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 1ddo_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 R N 1.329 121.856 120.500 0.045 0.000 2.389 2 R HA 0.695 5.034 4.340 -0.000 0.000 0.295 2 R C -1.036 175.289 176.300 0.042 0.000 1.075 2 R CA -0.715 55.407 56.100 0.036 0.000 1.005 2 R CB 1.186 31.496 30.300 0.017 0.000 0.987 2 R HN 0.509 nan 8.270 nan 0.000 0.452 3 V N 3.585 123.514 119.914 0.025 0.000 2.656 3 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 3 V C -0.375 175.673 176.094 -0.076 0.000 1.051 3 V CA -0.838 61.468 62.300 0.010 0.000 0.893 3 V CB 2.293 34.114 31.823 -0.003 0.000 0.999 3 V HN 0.449 nan 8.190 nan 0.000 0.426 4 V N 4.741 124.596 119.914 -0.099 0.000 2.483 4 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 4 V C -0.495 175.516 176.094 -0.138 0.000 1.027 4 V CA -0.560 61.618 62.300 -0.204 0.000 0.855 4 V CB 2.237 33.894 31.823 -0.277 0.000 0.995 4 V HN 0.621 nan 8.190 nan 0.000 0.424 5 V N 6.496 126.314 119.914 -0.161 0.000 2.370 5 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 5 V C -0.010 176.063 176.094 -0.035 0.000 1.029 5 V CA -0.394 61.857 62.300 -0.082 0.000 0.870 5 V CB 1.611 33.374 31.823 -0.099 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.806 125.401 120.570 0.043 0.000 2.297 6 I HA 0.722 4.892 4.170 -0.000 0.000 0.291 6 I C 0.703 176.870 176.117 0.084 0.000 1.033 6 I CA 0.074 61.431 61.300 0.094 0.000 1.253 6 I CB 1.140 39.232 38.000 0.152 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.358 113.187 108.800 0.048 0.000 2.764 7 G HA2 0.214 4.174 3.960 -0.000 0.000 0.678 7 G HA3 0.214 4.174 3.960 -0.000 0.000 0.678 7 G C -0.579 174.337 174.900 0.026 0.000 1.341 7 G CA -0.282 44.841 45.100 0.037 0.000 0.836 7 G HN 0.823 nan 8.290 nan 0.000 0.632 8 A N 0.918 123.739 122.820 0.001 0.000 2.676 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 8 A C 1.214 178.893 177.584 0.159 0.000 1.132 8 A CA 1.123 53.239 52.037 0.133 0.000 0.972 8 A CB -0.070 19.071 19.000 0.236 0.000 1.197 8 A HN 2.088 nan 8.150 nan 0.000 0.524 9 G N -1.368 107.504 108.800 0.119 0.000 2.525 9 G HA2 0.368 4.327 3.960 -0.000 0.000 0.287 9 G HA3 0.368 4.327 3.960 -0.000 0.000 0.287 9 G C 1.150 176.099 174.900 0.081 0.000 1.350 9 G CA 0.371 45.543 45.100 0.120 0.000 1.039 9 G HN 0.482 nan 8.290 nan 0.000 0.513 10 V N 0.100 120.047 119.914 0.055 0.000 2.332 10 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 10 V C 2.670 178.776 176.094 0.020 0.000 1.055 10 V CA 1.771 64.075 62.300 0.006 0.000 1.038 10 V CB -0.611 31.211 31.823 -0.001 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 0.997 121.580 120.570 0.022 0.000 2.099 11 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 11 I C 2.774 178.910 176.117 0.031 0.000 1.066 11 I CA 2.104 63.409 61.300 0.008 0.000 1.324 11 I CB -2.224 35.778 38.000 0.003 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.507 110.339 108.800 0.053 0.000 2.459 12 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 12 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 12 G C 1.840 176.749 174.900 0.014 0.000 1.183 12 G CA 0.598 45.719 45.100 0.035 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 0.999 122.247 121.223 0.042 0.000 2.013 13 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 13 L C 3.301 180.190 176.870 0.031 0.000 1.073 13 L CA 1.720 56.588 54.840 0.046 0.000 0.753 13 L CB -0.727 41.379 42.059 0.078 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.653 115.078 115.700 0.051 0.000 2.353 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 14 S C 1.965 176.569 174.600 0.006 0.000 1.035 14 S CA 1.948 60.230 58.200 0.137 0.000 1.025 14 S CB -0.786 62.560 63.200 0.243 0.000 0.902 14 S HN 0.431 nan 8.310 nan 0.000 0.440 15 T N 2.856 117.380 114.554 -0.050 0.000 2.665 15 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 15 T C 2.194 176.832 174.700 -0.103 0.000 1.035 15 T CA 1.412 63.442 62.100 -0.117 0.000 1.151 15 T CB -0.792 68.022 68.868 -0.090 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.585 124.361 122.820 -0.073 0.000 1.859 16 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 16 A C 2.326 179.885 177.584 -0.042 0.000 1.198 16 A CA 1.522 53.508 52.037 -0.085 0.000 0.629 16 A CB -1.114 17.823 19.000 -0.105 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.601 120.615 121.223 -0.012 0.000 1.990 17 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 17 L C 2.768 179.677 176.870 0.066 0.000 1.072 17 L CA 2.384 57.244 54.840 0.032 0.000 0.755 17 L CB -0.640 41.480 42.059 0.102 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.245 119.543 119.300 -0.004 0.000 2.413 18 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 18 C C 2.700 177.646 174.990 -0.073 0.000 1.248 18 C CA 0.956 59.914 59.018 -0.100 0.000 1.742 18 C CB -0.857 26.627 27.740 -0.426 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.534 119.982 120.570 -0.090 0.000 2.202 19 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 19 I C 2.735 178.849 176.117 -0.005 0.000 1.091 19 I CA 1.847 63.090 61.300 -0.095 0.000 1.368 19 I CB -0.883 36.921 38.000 -0.327 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.164 120.183 119.070 -0.084 0.000 2.387 20 H HA -0.204 4.351 4.556 -0.000 0.000 0.299 20 H C 2.028 177.366 175.328 0.017 0.000 1.099 20 H CA 1.910 57.942 56.048 -0.026 0.000 1.315 20 H CB 0.121 29.845 29.762 -0.063 0.000 1.380 20 H HN 0.400 nan 8.280 nan 0.000 0.513 21 E N 0.055 120.378 120.200 0.206 0.000 2.077 21 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 21 E C 2.503 179.120 176.600 0.029 0.000 0.989 21 E CA 0.817 57.319 56.400 0.171 0.000 0.800 21 E CB 0.179 29.983 29.700 0.172 0.000 0.746 21 E HN 0.452 nan 8.360 nan 0.000 0.452 22 R N -0.971 119.462 120.500 -0.112 0.000 2.119 22 R HA -0.074 4.265 4.340 -0.000 0.000 0.222 22 R C 1.289 177.260 176.300 -0.549 0.000 1.088 22 R CA 1.012 56.889 56.100 -0.371 0.000 0.984 22 R CB 0.070 30.026 30.300 -0.572 0.000 0.884 22 R HN 0.242 nan 8.270 nan 0.000 0.447 23 Y N -1.364 118.951 120.300 0.025 0.000 2.467 23 Y HA 0.113 4.663 4.550 -0.000 0.000 0.250 23 Y C 1.930 177.820 175.900 -0.017 0.000 1.155 23 Y CA -0.413 57.711 58.100 0.039 0.000 1.249 23 Y CB -0.404 38.140 38.460 0.139 0.000 1.146 23 Y HN 0.171 nan 8.280 nan 0.000 0.524 24 H N -0.334 118.659 119.070 -0.129 0.000 2.352 24 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 24 H C 1.555 176.845 175.328 -0.064 0.000 1.097 24 H CA 1.717 57.626 56.048 -0.232 0.000 1.311 24 H CB 0.383 29.878 29.762 -0.446 0.000 1.377 24 H HN 0.273 nan 8.280 nan 0.000 0.504 25 S N -0.001 115.655 115.700 -0.074 0.000 2.335 25 S HA -0.116 4.354 4.470 -0.000 0.000 0.216 25 S C 2.442 177.002 174.600 -0.066 0.000 1.032 25 S CA 1.166 59.300 58.200 -0.111 0.000 1.000 25 S CB -0.462 62.726 63.200 -0.020 0.000 0.928 25 S HN 0.197 nan 8.310 nan 0.000 0.434 26 V N 2.114 122.043 119.914 0.026 0.000 2.214 26 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 26 V C 1.302 177.437 176.094 0.068 0.000 1.047 26 V CA 0.925 63.272 62.300 0.077 0.000 0.998 26 V CB -0.825 31.104 31.823 0.176 0.000 0.633 26 V HN 0.428 nan 8.190 nan 0.000 0.446 27 L N 0.816 122.114 121.223 0.124 0.000 2.559 27 L HA 0.011 4.350 4.340 -0.000 0.000 0.282 27 L C 0.801 177.681 176.870 0.016 0.000 1.232 27 L CA 0.572 55.454 54.840 0.070 0.000 0.885 27 L CB 0.248 42.375 42.059 0.112 0.000 1.131 27 L HN 0.343 nan 8.230 nan 0.000 0.498 28 Q N 5.481 125.284 119.800 0.005 0.000 1.852 28 Q HA 0.112 4.452 4.340 -0.000 0.000 0.760 28 Q C -1.782 174.219 176.000 0.002 0.000 0.968 28 Q CA 0.387 56.185 55.803 -0.007 0.000 0.775 28 Q CB -1.003 27.731 28.738 -0.006 0.000 3.102 28 Q HN 0.585 nan 8.270 nan 0.000 0.243 29 P HA -0.053 nan 4.420 nan 0.000 0.250 29 P C -1.271 176.058 177.300 0.048 0.000 1.198 29 P CA 0.281 63.397 63.100 0.028 0.000 1.118 29 P CB -0.196 31.520 31.700 0.026 0.000 1.208 30 L N 4.242 125.503 121.223 0.062 0.000 2.268 30 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 30 L C -0.233 176.701 176.870 0.107 0.000 1.064 30 L CA 0.154 55.047 54.840 0.088 0.000 0.824 30 L CB 0.078 42.188 42.059 0.084 0.000 1.202 30 L HN 0.058 nan 8.230 nan 0.000 0.433 31 D N 4.365 124.818 120.400 0.088 0.000 2.454 31 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 31 D C -1.094 175.241 176.300 0.058 0.000 1.129 31 D CA -0.139 53.912 54.000 0.085 0.000 0.877 31 D CB 1.475 42.316 40.800 0.068 0.000 1.082 31 D HN 0.249 nan 8.370 nan 0.000 0.537 32 V N 3.941 123.894 119.914 0.065 0.000 2.481 32 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 32 V C 0.424 176.506 176.094 -0.020 0.000 1.042 32 V CA -0.448 61.855 62.300 0.005 0.000 0.928 32 V CB 1.669 33.498 31.823 0.010 0.000 0.986 32 V HN 0.320 nan 8.190 nan 0.000 0.462 33 K N 2.716 123.063 120.400 -0.088 0.000 2.482 