N 1.182 120.967 119.950 -0.274 0.000 2.134 58 F HA -0.199 4.323 4.527 -0.008 0.000 0.299 58 F C 2.764 178.078 175.800 -0.810 0.000 1.097 58 F CA 0.985 58.781 58.000 -0.339 0.000 1.264 58 F CB -0.342 38.468 39.000 -0.315 0.000 1.001 58 F HN -0.021 nan 8.300 nan 0.000 0.479 59 S N 0.715 115.879 115.700 -0.893 0.000 2.382 59 S HA -0.162 4.304 4.470 -0.008 0.000 0.228 59 S C 1.821 176.188 174.600 -0.389 0.000 1.027 59 S CA 1.056 58.704 58.200 -0.920 0.000 0.991 59 S CB -0.877 62.088 63.200 -0.392 0.000 0.823 59 S HN 0.411 nan 8.310 nan 0.000 0.469 60 L N 0.777 121.835 121.223 -0.277 0.000 2.068 60 L HA -0.013 4.322 4.340 -0.008 0.000 0.204 60 L C 3.052 179.802 176.870 -0.200 0.000 1.076 60 L CA 1.469 56.207 54.840 -0.170 0.000 0.753 60 L CB -1.255 40.734 42.059 -0.118 0.000 0.910 60 L HN 0.326 nan 8.230 nan 0.000 0.439 61 T N -1.237 113.148 114.554 -0.281 0.000 2.708 61 T HA -0.209 4.136 4.350 -0.008 0.000 0.266 61 T C 1.075 175.427 174.700 -0.580 0.000 1.037 61 T CA 1.633 63.454 62.100 -0.464 0.000 1.146 61 T CB -0.307 68.213 68.868 -0.579 0.000 0.865 61 T HN 0.405 nan 8.240 nan 0.000 0.435 62 W N 1.571 122.809 121.300 -0.103 0.000 3.316 62 W HA 0.407 5.063 4.660 -0.007 0.000 0.327 62 W C 0.727 177.300 176.519 0.091 0.000 1.232 62 W CA -0.758 56.589 57.345 0.005 0.000 1.805 62 W CB -0.546 28.962 29.460 0.079 0.000 1.090 62 W HN 0.262 nan 8.180 nan 0.000 0.654 63 N N 0.456 119.237 118.700 0.135 0.000 2.714 63 N HA -0.180 4.556 4.740 -0.008 0.000 0.253 63 N C -0.575 175.125 175.510 0.317 0.000 1.024 63 N CA -0.091 53.054 53.050 0.159 0.000 0.726 63 N CB -0.677 37.890 38.487 0.132 0.000 0.908 63 N HN 0.038 nan 8.380 nan 0.000 0.542 64 W N 0.812 122.167 121.300 0.092 0.000 2.137 64 W HA 0.123 4.778 4.660 -0.007 0.000 0.344 64 W C 1.773 178.301 176.519 0.015 0.000 1.286 64 W CA -0.281 57.093 57.345 0.048 0.000 1.240 64 W CB 0.043 29.513 29.460 0.017 0.000 1.141 64 W HN 0.210 nan 8.180 nan 0.000 0.579 65 E N 0.905 121.237 120.200 0.220 0.000 2.106 65 E HA -0.112 4.234 4.350 -0.008 0.000 0.192 65 E C 0.787 177.452 176.600 0.107 0.000 0.984 65 E CA 0.530 57.009 56.400 0.132 0.000 0.806 65 E CB -0.140 29.621 29.700 0.101 0.000 0.750 65 E HN 0.133 nan 8.360 nan 0.000 0.458 66 V N 1.741 121.701 119.914 0.076 0.000 2.963 66 V HA -0.055 4.060 4.120 -0.008 0.000 0.306 66 V C -0.063 176.052 176.094 0.035 0.000 1.077 66 V CA 0.077 62.381 62.300 0.006 0.000 1.124 66 V CB 1.307 32.963 31.823 -0.278 0.000 0.987 66 V HN 0.143 nan 8.190 nan 0.000 0.487 67 E N 4.695 124.893 120.200 -0.004 0.000 2.081 67 E HA 0.419 4.764 4.350 -0.008 0.000 0.276 67 E C -1.258 175.284 176.600 -0.097 0.000 0.950 67 E CA -0.606 55.773 56.400 -0.035 0.000 0.776 67 E CB 1.450 31.127 29.700 -0.038 0.000 1.094 67 E HN 0.584 nan 8.360 nan 0.000 0.402 68 V N 6.727 126.594 119.914 -0.080 0.000 2.432 68 V HA 0.337 4.452 4.120 -0.008 0.000 0.275 68 V C 0.194 176.207 176.094 -0.136 0.000 1.043 68 V CA -0.382 61.858 62.300 -0.100 0.000 0.925 68 V CB 0.978 32.778 31.823 -0.039 0.000 0.985 68 V HN 0.643 nan 8.190 nan 0.000 0.466 69 I N 4.111 124.560 120.570 -0.201 0.000 2.418 69 I HA 0.626 4.792 4.170 -0.008 0.000 0.287 69 I C 0.326 176.423 176.117 -0.034 0.000 1.008 69 I CA -0.566 60.645 61.300 -0.150 0.000 1.104 69 I CB 1.838 39.673 38.000 -0.275 0.000 1.264 69 I HN 0.656 nan 8.210 nan 0.000 0.438 70 A N 6.570 129.381 122.820 -0.015 0.000 2.328 70 A HA 0.696 5.012 4.320 -0.008 0.000 0.284 70 A C -0.441 177.158 177.584 0.025 0.000 1.160 70 A CA -0.345 51.690 52.037 -0.002 0.000 0.818 70 A CB 0.703 19.674 19.000 -0.047 0.000 1.087 70 A HN 0.476 nan 8.150 nan 0.000 0.504 71 V N 3.849 123.785 119.914 0.036 0.000 2.376 71 V HA 0.326 4.442 4.120 -0.008 0.000 0.287 71 V C 0.012 176.085 176.094 -0.035 0.000 1.015 71 V CA -0.432 61.882 62.300 0.023 0.000 0.834 71 V CB 1.168 33.027 31.823 0.060 0.000 1.001 71 V HN 0.908 nan 8.190 nan 0.000 0.428 72 K N 3.132 123.494 120.400 -0.064 0.000 3.122 72 K HA 0.487 4.803 4.320 -0.008 0.000 0.193 72 K C -0.934 175.585 176.600 -0.135 0.000 1.141 72 K CA -0.344 55.881 56.287 -0.104 0.000 0.975 72 K CB 0.784 33.220 32.500 -0.106 0.000 1.173 72 K HN 0.681 nan 8.250 nan 0.000 0.546 73 D N -1.373 118.928 120.400 -0.166 0.000 2.665 73 D HA 0.145 4.780 4.640 -0.008 0.000 0.287 73 D C 0.267 176.352 176.300 -0.357 0.000 1.266 73 D CA -0.617 53.256 54.000 -0.211 0.000 0.830 73 D CB 0.653 41.426 40.800 -0.046 0.000 1.356 73 D HN -0.028 nan 8.370 nan 0.000 0.437 74 Y N -0.128 119.811 120.300 -0.603 0.000 2.352 74 Y HA 0.176 4.722 4.550 -0.008 0.000 0.292 74 Y C 0.591 176.065 175.900 -0.709 0.000 1.136 74 Y CA 0.823 58.358 58.100 -0.943 0.000 1.227 74 Y CB 0.039 37.408 38.460 -1.818 0.000 0.991 74 Y HN 0.099 nan 8.280 nan 0.000 0.545 75 F N 0.301 120.289 119.950 0.063 0.000 2.427 75 F HA 0.405 4.927 4.527 -0.008 0.000 0.348 75 F C -0.563 175.130 175.800 -0.178 0.000 1.125 75 F CA -1.253 56.724 58.000 -0.038 0.000 0.989 75 F CB 1.209 40.202 39.000 -0.012 0.000 1.165 75 F HN -0.318 nan 8.300 nan 0.000 0.442 76 L N 4.900 125.964 121.223 -0.264 0.000 2.295 76 L HA 0.484 4.820 4.340 -0.008 0.000 0.285 76 L C 0.397 176.884 176.870 -0.638 0.000 1.035 76 L CA -0.132 54.423 54.840 -0.475 0.000 0.806 76 L CB 1.169 42.875 42.059 -0.587 0.000 1.214 76 L HN 0.475 nan 8.230 nan 0.000 0.426 77 K N 3.765 123.988 120.400 -0.294 0.000 2.358 77 K HA 0.376 4.691 4.320 -0.008 0.000 0.200 77 K C 0.135 176.718 176.600 -0.029 0.000 1.030 77 K CA 0.155 56.368 56.287 -0.123 0.000 1.097 77 K CB 0.567 33.050 32.500 -0.028 0.000 0.862 77 K HN 0.706 nan 8.250 nan 0.000 0.534 78 A N 1.756 124.487 122.820 -0.148 0.000 2.546 78 A HA 0.047 4.363 4.320 -0.008 0.000 0.243 78 A C 0.883 178.527 177.584 0.100 0.000 1.063 78 A CA 0.189 52.159 52.037 -0.112 0.000 0.757 78 A CB 0.355 18.946 19.000 -0.681 0.000 0.991 78 A HN 0.048 nan 8.150 nan 0.000 0.503 79 R N 0.786 121.347 120.500 0.102 0.000 2.290 79 R HA 0.165 4.501 4.340 -0.008 0.000 0.197 79 R C -0.518 175.826 176.300 0.072 0.000 0.913 79 R CA 0.901 57.055 56.100 0.090 0.000 1.040 79 R CB -0.411 29.934 30.300 0.074 0.000 0.992 79 R HN 0.968 nan 8.270 nan 0.000 0.500 80 D N -2.728 117.735 120.400 0.105 0.000 2.768 80 D HA 0.619 5.255 4.640 -0.008 0.000 0.327 80 D C 0.227 176.654 176.300 0.212 0.000 1.302 80 D CA -0.248 53.823 54.000 0.119 0.000 0.897 80 D CB 0.769 41.630 40.800 0.102 0.000 1.420 80 D HN 0.060 nan 8.370 nan 0.000 0.494 81 G N -1.492 107.439 108.800 0.218 0.000 2.316 81 G HA2 0.446 4.401 3.960 -0.008 0.000 0.349 81 G HA3 0.446 4.401 3.960 -0.008 0.000 0.349 81 G C -2.177 172.879 174.900 0.259 0.000 1.274 81 G CA -0.469 44.817 45.100 0.309 0.000 1.018 81 G HN 1.034 nan 8.290 nan 0.000 0.486 82 L N -0.498 120.906 121.223 0.303 0.000 2.365 82 L HA 0.948 5.283 4.340 -0.008 0.000 0.273 82 L C -0.842 176.200 176.870 0.286 0.000 1.000 82 L CA -1.065 53.923 54.840 0.246 0.000 0.819 82 L CB 1.690 43.883 42.059 0.223 0.000 1.284 82 L HN 1.070 nan 8.230 nan 0.000 0.418 83 L N 5.674 127.025 121.223 0.213 0.000 2.322 83 L HA 0.634 4.969 4.340 -0.008 0.000 0.281 83 L C -1.103 175.834 176.870 0.111 0.000 1.014 83 L CA -0.068 54.886 54.840 0.190 0.000 0.815 83 L CB 1.322 43.472 42.059 0.151 0.000 1.247 83 L HN 0.573 nan 8.230 nan 0.000 0.421 84 I N 5.208 125.837 120.570 0.099 0.000 2.362 84 I HA 0.573 4.738 4.170 -0.008 0.000 0.289 84 I C -0.130 176.007 176.117 0.033 0.000 0.994 84 I CA -0.573 60.747 61.300 0.035 0.000 1.158 84 I CB 1.697 39.719 38.000 0.036 0.000 1.315 84 I HN 0.779 nan 8.210 nan 0.000 0.451 85 A N 7.087 129.908 122.820 0.002 0.000 2.258 85 A HA 0.704 5.020 4.320 -0.008 0.000 0.316 85 A C -0.587 176.988 177.584 -0.015 0.000 1.279 85 A CA -0.458 51.580 52.037 0.002 0.000 0.876 85 A CB 0.793 19.794 19.000 0.001 0.000 1.170 85 A HN 0.457 nan 8.150 nan 0.000 0.520 86 V N 2.351 122.261 119.914 -0.006 0.000 2.384 86 V HA 0.684 4.800 4.120 -0.008 0.000 0.287 86 V C 0.263 176.356 176.094 -0.002 0.000 1.020 86 V CA -0.263 62.034 62.300 -0.005 0.000 0.850 86 V CB 1.231 33.059 31.823 0.008 0.000 0.987 86 V HN 0.882 nan 8.190 nan 0.000 0.436 87 S N 3.170 118.868 115.700 -0.003 0.000 2.750 87 S HA 0.360 4.825 4.470 -0.008 0.000 0.276 87 S C 0.149 174.764 174.600 0.025 0.000 1.165 87 S CA -0.523 57.685 58.200 0.014 0.000 1.047 87 S CB 0.804 63.999 63.200 -0.009 0.000 1.056 87 S HN 0.704 nan 8.310 nan 0.000 0.481 88 Y N 4.964 125.239 120.300 -0.042 0.000 2.040 88 Y HA -0.232 4.314 4.550 -0.007 0.000 0.275 88 Y C 2.469 178.343 175.900 -0.043 0.000 1.171 88 Y CA 3.026 61.099 58.100 -0.045 0.000 1.123 88 Y CB -0.504 37.929 38.460 -0.045 0.000 0.963 88 Y HN 0.781 nan 8.280 nan 0.000 0.493 89 S N -1.098 114.638 115.700 0.060 0.000 2.406 89 S HA 0.071 4.536 4.470 -0.008 0.000 0.228 89 S C 1.951 176.500 174.600 -0.086 0.000 1.020 89 S CA 0.982 59.163 58.200 -0.032 0.000 0.965 89 S CB -0.739 62.505 63.200 0.073 0.000 0.798 89 S HN 1.147 nan 8.310 nan 0.000 0.488 90 G N 1.525 110.290 108.800 -0.058 0.000 2.179 90 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.260 90 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.260 90 G C 0.549 175.433 174.900 -0.026 0.000 0.977 90 G CA 0.348 45.416 45.100 -0.052 0.000 0.641 90 G HN 0.547 nan 8.290 nan 0.000 0.533 91 N N 0.126 118.818 118.700 -0.012 0.000 2.184 91 N HA 0.112 4.848 4.740 -0.008 0.000 0.206 91 N C 0.357 175.868 175.510 0.001 0.000 1.151 91 N CA 0.531 53.581 53.050 -0.001 0.000 0.878 91 N CB 0.502 38.991 38.487 0.003 0.000 1.014 91 N HN 0.331 nan 8.380 nan 0.000 0.512 92 T N 1.892 116.439 114.554 -0.012 0.000 2.769 92 T HA 0.055 4.400 4.350 -0.008 0.000 0.293 92 T C 1.681 176.348 174.700 -0.056 0.000 0.931 92 T CA -0.189 61.888 62.100 -0.039 0.000 1.139 92 T CB 1.020 69.857 68.868 -0.052 0.000 0.881 92 T HN -0.004 nan 8.240 nan 0.000 0.532 93 I N 3.741 124.274 120.570 -0.061 0.000 2.226 93 I HA -0.129 4.037 4.170 -0.008 0.000 0.245 93 I C 2.002 178.042 176.117 -0.128 0.000 1.100 93 I CA 1.708 63.005 61.300 -0.005 0.000 1.374 93 I CB -0.225 37.815 38.000 0.067 0.000 1.057 93 I HN 0.617 nan 8.210 nan 0.000 0.413 94 E N -0.250 119.667 120.200 -0.473 0.000 2.058 94 E HA -0.205 4.141 4.350 -0.008 0.000 0.194 94 E C 2.141 178.569 176.600 -0.287 0.000 0.997 94 E CA 2.260 58.214 56.400 -0.743 0.000 0.801 94 E CB -0.666 28.530 29.700 -0.840 0.000 0.746 94 E HN 0.477 nan 8.360 nan 0.000 0.450 95 T N 0.988 115.440 114.554 -0.170 0.000 2.821 95 T HA -0.057 4.288 4.350 -0.008 0.000 0.267 95 T C 1.865 176.572 174.700 0.011 0.000 1.046 95 T CA 0.762 62.821 62.100 -0.069 0.000 1.139 95 T CB -0.195 68.637 68.868 -0.059 0.000 0.871 95 T HN 0.056 nan 8.240 nan 0.000 0.454 96 L N -0.512 120.738 121.223 0.044 0.000 2.046 96 L HA -0.104 4.231 4.340 -0.008 0.000 0.208 96 L C 2.433 179.401 176.870 0.164 0.000 1.077 96 L CA 1.457 56.352 54.840 0.092 0.000 0.747 96 L CB -0.685 41.433 42.059 0.099 0.000 0.896 96 L HN 0.214 nan 8.230 nan 0.000 0.432 97 Y N 0.921 121.221 120.300 0.001 0.000 2.128 97 Y HA -0.298 4.247 4.550 -0.007 0.000 0.284 97 Y C 3.157 179.091 175.900 0.057 0.000 1.154 97 Y CA 1.933 60.058 58.100 0.042 0.000 1.149 97 Y CB -1.127 37.354 38.460 0.035 0.000 0.976 97 Y HN 0.362 nan 8.280 nan 0.000 0.505 98 T N -3.107 111.555 114.554 0.181 0.000 2.788 98 T HA -0.150 4.195 4.350 -0.008 0.000 0.268 98 T C 1.968 176.764 174.700 0.159 0.000 1.044 98 T CA 1.536 63.710 62.100 0.124 0.000 1.139 98 T CB -1.076 67.812 68.868 0.035 0.000 0.867 98 T HN 0.111 nan 8.240 nan 0.000 0.454 99 V N 1.620 121.603 119.914 0.115 0.000 2.453 99 V HA -0.062 4.053 4.120 -0.008 0.000 0.247 99 V C 2.985 179.138 176.094 0.098 0.000 1.048 99 V CA 1.579 63.934 62.300 0.093 0.000 1.049 99 V CB -0.518 31.334 31.823 0.049 0.000 0.672 99 V HN 0.468 nan 8.190 nan 0.000 0.457 100 E N -0.417 119.839 120.200 0.093 0.000 2.077 100 E HA -0.252 4.093 4.350 -0.008 0.000 0.193 100 E C 2.058 178.713 176.600 0.091 0.000 0.989 100 E CA 1.679 58.116 56.400 0.061 0.000 0.800 100 E CB -0.363 29.342 29.700 0.008 0.000 0.746 100 E HN 0.769 nan 8.360 nan 0.000 0.452 101 Y N 1.504 121.821 120.300 0.028 0.000 2.128 101 Y HA -0.254 4.292 4.550 -0.007 0.000 0.284 101 Y C 2.348 178.261 175.900 0.022 0.000 1.154 101 Y CA 1.946 60.066 58.100 0.034 0.000 1.149 101 Y CB -0.355 38.142 38.460 0.062 0.000 0.976 101 Y HN 0.015 nan 8.280 nan 0.000 0.505 102 A N 0.384 123.302 122.820 0.163 0.000 1.902 102 A HA -0.218 4.097 4.320 -0.008 0.000 0.217 102 A C 2.194 179.773 177.584 -0.010 0.000 1.181 102 A CA 2.050 54.128 52.037 0.068 0.000 0.623 102 A CB -0.620 18.462 19.000 0.136 0.000 0.818 102 A HN 0.553 nan 8.150 nan 0.000 0.443 103 K N -0.674 119.740 120.400 0.023 0.000 2.057 103 K HA -0.121 4.195 4.320 -0.008 0.000 0.207 103 K C 2.314 178.888 176.600 -0.044 0.000 1.049 103 K CA 1.489 57.791 56.287 0.024 0.000 0.931 103 K CB -0.190 32.339 32.500 0.047 0.000 0.714 103 K HN 0.388 nan 8.250 nan 0.000 0.440 104 R N 0.251 120.694 120.500 -0.096 0.000 2.092 104 R HA -0.015 4.321 4.340 -0.008 0.000 0.231 104 R C 1.748 177.940 176.300 -0.180 0.000 1.119 104 R CA 0.884 56.904 56.100 -0.134 0.000 0.970 104 R CB 0.027 30.232 30.300 -0.159 0.000 0.864 104 R HN 0.040 nan 8.270 nan 0.000 0.440 105 R N 0.602 120.941 120.500 -0.269 0.000 2.317 105 R HA 0.134 4.469 4.340 -0.008 0.000 0.208 105 R C 0.175 176.399 176.300 -0.127 0.000 0.914 105 R CA -0.019 55.931 56.100 -0.251 0.000 1.060 105 R CB -0.094 29.952 30.300 -0.423 0.000 1.015 105 R HN 0.223 nan 8.270 nan 0.000 0.498 106 R N 0.400 120.846 120.500 -0.090 0.000 3.641 106 R HA -0.160 4.176 4.340 -0.008 0.000 0.286 106 R C -0.430 175.857 176.300 -0.022 0.000 1.153 106 R CA 0.597 56.663 56.100 -0.056 0.000 0.775 106 R CB -2.307 27.956 30.300 -0.061 0.000 1.215 106 R HN 0.211 nan 8.270 nan 0.000 0.474 107 I N 2.723 123.293 120.570 0.001 0.000 2.352 107 I HA 0.183 4.349 4.170 -0.008 0.000 0.290 107 I C -1.500 174.682 176.117 0.108 0.000 1.036 107 I CA -2.206 59.127 61.300 0.056 0.000 1.336 107 I CB 0.829 38.870 38.000 0.068 0.000 1.407 107 I HN -0.190 nan 8.210 nan 0.000 0.497 108 P HA 0.172 nan 4.420 nan 0.000 0.268 108 P C -1.008 176.411 177.300 0.198 0.000 1.205 108 P CA -0.194 63.036 63.100 0.215 0.000 0.771 108 P CB 0.944 32.751 31.700 0.178 0.000 0.858 109 A N 2.713 125.656 122.820 0.206 0.000 2.449 109 A HA 0.627 4.942 4.320 -0.008 0.000 0.302 109 A C -1.111 176.429 177.584 -0.072 0.000 1.048 109 A CA -0.620 51.457 52.037 0.066 0.000 0.708 109 A CB 1.501 20.536 19.000 0.058 0.000 1.274 109 A HN 0.281 nan 8.150 nan 0.000 0.410 110 V N 1.295 121.142 119.914 -0.111 0.000 2.540 110 V HA 0.735 4.850 4.120 -0.008 0.000 0.302 110 V C 0.485 176.478 176.094 -0.168 0.000 1.035 110 V CA -0.333 61.826 62.300 -0.234 0.000 0.873 110 V CB 1.472 33.051 31.823 -0.407 0.000 0.992 110 V HN 1.310 nan 8.190 nan 0.000 0.428 111 A N 5.725 128.445 122.820 -0.168 0.000 2.312 111 A HA 0.910 5.225 4.320 -0.008 0.000 0.328 111 A C -0.661 176.856 177.584 -0.111 0.000 1.158 111 A CA -0.518 51.452 52.037 -0.112 0.000 0.821 111 A CB 0.636 19.578 19.000 -0.097 0.000 1.170 111 A HN 0.779 nan 8.150 nan 0.000 0.490 112 I N 1.476 121.999 120.570 -0.077 0.000 2.447 112 I HA 0.564 4.729 4.170 -0.008 0.000 0.287 112 I C -0.014 176.067 176.117 -0.060 0.000 1.023 112 I CA -0.070 61.192 61.300 -0.063 0.000 1.083 112 I CB 2.164 40.141 38.000 -0.039 0.000 1.245 112 I HN 0.731 nan 8.210 nan 0.000 0.434 113 T N 1.532 116.035 114.554 -0.085 0.000 2.749 113 T HA 0.190 4.536 4.350 -0.008 0.000 0.310 113 T C 0.641 175.226 174.700 -0.193 0.000 1.496 113 T CA 0.119 62.141 62.100 -0.130 0.000 1.006 113 T CB 1.553 70.353 68.868 -0.113 0.000 1.457 113 T HN 0.700 nan 8.240 nan 0.000 0.497 114 T N -0.866 113.491 114.554 -0.328 0.000 3.081 114 T HA 0.567 4.912 4.350 -0.008 0.000 0.255 114 T C 1.262 175.831 174.700 -0.218 0.000 1.113 114 T CA 1.324 63.222 62.100 -0.335 0.000 1.082 114 T CB -0.050 68.475 68.868 -0.572 0.000 0.939 114 T HN 1.389 nan 8.240 nan 0.000 0.506 115 G N -0.037 108.655 108.800 -0.180 0.000 2.458 115 G HA2 0.445 4.401 3.960 -0.008 0.000 0.066 115 G HA3 0.445 4.401 3.960 -0.008 0.000 0.066 115 G C 0.396 175.239 174.900 -0.095 0.000 0.986 115 G CA 0.117 45.145 45.100 -0.119 0.000 1.131 115 G HN 1.262 nan 8.290 nan 0.000 0.453 116 G N -0.146 108.608 108.800 -0.076 0.000 2.598 116 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.269 116 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.269 116 G C 0.953 175.830 174.900 -0.039 0.000 1.289 116 G CA 1.187 46.256 45.100 -0.052 0.000 0.926 116 G HN 1.045 nan 8.290 nan 0.000 0.567 117 R N -0.952 119.532 120.500 -0.025 0.000 2.096 117 R HA -0.015 4.320 4.340 -0.008 0.000 0.235 117 R C 2.767 179.055 176.300 -0.021 0.000 1.127 117 R CA 1.561 57.651 56.100 -0.016 0.000 0.968 117 R CB -0.416 29.882 30.300 -0.002 0.000 0.861 117 R HN 0.410 nan 8.270 nan 0.000 0.440 118 L N 0.928 122.135 121.223 -0.027 0.000 2.081 118 L HA -0.141 4.194 4.340 -0.008 0.000 0.212 118 L C 2.073 178.916 176.870 -0.044 0.000 1.080 118 L CA 1.963 56.784 54.840 -0.032 0.000 0.754 118 L CB -0.599 41.437 42.059 -0.038 0.000 0.893 