33 K HA 0.804 5.124 4.320 -0.000 0.000 0.257 33 K C -1.778 174.700 176.600 -0.203 0.000 0.969 33 K CA -0.806 55.447 56.287 -0.056 0.000 0.842 33 K CB 2.843 35.345 32.500 0.003 0.000 1.359 33 K HN 0.373 nan 8.250 nan 0.000 0.441 34 V N 2.698 122.523 119.914 -0.147 0.000 2.483 34 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 34 V C -1.440 174.812 176.094 0.264 0.000 1.027 34 V CA -0.836 61.369 62.300 -0.158 0.000 0.855 34 V CB 1.060 32.564 31.823 -0.532 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.730 123.097 120.300 0.112 0.000 2.377 35 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 35 Y C 0.349 176.252 175.900 0.005 0.000 1.011 35 Y CA -1.472 56.715 58.100 0.145 0.000 1.093 35 Y CB 2.029 40.536 38.460 0.079 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.890 124.743 122.820 0.055 0.000 2.577 36 A HA 0.432 4.752 4.320 -0.000 0.000 0.297 36 A C -0.200 177.161 177.584 -0.373 0.000 1.060 36 A CA -0.654 51.196 52.037 -0.311 0.000 0.697 36 A CB 0.929 19.504 19.000 -0.708 0.000 1.281 36 A HN 0.646 nan 8.150 nan 0.000 0.402 37 D N 0.619 120.838 120.400 -0.302 0.000 2.348 37 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 37 D C 0.418 176.558 176.300 -0.267 0.000 0.998 37 D CA 0.607 54.462 54.000 -0.240 0.000 0.873 37 D CB 0.250 40.910 40.800 -0.233 0.000 0.925 37 D HN 0.505 nan 8.370 nan 0.000 0.524 38 R N -0.858 119.421 120.500 -0.368 0.000 2.651 38 R HA 0.558 4.898 4.340 -0.000 0.000 0.278 38 R C -1.400 174.712 176.300 -0.313 0.000 1.010 38 R CA -0.693 55.280 56.100 -0.212 0.000 0.896 38 R CB 1.596 31.835 30.300 -0.103 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.659 119.385 119.950 0.157 0.000 2.629 39 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 39 F C 0.797 176.738 175.800 0.235 0.000 1.081 39 F CA -0.721 57.386 58.000 0.178 0.000 0.954 39 F CB 2.097 41.182 39.000 0.142 0.000 1.337 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 T N 2.930 117.706 114.554 0.370 0.000 2.937 40 T HA 0.113 4.462 4.350 -0.000 0.000 0.316 40 T C -1.602 173.219 174.700 0.201 0.000 1.079 40 T CA -0.953 61.274 62.100 0.211 0.000 1.131 40 T CB 0.596 69.539 68.868 0.125 0.000 1.000 40 T HN 0.413 nan 8.240 nan 0.000 0.549 41 P HA 0.154 nan 4.420 nan 0.000 0.256 41 P C 0.367 177.534 177.300 -0.221 0.000 1.335 41 P CA 0.206 63.210 63.100 -0.160 0.000 0.808 41 P CB -0.372 31.111 31.700 -0.362 0.000 1.305 42 F N 0.150 120.166 119.950 0.110 0.000 2.797 42 F HA 0.047 4.574 4.527 -0.000 0.000 0.302 42 F C 1.887 177.754 175.800 0.113 0.000 1.130 42 F CA 0.183 58.244 58.000 0.102 0.000 1.387 42 F CB -0.950 38.099 39.000 0.082 0.000 1.107 42 F HN -0.062 nan 8.300 nan 0.000 0.577 43 T N -3.159 111.545 114.554 0.249 0.000 2.770 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 43 T C 1.493 176.319 174.700 0.208 0.000 0.981 43 T CA -0.102 62.143 62.100 0.241 0.000 0.955 43 T CB 1.090 70.076 68.868 0.196 0.000 1.060 43 T HN 0.010 nan 8.240 nan 0.000 0.531 44 T N 0.821 115.514 114.554 0.232 0.000 2.777 44 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 44 T C 2.181 176.917 174.700 0.060 0.000 1.040 44 T CA 1.751 63.925 62.100 0.122 0.000 1.141 44 T CB -0.966 67.943 68.868 0.068 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.544 117.144 114.554 0.077 0.000 2.653 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 45 T C 1.592 176.307 174.700 0.026 0.000 1.035 45 T CA 1.532 63.663 62.100 0.050 0.000 1.154 45 T CB -0.649 68.262 68.868 0.070 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.408 120.827 120.400 0.032 0.000 2.315 46 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 46 D C 1.768 178.014 176.300 -0.090 0.000 0.977 46 D CA 0.750 54.737 54.000 -0.021 0.000 0.894 46 D CB 0.008 40.794 40.800 -0.023 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.763 120.636 119.914 -0.068 0.000 3.307 47 V HA 0.092 4.211 4.120 -0.000 0.000 0.253 47 V C 1.063 177.102 176.094 -0.091 0.000 1.149 47 V CA 0.153 62.382 62.300 -0.118 0.000 1.112 47 V CB 0.143 31.934 31.823 -0.054 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.471 123.261 122.820 -0.050 0.000 2.524 48 A HA 0.484 4.804 4.320 -0.000 0.000 0.250 48 A C 1.781 179.348 177.584 -0.029 0.000 1.078 48 A CA 0.609 52.632 52.037 -0.024 0.000 0.761 48 A CB 0.275 19.271 19.000 -0.008 0.000 1.012 48 A HN 0.547 nan 8.150 nan 0.000 0.500 49 A N 2.700 125.520 122.820 0.000 0.000 1.940 49 A HA 0.149 4.469 4.320 -0.000 0.000 0.221 49 A C 2.214 179.786 177.584 -0.021 0.000 1.190 49 A CA 2.397 54.439 52.037 0.008 0.000 0.647 49 A CB -1.040 17.991 19.000 0.052 0.000 0.821 49 A HN 2.765 nan 8.150 nan 0.000 0.457 50 G N -2.906 105.881 108.800 -0.021 0.000 2.157 50 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.239 50 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.239 50 G C 0.059 174.947 174.900 -0.020 0.000 0.982 50 G CA 0.297 45.383 45.100 -0.022 0.000 0.650 50 G HN 1.331 nan 8.290 nan 0.000 0.527 51 L N 0.328 121.519 121.223 -0.054 0.000 2.349 51 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 51 L C 0.303 177.165 176.870 -0.013 0.000 1.115 51 L CA -1.514 53.280 54.840 -0.077 0.000 0.820 51 L CB 0.562 42.474 42.059 -0.246 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.036 128.262 121.300 -0.123 0.000 2.387 52 W HA 0.497 5.157 4.660 -0.000 0.000 0.310 52 W C -0.524 175.851 176.519 -0.240 0.000 1.181 52 W CA -0.104 57.195 57.345 -0.078 0.000 1.333 52 W CB 0.210 29.714 29.460 0.074 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.478 126.917 119.800 -0.601 0.000 2.548 53 Q HA 0.231 4.571 4.340 -0.000 0.000 0.232 53 Q C -2.732 172.761 176.000 -0.844 0.000 0.838 53 Q CA -1.302 53.981 55.803 -0.868 0.000 1.032 53 Q CB 1.623 30.006 28.738 -0.592 0.000 1.548 53 Q HN 0.167 nan 8.270 nan 0.000 0.479 54 P HA 0.121 nan 4.420 nan 0.000 0.275 54 P C -0.942 176.385 177.300 0.045 0.000 1.266 54 P CA -0.244 62.528 63.100 -0.545 0.000 0.793 54 P CB 0.338 31.672 31.700 -0.609 0.000 1.074 55 Y N -0.206 120.168 120.300 0.122 0.000 2.550 55 Y HA -0.027 4.523 4.550 -0.000 0.000 0.343 55 Y C 2.284 178.496 175.900 0.519 0.000 1.245 55 Y CA -0.137 58.168 58.100 0.342 0.000 1.462 55 Y CB -1.016 37.642 38.460 0.331 0.000 1.340 55 Y HN 0.427 nan 8.280 nan 0.000 0.604 56 T N -2.468 112.488 114.554 0.670 0.000 2.962 56 T HA -0.034 4.316 4.350 -0.000 0.000 0.270 56 T C 0.558 175.510 174.700 0.420 0.000 1.088 56 T CA 0.674 63.140 62.100 0.610 0.000 1.127 56 T CB -0.380 68.813 68.868 0.542 0.000 0.883 56 T HN 0.399 nan 8.240 nan 0.000 0.493 57 S N 1.483 117.425 115.700 0.402 0.000 2.592 57 S HA 0.287 4.756 4.470 -0.000 0.000 0.271 57 S C 0.094 174.872 174.600 0.297 0.000 1.326 57 S CA -0.907 57.464 58.200 0.285 0.000 1.024 57 S CB 1.172 64.521 63.200 0.249 0.000 0.921 57 S HN 0.435 nan 8.310 nan 0.000 0.527 58 E N 1.829 122.117 120.200 0.147 0.000 2.461 58 E HA 0.030 4.379 4.350 -0.000 0.000 0.263 58 E C -2.134 174.381 176.600 -0.142 0.000 1.143 58 E CA -1.036 55.351 56.400 -0.021 0.000 0.994 58 E CB -0.004 29.643 29.700 -0.088 0.000 0.973 58 E HN 0.334 nan 8.360 nan 0.000 0.457 59 P HA -0.039 nan 4.420 nan 0.000 0.268 59 P C 0.184 177.364 177.300 -0.200 0.000 1.204 59 P CA 0.253 63.121 63.100 -0.386 0.000 0.768 59 P CB 1.069 32.442 31.700 -0.544 0.000 0.842 60 S N 2.532 118.156 115.700 -0.127 0.000 2.368 60 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 60 S C 0.880 175.426 174.600 -0.089 0.000 1.029 60 S CA 0.788 58.949 58.200 -0.065 0.000 0.988 60 S CB -0.494 62.701 63.200 -0.008 0.000 0.838 60 S HN 0.654 nan 8.310 nan 0.000 0.462 61 N N 0.176 118.801 118.700 -0.125 0.000 2.457 61 N HA 0.390 5.130 4.740 -0.000 0.000 0.290 61 N C -2.494 172.880 175.510 -0.226 0.000 1.232 61 N CA -1.896 51.062 53.050 -0.153 0.000 0.852 61 N CB 0.253 38.651 38.487 -0.148 0.000 1.313 61 N HN -0.001 nan 8.380 nan 0.000 0.522 62 P HA -0.095 nan 4.420 nan 0.000 0.214 62 P C 1.070 178.151 177.300 -0.365 0.000 1.162 62 P CA 1.594 64.539 63.100 -0.259 0.000 0.874 62 P CB 0.280 31.857 31.700 -0.205 0.000 0.784 63 Q N 0.055 119.540 119.800 -0.526 0.000 2.242 63 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 63 Q C 2.148 177.460 176.000 -1.146 0.000 0.992 63 Q CA 1.441 56.633 55.803 -1.018 0.000 0.889 63 Q CB -0.532 27.370 28.738 -1.393 0.000 0.913 63 Q HN 0.476 nan 8.270 nan 0.000 0.422 64 E N 0.142 119.970 120.200 -0.620 0.000 2.118 64 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 64 E C 1.943 178.506 176.600 -0.063 0.000 0.992 64 E CA 0.996 57.281 56.400 -0.191 0.000 0.804 64 E CB -0.086 29.531 29.700 -0.139 0.000 0.741 64 E HN 0.406 nan 8.360 nan 0.000 0.458 65 A N 1.536 124.277 122.820 -0.132 0.000 1.897 65 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 65 A C 1.824 179.490 177.584 0.136 0.000 1.181 65 A CA 1.065 53.163 52.037 0.103 0.000 0.620 65 A CB -0.288 18.722 19.000 0.017 0.000 0.821 65 A HN 0.125 nan 8.150 nan 0.000 0.443 66 N N -0.452 118.229 118.700 -0.031 0.000 2.166 66 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 66 N C 1.450 177.100 175.510 0.233 0.000 1.019 66 N CA 1.315 54.398 53.050 0.055 0.000 0.856 66 N CB -0.461 38.002 38.487 -0.040 0.000 0.993 66 N HN 0.685 nan 8.380 nan 0.000 0.426 67 W N 2.096 123.475 121.300 0.131 0.000 2.338 67 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 67 W C 1.979 178.628 176.519 0.217 0.000 1.212 67 W CA 0.391 57.825 57.345 0.148 0.000 1.264 67 W CB -1.270 28.263 29.460 0.122 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.251 119.217 118.700 0.444 0.000 2.069 68 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 68 N C 1.726 177.622 175.510 0.643 0.000 1.031 68 N CA 1.772 55.088 53.050 0.444 0.000 0.852 68 N CB -0.945 37.699 38.487 0.261 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.880 120.971 119.800 0.485 0.000 2.050 69 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 69 Q C 1.914 178.144 176.000 0.384 0.000 0.980 69 Q CA 1.483 57.528 55.803 0.403 0.000 0.840 69 Q CB 0.026 28.927 28.738 0.270 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.736 119.285 119.800 0.368 0.000 2.112 70 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 70 Q C 2.093 178.330 176.000 0.394 0.000 0.987 70 Q CA 1.873 57.891 55.803 0.357 0.000 0.858 70 Q CB -0.189 28.770 28.738 0.368 0.000 0.905 70 Q HN 0.387 nan 8.270 nan 0.000 0.420 71 T N 0.958 115.780 114.554 0.446 0.000 2.708 71 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 71 T C 1.382 176.299 174.700 0.361 0.000 1.037 71 T CA 1.200 63.555 62.100 0.425 0.000 1.146 71 T CB -0.444 68.706 68.868 0.470 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.940 123.007 119.950 0.195 0.000 2.126 72 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 72 F C 2.081 177.778 175.800 -0.173 0.000 1.096 72 F CA 1.249 59.055 58.000 -0.322 0.000 1.255 72 F CB -0.343 38.197 39.000 -0.766 0.000 0.997 72 F HN 0.088 nan 8.300 nan 0.000 0.479 73 N N -0.452 118.328 118.700 0.134 0.000 2.106 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.188 73 N C 1.815 177.313 175.510 -0.020 0.000 1.029 73 N CA 1.715 54.791 53.050 0.043 0.000 0.848 73 N CB -1.350 37.219 38.487 0.136 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.030 122.275 120.300 -0.092 0.000 2.151 74 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 74 Y C 2.106 177.917 175.900 -0.149 0.000 1.166 74 Y CA 1.474 59.461 58.100 -0.189 0.000 1.163 74 Y CB -0.444 37.711 38.460 -0.508 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.531 120.572 121.223 -0.200 0.000 1.988 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 75 L C 2.631 179.256 176.870 -0.408 0.000 1.071 75 L CA 1.383 55.983 54.840 -0.400 0.000 0.744 75 L CB -0.964 40.865 42.059 -0.382 0.000 0.893 75 L HN 0.293 nan 8.230 nan 0.000 0.433 76 L N 0.343 121.243 121.223 -0.538 0.000 2.064 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 76 L C 2.957 179.660 176.870 -0.279 0.000 1.077 76 L CA 2.089 56.657 54.840 -0.453 0.000 0.766 76 L CB -0.429 41.380 42.059 -0.418 0.000 0.890 76 L HN 0.518 nan 8.230 nan 0.000 0.435 77 S N -1.718 113.833 115.700 -0.247 0.000 2.419 77 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 77 S C 1.481 175.874 174.600 -0.345 0.000 1.019 77 S CA 1.469 59.511 58.200 -0.263 0.000 0.982 77 S CB -0.674 62.353 63.200 -0.289 0.000 0.789 77 S HN 0.579 nan 8.310 nan 0.000 0.490 78 H N 0.249 119.093 119.070 -0.377 0.000 2.539 78 H HA 0.399 4.955 4.556 -0.000 0.000 0.267 78 H C -0.082 175.076 175.328 -0.283 0.000 0.982 78 H CA -0.154 55.680 56.048 -0.356 0.000 1.146 78 H CB 0.037 29.502 29.762 -0.494 0.000 1.382 78 H HN 0.327 nan 8.280 nan 0.000 0.577 79 I N 1.213 121.685 120.570 -0.163 0.000 2.347 79 I HA 0.178 4.348 4.170 -0.000 0.000 0.294 79 I C 1.275 177.319 176.117 -0.122 0.000 1.090 79 I CA 0.655 61.864 61.300 -0.151 0.000 1.314 79 I CB 0.219 38.117 38.000 -0.170 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.752 113.492 108.800 -0.101 0.000 2.705 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G C 0.455 175.311 174.900 -0.073 0.000 1.015 80 G CA 0.103 45.154 45.100 -0.081 0.000 0.743 80 G HN 0.610 nan 8.290 nan 0.000 0.476 81 S N 1.873 117.523 115.700 -0.084 0.000 2.572 81 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 81 S C -0.523 174.046 174.600 -0.052 0.000 1.341 81 S CA -0.041 58.120 58.200 -0.064 0.000 1.043 81 S CB 1.409 64.573 63.200 -0.060 0.000 0.887 81 S HN 0.093 nan 8.310 nan 0.000 0.516 82 P HA 0.071 nan 4.420 nan 0.000 0.239 82 P C 0.328 177.615 177.300 -0.023 0.000 1.184 82 P CA 0.606 63.691 63.100 -0.024 0.000 0.760 82 P CB -0.022 31.673 31.700 -0.008 0.000 0.884 83 N N -0.465 118.219 118.700 -0.026 0.000 2.368 83 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 83 N C 1.697 177.131 175.510 -0.126 0.000 1.076 83 N CA 0.651 53.683 53.050 -0.031 0.000 0.889 83 N CB -0.228 38.285 38.487 0.044 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.659 124.384 122.820 -0.158 0.000 1.944 84 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 84 A C 2.273 179.718 177.584 -0.231 0.000 1.237 84 A CA 2.495 54.389 52.037 -0.238 0.000 0.668 84 A CB -0.814 18.076 19.000 -0.184 0.000 0.830 84 A HN 0.344 nan 8.150 nan 0.000 0.471 85 A N -1.325 121.407 122.820 -0.148 0.000 2.072 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 85 A C 1.801 179.319 177.584 -0.110 0.000 1.156 85 A CA 1.175 53.137 52.037 -0.125 0.000 0.701 85 A CB -0.388 18.563 19.000 -0.081 0.000 0.816 85 A HN 0.560 nan 8.150 nan 0.000 0.458 86 N N -0.674 117.968 118.700 -0.096 0.000 2.396 86 N HA -0.039 4.701 4.740 -0.000 0.000 0.180 86 N C 1.442 176.898 175.510 -0.089 0.000 1.028 86 N CA 0.981 54.010 53.050 -0.036 0.000 0.893 86 N CB -0.220 38.285 38.487 0.031 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.355 119.060 119.600 -0.309 0.000 2.618 87 M HA 0.087 4.567 4.480 -0.000 0.000 0.240 87 M C 0.485 176.588 176.300 -0.328 0.000 1.123 87 M CA 0.367 55.295 55.300 -0.620 0.000 1.060 87 M CB 0.241 32.216 32.600 -1.043 0.000 1.535 87 M HN 0.212 nan 8.290 nan 0.000 0.507 88 G N 1.465 110.139 108.800 -0.210 0.000 2.132 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G C -0.221 174.552 174.900 -0.212 0.000 0.989 88 G CA -0.044 44.965 45.100 -0.152 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.349 122.410 121.223 -0.270 0.000 2.325 89 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 89 L C 0.467 177.224 176.870 -0.190 0.000 1.023 89 L CA 0.242 54.921 54.840 -0.269 0.000 0.811 89 L CB 1.991 43.827 42.059 -0.373 0.000 1.249 89 L HN 0.519 nan 8.230 nan 0.000 0.431 90 T N 1.030 115.493 114.554 -0.152 0.000 2.977 90 T HA 0.420 4.770 4.350 -0.000 0.000 0.345 90 T C -2.949 171.701 174.700 -0.083 0.000 1.562 90 T CA -1.325 60.709 62.100 -0.110 0.000 1.090 90 T CB 1.727 70.550 68.868 -0.074 0.000 1.383 90 T HN 0.183 nan 8.240 nan 0.000 0.484 91 P HA 0.592 nan 4.420 nan 0.000 0.274 91 P C -1.047 176.256 177.300 0.005 0.000 1.237 91 P CA -0.525 62.553 63.100 -0.037 0.000 0.793 91 P CB 0.750 32.428 31.700 -0.036 0.000 0.977 92 V N 1.003 120.948 119.914 0.051 0.000 2.932 92 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 92 V C -0.360 175.762 176.094 0.047 0.000 1.147 92 V CA -0.524 61.820 62.300 0.073 0.000 0.951 92 V CB 2.248 34.191 31.823 0.201 0.000 1.031 92 V HN 0.404 nan 8.190 nan 0.000 0.426 93 S N 1.085 116.700 115.700 -0.142 0.000 2.621 93 S HA 1.003 5.473 4.470 -0.000 0.000 0.302 93 S C 0.164 174.114 174.600 -1.084 0.000 1.093 93 S CA -0.004 57.935 58.200 -0.434 0.000 1.017 93 S CB 1.996 65.055 63.200 -0.234 0.000 1.077 93 S HN 1.456 nan 8.310 nan 0.000 0.517 94 G N 0.346 108.050 108.800 -1.828 0.000 2.356 94 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 94 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 94 G C -2.428 171.495 174.900 -1.629 0.000 1.423 94 G CA -0.745 43.013 45.100 -2.236 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.422 120.360 120.300 -0.603 0.000 2.361 95 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 95 Y C 0.595 176.477 175.900 -0.029 0.000 1.101 95 Y CA -0.910 57.074 58.100 -0.194 0.000 1.137 95 Y CB 1.747 40.033 38.460 -0.289 0.000 1.207 95 Y HN 0.247 nan 8.280 nan 0.000 0.463 96 N N 3.918 122.677 118.700 0.098 0.000 2.518 96 N HA 0.372 5.112 4.740 -0.000 0.000 0.254 96 N C -1.403 173.832 175.510 -0.459 0.000 0.979 96 N CA -0.322 52.652 53.050 -0.126 0.000 0.930 96 N CB 1.252 39.711 38.487 -0.046 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.574 123.457 121.223 -0.568 0.000 2.325 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 97 L C -0.491 176.041 176.870 -0.564 0.000 1.054 97 L CA -0.514 54.006 