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 A N -1.744 121.045 122.820 -0.051 0.000 2.168 119 A HA -0.082 4.234 4.320 -0.008 0.000 0.215 119 A C 1.711 179.269 177.584 -0.043 0.000 1.152 119 A CA 0.890 52.894 52.037 -0.054 0.000 0.716 119 A CB -0.297 18.667 19.000 -0.060 0.000 0.794 119 A HN 0.598 nan 8.150 nan 0.000 0.465 120 Q N -1.118 118.662 119.800 -0.033 0.000 2.198 120 Q HA 0.273 4.608 4.340 -0.008 0.000 0.209 120 Q C 0.732 176.722 176.000 -0.017 0.000 0.848 120 Q CA 0.028 55.817 55.803 -0.023 0.000 0.974 120 Q CB 0.502 29.229 28.738 -0.018 0.000 1.115 120 Q HN 0.552 nan 8.270 nan 0.000 0.494 121 M N -0.814 118.772 119.600 -0.023 0.000 2.494 121 M HA 0.182 4.657 4.480 -0.008 0.000 0.232 121 M C 0.698 176.992 176.300 -0.009 0.000 1.137 121 M CA 0.399 55.691 55.300 -0.012 0.000 1.012 121 M CB -0.034 32.559 32.600 -0.012 0.000 1.567 121 M HN 0.344 nan 8.290 nan 0.000 0.486 122 G N 1.355 110.142 108.800 -0.022 0.000 2.148 122 G HA2 -0.204 3.752 3.960 -0.008 0.000 0.254 122 G HA3 -0.204 3.752 3.960 -0.008 0.000 0.254 122 G C 0.159 175.015 174.900 -0.073 0.000 0.981 122 G CA 0.399 45.495 45.100 -0.007 0.000 0.670 122 G HN 0.522 nan 8.290 nan 0.000 0.528 123 V N -2.897 116.903 119.914 -0.189 0.000 2.850 123 V HA 0.887 5.002 4.120 -0.008 0.000 0.315 123 V C -1.968 173.884 176.094 -0.404 0.000 1.064 123 V CA -2.901 59.102 62.300 -0.495 0.000 0.979 123 V CB 1.618 33.219 31.823 -0.370 0.000 1.039 123 V HN 0.014 nan 8.190 nan 0.000 0.452 124 P HA 0.260 nan 4.420 nan 0.000 0.262 124 P C -0.441 176.755 177.300 -0.172 0.000 1.182 124 P CA 0.602 63.575 63.100 -0.212 0.000 0.761 124 P CB 0.236 31.877 31.700 -0.098 0.000 0.795 125 T N 2.298 116.803 114.554 -0.081 0.000 2.879 125 T HA 0.345 4.690 4.350 -0.008 0.000 0.290 125 T C -0.538 174.143 174.700 -0.032 0.000 0.993 125 T CA -0.473 61.578 62.100 -0.082 0.000 0.975 125 T CB 1.092 69.915 68.868 -0.075 0.000 0.981 125 T HN -0.056 nan 8.240 nan 0.000 0.439 126 V N 4.881 124.763 119.914 -0.052 0.000 2.350 126 V HA 0.403 4.518 4.120 -0.008 0.000 0.276 126 V C -0.074 175.997 176.094 -0.037 0.000 1.028 126 V CA -0.858 61.434 62.300 -0.013 0.000 0.860 126 V CB 0.941 32.759 31.823 -0.008 0.000 0.990 126 V HN 0.725 nan 8.190 nan 0.000 0.453 127 I N 6.442 126.992 120.570 -0.035 0.000 2.331 127 I HA 0.372 4.538 4.170 -0.008 0.000 0.292 127 I C 0.227 176.310 176.117 -0.058 0.000 0.998 127 I CA -0.058 61.206 61.300 -0.061 0.000 1.267 127 I CB 1.581 39.545 38.000 -0.060 0.000 1.386 127 I HN 0.499 nan 8.210 nan 0.000 0.476 128 V N 5.717 125.582 119.914 -0.082 0.000 2.850 128 V HA 0.691 4.807 4.120 -0.008 0.000 0.315 128 V C -2.535 173.501 176.094 -0.097 0.000 1.064 128 V CA -2.257 60.001 62.300 -0.069 0.000 0.979 128 V CB 1.217 33.011 31.823 -0.047 0.000 1.039 128 V HN 0.491 nan 8.190 nan 0.000 0.452 129 P HA 0.261 nan 4.420 nan 0.000 0.269 129 P C -0.577 176.648 177.300 -0.125 0.000 1.215 129 P CA -0.134 62.892 63.100 -0.123 0.000 0.780 129 P CB 0.294 31.900 31.700 -0.156 0.000 0.898 130 K N 0.875 121.210 120.400 -0.108 0.000 2.120 130 K HA 0.681 4.997 4.320 -0.008 0.000 0.245 130 K C 0.051 176.603 176.600 -0.080 0.000 1.024 130 K CA -0.500 55.794 56.287 0.012 0.000 0.906 130 K CB 0.625 33.134 32.500 0.015 0.000 1.051 130 K HN 0.532 nan 8.250 nan 0.000 0.491 131 A N -0.127 122.720 122.820 0.046 0.000 2.535 131 A HA 0.307 4.622 4.320 -0.008 0.000 0.296 131 A C 0.611 178.170 177.584 -0.042 0.000 1.248 131 A CA -0.303 51.686 52.037 -0.080 0.000 0.686 131 A CB 0.623 19.551 19.000 -0.120 0.000 1.315 131 A HN 0.662 nan 8.150 nan 0.000 0.460 132 S N -0.851 114.812 115.700 -0.061 0.000 2.453 132 S HA 0.428 4.893 4.470 -0.008 0.000 0.231 132 S C 0.710 175.237 174.600 -0.121 0.000 1.005 132 S CA 1.242 59.404 58.200 -0.064 0.000 0.949 132 S CB -0.323 62.843 63.200 -0.057 0.000 0.774 132 S HN 2.326 nan 8.310 nan 0.000 0.510 133 A N 0.482 123.157 122.820 -0.242 0.000 2.608 133 A HA 0.681 4.997 4.320 -0.008 0.000 0.292 133 A C -2.574 174.648 177.584 -0.603 0.000 1.066 133 A CA -1.352 50.484 52.037 -0.335 0.000 0.676 133 A CB 0.174 19.060 19.000 -0.190 0.000 1.277 133 A HN -0.006 nan 8.150 nan 0.000 0.413 134 P HA -0.261 nan 4.420 nan 0.000 0.216 134 P C 1.540 178.666 177.300 -0.291 0.000 1.157 134 P CA 2.207 64.920 63.100 -0.645 0.000 0.880 134 P CB -0.075 31.458 31.700 -0.278 0.000 0.791 135 R N -0.226 120.181 120.500 -0.154 0.000 2.120 135 R HA 0.001 4.337 4.340 -0.008 0.000 0.234 135 R C 1.975 178.327 176.300 0.086 0.000 1.123 135 R CA 1.712 57.811 56.100 -0.001 0.000 0.975 135 R CB -1.450 28.877 30.300 0.045 0.000 0.866 135 R HN 0.055 nan 8.270 nan 0.000 0.446 136 A N 1.051 123.838 122.820 -0.054 0.000 2.206 136 A HA 0.266 4.582 4.320 -0.008 0.000 0.211 136 A C 1.941 179.625 177.584 0.166 0.000 1.158 136 A CA 0.815 52.862 52.037 0.017 0.000 0.761 136 A CB -0.078 18.816 19.000 -0.177 0.000 0.801 136 A HN 0.491 nan 8.150 nan 0.000 0.473 137 A N -0.802 121.981 122.820 -0.062 0.000 2.415 137 A HA 0.433 4.748 4.320 -0.008 0.000 0.248 137 A C 1.496 178.978 177.584 -0.169 0.000 1.299 137 A CA 0.112 52.087 52.037 -0.103 0.000 0.899 137 A CB -0.470 18.483 19.000 -0.078 0.000 0.997 137 A HN 0.440 nan 8.150 nan 0.000 0.506 138 L N 0.880 121.934 121.223 -0.282 0.000 2.013 138 L HA -0.061 4.274 4.340 -0.008 0.000 0.212 138 L C -0.863 175.764 176.870 -0.405 0.000 1.073 138 L CA 2.634 57.269 54.840 -0.342 0.000 0.753 138 L CB -1.002 40.831 42.059 -0.378 0.000 0.890 138 L HN 0.185 nan 8.230 nan 0.000 0.432 139 P HA -0.198 nan 4.420 nan 0.000 0.216 139 P C 1.421 178.642 177.300 -0.132 0.000 1.153 139 P CA 1.617 64.498 63.100 -0.365 0.000 0.848 139 P CB -0.322 31.148 31.700 -0.383 0.000 0.787 140 Q N -0.193 119.551 119.800 -0.093 0.000 2.123 140 Q HA -0.077 4.259 4.340 -0.008 0.000 0.199 140 Q C 2.164 178.162 176.000 -0.004 0.000 0.966 140 Q CA 1.352 57.142 55.803 -0.020 0.000 0.845 140 Q CB -1.434 27.286 28.738 -0.030 0.000 0.907 140 Q HN 0.277 nan 8.270 nan 0.000 0.439 141 L N 0.304 121.517 121.223 -0.016 0.000 2.017 141 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 141 L C 2.558 179.439 176.870 0.018 0.000 1.073 141 L CA 0.901 55.749 54.840 0.012 0.000 0.745 141 L CB -0.537 41.535 42.059 0.022 0.000 0.894 141 L HN 0.181 nan 8.230 nan 0.000 0.432 142 L N -0.227 120.997 121.223 0.003 0.000 2.027 142 L HA -0.161 4.174 4.340 -0.008 0.000 0.206 142 L C 2.749 179.650 176.870 0.051 0.000 1.074 142 L CA 2.478 57.344 54.840 0.043 0.000 0.745 142 L CB -0.820 41.269 42.059 0.048 0.000 0.898 142 L HN 0.427 nan 8.230 nan 0.000 0.433 143 T N -2.952 111.618 114.554 0.027 0.000 2.867 143 T HA -0.054 4.291 4.350 -0.008 0.000 0.268 143 T C 1.912 176.669 174.700 0.095 0.000 1.057 143 T CA 0.904 63.012 62.100 0.013 0.000 1.136 143 T CB -0.854 68.030 68.868 0.026 0.000 0.874 143 T HN 0.360 nan 8.240 nan 0.000 0.466 144 A N 2.134 125.027 122.820 0.121 0.000 1.883 144 A HA 0.246 4.562 4.320 -0.008 0.000 0.217 144 A C 2.855 180.512 177.584 0.123 0.000 1.186 144 A CA 2.075 54.201 52.037 0.147 0.000 0.624 144 A CB -1.483 17.561 19.000 0.074 0.000 0.822 144 A HN 0.764 nan 8.150 nan 0.000 0.444 145 A N -0.474 122.393 122.820 0.078 0.000 1.930 145 A HA -0.002 4.313 4.320 -0.008 0.000 0.217 145 A C 2.174 179.817 177.584 0.098 0.000 1.175 145 A CA 1.434 53.517 52.037 0.076 0.000 0.627 145 A CB -0.590 18.456 19.000 0.077 0.000 0.815 145 A HN 0.475 nan 8.150 nan 0.000 0.443 146 L N -1.306 119.960 121.223 0.072 0.000 2.046 146 L HA -0.200 4.136 4.340 -0.008 0.000 0.208 146 L C 2.653 179.510 176.870 -0.022 0.000 1.077 146 L CA 1.270 56.124 54.840 0.023 0.000 0.747 146 L CB -0.740 41.280 42.059 -0.065 0.000 0.896 146 L HN 0.465 nan 8.230 nan 0.000 0.432 147 H N -0.743 118.366 119.070 0.065 0.000 2.387 147 H HA -0.113 4.439 4.556 -0.007 0.000 0.299 147 H C 2.412 177.819 175.328 0.131 0.000 1.090 147 H CA 1.608 57.701 56.048 0.076 0.000 1.332 147 H CB -0.143 29.667 29.762 0.080 0.000 1.386 147 H HN 0.149 nan 8.280 nan 0.000 0.516 148 V N 0.522 120.587 119.914 0.251 0.000 2.287 148 V HA -0.212 3.904 4.120 -0.008 0.000 0.248 148 V C 2.804 179.026 176.094 0.215 0.000 1.053 148 V CA 1.382 63.813 62.300 0.217 0.000 1.027 148 V CB -0.692 31.122 31.823 -0.015 0.000 0.646 148 V HN 0.174 nan 8.190 nan 0.000 0.447 149 V N 0.280 120.293 119.914 0.165 0.000 2.343 149 V HA -0.262 3.854 4.120 -0.008 0.000 0.247 149 V C 2.720 178.885 176.094 0.119 0.000 1.051 149 V CA 2.026 64.429 62.300 0.172 0.000 1.036 149 V CB -1.174 30.676 31.823 0.044 0.000 0.654 149 V HN 0.563 nan 8.190 nan 0.000 0.451 150 A N -0.225 122.620 122.820 0.041 0.000 1.908 150 A HA -0.226 4.090 4.320 -0.008 0.000 0.218 150 A C 2.217 179.836 177.584 0.058 0.000 1.181 150 A CA 1.940 53.979 52.037 0.003 0.000 0.627 150 A CB -0.450 18.552 19.000 0.004 0.000 0.818 150 A HN 0.431 nan 8.150 nan 0.000 0.445 151 K N -0.376 120.096 120.400 0.121 0.000 2.057 151 K HA 0.017 4.333 4.320 -0.008 0.000 0.206 151 K C 1.834 178.476 176.600 0.070 0.000 1.050 151 K CA 1.281 57.626 56.287 0.097 0.000 0.935 151 K CB -0.928 31.658 32.500 0.145 0.000 0.715 151 K HN 0.335 nan 8.250 nan 0.000 0.439 152 V N -0.567 119.410 119.914 0.106 0.000 2.446 152 V HA -0.132 3.984 4.120 -0.008 0.000 0.244 152 V C 1.513 177.484 176.094 -0.206 0.000 1.039 152 V CA 1.340 63.617 62.300 -0.039 0.000 1.045 152 V CB -0.390 31.400 31.823 -0.054 0.000 0.681 152 V HN 0.163 nan 8.190 nan 0.000 0.459 153 Y N 0.247 120.530 120.300 -0.027 0.000 2.481 153 Y HA 0.438 4.984 4.550 -0.007 0.000 0.258 153 Y C 1.965 177.808 175.900 -0.096 0.000 1.103 153 Y CA 0.466 58.524 58.100 -0.070 0.000 1.287 153 Y CB 0.153 38.538 38.460 -0.124 0.000 1.108 153 Y HN 0.313 nan 8.280 nan 0.000 0.529 154 G N 1.466 110.282 108.800 0.026 0.000 2.198 154 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.260 154 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.260 154 G C 0.041 174.895 174.900 -0.077 0.000 1.025 154 G CA 0.168 45.252 45.100 -0.025 0.000 0.769 154 G HN 0.323 nan 8.290 nan 0.000 0.507 155 I N 0.338 120.819 120.570 -0.148 0.000 2.472 155 I HA 0.210 4.376 4.170 -0.008 0.000 0.290 155 I C 0.429 176.388 176.117 -0.263 0.000 1.016 155 I CA -0.583 60.533 61.300 -0.307 0.000 1.348 155 I CB 1.017 38.607 38.000 -0.683 0.000 1.417 155 I HN 0.096 nan 8.210 nan 0.000 0.521 156 D N 5.482 125.739 120.400 -0.238 0.000 2.374 156 D HA 0.079 4.714 4.640 -0.008 0.000 0.240 156 D C 0.731 176.889 176.300 -0.237 0.000 1.229 156 D CA -0.300 53.581 54.000 -0.198 0.000 0.895 156 D CB 1.070 41.771 40.800 -0.164 0.000 1.046 156 D HN 0.312 nan 8.370 nan 0.000 0.498 157 V N 0.862 120.642 119.914 -0.222 0.000 3.649 157 V HA 0.179 4.294 4.120 -0.008 0.000 0.275 157 V C 0.601 176.547 176.094 -0.247 0.000 1.281 157 V CA -0.285 61.897 62.300 -0.198 0.000 1.143 157 V CB -1.258 30.463 31.823 -0.170 0.000 0.892 157 V HN 0.671 nan 8.190 nan 0.000 0.441 158 K N 0.983 121.232 120.400 -0.252 0.000 3.244 158 K HA -0.134 4.182 4.320 -0.008 0.000 0.270 158 K C -0.087 176.375 176.600 -0.230 0.000 1.016 158 K CA 0.324 56.449 56.287 -0.270 0.000 0.754 158 K CB -1.444 30.831 32.500 -0.374 0.000 1.326 158 K HN 0.456 nan 8.250 nan 0.000 0.465 159 I N 2.328 122.782 120.570 -0.193 0.000 2.741 159 I HA -0.004 4.162 4.170 -0.008 0.000 0.288 159 I C -0.997 175.059 176.117 -0.102 0.000 1.192 159 I CA -1.314 59.889 61.300 -0.161 0.000 1.426 159 I CB -0.494 37.415 38.000 -0.152 0.000 1.367 159 I HN 0.142 nan 8.210 nan 0.000 0.563 160 P HA 0.113 nan 4.420 nan 0.000 0.275 160 P C 0.588 177.879 177.300 -0.015 0.000 1.227 160 P CA -0.327 62.747 63.100 -0.044 0.000 0.781 160 P CB 0.786 32.490 31.700 0.007 0.000 0.906 161 E N 2.269 122.456 120.200 -0.022 0.000 2.106 161 E HA -0.012 4.334 4.350 -0.008 0.000 0.192 161 E C 0.725 177.336 176.600 0.018 0.000 0.984 161 E CA 1.024 57.421 56.400 -0.003 0.000 0.806 161 E CB -0.373 29.318 29.700 -0.015 0.000 0.750 161 E HN 0.570 nan 8.360 nan 0.000 0.458 162 G N -0.087 108.729 108.800 0.026 0.000 2.561 162 G HA2 0.514 4.470 3.960 -0.008 0.000 0.310 162 G HA3 0.514 4.470 3.960 -0.008 0.000 0.310 162 G C -1.464 173.477 174.900 0.067 0.000 1.292 162 G CA -0.826 44.302 45.100 0.046 0.000 0.811 162 G HN 0.057 nan 8.290 nan 0.000 0.482 163 L N 0.145 121.418 121.223 0.083 0.000 2.301 163 L HA 0.535 4.871 4.340 -0.008 0.000 0.264 163 L C -0.173 176.756 176.870 0.097 0.000 1.016 163 L CA -1.197 53.711 54.840 0.113 0.000 0.821 163 L CB 1.907 44.055 42.059 0.148 0.000 1.346 163 L HN 0.386 nan 8.230 nan 0.000 0.429 164 E N 1.284 121.553 120.200 0.114 0.000 2.398 164 E HA 0.202 4.548 4.350 -0.008 0.000 0.263 164 E C -2.281 174.362 176.600 0.073 0.000 1.046 164 E CA -1.598 54.859 56.400 0.095 0.000 0.908 164 E CB 0.137 29.905 29.700 0.115 0.000 0.963 164 E HN 0.230 nan 8.360 nan 0.000 0.431 165 P HA 0.122 nan 4.420 nan 0.000 0.269 165 P C -2.428 174.885 177.300 0.023 0.000 1.215 165 P CA -1.058 62.061 63.100 0.032 0.000 0.780 165 P CB -0.436 31.279 31.700 0.026 0.000 0.898 166 P HA -0.030 nan 4.420 nan 0.000 0.264 166 P C -0.156 177.140 177.300 -0.007 0.000 1.183 166 P CA 0.479 63.562 63.100 -0.029 0.000 0.763 166 P CB 0.056 31.721 31.700 -0.058 0.000 0.807 167 N N 2.994 121.694 118.700 -0.001 0.000 2.558 167 N HA 0.020 4.755 4.740 -0.008 0.000 0.233 167 N C 0.745 176.268 175.510 0.022 0.000 1.038 167 N CA -0.033 53.032 53.050 0.025 0.000 0.934 167 N CB 0.184 38.705 38.487 0.056 0.000 1.175 167 N HN 0.307 nan 8.380 nan 0.000 0.512 168 E N 2.032 122.244 120.200 0.020 0.000 2.110 168 E HA -0.166 4.179 4.350 -0.008 0.000 0.193 168 E C 1.417 178.054 176.600 0.062 0.000 0.988 168 E CA 1.238 57.656 56.400 0.030 0.000 0.804 168 E CB 0.087 29.783 29.700 -0.007 0.000 0.745 168 E HN 0.711 nan 8.360 nan 0.000 0.458 169 A N 1.625 124.476 122.820 0.051 0.000 1.877 169 A HA -0.179 4.137 4.320 -0.008 0.000 0.216 169 A C 2.214 179.870 177.584 0.121 0.000 1.186 169 A CA 1.177 53.260 52.037 0.077 0.000 0.620 169 A CB -0.572 18.467 19.000 0.066 0.000 0.822 169 A HN 0.227 nan 8.150 nan 0.000 0.443 170 L N 0.019 121.307 121.223 0.109 0.000 2.017 170 L HA -0.102 4.234 4.340 -0.008 0.000 0.208 170 L C 2.224 179.127 176.870 0.056 0.000 1.073 170 L CA 1.757 56.664 54.840 0.113 0.000 0.745 170 L CB -0.524 41.596 42.059 0.103 0.000 0.894 170 L HN 0.434 nan 8.230 nan 0.000 0.432 171 I N -0.913 119.675 120.570 0.031 0.000 2.163 171 I HA -0.364 3.802 4.170 -0.008 0.000 0.243 171 I C 2.390 178.523 176.117 0.028 0.000 1.085 171 I CA 1.566 62.859 61.300 -0.012 0.000 1.347 171 I CB -0.466 37.525 38.000 -0.017 0.000 1.044 171 I HN 0.371 nan 8.210 nan 0.000 0.408 172 H N 0.372 119.445 119.070 0.004 0.000 2.389 172 H HA -0.140 4.412 4.556 -0.008 0.000 0.299 172 H C 2.199 177.557 175.328 0.051 0.000 1.081 172 H CA 1.429 57.490 56.048 0.023 0.000 1.345 172 H CB -0.017 29.757 29.762 0.020 0.000 1.393 172 H HN 0.155 nan 8.280 nan 0.000 0.520 173 K N 0.309 120.804 120.400 0.159 0.000 2.026 173 K HA -0.112 4.204 4.320 -0.008 0.000 0.208 173 K C 1.947 178.626 176.600 0.131 0.000 1.048 173 K CA 1.145 57.526 56.287 0.156 0.000 0.929 173 K CB -0.118 32.517 32.500 0.226 0.000 0.713 173 K HN 0.221 nan 8.250 nan 0.000 0.439 174 L N 0.425 121.704 121.223 0.094 0.000 2.046 174 L HA -0.185 4.151 4.340 -0.008 0.000 0.208 174 L C 2.347 179.326 176.870 0.182 0.000 1.077 174 L CA 0.764 55.688 54.840 0.139 0.000 0.747 174 L CB -0.384 41.703 42.059 0.047 0.000 0.896 174 L HN 0.035 nan 8.230 nan 0.000 0.432 175 V N 0.036 119.992 119.914 0.070 0.000 2.287 175 V HA -0.339 3.776 4.120 -0.008 0.000 0.248 175 V C 2.500 178.616 176.094 0.036 0.000 1.053 175 V CA 2.204 64.526 62.300 0.037 0.000 1.027 175 V CB -0.464 31.273 31.823 -0.143 0.000 0.646 175 V HN 0.521 nan 8.190 nan 0.000 0.447 176 E N -0.076 120.135 120.200 0.018 0.000 2.047 176 E HA -0.234 4.112 4.350 -0.008 0.000 0.191 176 E C 2.233 178.833 176.600 0.002 0.000 0.987 176 E CA 1.480 57.889 56.400 0.016 0.000 0.799 176 E CB -0.080 29.640 29.700 0.032 0.000 0.752 176 E HN 0.693 nan 8.360 nan 0.000 0.449 177 E N -0.538 119.667 120.200 0.009 0.000 2.106 177 E HA -0.155 4.191 4.350 -0.008 0.000 0.192 177 E C 1.767 178.210 176.600 -0.262 0.000 0.984 177 E CA 0.753 57.097 56.400 -0.094 0.000 0.806 177 E CB -0.097 29.566 29.700 -0.061 0.000 0.750 177 E HN 0.307 nan 8.360 nan 0.000 0.458 178 F N 1.506 121.303 119.950 -0.254 0.000 2.661 178 F HA -0.043 4.480 4.527 -0.007 0.000 0.298 178 F C 2.201 177.854 175.800 -0.246 0.000 1.137 178 F CA 0.700 58.444 58.000 -0.426 0.000 1.454 178 F CB 0.032 38.395 39.000 -1.062 0.000 1.103 178 F HN -0.050 nan 8.300 nan 0.000 0.577 179 Q N 0.218 120.000 119.800 -0.030 0.000 2.297 179 Q HA -0.195 4.140 4.340 -0.008 0.000 0.208 179 Q C 1.451 177.420 176.000 -0.052 0.000 0.981 179 Q CA 1.226 57.017 55.803 -0.019 0.000 0.876 179 Q CB -0.149 28.584 28.738 -0.009 0.000 0.921 179 Q HN 0.401 nan 8.270 nan 0.000 0.446 180 K N 0.193 120.527 120.400 -0.109 0.000 2.417 180 K HA 0.113 4.429 4.320 -0.008 0.000 0.196 180 K C -0.323 176.199 176.600 -0.131 0.000 1.023 180 K CA -0.161 56.060 56.287 -0.110 0.000 1.122 180 K CB 0.451 32.877 32.500 -0.124 0.000 0.850 180 K HN -0.057 nan 8.250 nan 0.000 0.521 181 R N 0.490 120.901 120.500 -0.148 0.000 3.188 181 R HA -0.125 4.211 4.340 -0.008 0.000 0.247 181 R C -2.655 173.537 176.300 -0.180 0.000 0.918 181 R CA 0.264 56.291 56.100 -0.122 0.000 0.629 181 R CB -2.078 28.198 30.300 -0.041 0.000 1.087 181 R HN 0.328 nan 8.270 nan 0.000 0.462 182 P HA 0.078 nan 4.420 nan 0.000 0.274 182 P C -0.431 176.739 177.300 -0.216 0.000 1.246 182 P CA -0.104 62.805 63.100 -0.318 0.000 0.795 182 P CB 0.726 32.100 31.700 -0.542 0.000 1.006 183 T N 2.177 116.660 114.554 -0.118 0.000 2.749 183 T HA 0.356 4.702 4.350 -0.008 0.000 0.295 183 T C 0.551 175.161 174.700 -0.150 0.000 0.936 183 T CA -0.102 61.937 62.100 -0.102 0.000 1.060 183 T CB -0.334 68.537 68.868 0.004 0.000 0.904 183 T HN 0.189 nan 8.240 nan 0.000 0.500 184 I N 4.622 125.093 120.570 -0.164 0.000 2.352 184 I HA 0.285 4.450 4.170 -0.008 0.000 0.290 184 I C 0.012 175.988 176.117 -0.234 0.000 1.036 184 I CA -0.446 60.776 61.300 -0.130 0.000 1.336 184 I CB 0.609 38.577 38.000 -0.054 0.000 1.407 184 I HN 0.333 nan 8.210 nan 0.000 0.497 185 I N 5.865 126.312 120.570 -0.204 0.000 2.377 185 I HA 0.713 4.879 4.170 -0.008 0.000 0.293 185 I C 0.156 176.162 176.117 -0.186 0.000 0.987 185 I CA -0.210 60.923 61.300 -0.279 0.000 1.185 185 I CB 1.528 39.374 38.000 -0.257 0.000 1.341 185 I HN 0.679 nan 8.210 nan 0.000 0.455 186 A N 4.572 127.261 122.820 -0.218 0.000 2.612 186 A HA 0.852 5.167 4.320 -0.008 0.000 0.293 186 A C -0.818 176.627 177.584 -0.231 0.000 1.075 186 A CA -0.513 51.416 52.037 -0.180 0.000 0.680 186 A CB 1.411 20.329 19.000 -0.137 0.000 1.279 186 A HN 0.750 nan 8.150 nan 0.000 0.411 187 A N -0.086 122.579 122.820 -0.258 0.000 2.272 187 A HA 0.559 4.875 4.320 -0.008 0.000 0.275 187 A C 0.934 178.280 177.584 -0.397 0.000 1.096 187 A CA 0.543 52.322 52.037 -0.430 0.000 0.822 187 A CB 0.138 18.790 19.000 -0.580 0.000 1.088 187 A HN 1.111 nan 8.150 nan 0.000 0.495 188 E N 0.461 120.351 120.200 -0.516 0.000 2.171 188 E HA -0.175 4.171 4.350 -0.008 0.000 0.197 188 E C 1.901 178.419 176.600 -0.138 0.000 0.997 188 E CA 2.171 58.424 56.400 -0.246 0.000 0.810 188 E CB -0.249 29.356 29.700 -0.157 0.000 0.738 188 E HN 0.716 nan 8.360 nan 0.000 0.467 189 S N -1.036 114.599 115.700 -0.109 0.000 2.555 189 S HA -0.027 4.439 4.470 -0.008 0.000 0.230 189 S C 1.386 175.920 174.600 -0.110 0.000 0.978 189 S CA 0.682 58.862 58.200 -0.034 0.000 0.934 189 S CB -0.038 63.224 63.200 0.102 0.000 0.766 189 S HN 0.268 nan 8.310 nan 0.000 0.533 190 M N 0.344 119.869 119.600 -0.125 0.000 2.603 190 M HA 0.358 4.833 4.480 -0.008 0.000 0.380 190 M C 1.565 177.817 176.300 -0.080 0.000 1.158 190 M CA -0.293 54.937 55.300 -0.117 0.000 0.921 190 M CB 0.577 33.108 32.600 -0.114 0.000 1.417 190 M HN 0.230 nan 8.290 nan 0.000 0.523 191 R N 1.119 121.581 120.500 -0.065 0.000 2.103 191 R HA -0.149 4.187 4.340 -0.008 0.000 0.242 191 R C 1.911 178.272 176.300 0.101 0.000 1.142 191 R CA 2.300 58.419 56.100 0.032 0.000 0.960 191 R CB -0.333 29.978 30.300 0.019 0.000 0.858 191 R HN 0.492 nan 8.270 nan 0.000 0.439 192 G N -0.025 108.775 108.800 -0.001 0.000 2.418 192 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.217 192 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.217 192 G C 1.443 176.369 174.900 0.043 0.000 1.158 192 G CA 0.848 45.951 45.100 0.004 0.000 0.771 192 G HN 0.239 nan 8.290 nan 0.000 0.545 193 V N 1.666 121.585 119.914 0.008 0.000 2.287 193 V HA -0.163 3.952 4.120 -0.008 0.000 0.248 193 V C 3.339 179.495 176.094 0.103 0.000 1.053 193 V CA 2.111 64.453 62.300 0.069 0.000 1.027 193 V CB -1.001 30.848 31.823 0.042 0.000 0.646 193 V HN 0.479 nan 8.190 nan 0.000 0.447 194 A N -1.105 121.746 122.820 0.052 0.000 1.877 194 A HA -0.245 4.071 4.320 -0.008 0.000 0.216 194 A C 2.096 179.656 177.584 -0.039 0.000 1.186 194 A CA 2.025 54.059 52.037 -0.006 0.000 0.620 194 A CB -0.863 18.072 19.000 -0.110 0.000 0.822 194 A HN 0.566 nan 8.150 nan 0.000 0.443 195 Y N -0.571 119.730 120.300 0.002 0.000 2.224 195 Y HA -0.194 4.352 4.550 -0.007 0.000 0.289 195 Y C 2.618 178.531 175.900 0.021 0.000 1.146 195 Y CA 1.874 59.977 58.100 0.005 0.000 1.182 195 Y CB -0.161 38.290 38.460 -0.016 0.000 0.983 195 Y HN 0.332 nan 8.280 nan 0.000 0.524 196 R N 0.407 121.003 120.500 0.159 0.000 2.096 196 R HA -0.123 4.212 4.340 -0.008 0.000 0.235 196 R C 1.930 178.265 176.300 0.059 0.000 1.127 196 R CA 1.645 57.807 56.100 0.104 0.000 0.968 196 R CB -1.071 29.290 30.300 0.101 0.000 0.861 196 R HN 0.192 nan 8.270 nan 0.000 0.440 197 V N 1.383 121.336 119.914 0.066 0.000 2.295 197 V HA -0.259 3.856 4.120 -0.008 0.000 0.246 197 V C 2.468 178.613 176.094 0.085 0.000 1.049 197 V CA 2.274 64.597 62.300 0.038 0.000 1.024 197 V CB -0.635 31.252 31.823 0.107 0.000 0.648 197 V HN 0.442 nan 8.190 nan 0.000 0.447 198 K N 0.256 120.710 120.400 0.090 0.000 2.032 198 K HA -0.251 4.064 4.320 -0.008 0.000 0.209 198 K C 2.020 178.687 176.600 0.111 0.000 1.048 198 K CA 2.063 58.417 56.287 0.112 0.000 0.927 198 K CB -0.235 32.276 32.500 0.018 0.000 0.712 198 K HN 0.447 nan 8.250 nan 0.000 0.441 199 N N 1.012 119.762 118.700 0.083 0.000 2.188 199 N HA -0.131 4.604 4.740 -0.008 0.000 0.184 199 N C 1.575 177.088 175.510 0.004 0.000 1.018 199 N CA 0.977 54.063 53.050 0.061 0.000 0.858 199 N CB -0.151 38.380 38.487 0.073 0.000 0.989 199 N HN 0.295 nan 8.380 nan 0.000 0.426 200 E N 0.154 120.317 120.200 -0.062 0.000 2.077 200 E HA -0.076 4.270 4.350 -0.008 0.000 0.193 200 E C 1.796 178.200 176.600 -0.325 0.000 0.989 200 E CA 0.662 56.934 56.400 -0.212 0.000 0.800 200 E CB -0.326 29.156 29.700 -0.363 0.000 0.746 200 E HN 0.401 nan 8.360 nan 0.000 0.452 201 F N 1.493 121.328 119.950 -0.191 0.000 2.259 201 F HA -0.076 4.447 4.527 -0.007 0.000 0.298 201 F C 2.074 177.835 175.800 -0.066 0.000 1.088 201 F CA 0.863 58.761 58.000 -0.171 0.000 1.358 201 F CB -0.337 38.520 39.000 -0.237 0.000 1.040 201 F HN 0.049 nan 8.300 nan 0.000 0.505 202 N N 0.086 118.852 118.700 0.111 0.000 2.025 202 N HA -0.191 4.544 4.740 -0.008 0.000 0.194 202 N C 1.673 177.200 175.510 0.028 0.000 1.044 202 N CA 1.611 54.704 53.050 0.071 0.000 0.851 202 N CB -0.204 38.320 38.487 0.061 0.000 1.036 202 N HN 0.344 nan 8.380 nan 0.000 0.422 203 E N 0.116 120.314 120.200 -0.003 0.000 2.076 203 E HA -0.025 4.321 4.350 -0.008 0.000 0.190 203 E C 1.308 177.889 176.600 -0.031 0.000 0.979 203 E CA 0.655 57.046 56.400 -0.015 0.000 0.807 203 E CB 0.099 29.788 29.700 -0.018 0.000 0.761 203 E HN 0.358 nan 8.360 nan 0.000 0.454 204 N N 0.524 119.180 118.700 -0.072 0.000 2.278 204 N HA -0.011 4.725 4.740 -0.008 0.000 0.181 204 N C 1.483 176.954 175.510 -0.064 0.000 1.023 204 N CA 1.149 54.148 53.050 -0.086 0.000 0.862 204 N CB -0.020 38.371 38.487 -0.160 0.000 1.003 204 N HN 0.042 nan 8.380 nan 0.000 0.431 205 A N 0.372 123.159 122.820 -0.055 0.000 2.238 205 A HA 0.169 4.485 4.320 -0.008 0.000 0.210 205 A C 0.295 177.909 177.584 0.050 0.000 1.179 205 A CA 0.148 52.196 52.037 0.019 0.000 0.827 205 A CB 0.079 19.151 19.000 0.120 0.000 0.856 205 A HN 0.123 nan 8.150 nan 0.000 0.488 206 K N -0.907 119.518 120.400 0.041 0.000 3.071 206 K HA -0.179 4.137 4.320 -0.008 0.000 0.265 206 K C -0.101 176.535 176.600 0.060 0.000 1.060 206 K CA 1.264 57.576 56.287 0.042 0.000 0.767 206 K CB -2.407 30.109 32.500 0.027 0.000 1.241 206 K HN 0.895 nan 8.250 nan 0.000 0.486 207 I N -3.976 116.649 120.570 0.092 0.000 3.133 207 I HA 0.538 4.704 4.170 -0.008 0.000 0.311 207 I C -0.081 176.094 176.117 0.096 0.000 1.072 207 I CA -0.889 60.467 61.300 0.094 0.000 1.015 207 I CB 2.311 40.381 38.000 0.116 0.000 1.233 207 I HN 0.081 nan 8.210 nan 0.000 0.473 208 E N 3.241 123.486 120.200 0.075 0.000 2.683 208 E HA 0.461 4.806 4.350 -0.008 0.000 0.224 208 E C -2.562 174.071 176.600 0.054 0.000 1.046 208 E CA -2.032 54.407 56.400 0.065 0.000 0.811 208 E CB 0.851 30.579 29.700 0.046 0.000 1.296 208 E HN 0.496 nan 8.360 nan 0.000 0.421 209 P HA 0.192 nan 4.420 nan 0.000 0.297 209 P C -0.622 176.691 177.300 0.022 0.000 1.303 209 P CA -0.370 62.758 63.100 0.047 0.000 0.753 209 P CB 0.937 32.728 31.700 0.151 0.000 1.281 210 S N -2.343 113.342 115.700 -0.024 0.000 2.685 210 S HA 0.713 5.178 4.470 -0.008 0.000 0.282 210 S C -1.102 173.401 174.600 -0.161 0.000 1.159 210 S CA -0.715 57.445 58.200 -0.067 0.000 0.833 210 S CB 0.986 64.159 63.200 -0.044 0.000 1.151 210 S HN 0.177 nan 8.310 nan 0.000 0.485 211 V N 1.127 120.885 119.914 -0.259 0.000 2.638 211 V HA 0.642 4.757 4.120 -0.008 0.000 0.306 211 V C -1.109 