54.840 -0.534 0.000 0.804 97 L CB 0.586 42.128 42.059 -0.862 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.174 120.204 119.950 0.133 0.000 2.620 98 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 98 F C 0.796 176.779 175.800 0.304 0.000 1.069 98 F CA -0.826 57.289 58.000 0.193 0.000 0.953 98 F CB 1.794 40.815 39.000 0.035 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.206 120.945 120.500 0.399 0.000 2.334 99 R HA 0.195 4.535 4.340 -0.000 0.000 0.216 99 R C -0.780 175.603 176.300 0.139 0.000 0.905 99 R CA 0.237 56.448 56.100 0.186 0.000 1.064 99 R CB 0.277 30.619 30.300 0.070 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.508 100 E N -2.123 118.166 120.200 0.148 0.000 2.403 100 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 100 E C -1.651 174.809 176.600 -0.233 0.000 1.101 100 E CA -0.994 55.413 56.400 0.013 0.000 0.856 100 E CB 0.385 30.065 29.700 -0.033 0.000 1.303 100 E HN -0.026 nan 8.360 nan 0.000 0.441 101 A N 0.954 123.526 122.820 -0.412 0.000 2.531 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 101 A C -0.262 176.808 177.584 -0.857 0.000 1.062 101 A CA 0.061 51.463 52.037 -1.058 0.000 0.760 101 A CB 0.391 19.068 19.000 -0.538 0.000 0.995 101 A HN 0.413 nan 8.150 nan 0.000 0.501 102 V N 4.467 123.706 119.914 -1.125 0.000 2.932 102 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 102 V C -2.278 173.656 176.094 -0.265 0.000 1.147 102 V CA -1.155 60.770 62.300 -0.626 0.000 0.951 102 V CB 2.372 33.606 31.823 -0.981 0.000 1.031 102 V HN 0.956 nan 8.190 nan 0.000 0.426 103 P HA 0.183 nan 4.420 nan 0.000 0.269 103 P C -0.868 176.457 177.300 0.041 0.000 1.215 103 P CA -0.238 62.840 63.100 -0.036 0.000 0.780 103 P CB 0.491 32.154 31.700 -0.062 0.000 0.898 104 D N 2.450 122.804 120.400 -0.077 0.000 2.443 104 D HA 0.116 4.756 4.640 -0.000 0.000 0.239 104 D C -1.781 174.128 176.300 -0.652 0.000 1.136 104 D CA -0.710 53.025 54.000 -0.441 0.000 0.879 104 D CB -0.576 39.911 40.800 -0.520 0.000 1.195 104 D HN 0.313 nan 8.370 nan 0.000 0.443 105 P HA -0.004 nan 4.420 nan 0.000 0.274 105 P C 0.460 177.127 177.300 -1.056 0.000 1.231 105 P CA -0.281 62.058 63.100 -1.268 0.000 0.790 105 P CB 0.315 30.444 31.700 -2.618 0.000 0.951 106 Y N 1.200 121.120 120.300 -0.633 0.000 2.333 106 Y HA -0.093 4.456 4.550 -0.000 0.000 0.290 106 Y C 1.777 177.517 175.900 -0.267 0.000 1.144 106 Y CA 0.512 58.406 58.100 -0.343 0.000 1.228 106 Y CB -1.197 37.189 38.460 -0.123 0.000 0.985 106 Y HN 0.403 nan 8.280 nan 0.000 0.542 107 W N 3.517 124.380 121.300 -0.729 0.000 3.180 107 W HA 0.169 4.829 4.660 -0.000 0.000 0.254 107 W C 1.578 177.859 176.519 -0.396 0.000 1.318 107 W CA 0.317 57.365 57.345 -0.495 0.000 1.608 107 W CB -0.575 28.601 29.460 -0.473 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.452 121.405 120.400 -0.746 0.000 2.144 108 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 108 K C 0.883 177.267 176.600 -0.359 0.000 1.047 108 K CA 2.383 58.084 56.287 -0.975 0.000 0.927 108 K CB -0.581 30.945 32.500 -1.624 0.000 0.716 108 K HN -0.060 nan 8.250 nan 0.000 0.454 109 D N -0.157 120.104 120.400 -0.233 0.000 2.339 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 109 D C 1.590 177.833 176.300 -0.095 0.000 1.050 109 D CA 0.473 54.406 54.000 -0.111 0.000 0.856 109 D CB 0.158 40.905 40.800 -0.088 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.462 119.992 119.600 -0.116 0.000 2.288 110 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 110 M C 1.083 176.955 176.300 -0.714 0.000 1.072 110 M CA 0.505 55.629 55.300 -0.295 0.000 1.132 110 M CB 0.420 32.906 32.600 -0.191 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.674 118.956 119.914 -0.473 0.000 3.336 111 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 111 V C -0.015 176.018 176.094 -0.102 0.000 1.073 111 V CA -1.211 60.797 62.300 -0.486 0.000 1.074 111 V CB 0.493 32.292 31.823 -0.041 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.309 123.563 121.223 0.052 0.000 2.290 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 112 L C 1.301 178.249 176.870 0.130 0.000 1.078 112 L CA 0.324 55.227 54.840 0.106 0.000 0.815 112 L CB 0.562 42.700 42.059 0.130 0.000 1.162 112 L HN 1.218 nan 8.230 nan 0.000 0.435 113 G N 2.752 111.627 108.800 0.126 0.000 2.176 113 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G C 0.063 175.064 174.900 0.167 0.000 1.024 113 G CA -0.282 44.902 45.100 0.140 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.447 121.434 119.950 0.062 0.000 2.629 114 F HA 0.443 4.970 4.527 -0.000 0.000 0.377 114 F C 0.999 176.826 175.800 0.045 0.000 1.101 114 F CA 0.994 59.020 58.000 0.043 0.000 1.301 114 F CB 0.478 39.431 39.000 -0.077 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.890 123.968 120.500 -0.703 0.000 2.709 115 R HA 0.404 4.744 4.340 -0.000 0.000 0.270 115 R C -1.996 174.090 176.300 -0.355 0.000 1.038 115 R CA -1.253 54.670 56.100 -0.296 0.000 0.872 115 R CB 0.921 31.171 30.300 -0.083 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.044 122.374 120.400 -0.117 0.000 2.218 116 K HA 0.317 4.636 4.320 -0.000 0.000 0.276 116 K C -0.157 176.430 176.600 -0.022 0.000 1.022 116 K CA -0.581 55.687 56.287 -0.031 0.000 0.946 116 K CB 0.853 33.348 32.500 -0.008 0.000 1.000 116 K HN 0.338 nan 8.250 nan 0.000 0.468 117 L N 1.850 123.079 121.223 0.010 0.000 2.452 117 L HA 0.091 4.431 4.340 -0.000 0.000 0.267 117 L C 1.172 178.052 176.870 0.016 0.000 1.188 117 L CA -0.219 54.663 54.840 0.070 0.000 0.821 117 L CB 0.455 42.621 42.059 0.178 0.000 1.102 117 L HN 0.781 nan 8.230 nan 0.000 0.470 118 T N -1.381 113.189 114.554 0.026 0.000 2.881 118 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 118 T C -1.924 172.792 174.700 0.025 0.000 0.982 118 T CA -1.781 60.324 62.100 0.009 0.000 0.989 118 T CB 1.601 70.465 68.868 -0.007 0.000 1.058 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 P HA -0.019 nan 4.420 nan 0.000 0.215 119 P C 1.711 179.010 177.300 -0.001 0.000 1.157 119 P CA 1.015 64.127 63.100 0.020 0.000 0.863 119 P CB 0.037 31.747 31.700 0.016 0.000 0.787 120 R N 0.081 120.572 120.500 -0.016 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.228 178.487 176.300 -0.069 0.000 1.142 120 R CA 1.508 57.582 56.100 -0.042 0.000 0.960 120 R CB -0.690 29.584 30.300 -0.043 0.000 0.858 120 R HN 0.397 nan 8.270 nan 0.000 0.439 121 E N 0.705 120.886 120.200 -0.031 0.000 2.051 121 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 121 E C 2.077 178.625 176.600 -0.085 0.000 0.991 121 E CA 0.910 57.294 56.400 -0.026 0.000 0.799 121 E CB -0.156 29.623 29.700 0.132 0.000 0.748 121 E HN 0.290 nan 8.360 nan 0.000 0.449 122 L N 1.385 122.630 121.223 0.036 0.000 2.349 122 L HA -0.196 4.144 4.340 -0.000 0.000 0.220 122 L C 1.766 178.619 176.870 -0.028 0.000 1.130 122 L CA 0.683 55.585 54.840 0.103 0.000 0.791 122 L CB -0.253 41.878 42.059 0.121 0.000 0.918 122 L HN 0.100 nan 8.230 nan 0.000 0.444 123 D N -0.391 119.934 120.400 -0.125 0.000 2.317 123 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 123 D C 2.229 178.348 176.300 -0.301 0.000 0.966 123 D CA 0.817 54.729 54.000 -0.146 0.000 0.876 123 D CB 0.168 40.903 40.800 -0.107 0.000 0.927 123 D HN 0.416 nan 8.370 nan 0.000 0.519 124 M N -0.226 119.006 119.600 -0.614 0.000 2.229 124 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 124 M C -0.069 175.672 176.300 -0.932 0.000 1.063 124 M CA 1.069 55.803 55.300 -0.943 0.000 1.114 124 M CB 0.013 31.876 32.600 -1.227 0.000 1.387 124 M HN -0.115 nan 8.290 nan 0.000 0.420 125 F N -1.068 118.852 119.950 -0.051 0.000 2.513 125 F HA 0.367 4.893 4.527 -0.000 0.000 0.358 125 F C -2.058 173.799 175.800 0.095 0.000 1.118 125 F CA -2.808 55.201 58.000 0.016 0.000 1.037 125 F CB -0.140 38.844 39.000 -0.028 0.000 1.276 125 F HN -0.187 nan 8.300 nan 0.000 0.446 126 P HA -0.141 nan 4.420 nan 0.000 0.215 126 P C 1.076 178.456 177.300 0.133 0.000 1.157 126 P CA 1.346 64.508 63.100 0.104 0.000 0.863 126 P CB 0.396 32.123 31.700 0.045 0.000 0.787 127 D N -1.856 118.622 120.400 0.130 0.000 2.315 127 D HA -0.137 4.503 4.640 -0.000 0.000 0.211 127 D C 0.564 176.719 176.300 -0.242 0.000 0.977 127 D CA 1.186 55.136 54.000 -0.082 0.000 0.894 127 D CB -0.376 40.297 40.800 -0.211 0.000 0.910 127 D HN 0.258 nan 8.370 nan 0.000 0.490 128 Y N -0.893 119.474 120.300 0.112 0.000 2.565 128 Y HA 0.450 5.000 4.550 -0.000 0.000 0.325 128 Y C 1.736 177.718 175.900 0.136 0.000 1.221 128 Y CA -0.703 57.468 58.100 0.117 0.000 1.316 128 Y CB 0.989 39.507 38.460 0.097 0.000 1.404 128 Y HN -0.388 nan 8.280 nan 0.000 0.527 129 R N -0.864 119.820 120.500 0.307 0.000 2.551 129 R HA 0.149 4.489 4.340 -0.000 0.000 0.316 129 R C -1.450 175.042 176.300 0.319 0.000 0.934 129 R CA -0.035 56.211 56.100 0.243 0.000 1.117 129 R CB 0.950 31.357 30.300 0.178 0.000 1.626 129 R HN 0.630 nan 8.270 nan 0.000 0.513 130 Y N -0.383 120.048 120.300 0.217 0.000 2.624 130 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 130 Y C -0.892 175.157 175.900 0.248 0.000 1.155 130 Y CA -0.406 57.813 58.100 0.197 0.000 1.046 130 Y CB 2.051 40.596 38.460 0.142 0.000 1.316 130 Y HN 0.076 nan 8.280 nan 0.000 0.457 131 G N 1.203 109.865 108.800 -0.231 0.000 2.320 131 G HA2 0.392 4.352 3.960 -0.000 0.000 0.296 131 G HA3 0.392 4.352 3.960 -0.000 0.000 0.296 131 G C -2.398 172.505 174.900 0.005 0.000 1.306 131 G CA -0.838 44.265 45.100 0.006 0.000 0.836 131 G HN 0.545 nan 8.290 nan 0.000 0.517 132 W N -1.228 120.151 121.300 0.133 0.000 2.967 132 W HA 0.833 5.493 4.660 -0.000 0.000 0.342 132 W C -1.275 175.221 176.519 -0.038 0.000 1.162 132 W CA -1.669 55.633 57.345 -0.072 0.000 1.085 132 W CB 1.475 30.876 29.460 -0.099 0.000 1.460 132 W HN 0.507 nan 8.180 nan 0.000 0.584 133 F N 2.178 122.062 119.950 -0.111 0.000 2.591 133 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 133 F C -0.846 174.827 175.800 -0.211 0.000 1.098 133 F CA -0.725 57.142 58.000 -0.221 0.000 0.937 133 F CB 1.454 40.287 39.000 -0.279 0.000 1.250 133 F HN 0.533 nan 8.300 nan 0.000 0.447 134 N N 0.844 119.127 118.700 -0.695 0.000 3.348 134 N HA 0.504 5.244 4.740 -0.000 0.000 0.233 134 N C -2.176 173.155 175.510 -0.298 0.000 1.440 134 N CA -1.015 51.928 53.050 -0.179 0.000 0.887 134 N CB 1.900 40.492 38.487 0.175 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.132 114.681 114.554 -0.008 0.000 2.888 135 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 135 T C -0.567 174.226 174.700 0.156 0.000 1.017 135 T CA -0.469 61.647 62.100 0.027 0.000 1.022 135 T CB 1.425 70.338 68.868 0.076 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.046 116.867 115.700 0.201 0.000 3.070 136 S HA 0.778 5.248 4.470 -0.000 0.000 0.320 136 S C -1.909 172.783 174.600 0.155 0.000 1.215 136 S CA -0.738 57.622 58.200 0.267 0.000 0.956 136 S CB 0.385 63.762 63.200 0.295 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.294 122.597 121.223 0.132 0.000 2.309 137 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 137 L C -0.981 175.910 176.870 0.036 0.000 1.021 137 L CA -0.885 53.952 54.840 -0.005 0.000 0.823 137 L CB 1.832 43.783 42.059 -0.180 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.277 122.829 120.570 -0.029 0.000 2.466 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 138 I C -1.451 174.607 176.117 -0.099 0.000 1.026 138 I CA -0.610 60.671 61.300 -0.032 0.000 1.078 138 I CB 2.510 40.494 38.000 -0.027 0.000 1.249 138 I HN 0.268 nan 8.210 nan 0.000 0.429 139 L N 7.633 128.796 121.223 -0.099 0.000 2.401 139 L HA 0.391 4.730 4.340 -0.000 0.000 0.263 139 L C -0.183 176.612 176.870 -0.125 0.000 1.004 139 L CA -0.238 54.482 54.840 -0.200 0.000 0.881 139 L CB 1.280 43.187 42.059 -0.252 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.759 122.899 120.200 -0.100 0.000 2.324 140 E HA 0.312 4.662 4.350 -0.000 0.000 0.271 140 E C 1.011 177.614 176.600 0.005 0.000 1.028 140 E CA 0.544 56.915 56.400 -0.048 0.000 0.890 140 E CB 1.136 30.805 29.700 -0.051 0.000 1.004 140 E HN 0.810 nan 8.360 nan 0.000 0.431 141 G N 5.336 114.143 108.800 0.012 0.000 2.587 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G C 1.479 176.420 174.900 0.068 0.000 1.240 141 G CA 0.532 45.663 45.100 0.053 0.000 0.794 141 G HN 0.551 nan 8.290 nan 0.000 0.580 142 R N 0.878 121.388 120.500 0.017 0.000 2.096 142 R HA -0.086 4.254 4.340 -0.000 0.000 0.240 142 R C 2.508 178.839 176.300 0.051 0.000 1.139 142 R CA 2.111 58.221 56.100 0.017 0.000 0.952 142 R CB -0.731 29.551 30.300 -0.031 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.013 119.416 120.400 0.049 0.000 2.002 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 143 K C 2.168 178.871 176.600 0.172 0.000 1.048 143 K CA 1.523 57.856 56.287 0.077 0.000 0.930 143 K CB -0.478 32.041 32.500 0.032 0.000 0.714 143 K HN 0.075 nan 8.250 nan 0.000 0.438 144 Y N 1.727 122.032 120.300 0.009 0.000 2.193 144 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 144 Y C 1.654 177.643 175.900 0.150 0.000 1.166 144 Y CA 1.414 59.547 58.100 0.054 0.000 1.181 144 Y CB -0.370 38.070 38.460 -0.033 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.441 120.868 121.223 0.143 0.000 1.994 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.208 145 L C 2.519 179.432 176.870 0.072 0.000 1.071 145 L CA 1.917 56.796 54.840 0.064 0.000 0.745 145 L CB -0.767 41.344 42.059 0.086 0.000 0.892 145 L HN 0.265 nan 8.230 nan 0.000 0.431 146 Q N -1.172 118.682 119.800 0.089 0.000 2.096 146 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 146 Q C 1.984 178.041 176.000 0.095 0.000 0.982 146 Q CA 2.183 58.020 55.803 0.057 0.000 0.850 146 Q CB -0.390 28.382 28.738 0.057 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.576 122.867 121.300 -0.015 0.000 2.353 147 W HA -0.169 4.491 4.660 -0.000 0.000 0.319 147 W C 1.812 178.309 176.519 -0.036 0.000 1.207 147 W CA 1.305 58.648 57.345 -0.004 0.000 1.291 147 W CB -0.419 29.082 29.460 0.068 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.074 121.215 121.223 0.110 0.000 2.043 148 L HA -0.336 4.003 4.340 -0.000 0.000 0.212 148 L C 2.414 179.217 176.870 -0.112 0.000 1.075 148 L CA 2.089 56.879 54.840 -0.084 0.000 0.752 148 L CB -1.403 40.595 42.059 -0.101 0.000 0.891 148 L HN 0.013 nan 8.230 nan 0.000 0.432 149 T N -0.852 113.657 114.554 -0.074 0.000 2.652 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.716 176.268 174.700 -0.247 0.000 1.039 149 T CA 1.601 63.603 62.100 -0.163 0.000 1.153 149 T CB -0.223 68.489 68.868 -0.261 0.000 0.863 149 T HN 0.425 nan 8.240 nan 0.000 0.428 150 E N 0.601 120.654 120.200 -0.245 0.000 2.058 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 150 E C 2.623 179.044 176.600 -0.298 0.000 0.997 150 E CA 0.924 57.170 56.400 -0.256 0.000 0.801 150 E CB -0.130 29.444 29.700 -0.210 0.000 0.746 150 E HN 0.138 nan 8.360 nan 0.000 0.450 151 R N 0.864 121.103 120.500 -0.436 0.000 2.094 151 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 151 R C 2.379 178.512 176.300 -0.279 0.000 1.137 151 R CA 1.195 57.030 56.100 -0.442 0.000 0.943 151 R CB -0.949 28.953 30.300 -0.664 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.432 120.676 121.223 -0.191 0.000 2.012 152 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 152 L C 2.241 179.055 176.870 -0.092 0.000 1.073 152 L CA 1.936 56.712 54.840 -0.106 0.000 0.748 152 L CB -0.818 41.329 42.059 0.146 0.000 0.891 152 L HN 0.286 nan 8.230 nan 0.000 0.431 153 T N -0.510 113.998 114.554 -0.077 0.000 2.665 153 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 153 T C 1.686 176.312 174.700 -0.124 0.000 1.035 153 T CA 1.786 63.826 62.100 -0.100 0.000 1.151 153 T CB -0.266 68.484 68.868 -0.196 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.703 120.810 120.200 -0.155 0.000 2.153 154 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 154 E C 2.248 178.759 176.600 -0.149 0.000 0.988 154 E CA 0.725 57.044 56.400 -0.136 0.000 0.811 154 E CB -0.149 29.466 29.700 -0.143 0.000 0.746 154 E HN 0.391 nan 8.360 nan 0.000 0.466 155 R N -0.124 120.239 120.500 -0.229 0.000 2.323 155 R HA 0.035 4.375 4.340 -0.000 0.000 0.198 155 R C 0.952 177.083 176.300 -0.282 0.000 0.988 155 R CA 0.502 56.397 56.100 -0.343 0.000 1.041 155 R CB 0.153 30.055 30.300 -0.664 0.000 0.926 155 R HN 0.268 nan 8.270 nan 0.000 0.476 156 G N 0.638 109.343 108.800 -0.157 0.000 2.137 156 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G C 0.077 174.956 174.900 -0.035 0.000 1.002 156 G CA -0.083 44.980 45.100 -0.062 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.802 120.674 119.914 -0.069 0.000 2.583 157 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 157 V C 0.841 176.965 176.094 0.051 0.000 1.051 157 V CA -0.030 62.248 62.300 -0.037 0.000 1.010 157 V CB 1.450 33.205 31.823 -0.113 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.981 124.385 120.400 0.008 0.000 2.130 158 K HA 0.558 4.877 4.320 -0.000 0.000 0.268 158 K C -1.218 175.265 176.600 -0.195 0.000 0.983 158 K CA -0.349 55.920 56.287 -0.030 0.000 0.893 158 K CB 1.334 33.811 32.500 -0.038 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.795 121.443 119.950 -0.502 0.000 2.458 159 F HA 0.495 5.022 4.527 -0.000 0.000 0.330 159 F C -0.329 175.048 175.800 -0.706 0.000 1.082 159 F CA -0.731 57.061 58.000 -0.347 0.000 0.995 159 F CB 0.894 39.712 39.000 -0.304 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.725 122.955 119.950 0.467 0.000 2.573 160 F HA 0.388 4.915 4.527 -0.000 0.000 0.316 160 F C -0.815 175.221 175.800 0.392 0.000 1.148 160 F CA -0.966 57.234 58.000 0.334 0.000 0.940 160 F CB 1.506 40.648 39.000 0.236 0.000 1.214 