174.754 176.094 -0.385 0.000 1.052 211 V CA -0.485 61.565 62.300 -0.416 0.000 0.885 211 V CB 1.818 33.139 31.823 -0.836 0.000 0.999 211 V HN 0.915 nan 8.190 nan 0.000 0.424 212 E N 4.095 124.019 120.200 -0.461 0.000 2.234 212 E HA 0.540 4.886 4.350 -0.008 0.000 0.266 212 E C -1.412 174.941 176.600 -0.412 0.000 0.877 212 E CA -0.664 55.440 56.400 -0.494 0.000 0.758 212 E CB 2.911 32.038 29.700 -0.954 0.000 1.170 212 E HN 0.358 nan 8.360 nan 0.000 0.415 213 I N 3.483 123.897 120.570 -0.260 0.000 2.377 213 I HA 0.353 4.518 4.170 -0.008 0.000 0.293 213 I C 0.328 176.315 176.117 -0.216 0.000 0.987 213 I CA -0.653 60.523 61.300 -0.207 0.000 1.185 213 I CB 0.986 38.930 38.000 -0.093 0.000 1.341 213 I HN 0.350 nan 8.210 nan 0.000 0.455 214 L N 7.533 128.591 121.223 -0.274 0.000 2.379 214 L HA 0.383 4.718 4.340 -0.008 0.000 0.269 214 L C -1.296 175.413 176.870 -0.267 0.000 1.084 214 L CA -1.323 53.333 54.840 -0.306 0.000 0.802 214 L CB 1.089 42.909 42.059 -0.398 0.000 1.175 214 L HN 0.375 nan 8.230 nan 0.000 0.448 215 P HA -0.072 nan 4.420 nan 0.000 0.241 215 P C 0.901 178.241 177.300 0.068 0.000 1.191 215 P CA 0.419 63.469 63.100 -0.082 0.000 0.771 215 P CB 0.407 32.155 31.700 0.079 0.000 0.929 216 E N 2.061 122.296 120.200 0.058 0.000 2.097 216 E HA -0.191 4.155 4.350 -0.008 0.000 0.196 216 E C 1.974 178.705 176.600 0.218 0.000 1.000 216 E CA 1.831 58.320 56.400 0.148 0.000 0.804 216 E CB -1.227 28.500 29.700 0.045 0.000 0.740 216 E HN 0.141 nan 8.360 nan 0.000 0.454 217 A N -0.422 122.452 122.820 0.089 0.000 2.125 217 A HA -0.164 4.151 4.320 -0.008 0.000 0.219 217 A C 1.659 179.485 177.584 0.403 0.000 1.156 217 A CA 1.448 53.603 52.037 0.197 0.000 0.671 217 A CB -0.935 18.047 19.000 -0.030 0.000 0.794 217 A HN 0.535 nan 8.150 nan 0.000 0.459 218 H N -1.995 117.176 119.070 0.168 0.000 2.563 218 H HA 0.011 4.563 4.556 -0.007 0.000 0.272 218 H C 0.816 176.009 175.328 -0.226 0.000 1.005 218 H CA 0.488 56.528 56.048 -0.014 0.000 1.171 218 H CB 0.144 29.825 29.762 -0.134 0.000 1.351 218 H HN 0.639 nan 8.280 nan 0.000 0.602 219 H N -0.531 118.664 119.070 0.207 0.000 2.652 219 H HA 0.075 4.627 4.556 -0.007 0.000 0.274 219 H C 0.402 175.791 175.328 0.103 0.000 1.021 219 H CA 0.442 56.564 56.048 0.123 0.000 1.187 219 H CB 0.712 30.531 29.762 0.095 0.000 1.505 219 H HN 0.628 nan 8.280 nan 0.000 0.530 220 N N -1.459 117.367 118.700 0.210 0.000 2.707 220 N HA -0.150 4.586 4.740 -0.008 0.000 0.330 220 N C 1.277 176.880 175.510 0.154 0.000 0.667 220 N CA -0.184 52.962 53.050 0.159 0.000 1.417 220 N CB -0.396 38.191 38.487 0.166 0.000 1.416 220 N HN 0.085 nan 8.380 nan 0.000 1.551 221 W N 1.896 123.222 121.300 0.043 0.000 2.305 221 W HA -0.079 4.577 4.660 -0.007 0.000 0.308 221 W C 1.733 178.264 176.519 0.020 0.000 1.226 221 W CA 1.952 59.313 57.345 0.027 0.000 1.253 221 W CB -0.443 29.032 29.460 0.024 0.000 1.146 221 W HN 0.262 nan 8.180 nan 0.000 0.507 222 I N 1.490 121.941 120.570 -0.199 0.000 2.335 222 I HA -0.279 3.886 4.170 -0.008 0.000 0.251 222 I C 2.229 178.063 176.117 -0.471 0.000 1.129 222 I CA 1.944 62.899 61.300 -0.575 0.000 1.402 222 I CB -0.610 37.306 38.000 -0.139 0.000 1.069 222 I HN 0.003 nan 8.210 nan 0.000 0.424 223 E N 0.080 120.122 120.200 -0.263 0.000 2.204 223 E HA -0.040 4.306 4.350 -0.008 0.000 0.194 223 E C 1.997 178.467 176.600 -0.217 0.000 0.989 223 E CA 1.159 57.441 56.400 -0.196 0.000 0.824 223 E CB -0.360 29.278 29.700 -0.103 0.000 0.756 223 E HN 0.608 nan 8.360 nan 0.000 0.477 224 G N 0.531 109.171 108.800 -0.267 0.000 3.159 224 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.232 224 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.232 224 G C 0.529 175.254 174.900 -0.291 0.000 1.116 224 G CA -0.161 44.813 45.100 -0.210 0.000 0.767 224 G HN 0.082 nan 8.290 nan 0.000 0.547 225 S N 0.203 115.573 115.700 -0.550 0.000 2.544 225 S HA 0.125 4.590 4.470 -0.008 0.000 0.290 225 S C 0.951 175.409 174.600 -0.236 0.000 1.276 225 S CA 0.365 58.238 58.200 -0.544 0.000 1.075 225 S CB 0.657 63.322 63.200 -0.892 0.000 0.849 225 S HN 0.509 nan 8.310 nan 0.000 0.494 226 E N 3.068 123.208 120.200 -0.100 0.000 2.505 226 E HA 0.133 4.478 4.350 -0.008 0.000 0.212 226 E C 0.216 176.804 176.600 -0.021 0.000 0.825 226 E CA -0.201 56.164 56.400 -0.058 0.000 1.333 226 E CB 0.477 30.152 29.700 -0.041 0.000 1.319 226 E HN 0.547 nan 8.360 nan 0.000 0.658 227 R N 1.359 121.870 120.500 0.020 0.000 2.543 227 R HA 0.545 4.880 4.340 -0.008 0.000 0.268 227 R C 0.028 176.337 176.300 0.014 0.000 1.067 227 R CA -0.263 55.846 56.100 0.015 0.000 1.142 227 R CB 0.598 30.916 30.300 0.029 0.000 1.110 227 R HN -0.012 nan 8.270 nan 0.000 0.549 228 A N 1.036 123.839 122.820 -0.028 0.000 2.507 228 A HA 0.240 4.555 4.320 -0.008 0.000 0.235 228 A C -0.234 177.329 177.584 -0.035 0.000 1.070 228 A CA -0.137 51.873 52.037 -0.044 0.000 0.768 228 A CB 0.369 19.314 19.000 -0.093 0.000 1.011 228 A HN 0.360 nan 8.150 nan 0.000 0.502 229 V N 2.400 122.305 119.914 -0.015 0.000 2.495 229 V HA 0.415 4.530 4.120 -0.008 0.000 0.298 229 V C -0.379 175.694 176.094 -0.034 0.000 1.031 229 V CA -0.475 61.830 62.300 0.009 0.000 0.871 229 V CB 1.760 33.648 31.823 0.108 0.000 0.988 229 V HN 0.630 nan 8.190 nan 0.000 0.432 230 V N 4.358 124.240 119.914 -0.053 0.000 2.334 230 V HA 0.730 4.845 4.120 -0.008 0.000 0.281 230 V C 0.328 176.464 176.094 0.069 0.000 1.016 230 V CA -0.436 61.890 62.300 0.042 0.000 0.832 230 V CB 1.513 33.335 31.823 -0.002 0.000 0.999 230 V HN 0.974 nan 8.190 nan 0.000 0.439 231 A N 6.750 129.620 122.820 0.084 0.000 2.304 231 A HA 0.887 5.202 4.320 -0.008 0.000 0.323 231 A C -0.724 176.908 177.584 0.079 0.000 1.195 231 A CA -0.501 51.556 52.037 0.034 0.000 0.826 231 A CB 0.697 19.696 19.000 -0.002 0.000 1.184 231 A HN 0.793 nan 8.150 nan 0.000 0.496 232 L N 1.706 122.946 121.223 0.029 0.000 2.325 232 L HA 0.751 5.087 4.340 -0.008 0.000 0.278 232 L C 0.485 177.319 176.870 -0.060 0.000 1.023 232 L CA -0.376 54.465 54.840 0.002 0.000 0.811 232 L CB 1.989 44.031 42.059 -0.029 0.000 1.249 232 L HN 0.799 nan 8.230 nan 0.000 0.431 233 T N 0.333 114.838 114.554 -0.081 0.000 2.696 233 T HA 0.642 4.988 4.350 -0.008 0.000 0.291 233 T C -1.502 173.127 174.700 -0.119 0.000 1.095 233 T CA -0.392 61.653 62.100 -0.091 0.000 1.026 233 T CB 2.083 70.909 68.868 -0.071 0.000 1.390 233 T HN 0.602 nan 8.240 nan 0.000 0.513 234 S N 0.125 115.754 115.700 -0.117 0.000 2.537 234 S HA 0.552 5.017 4.470 -0.008 0.000 0.271 234 S C -2.366 172.115 174.600 -0.199 0.000 1.148 234 S CA -1.107 57.002 58.200 -0.152 0.000 0.868 234 S CB 2.001 65.132 63.200 -0.113 0.000 1.115 234 S HN 0.514 nan 8.310 nan 0.000 0.461 235 P HA -0.000 nan 4.420 nan 0.000 0.226 235 P C 0.462 177.533 177.300 -0.381 0.000 1.153 235 P CA 1.177 64.059 63.100 -0.363 0.000 0.777 235 P CB -0.235 31.196 31.700 -0.448 0.000 0.794 236 H N -0.632 118.350 119.070 -0.147 0.000 2.592 236 H HA 0.192 4.744 4.556 -0.007 0.000 0.265 236 H C 1.449 176.560 175.328 -0.362 0.000 0.955 236 H CA -0.442 55.431 56.048 -0.291 0.000 1.175 236 H CB -0.153 29.347 29.762 -0.435 0.000 1.433 236 H HN 0.209 nan 8.280 nan 0.000 0.537 237 I N -0.997 119.478 120.570 -0.158 0.000 3.021 237 I HA 0.374 4.540 4.170 -0.008 0.000 0.303 237 I C -2.441 173.595 176.117 -0.133 0.000 1.044 237 I CA -2.670 58.539 61.300 -0.151 0.000 1.266 237 I CB 0.707 38.670 38.000 -0.061 0.000 1.447 237 I HN -0.274 nan 8.210 nan 0.000 0.593 238 P HA -0.004 nan 4.420 nan 0.000 0.265 238 P C -0.008 177.217 177.300 -0.125 0.000 1.187 238 P CA -0.082 62.897 63.100 -0.202 0.000 0.766 238 P CB 0.508 31.969 31.700 -0.398 0.000 0.820 239 K N 2.287 122.630 120.400 -0.095 0.000 2.113 239 K HA -0.252 4.063 4.320 -0.008 0.000 0.208 239 K C 1.150 177.733 176.600 -0.028 0.000 1.047 239 K CA 1.795 58.051 56.287 -0.052 0.000 0.928 239 K CB -0.481 31.994 32.500 -0.041 0.000 0.716 239 K HN 0.232 nan 8.250 nan 0.000 0.446 240 E N 0.721 120.890 120.200 -0.052 0.000 2.118 240 E HA -0.158 4.188 4.350 -0.008 0.000 0.195 240 E C 1.944 178.605 176.600 0.102 0.000 0.992 240 E CA 1.645 58.046 56.400 0.001 0.000 0.804 240 E CB -0.230 29.448 29.700 -0.035 0.000 0.741 240 E HN 0.563 nan 8.360 nan 0.000 0.458 241 H N -0.134 118.911 119.070 -0.041 0.000 2.326 241 H HA -0.040 4.511 4.556 -0.008 0.000 0.301 241 H C 2.110 177.405 175.328 -0.054 0.000 1.081 241 H CA 0.927 56.941 56.048 -0.056 0.000 1.334 241 H CB 0.150 29.865 29.762 -0.079 0.000 1.385 241 H HN 0.186 nan 8.280 nan 0.000 0.504 242 Q N 0.745 120.589 119.800 0.073 0.000 2.096 242 