160 F HN 0.109 nan 8.300 nan 0.000 0.448 161 L N 5.637 127.141 121.223 0.469 0.000 2.342 161 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 161 L C -0.405 176.554 176.870 0.148 0.000 1.095 161 L CA 0.245 55.335 54.840 0.417 0.000 0.843 161 L CB -0.560 41.683 42.059 0.307 0.000 1.201 161 L HN 0.627 nan 8.230 nan 0.000 0.445 162 R N 3.768 124.298 120.500 0.050 0.000 2.710 162 R HA 0.354 4.694 4.340 -0.000 0.000 0.270 162 R C -1.289 174.943 176.300 -0.113 0.000 1.021 162 R CA -1.102 54.947 56.100 -0.086 0.000 0.889 162 R CB 1.957 32.100 30.300 -0.263 0.000 1.243 162 R HN 0.410 nan 8.270 nan 0.000 0.464 163 K N 1.898 122.218 120.400 -0.133 0.000 2.334 163 K HA 0.276 4.596 4.320 -0.000 0.000 0.265 163 K C -0.653 175.872 176.600 -0.124 0.000 1.039 163 K CA -0.431 55.777 56.287 -0.133 0.000 0.920 163 K CB 1.315 33.731 32.500 -0.141 0.000 1.160 163 K HN 0.291 nan 8.250 nan 0.000 0.451 164 V N 4.650 124.508 119.914 -0.094 0.000 2.637 164 V HA -0.001 4.119 4.120 -0.000 0.000 0.296 164 V C 0.967 176.983 176.094 -0.130 0.000 1.046 164 V CA 0.356 62.605 62.300 -0.085 0.000 1.066 164 V CB 1.260 33.066 31.823 -0.029 0.000 0.968 164 V HN 0.903 nan 8.190 nan 0.000 0.483 165 E N 2.110 122.228 120.200 -0.136 0.000 2.340 165 E HA 0.126 4.476 4.350 -0.000 0.000 0.198 165 E C 0.391 176.884 176.600 -0.179 0.000 0.961 165 E CA 0.547 56.860 56.400 -0.145 0.000 0.905 165 E CB 0.961 30.589 29.700 -0.120 0.000 0.884 165 E HN 0.782 nan 8.360 nan 0.000 0.491 166 S N -0.910 114.671 115.700 -0.198 0.000 2.537 166 S HA 0.304 4.774 4.470 -0.000 0.000 0.271 166 S C 0.118 174.593 174.600 -0.209 0.000 1.148 166 S CA -0.717 57.344 58.200 -0.233 0.000 0.868 166 S CB 0.300 63.404 63.200 -0.159 0.000 1.115 166 S HN -0.110 nan 8.310 nan 0.000 0.461 167 F N 1.369 121.317 119.950 -0.004 0.000 2.202 167 F HA 0.012 4.539 4.527 -0.000 0.000 0.301 167 F C 2.584 178.280 175.800 -0.172 0.000 1.082 167 F CA 1.663 59.673 58.000 0.017 0.000 1.313 167 F CB -0.498 38.608 39.000 0.177 0.000 1.024 167 F HN 0.914 nan 8.300 nan 0.000 0.495 168 E N 0.570 120.577 120.200 -0.321 0.000 2.033 168 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 168 E C 2.256 178.584 176.600 -0.452 0.000 1.011 168 E CA 1.731 57.502 56.400 -1.048 0.000 0.815 168 E CB -0.263 28.800 29.700 -1.061 0.000 0.755 168 E HN 0.552 nan 8.360 nan 0.000 0.451 169 E N -0.113 119.931 120.200 -0.260 0.000 2.045 169 E HA -0.257 4.093 4.350 -0.000 0.000 0.212 169 E C 2.126 178.679 176.600 -0.079 0.000 1.039 169 E CA 2.262 58.574 56.400 -0.147 0.000 0.860 169 E CB -0.190 29.442 29.700 -0.114 0.000 0.776 169 E HN 0.213 nan 8.360 nan 0.000 0.467 170 V N 1.202 121.109 119.914 -0.012 0.000 2.453 170 V HA -0.312 3.807 4.120 -0.000 0.000 0.252 170 V C 2.445 178.563 176.094 0.041 0.000 1.068 170 V CA 1.888 64.231 62.300 0.071 0.000 1.070 170 V CB -0.898 31.011 31.823 0.144 0.000 0.664 170 V HN 0.525 nan 8.190 nan 0.000 0.461 171 A N -0.129 122.694 122.820 0.005 0.000 1.933 171 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 171 A C 2.366 179.948 177.584 -0.003 0.000 1.175 171 A CA 1.699 53.751 52.037 0.024 0.000 0.628 171 A CB -0.461 18.549 19.000 0.017 0.000 0.814 171 A HN 0.536 nan 8.150 nan 0.000 0.444 172 R N -0.863 119.604 120.500 -0.055 0.000 2.096 172 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 172 R C 2.145 178.436 176.300 -0.014 0.000 1.127 172 R CA 0.938 57.014 56.100 -0.041 0.000 0.968 172 R CB -0.611 29.649 30.300 -0.067 0.000 0.861 172 R HN 0.510 nan 8.270 nan 0.000 0.440 173 G N -0.286 108.512 108.800 -0.003 0.000 2.653 173 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.212 173 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.212 173 G C 0.880 175.785 174.900 0.008 0.000 1.138 173 G CA 0.711 45.815 45.100 0.006 0.000 0.782 173 G HN 0.517 nan 8.290 nan 0.000 0.535 174 G N -1.687 107.120 108.800 0.011 0.000 2.159 174 G HA2 0.135 4.094 3.960 -0.000 0.000 0.227 174 G HA3 0.135 4.094 3.960 -0.000 0.000 0.227 174 G C 0.517 175.425 174.900 0.014 0.000 0.986 174 G CA 0.227 45.334 45.100 0.013 0.000 0.651 174 G HN 1.426 nan 8.290 nan 0.000 0.523 175 A N 0.195 123.024 122.820 0.015 0.000 2.548 175 A HA 0.466 4.786 4.320 -0.000 0.000 0.247 175 A C 1.245 178.842 177.584 0.022 0.000 1.067 175 A CA 1.218 53.261 52.037 0.010 0.000 0.757 175 A CB 0.257 19.266 19.000 0.015 0.000 0.996 175 A HN 0.228 nan 8.150 nan 0.000 0.504 176 D N 1.148 121.560 120.400 0.019 0.000 2.144 176 D HA 0.092 4.731 4.640 -0.000 0.000 0.207 176 D C 0.218 176.529 176.300 0.019 0.000 0.970 176 D CA 1.393 55.404 54.000 0.018 0.000 0.853 176 D CB 0.112 40.922 40.800 0.016 0.000 1.007 176 D HN 0.274 nan 8.370 nan 0.000 0.469 177 V N 1.328 121.267 119.914 0.042 0.000 2.656 177 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 177 V C -0.407 175.707 176.094 0.034 0.000 1.051 177 V CA -0.720 61.609 62.300 0.049 0.000 0.893 177 V CB 2.607 34.527 31.823 0.162 0.000 0.999 177 V HN -0.038 nan 8.190 nan 0.000 0.426 178 I N 5.338 125.908 120.570 -0.001 0.000 2.441 178 I HA 0.507 4.677 4.170 -0.000 0.000 0.295 178 I C -0.829 175.262 176.117 -0.042 0.000 0.994 178 I CA -0.691 60.602 61.300 -0.011 0.000 1.144 178 I CB 1.889 39.897 38.000 0.013 0.000 1.314 178 I HN 0.310 nan 8.210 nan 0.000 0.445 179 I N 4.569 125.128 120.570 -0.019 0.000 2.354 179 I HA 0.230 4.399 4.170 -0.000 0.000 0.286 179 I C -0.261 175.885 176.117 0.048 0.000 1.007 179 I CA -0.476 60.815 61.300 -0.015 0.000 1.167 179 I CB 0.994 38.980 38.000 -0.022 0.000 1.320 179 I HN 0.538 nan 8.210 nan 0.000 0.458 180 N N 5.951 124.694 118.700 0.072 0.000 2.406 180 N HA 0.214 4.954 4.740 -0.000 0.000 0.251 180 N C -0.739 174.938 175.510 0.278 0.000 1.069 180 N CA -0.112 53.081 53.050 0.239 0.000 0.947 180 N CB 0.604 39.319 38.487 0.380 0.000 1.111 180 N HN 0.556 nan 8.380 nan 0.000 0.497 181 C N 2.714 122.151 119.300 0.228 0.000 3.114 181 C HA 0.212 4.672 4.460 -0.000 0.000 0.215 181 C C 1.393 176.513 174.990 0.217 0.000 1.759 181 C CA -0.546 58.611 59.018 0.232 0.000 1.455 181 C CB -1.223 26.609 27.740 0.152 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.992 112.690 114.554 0.215 0.000 3.144 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 182 T C 1.320 176.173 174.700 0.255 0.000 1.089 182 T CA 0.742 62.971 62.100 0.214 0.000 0.989 182 T CB 0.150 69.113 68.868 0.159 0.000 0.992 182 T HN 0.986 nan 8.240 nan 0.000 0.540 183 G N 2.115 111.037 108.800 0.202 0.000 2.582 183 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G C 1.017 175.888 174.900 -0.048 0.000 1.300 183 G CA 1.348 46.522 45.100 0.123 0.000 0.959 183 G HN 1.109 nan 8.290 nan 0.000 0.548 184 V N -3.299 116.442 119.914 -0.288 0.000 2.527 184 V HA -0.160 3.960 4.120 -0.000 0.000 0.255 184 V C 2.131 178.101 176.094 -0.207 0.000 1.081 184 V CA 2.791 64.865 62.300 -0.376 0.000 1.092 184 V CB -0.768 30.617 31.823 -0.729 0.000 0.673 184 V HN 0.683 nan 8.190 nan 0.000 0.470 185 W N 0.330 121.707 121.300 0.130 0.000 3.377 185 W HA 0.522 5.181 4.660 -0.000 0.000 0.277 185 W C 2.312 178.789 176.519 -0.069 0.000 1.311 185 W CA 0.047 57.427 57.345 0.058 0.000 1.703 185 W CB -0.736 28.751 29.460 0.045 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.948 123.752 122.820 -0.027 0.000 2.019 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.390 179.874 177.584 -0.166 0.000 1.164 186 A CA 1.963 53.852 52.037 -0.247 0.000 0.644 186 A CB -1.063 17.331 19.000 -1.010 0.000 0.805 186 A HN 0.281 nan 8.150 nan 0.000 0.449 187 G N -0.104 108.637 108.800 -0.097 0.000 2.476 187 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 187 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 187 G C 1.508 176.390 174.900 -0.030 0.000 1.164 187 G CA 1.410 46.488 45.100 -0.036 0.000 0.768 187 G HN 0.361 nan 8.290 nan 0.000 0.560 188 V N 1.071 120.965 119.914 -0.033 0.000 2.380 188 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 188 V C 2.852 178.881 176.094 -0.108 0.000 1.063 188 V CA 1.473 63.734 62.300 -0.064 0.000 1.055 188 V CB -0.416 31.369 31.823 -0.063 0.000 0.657 188 V HN 0.351 nan 8.190 nan 0.000 0.455 189 L N -0.937 120.194 121.223 -0.153 0.000 2.217 189 L HA 0.007 4.346 4.340 -0.000 0.000 0.211 189 L C 1.124 177.895 176.870 -0.164 0.000 1.107 189 L CA 1.051 55.674 54.840 -0.361 0.000 0.783 189 L CB -0.094 41.571 42.059 -0.657 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.234 119.590 119.800 0.040 0.000 2.430 190 Q HA 0.294 4.634 4.340 -0.000 0.000 0.253 190 Q C -2.761 173.290 176.000 0.085 0.000 0.945 190 Q CA -1.409 54.484 55.803 0.151 0.000 0.964 190 Q CB 2.336 31.289 28.738 0.358 0.000 1.460 190 Q HN -0.205 nan 8.270 nan 0.000 0.428 191 P HA 0.161 nan 4.420 nan 0.000 0.269 191 P C -1.176 176.162 177.300 0.063 0.000 1.209 191 P CA 0.335 63.463 63.100 0.046 0.000 0.776 191 P CB 0.490 32.213 