Q HA -0.181 4.154 4.340 -0.008 0.000 0.204 242 Q C 2.031 178.043 176.000 0.020 0.000 0.982 242 Q CA 1.499 57.310 55.803 0.013 0.000 0.850 242 Q CB 0.007 28.734 28.738 -0.018 0.000 0.901 242 Q HN 0.600 nan 8.270 nan 0.000 0.422 243 E N 0.105 120.325 120.200 0.033 0.000 2.110 243 E HA -0.140 4.206 4.350 -0.008 0.000 0.193 243 E C 2.108 178.753 176.600 0.075 0.000 0.988 243 E CA 0.484 56.909 56.400 0.041 0.000 0.804 243 E CB 0.070 29.793 29.700 0.038 0.000 0.745 243 E HN 0.168 nan 8.360 nan 0.000 0.458 244 R N 0.500 121.057 120.500 0.095 0.000 2.091 244 R HA -0.111 4.224 4.340 -0.008 0.000 0.238 244 R C 2.368 178.742 176.300 0.124 0.000 1.136 244 R CA 0.883 57.070 56.100 0.146 0.000 0.959 244 R CB -0.751 29.562 30.300 0.022 0.000 0.856 244 R HN 0.152 nan 8.270 nan 0.000 0.437 245 V N 1.459 121.394 119.914 0.034 0.000 2.307 245 V HA -0.225 3.891 4.120 -0.008 0.000 0.245 245 V C 2.596 178.718 176.094 0.046 0.000 1.045 245 V CA 1.771 64.080 62.300 0.015 0.000 1.024 245 V CB -0.507 31.299 31.823 -0.028 0.000 0.651 245 V HN 0.324 nan 8.190 nan 0.000 0.449 246 K N 0.537 120.956 120.400 0.032 0.000 2.063 246 K HA -0.214 4.102 4.320 -0.008 0.000 0.208 246 K C 2.126 178.749 176.600 0.037 0.000 1.048 246 K CA 1.775 58.074 56.287 0.021 0.000 0.928 246 K CB -0.356 32.149 32.500 0.007 0.000 0.713 246 K HN 0.422 nan 8.250 nan 0.000 0.442 247 A N 0.416 123.274 122.820 0.063 0.000 2.015 247 A HA -0.106 4.210 4.320 -0.008 0.000 0.219 247 A C 2.084 179.697 177.584 0.049 0.000 1.163 247 A CA 1.970 54.032 52.037 0.040 0.000 0.646 247 A CB -0.759 18.262 19.000 0.034 0.000 0.806 247 A HN 0.457 nan 8.150 nan 0.000 0.448 248 T N -0.396 114.254 114.554 0.159 0.000 2.737 248 T HA -0.112 4.234 4.350 -0.008 0.000 0.265 248 T C 1.850 176.618 174.700 0.114 0.000 1.038 248 T CA 1.626 63.858 62.100 0.220 0.000 1.144 248 T CB -0.418 68.651 68.868 0.334 0.000 0.866 248 T HN 0.152 nan 8.240 nan 0.000 0.434 249 V N 1.644 121.603 119.914 0.075 0.000 2.515 249 V HA -0.136 3.979 4.120 -0.008 0.000 0.250 249 V C 2.409 178.507 176.094 0.007 0.000 1.058 249 V CA 1.516 63.837 62.300 0.035 0.000 1.064 249 V CB -0.655 31.172 31.823 0.006 0.000 0.675 249 V HN 0.557 nan 8.190 nan 0.000 0.461 250 E N -0.222 119.978 120.200 0.001 0.000 2.204 250 E HA -0.161 4.185 4.350 -0.008 0.000 0.195 250 E C 2.044 178.627 176.600 -0.029 0.000 0.990 250 E CA 1.278 57.667 56.400 -0.018 0.000 0.821 250 E CB -0.044 29.644 29.700 -0.021 0.000 0.750 250 E HN 0.590 nan 8.360 nan 0.000 0.477 251 I N -0.243 120.309 120.570 -0.031 0.000 2.810 251 I HA -0.093 4.073 4.170 -0.008 0.000 0.262 251 I C 1.966 178.048 176.117 -0.058 0.000 1.131 251 I CA 0.501 61.767 61.300 -0.057 0.000 1.453 251 I CB 0.488 38.435 38.000 -0.088 0.000 1.161 251 I HN 0.018 nan 8.210 nan 0.000 0.444 252 V N -2.026 117.868 119.914 -0.032 0.000 3.528 252 V HA 0.602 4.717 4.120 -0.008 0.000 0.294 252 V C 0.895 176.984 176.094 -0.007 0.000 1.404 252 V CA 0.104 62.381 62.300 -0.038 0.000 1.065 252 V CB -0.639 31.148 31.823 -0.060 0.000 0.904 252 V HN 0.480 nan 8.190 nan 0.000 0.435 253 G N 0.117 108.917 108.800 -0.001 0.000 2.642 253 G HA2 0.355 4.310 3.960 -0.008 0.000 0.231 253 G HA3 0.355 4.310 3.960 -0.008 0.000 0.231 253 G C 0.517 175.420 174.900 0.006 0.000 1.338 253 G CA -0.080 45.016 45.100 -0.007 0.000 0.883 253 G HN 2.548 nan 8.290 nan 0.000 0.570 254 G N -2.689 106.102 108.800 -0.014 0.000 2.479 254 G HA2 0.464 4.420 3.960 -0.008 0.000 0.686 254 G HA3 0.464 4.420 3.960 -0.008 0.000 0.686 254 G C -0.245 174.622 174.900 -0.055 0.000 1.295 254 G CA 0.481 45.569 45.100 -0.020 0.000 0.922 254 G HN 2.056 nan 8.290 nan 0.000 0.582 255 S N -0.084 115.571 115.700 -0.074 0.000 2.585 255 S HA 0.689 5.155 4.470 -0.008 0.000 0.277 255 S C 0.268 174.703 174.600 -0.274 0.000 1.241 255 S CA -0.569 57.514 58.200 -0.195 0.000 1.041 255 S CB 1.504 64.592 63.200 -0.187 0.000 0.987 255 S HN 0.898 nan 8.310 nan 0.000 0.512 256 I N 2.942 123.264 120.570 -0.414 0.000 2.433 256 I HA 0.470 4.635 4.170 -0.008 0.000 0.292 256 I C -1.890 173.899 176.117 -0.547 0.000 1.001 256 I CA -0.885 60.220 61.300 -0.325 0.000 1.119 256 I CB 1.023 38.924 38.000 -0.165 0.000 1.289 256 I HN 0.638 nan 8.210 nan 0.000 0.438 257 Y N 5.899 126.196 120.300 -0.005 0.000 2.350 257 Y HA 0.639 5.185 4.550 -0.006 0.000 0.338 257 Y C 0.426 176.258 175.900 -0.113 0.000 0.961 257 Y CA -0.771 57.323 58.100 -0.011 0.000 1.100 257 Y CB 1.975 40.481 38.460 0.076 0.000 1.179 257 Y HN 0.653 nan 8.280 nan 0.000 0.454 258 A N 3.054 125.885 122.820 0.018 0.000 2.309 258 A HA 0.760 5.076 4.320 -0.008 0.000 0.298 258 A C -0.947 176.543 177.584 -0.157 0.000 1.165 258 A CA -0.550 51.440 52.037 -0.078 0.000 0.821 258 A CB 0.460 19.425 19.000 -0.059 0.000 1.102 258 A HN 0.537 nan 8.150 nan 0.000 0.500 259 V N 2.817 122.591 119.914 -0.233 0.000 2.540 259 V HA 0.257 4.373 4.120 -0.008 0.000 0.302 259 V C -0.054 175.979 176.094 -0.102 0.000 1.035 259 V CA -0.696 61.440 62.300 -0.273 0.000 0.873 259 V CB 1.674 33.211 31.823 -0.477 0.000 0.992 259 V HN 0.989 nan 8.190 nan 0.000 0.428 260 E N 4.678 124.859 120.200 -0.031 0.000 2.299 260 E HA 0.195 4.541 4.350 -0.008 0.000 0.272 260 E C -0.143 176.414 176.600 -0.073 0.000 1.043 260 E CA -0.246 56.168 56.400 0.024 0.000 0.895 260 E CB 0.676 30.340 29.700 -0.060 0.000 1.011 260 E HN 0.446 nan 8.360 nan 0.000 0.432 261 M N 3.778 123.473 119.600 0.158 0.000 3.029 261 M HA 0.095 4.571 4.480 -0.008 0.000 0.267 261 M C -0.676 175.920 176.300 0.493 0.000 1.270 261 M CA -0.012 55.429 55.300 0.235 0.000 1.101 261 M CB -1.393 31.298 32.600 0.153 0.000 1.266 261 M HN 0.451 nan 8.290 nan 0.000 0.503 262 H N -2.890 116.437 119.070 0.428 0.000 2.676 262 H HA 0.533 5.085 4.556 -0.007 0.000 0.352 262 H C -2.342 173.065 175.328 0.132 0.000 1.193 262 H CA -2.430 53.713 56.048 0.159 0.000 1.243 262 H CB -0.680 29.034 29.762 -0.080 0.000 1.751 262 H HN -0.187 nan 8.280 nan 0.000 0.567 263 P HA -0.215 nan 4.420 nan 0.000 0.216 263 P C 1.404 178.865 177.300 0.269 0.000 1.153 263 P CA 2.132 65.320 63.100 0.146 0.000 0.858 263 P CB 0.242 31.888 31.700 -0.091 0.000 0.789 264 K N -0.434 120.130 120.400 0.274 0.000 2.032 264 K HA -0.119 4.196 4.320 -0.008 0.000 0.209 264 K C 2.216 179.033 176.600 0.362 0.000 1.048 264 K CA 1.965 58.408 56.287 0.260 0.000 0.927 264 K CB -1.070 31.503 32.500 0.122 0.000 0.712 264 K HN 0.086 nan 8.250 nan 0.000 0.441 265 G N 0.357 109.461 108.800 0.506 0.000 2.402 265 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.216 265 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.216 265 G C 1.492 176.554 174.900 0.270 0.000 1.162 265 G CA 0.788 46.053 45.100 0.275 0.000 0.777 265 G HN 0.206 nan 8.290 nan 0.000 0.539 266 V N 0.923 121.021 119.914 0.307 0.000 2.307 266 V HA -0.101 4.014 4.120 -0.008 0.000 0.245 266 V C 2.919 179.229 176.094 0.361 0.000 1.045 266 V CA 1.422 63.922 62.300 0.332 0.000 1.024 266 V CB -0.447 31.599 31.823 0.372 0.000 0.651 266 V HN 0.327 nan 8.190 nan 0.000 0.449 267 L N -0.277 121.150 121.223 0.341 0.000 2.083 267 L HA -0.165 4.171 4.340 -0.008 0.000 0.209 267 L C 2.612 179.730 176.870 0.412 0.000 1.083 267 L CA 1.597 56.660 54.840 0.371 0.000 0.752 267 L CB -0.570 41.650 42.059 0.269 0.000 0.899 267 L HN 0.319 nan 8.230 nan 0.000 0.433 268 S N -0.341 115.551 115.700 0.321 0.000 2.355 268 S HA -0.190 4.275 4.470 -0.008 0.000 0.222 268 S C 1.782 176.510 174.600 0.212 0.000 1.031 268 S CA 1.336 59.684 58.200 0.248 0.000 0.993 268 S CB -0.397 62.938 63.200 0.224 0.000 0.859 268 S HN 0.382 nan 8.310 nan 0.000 0.453 269 F N 2.266 122.284 119.950 0.112 0.000 2.102 269 F HA -0.055 4.468 4.527 -0.008 0.000 0.298 269 F C 1.808 177.620 175.800 0.021 0.000 1.105 269 F CA 1.286 59.319 58.000 0.055 0.000 1.239 269 F CB -0.229 38.809 39.000 0.064 0.000 0.991 269 F HN 0.070 nan 8.300 nan 0.000 0.474 270 L N 0.132 121.404 121.223 0.081 0.000 2.201 270 L HA -0.168 4.168 4.340 -0.008 0.000 0.212 270 L C 2.675 179.426 176.870 -0.199 0.000 1.105 270 L CA 0.872 55.690 54.840 -0.036 0.000 0.775 270 L CB -0.754 41.463 42.059 0.264 0.000 0.913 270 L HN 0.151 nan 8.230 nan 0.000 0.440 271 R N 0.600 121.006 120.500 -0.155 0.000 2.066 271 R HA -0.167 4.168 4.340 -0.008 0.000 0.232 271 R C 1.652 177.596 176.300 -0.593 0.000 1.131 271 R CA 1.815 57.566 56.100 -0.582 0.000 0.955 271 R CB -0.261 29.867 30.300 -0.287 0.000 0.851 271 R HN 0.333 nan 8.270 nan 0.000 0.432 272 D N 0.133 120.290 120.400 -0.405 0.000 2.123 272 D HA -0.128 4.507 4.640 -0.008 0.000 0.196 272 D C 1.989 