31.700 0.039 0.000 0.876 192 D N 2.704 123.142 120.400 0.063 0.000 2.351 192 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 192 D C -2.325 174.024 176.300 0.081 0.000 1.331 192 D CA -1.602 52.450 54.000 0.087 0.000 0.959 192 D CB 0.685 41.576 40.800 0.151 0.000 1.432 192 D HN -0.012 nan 8.370 nan 0.000 0.544 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 1.607 178.946 177.300 0.065 0.000 1.158 193 P CA 0.379 63.516 63.100 0.061 0.000 0.769 193 P CB 0.427 32.156 31.700 0.047 0.000 0.807 194 L N -1.829 119.438 121.223 0.072 0.000 2.156 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 194 L C 1.091 178.009 176.870 0.079 0.000 1.095 194 L CA 0.221 55.103 54.840 0.069 0.000 0.770 194 L CB -0.463 41.633 42.059 0.062 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.728 122.015 121.223 0.106 0.000 2.380 195 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 195 L C -0.409 176.497 176.870 0.061 0.000 1.138 195 L CA 0.667 55.568 54.840 0.103 0.000 0.832 195 L CB 0.731 42.875 42.059 0.142 0.000 1.124 195 L HN 0.147 nan 8.230 nan 0.000 0.454 196 Q N 5.460 125.259 119.800 -0.002 0.000 2.426 196 Q HA 0.372 4.712 4.340 -0.000 0.000 0.278 196 Q C -2.673 173.167 176.000 -0.268 0.000 1.007 196 Q CA -1.753 54.006 55.803 -0.073 0.000 0.850 196 Q CB 2.444 31.166 28.738 -0.027 0.000 1.427 196 Q HN 0.441 nan 8.270 nan 0.000 0.391 197 P HA 0.029 nan 4.420 nan 0.000 0.271 197 P C -0.422 176.646 177.300 -0.387 0.000 1.226 197 P CA 0.175 62.787 63.100 -0.813 0.000 0.765 197 P CB 0.528 31.161 31.700 -1.778 0.000 0.835 198 G N 4.010 112.627 108.800 -0.304 0.000 3.102 198 G HA2 0.250 4.210 3.960 -0.000 0.000 0.345 198 G HA3 0.250 4.210 3.960 -0.000 0.000 0.345 198 G C 0.018 174.673 174.900 -0.408 0.000 1.200 198 G CA -0.595 44.300 45.100 -0.341 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.654 122.059 120.500 -0.158 0.000 2.543 199 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 199 R C 0.107 176.315 176.300 -0.155 0.000 1.074 199 R CA 0.122 56.174 56.100 -0.079 0.000 1.076 199 R CB 0.722 31.075 30.300 0.088 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.702 111.396 108.800 -0.176 0.000 2.701 200 G HA2 0.237 4.197 3.960 -0.000 0.000 0.300 200 G HA3 0.237 4.197 3.960 -0.000 0.000 0.300 200 G C -1.801 173.063 174.900 -0.060 0.000 1.410 200 G CA -0.520 44.525 45.100 -0.092 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.628 120.427 119.800 -0.001 0.000 2.301 201 Q HA 0.800 5.140 4.340 -0.000 0.000 0.267 201 Q C -0.472 175.549 176.000 0.034 0.000 1.035 201 Q CA -0.954 54.861 55.803 0.020 0.000 0.856 201 Q CB 2.156 30.913 28.738 0.033 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.304 120.310 120.570 0.073 0.000 3.006 202 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 202 I C -1.243 174.948 176.117 0.123 0.000 1.250 202 I CA -1.254 60.076 61.300 0.051 0.000 0.996 202 I CB 1.994 40.035 38.000 0.068 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.731 123.346 120.570 0.074 0.000 2.377 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 203 I C -0.205 175.997 176.117 0.141 0.000 0.987 203 I CA -0.710 60.665 61.300 0.125 0.000 1.185 203 I CB 1.888 39.955 38.000 0.110 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.598 125.124 120.400 0.209 0.000 2.211 204 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 204 K C -1.096 175.580 176.600 0.126 0.000 1.024 204 K CA -0.455 55.926 56.287 0.156 0.000 0.887 204 K CB 2.257 34.877 32.500 0.199 0.000 1.084 204 K HN 0.302 nan 8.250 nan 0.000 0.463 205 V N 2.133 122.094 119.914 0.078 0.000 3.040 205 V HA 0.192 4.312 4.120 -0.000 0.000 0.312 205 V C -1.345 174.760 176.094 0.018 0.000 1.115 205 V CA -0.805 61.548 62.300 0.088 0.000 0.998 205 V CB 2.368 34.269 31.823 0.131 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.312 123.731 120.400 0.031 0.000 2.396 206 D HA 0.699 5.339 4.640 -0.000 0.000 0.225 206 D C -0.235 176.017 176.300 -0.081 0.000 1.121 206 D CA 0.257 54.252 54.000 -0.007 0.000 0.853 206 D CB 1.337 42.164 40.800 0.045 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.800 127.439 122.820 -0.301 0.000 3.277 207 A HA 0.370 4.690 4.320 -0.000 0.000 0.281 207 A C -2.081 174.937 177.584 -0.943 0.000 1.179 207 A CA -0.818 50.657 52.037 -0.937 0.000 0.879 207 A CB 0.821 19.166 19.000 -1.092 0.000 1.374 207 A HN 0.293 nan 8.150 nan 0.000 0.590 208 P HA -0.174 nan 4.420 nan 0.000 0.219 208 P C 1.218 178.494 177.300 -0.039 0.000 1.146 208 P CA 1.491 64.520 63.100 -0.117 0.000 0.808 208 P CB -0.222 31.535 31.700 0.094 0.000 0.779 209 W N -0.659 120.657 121.300 0.027 0.000 2.825 209 W HA 0.123 4.783 4.660 -0.000 0.000 0.243 209 W C -0.104 176.432 176.519 0.029 0.000 1.293 209 W CA -0.280 57.080 57.345 0.025 0.000 1.403 209 W CB -1.490 27.983 29.460 0.022 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.247 124.195 121.223 -0.458 0.000 2.283 210 L HA 0.239 4.578 4.340 -0.000 0.000 0.287 210 L C 1.070 177.889 176.870 -0.084 0.000 1.073 210 L CA -0.315 54.389 54.840 -0.227 0.000 0.822 210 L CB 0.699 42.558 42.059 -0.334 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.773 120.400 0.013 0.000 2.353 211 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 211 K C -0.120 176.489 176.600 0.014 0.000 1.031 211 K CA 0.096 56.395 56.287 0.020 0.000 1.079 211 K CB 0.293 32.822 32.500 0.049 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.989 119.701 118.700 0.021 0.000 2.265 212 N HA 0.264 5.004 4.740 -0.000 0.000 0.300 212 N C -0.529 174.968 175.510 -0.023 0.000 1.148 212 N CA -0.685 52.334 53.050 -0.053 0.000 0.772 212 N CB 1.267 39.742 38.487 -0.020 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.128 119.822 119.950 0.000 0.000 2.380 213 F HA 0.711 5.237 4.527 -0.000 0.000 0.325 213 F C -0.134 175.670 175.800 0.007 0.000 1.136 213 F CA -0.759 57.232 58.000 -0.015 0.000 1.171 213 F CB 0.399 39.371 39.000 -0.048 0.000 1.230 213 F HN 0.240 nan 8.300 nan 0.000 0.554 214 I N 3.580 124.319 120.570 0.281 0.000 2.548 214 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 214 I C -1.110 175.022 176.117 0.025 0.000 1.103 214 I CA -0.399 60.943 61.300 0.070 0.000 1.049 214 I CB 1.956 39.871 38.000 -0.141 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 5.003 125.549 120.570 -0.040 0.000 2.411 215 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 215 I C 0.096 175.993 176.117 -0.365 0.000 1.012 215 I CA -0.173 61.008 61.300 -0.199 0.000 1.119 215 I CB 2.093 39.943 38.000 -0.251 0.000 1.261 215 I HN 0.502 nan 8.210 nan 0.000 0.448 216 T N 4.190 118.501 114.554 -0.405 0.000 2.913 216 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 216 T C -0.818 173.599 174.700 -0.472 0.000 1.008 216 T CA -0.089 61.748 62.100 -0.439 0.000 1.067 216 T CB 0.397 69.091 68.868 -0.289 0.000 0.996 216 T HN 0.391 nan 8.240 nan 0.000 0.513 217 H N 0.995 119.918 119.070 -0.244 0.000 2.840 217 H HA 0.359 4.915 4.556 -0.000 0.000 0.340 217 H C -0.982 174.398 175.328 0.086 0.000 1.004 217 H CA -0.707 55.274 56.048 -0.111 0.000 1.288 217 H CB 1.062 30.679 29.762 -0.242 0.000 1.607 217 H HN 0.359 nan 8.280 nan 0.000 0.522 218 D N 3.336 123.835 120.400 0.164 0.000 2.329 218 D HA 0.137 4.777 4.640 -0.000 0.000 0.232 218 D C 0.787 177.173 176.300 0.144 0.000 1.088 218 D CA -0.271 53.815 54.000 0.142 0.000 0.835 218 D CB 1.216 42.071 40.800 0.092 0.000 1.078 218 D HN 0.532 nan 8.370 nan 0.000 0.495 219 L N 2.637 123.949 121.223 0.147 0.000 2.240 219 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 219 L C 1.922 178.835 176.870 0.072 0.000 1.106 219 L CA 0.668 55.583 54.840 0.125 0.000 0.793 219 L CB 0.120 42.243 42.059 0.106 0.000 0.927 219 L HN 0.498 nan 8.230 nan 0.000 0.446 220 E N -0.196 120.038 120.200 0.057 0.000 2.122 220 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 220 E C 1.924 178.541 176.600 0.028 0.000 0.977 220 E CA 0.255 56.676 56.400 0.035 0.000 0.820 220 E CB 0.380 30.098 29.700 0.029 0.000 0.770 220 E HN 0.169 nan 8.360 nan 0.000 0.462 221 R N 0.414 120.936 120.500 0.037 0.000 2.313 221 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 221 R C 0.627 176.935 176.300 0.014 0.000 0.958 221 R CA 0.703 56.821 56.100 0.029 0.000 1.047 221 R CB 0.116 30.441 30.300 0.042 0.000 0.955 221 R HN 0.256 nan 8.270 nan 0.000 0.481 222 G N 1.358 110.162 108.800 0.007 0.000 2.828 222 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.463 222 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.463 222 G C -0.139 174.754 174.900 -0.012 0.000 1.394 222 G CA -0.509 44.569 45.100 -0.038 0.000 0.862 222 G HN 0.230 nan 8.290 nan 0.000 0.540 223 I N -0.993 119.535 120.570 -0.070 0.000 2.529 223 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 223 I C 0.702 177.055 176.117 0.393 0.000 1.082 223 I CA -0.334 61.039 61.300 0.121 