177.969 176.300 -0.532 0.000 0.992 272 D CA 1.088 54.850 54.000 -0.397 0.000 0.833 272 D CB -0.173 40.460 40.800 -0.278 0.000 0.954 272 D HN 0.068 nan 8.370 nan 0.000 0.455 273 V N 1.041 120.563 119.914 -0.654 0.000 2.343 273 V HA -0.176 3.940 4.120 -0.008 0.000 0.247 273 V C 2.561 178.186 176.094 -0.781 0.000 1.051 273 V CA 2.023 63.920 62.300 -0.671 0.000 1.036 273 V CB -1.038 30.387 31.823 -0.662 0.000 0.654 273 V HN 0.238 nan 8.190 nan 0.000 0.451 274 G N 0.084 108.338 108.800 -0.911 0.000 2.491 274 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.218 274 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.218 274 G C 1.572 175.710 174.900 -1.270 0.000 1.180 274 G CA 1.311 45.564 45.100 -1.412 0.000 0.774 274 G HN 0.493 nan 8.290 nan 0.000 0.562 275 I N 1.427 121.382 120.570 -1.026 0.000 2.226 275 I HA -0.167 3.998 4.170 -0.008 0.000 0.245 275 I C 3.311 179.160 176.117 -0.446 0.000 1.100 275 I CA 0.955 61.890 61.300 -0.608 0.000 1.374 275 I CB -0.258 37.492 38.000 -0.417 0.000 1.057 275 I HN 0.252 nan 8.210 nan 0.000 0.413 276 A N 0.895 123.447 122.820 -0.447 0.000 1.908 276 A HA -0.250 4.065 4.320 -0.008 0.000 0.218 276 A C 2.519 179.877 177.584 -0.377 0.000 1.181 276 A CA 2.385 54.234 52.037 -0.314 0.000 0.627 276 A CB -0.920 17.953 19.000 -0.212 0.000 0.818 276 A HN 0.540 nan 8.150 nan 0.000 0.445 277 S N -0.496 114.751 115.700 -0.755 0.000 2.383 277 S HA -0.108 4.358 4.470 -0.008 0.000 0.227 277 S C 1.735 176.091 174.600 -0.406 0.000 1.026 277 S CA 1.396 59.056 58.200 -0.900 0.000 0.981 277 S CB -0.867 61.536 63.200 -1.328 0.000 0.818 277 S HN 0.246 nan 8.310 nan 0.000 0.472 278 V N 2.287 121.995 119.914 -0.344 0.000 2.358 278 V HA -0.122 3.993 4.120 -0.008 0.000 0.246 278 V C 2.668 178.683 176.094 -0.132 0.000 1.047 278 V CA 1.976 64.167 62.300 -0.182 0.000 1.035 278 V CB -0.670 31.076 31.823 -0.129 0.000 0.658 278 V HN 0.498 nan 8.190 nan 0.000 0.452 279 K N -0.348 119.962 120.400 -0.151 0.000 2.097 279 K HA -0.159 4.156 4.320 -0.008 0.000 0.206 279 K C 2.073 178.628 176.600 -0.075 0.000 1.049 279 K CA 1.245 57.468 56.287 -0.106 0.000 0.933 279 K CB -0.331 32.090 32.500 -0.132 0.000 0.717 279 K HN 0.263 nan 8.250 nan 0.000 0.442 280 L N 1.184 122.372 121.223 -0.058 0.000 2.093 280 L HA -0.081 4.255 4.340 -0.008 0.000 0.208 280 L C 2.176 179.049 176.870 0.005 0.000 1.085 280 L CA 1.642 56.488 54.840 0.010 0.000 0.755 280 L CB -0.732 41.406 42.059 0.132 0.000 0.904 280 L HN 0.114 nan 8.230 nan 0.000 0.435 281 A N -0.595 122.212 122.820 -0.022 0.000 1.917 281 A HA -0.272 4.043 4.320 -0.008 0.000 0.219 281 A C 2.160 179.736 177.584 -0.013 0.000 1.182 281 A CA 2.089 54.116 52.037 -0.017 0.000 0.633 281 A CB -0.664 18.315 19.000 -0.036 0.000 0.819 281 A HN 0.637 nan 8.150 nan 0.000 0.448 282 E N -0.488 119.698 120.200 -0.023 0.000 2.051 282 E HA -0.148 4.198 4.350 -0.008 0.000 0.192 282 E C 1.923 178.518 176.600 -0.009 0.000 0.991 282 E CA 1.227 57.617 56.400 -0.017 0.000 0.799 282 E CB -0.324 29.363 29.700 -0.022 0.000 0.748 282 E HN 0.705 nan 8.360 nan 0.000 0.449 283 I N 0.987 121.551 120.570 -0.010 0.000 2.208 283 I HA -0.290 3.876 4.170 -0.008 0.000 0.245 283 I C 2.353 178.472 176.117 0.004 0.000 1.097 283 I CA 1.282 62.580 61.300 -0.003 0.000 1.363 283 I CB -0.194 37.802 38.000 -0.007 0.000 1.051 283 I HN 0.015 nan 8.210 nan 0.000 0.413 284 R N 0.694 121.199 120.500 0.008 0.000 2.276 284 R HA 0.067 4.402 4.340 -0.008 0.000 0.203 284 R C 1.273 177.578 176.300 0.008 0.000 1.017 284 R CA 0.713 56.821 56.100 0.012 0.000 1.010 284 R CB -0.111 30.201 30.300 0.020 0.000 0.900 284 R HN 0.519 nan 8.270 nan 0.000 0.469 285 G N 1.437 110.240 108.800 0.004 0.000 2.182 285 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.248 285 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.248 285 G C 0.042 174.943 174.900 0.003 0.000 1.042 285 G CA 0.300 45.401 45.100 0.003 0.000 0.775 285 G HN 0.281 nan 8.290 nan 0.000 0.501 286 V N -2.890 117.025 119.914 0.001 0.000 2.715 286 V HA 0.807 4.922 4.120 -0.008 0.000 0.310 286 V C 0.340 176.431 176.094 -0.004 0.000 1.054 286 V CA -1.675 60.625 62.300 0.001 0.000 0.928 286 V CB 2.069 33.895 31.823 0.005 0.000 1.007 286 V HN 0.296 nan 8.190 nan 0.000 0.437 287 N N 4.992 123.690 118.700 -0.004 0.000 2.431 287 N HA 0.274 5.009 4.740 -0.008 0.000 0.265 287 N C -1.310 174.193 175.510 -0.011 0.000 1.184 287 N CA -1.719 51.327 53.050 -0.007 0.000 0.943 287 N CB 1.516 40.000 38.487 -0.005 0.000 1.080 287 N HN 0.606 nan 8.380 nan 0.000 0.477 288 P HA -0.132 nan 4.420 nan 0.000 0.219 288 P C 1.470 178.758 177.300 -0.020 0.000 1.150 288 P CA 0.443 63.529 63.100 -0.023 0.000 0.814 288 P CB 0.523 32.207 31.700 -0.027 0.000 0.787 289 L N 0.069 121.282 121.223 -0.017 0.000 2.095 289 L HA 0.223 4.559 4.340 -0.008 0.000 0.204 289 L C 1.148 178.005 176.870 -0.021 0.000 1.080 289 L CA 0.749 55.575 54.840 -0.022 0.000 0.759 289 L CB -1.502 40.543 42.059 -0.023 0.000 0.914 289 L HN -0.187 nan 8.230 nan 0.000 0.439 290 A N -0.398 122.413 122.820 -0.014 0.000 2.492 290 A HA 0.402 4.717 4.320 -0.008 0.000 0.254 290 A C 0.326 177.905 177.584 -0.009 0.000 1.091 290 A CA 0.485 52.516 52.037 -0.010 0.000 0.768 290 A CB -0.646 18.351 19.000 -0.006 0.000 1.028 290 A HN 0.507 nan 8.150 nan 0.000 0.498 291 T N 1.622 116.171 114.554 -0.008 0.000 3.401 291 T HA 0.461 4.807 4.350 -0.008 0.000 0.341 291 T C -1.884 172.815 174.700 -0.002 0.000 1.674 291 T CA -1.257 60.840 62.100 -0.006 0.000 1.600 291 T CB 1.017 69.879 68.868 -0.010 0.000 0.974 291 T HN 0.437 nan 8.240 nan 0.000 0.672 292 P HA -0.129 nan 4.420 nan 0.000 0.215 292 P C 1.475 178.778 177.300 0.005 0.000 1.153 292 P CA 1.004 64.106 63.100 0.003 0.000 0.853 292 P CB 0.322 32.025 31.700 0.005 0.000 0.788 293 R N -0.452 120.052 120.500 0.006 0.000 2.073 293 R HA -0.026 4.309 4.340 -0.008 0.000 0.234 293 R C 2.689 178.993 176.300 0.007 0.000 1.134 293 R CA 1.204 57.308 56.100 0.008 0.000 0.952 293 R CB -0.924 29.382 30.300 0.011 0.000 0.850 293 R HN 0.198 nan 8.270 nan 0.000 0.433 294 I N 1.222 121.794 120.570 0.004 0.000 2.163 294 I HA -0.304 3.862 4.170 -0.008 0.000 0.243 294 I C 1.553 177.670 176.117 0.000 0.000 1.085 294 I CA 1.386 62.686 61.300 0.000 0.000 1.347 294 I CB -0.342 37.656 38.000 -0.004 0.000 1.044 294 I HN 0.140 nan 8.210 nan 0.000 0.408 295 D N 0.965 121.366 120.400 0.001 0.000 2.117 295 D HA -0.137 4.498 4.640 -0.008 0.000 0.197 295 D C 2.237 178.541 176.300 0.007 0.000 0.987 295 D CA 1.520 55.522 54.000 0.004 0.000 0.829 295 D CB -0.262 40.540 40.800 0.004 0.000 0.961 295 D HN 0.363 nan 8.370 nan 0.000 0.460 296 A N 0.535 123.360 122.820 0.007 0.000 1.898 296 A HA -0.097 4.219 4.320 -0.008 0.000 0.216 296 A C 2.344 179.935 177.584 0.012 0.000 1.181 296 A CA 0.832 52.875 52.037 0.010 0.000 0.620 296 A CB -0.768 18.238 19.000 0.010 0.000 0.819 296 A HN 0.196 nan 8.150 nan 0.000 0.442 297 L N -0.645 120.584 121.223 0.010 0.000 2.083 297 L HA -0.201 4.135 4.340 -0.008 0.000 0.209 297 L C 2.546 179.423 176.870 0.013 0.000 1.083 297 L CA 1.611 56.459 54.840 0.013 0.000 0.752 297 L CB -0.358 41.707 42.059 0.010 0.000 0.899 297 L HN 0.355 nan 8.230 nan 0.000 0.433 298 K N -0.341 120.063 120.400 0.007 0.000 2.097 298 K HA -0.146 4.169 4.320 -0.008 0.000 0.206 298 K C 2.228 178.837 176.600 0.016 0.000 1.049 298 K CA 1.102 57.393 56.287 0.007 0.000 0.933 298 K CB -0.097 32.405 32.500 0.003 0.000 0.717 298 K HN 0.292 nan 8.250 nan 0.000 0.442 299 R N 0.445 120.955 120.500 0.016 0.000 2.090 299 R HA -0.027 4.308 4.340 -0.008 0.000 0.228 299 R C 2.274 178.587 176.300 0.022 0.000 1.110 299 R CA 1.023 57.134 56.100 0.018 0.000 0.973 299 R CB -0.047 30.263 30.300 0.015 0.000 0.869 299 R HN 0.128 nan 8.270 nan 0.000 0.440 300 R N 0.254 120.767 120.500 0.022 0.000 2.119 300 R HA 0.060 4.396 4.340 -0.008 0.000 0.222 300 R C 1.008 177.328 176.300 0.033 0.000 1.088 300 R CA 0.723 56.838 56.100 0.025 0.000 0.984 300 R CB 0.132 30.445 30.300 0.022 0.000 0.884 300 R HN 0.106 nan 8.270 nan 0.000 0.447 301 L N 1.392 122.639 121.223 0.039 0.000 3.036 301 L HA 0.219 4.554 4.340 -0.008 0.000 0.237 301 L C -0.038 176.875 176.870 0.072 0.000 1.319 301 L CA -0.224 54.650 54.840 0.057 0.000 1.112 301 L CB 0.186 42.285 42.059 0.066 0.000 1.480 301 L HN 0.115 nan 8.230 nan 0.000 0.506 302 Q N 0.000 119.837 119.800 0.061 0.000 2.315 302 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 302 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 302 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481