0.000 1.406 223 I CB 0.136 38.178 38.000 0.068 0.000 1.405 223 I HN 0.753 nan 8.210 nan 0.000 0.548 224 Y N 3.560 123.826 120.300 -0.056 0.000 3.389 224 Y HA -0.267 4.283 4.550 -0.000 0.000 0.213 224 Y C 0.912 176.924 175.900 0.188 0.000 1.272 224 Y CA 0.322 58.476 58.100 0.091 0.000 1.444 224 Y CB -2.391 36.206 38.460 0.229 0.000 1.445 224 Y HN 0.783 nan 8.280 nan 0.000 0.583 225 N N -1.357 117.481 118.700 0.230 0.000 2.419 225 N HA 0.099 4.838 4.740 -0.000 0.000 0.216 225 N C 0.444 176.021 175.510 0.112 0.000 1.118 225 N CA 0.595 53.747 53.050 0.169 0.000 0.850 225 N CB 0.550 39.104 38.487 0.111 0.000 1.292 225 N HN 0.227 nan 8.380 nan 0.000 0.467 226 S N 2.004 117.754 115.700 0.082 0.000 2.584 226 S HA 0.276 4.746 4.470 -0.000 0.000 0.270 226 S C -2.413 172.217 174.600 0.050 0.000 1.346 226 S CA -0.602 57.630 58.200 0.052 0.000 1.018 226 S CB 1.148 64.359 63.200 0.019 0.000 0.899 226 S HN 0.116 nan 8.310 nan 0.000 0.542 227 P HA 0.318 nan 4.420 nan 0.000 0.274 227 P C -1.222 176.062 177.300 -0.026 0.000 1.231 227 P CA -0.121 62.940 63.100 -0.065 0.000 0.790 227 P CB 0.227 31.880 31.700 -0.079 0.000 0.951 228 Y N -0.347 119.868 120.300 -0.141 0.000 2.571 228 Y HA 0.770 5.320 4.550 -0.000 0.000 0.341 228 Y C -1.508 174.318 175.900 -0.123 0.000 1.076 228 Y CA -1.377 56.624 58.100 -0.166 0.000 1.029 228 Y CB 1.118 39.456 38.460 -0.202 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.297 124.930 120.570 0.105 0.000 2.499 229 I HA 0.497 4.666 4.170 -0.000 0.000 0.288 229 I C -1.184 175.007 176.117 0.123 0.000 1.048 229 I CA -0.802 60.517 61.300 0.032 0.000 1.062 229 I CB 2.122 40.104 38.000 -0.031 0.000 1.238 229 I HN 0.623 nan 8.210 nan 0.000 0.426 230 I N 7.840 128.471 120.570 0.101 0.000 2.503 230 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 230 I C -2.434 173.713 176.117 0.050 0.000 1.059 230 I CA -1.829 59.537 61.300 0.111 0.000 1.081 230 I CB 2.374 40.430 38.000 0.093 0.000 1.210 230 I HN 0.228 nan 8.210 nan 0.000 0.450 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.059 177.245 177.300 0.007 0.000 1.220 231 P CA 0.287 63.386 63.100 -0.002 0.000 0.768 231 P CB 1.389 33.089 31.700 0.000 0.000 0.848 232 G N 1.779 110.567 108.800 -0.019 0.000 3.075 232 G HA2 0.375 4.335 3.960 -0.000 0.000 0.253 232 G HA3 0.375 4.335 3.960 -0.000 0.000 0.253 232 G C 0.924 175.805 174.900 -0.030 0.000 1.353 232 G CA -0.856 44.229 45.100 -0.024 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.607 120.595 121.223 -0.036 0.000 2.191 233 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 233 L C 2.101 178.953 176.870 -0.029 0.000 1.103 233 L CA 1.156 55.975 54.840 -0.036 0.000 0.769 233 L CB -0.027 42.008 42.059 -0.040 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.301 117.481 119.800 -0.030 0.000 1.982 234 Q HA 0.386 4.726 4.340 -0.000 0.000 0.208 234 Q C -0.195 175.790 176.000 -0.025 0.000 0.751 234 Q CA 0.391 56.181 55.803 -0.023 0.000 0.914 234 Q CB 2.010 30.738 28.738 -0.017 0.000 1.207 234 Q HN 0.317 nan 8.270 nan 0.000 0.433 235 A N -0.007 122.792 122.820 -0.035 0.000 2.581 235 A HA 0.746 5.065 4.320 -0.000 0.000 0.290 235 A C -1.277 176.275 177.584 -0.054 0.000 1.119 235 A CA -0.440 51.573 52.037 -0.040 0.000 0.670 235 A CB 1.334 20.323 19.000 -0.019 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.473 120.350 119.914 -0.063 0.000 2.628 236 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 236 V C -0.097 175.974 176.094 -0.039 0.000 1.045 236 V CA -0.409 61.849 62.300 -0.070 0.000 0.905 236 V CB 1.935 33.681 31.823 -0.129 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.804 120.342 114.554 -0.027 0.000 2.733 237 T HA 0.492 4.842 4.350 -0.000 0.000 0.294 237 T C -0.477 174.181 174.700 -0.070 0.000 0.956 237 T CA -0.270 61.819 62.100 -0.018 0.000 0.987 237 T CB 0.559 69.440 68.868 0.022 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.794 124.954 121.223 -0.104 0.000 2.276 238 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 238 L C 0.740 177.404 176.870 -0.342 0.000 1.061 238 L CA 0.262 54.977 54.840 -0.209 0.000 0.807 238 L CB 0.934 42.905 42.059 -0.147 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.850 109.227 108.800 -0.705 0.000 2.725 239 G HA2 0.639 4.598 3.960 -0.000 0.000 0.288 239 G HA3 0.639 4.598 3.960 -0.000 0.000 0.288 239 G C -0.416 173.949 174.900 -0.891 0.000 1.399 239 G CA -0.181 44.286 45.100 -1.054 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.818 107.714 108.800 -0.448 0.000 4.154 240 G HA2 0.522 4.482 3.960 -0.000 0.000 0.228 240 G HA3 0.522 4.482 3.960 -0.000 0.000 0.228 240 G C -0.242 174.707 174.900 0.083 0.000 2.157 240 G CA 0.895 45.949 45.100 -0.076 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.156 112.499 114.554 0.168 0.000 3.012 241 T HA 0.695 5.045 4.350 -0.000 0.000 0.330 241 T C -1.954 172.888 174.700 0.237 0.000 1.321 241 T CA -0.915 61.289 62.100 0.174 0.000 1.067 241 T CB 2.364 71.296 68.868 0.106 0.000 1.235 241 T HN 1.157 nan 8.240 nan 0.000 0.479 242 F N 2.688 122.669 119.950 0.051 0.000 3.228 242 F HA 0.454 4.981 4.527 -0.000 0.000 0.390 242 F C -1.038 174.751 175.800 -0.019 0.000 1.235 242 F CA -0.877 57.118 58.000 -0.008 0.000 1.236 242 F CB 1.495 40.469 39.000 -0.043 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.459 124.428 119.800 0.283 0.000 2.430 243 Q HA 0.514 4.854 4.340 -0.000 0.000 0.245 243 Q C -0.487 175.605 176.000 0.153 0.000 1.021 243 Q CA -0.749 55.171 55.803 0.195 0.000 0.867 243 Q CB 2.230 31.036 28.738 0.113 0.000 1.210 243 Q HN 0.348 nan 8.270 nan 0.000 0.487 244 V N 2.033 122.057 119.914 0.183 0.000 2.572 244 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 244 V C 1.428 177.527 176.094 0.009 0.000 1.039 244 V CA 1.153 63.513 62.300 0.100 0.000 1.055 244 V CB 0.551 32.441 31.823 0.112 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.904 112.648 108.800 -0.093 0.000 2.241 245 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G C 0.415 175.253 174.900 -0.102 0.000 0.998 245 G CA 0.198 45.252 45.100 -0.078 0.000 0.621 245 G HN 0.778 nan 8.290 nan 0.000 0.519 246 N N 0.197 118.840 118.700 -0.094 0.000 2.442 246 N HA 0.280 5.020 4.740 -0.000 0.000 0.265 246 N C 0.369 175.804 175.510 -0.125 0.000 1.138 246 N CA -0.376 52.671 53.050 -0.006 0.000 0.956 246 N CB 0.207 38.741 38.487 0.078 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.936 123.211 121.300 -0.041 0.000 3.132 247 W HA 0.225 4.885 4.660 -0.000 0.000 0.364 247 W C 0.488 177.070 176.519 0.105 0.000 1.129 247 W CA -0.665 56.529 57.345 -0.250 0.000 1.815 247 W CB -0.013 29.288 29.460 -0.264 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.307 121.247 118.700 0.399 0.000 2.438 248 N HA -0.085 4.655 4.740 -0.000 0.000 0.267 248 N C 0.875 176.680 175.510 0.492 0.000 1.222 248 N CA 0.663 53.934 53.050 0.368 0.000 0.930 248 N CB 0.675 39.298 38.487 0.227 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.780 124.266 120.200 0.477 0.000 2.419 249 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 249 E C -0.116 176.572 176.600 0.147 0.000 1.040 249 E CA -0.215 56.391 56.400 0.344 0.000 0.900 249 E CB 0.083 30.050 29.700 0.445 0.000 1.054 249 E HN 0.375 nan 8.360 nan 0.000 0.462 250 I N 1.938 122.586 120.570 0.129 0.000 2.498 250 I HA 0.212 4.382 4.170 -0.000 0.000 0.301 250 I C 0.251 176.395 176.117 0.046 0.000 0.984 250 I CA -0.995 60.349 61.300 0.073 0.000 1.204 250 I CB 1.112 39.154 38.000 0.070 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.261 122.970 118.700 0.016 0.000 2.518 251 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 251 N C -0.206 175.318 175.510 0.024 0.000 1.196 251 N CA -0.053 53.005 53.050 0.014 0.000 0.947 251 N CB 0.714 39.195 38.487 -0.010 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.452 121.178 118.700 0.043 0.000 2.430 252 N HA 0.185 4.925 4.740 -0.000 0.000 0.292 252 N C 0.954 176.493 175.510 0.049 0.000 1.051 252 N CA -0.502 52.575 53.050 0.045 0.000 0.917 252 N CB 0.979 39.502 38.487 0.060 0.000 1.164 252 N HN 0.428 nan 8.380 nan 0.000 0.484 253 I N 2.050 122.629 120.570 0.016 0.000 2.163 253 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 253 I C 2.100 178.265 176.117 0.081 0.000 1.085 253 I CA 1.338 62.638 61.300 -0.001 0.000 1.347 253 I CB -0.107 37.871 38.000 -0.036 0.000 1.044 253 I HN 0.673 nan 8.210 nan 0.000 0.408 254 Q N 0.343 120.185 119.800 0.071 0.000 2.045 254 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 254 Q C 1.856 177.926 176.000 0.117 0.000 0.991 254 Q CA 2.086 57.942 55.803 0.089 0.000 0.851 254 Q CB -0.182 28.598 28.738 0.069 0.000 0.911 254 Q HN 0.485 nan 8.270 nan 0.000 0.418 255 D N -0.651 119.813 120.400 0.106 0.000 2.116 255 D HA -0.203 4.436 4.640 -0.000 0.000 0.193 255 D C 1.710 178.092 176.300 0.138 0.000 0.998 255 D CA 1.712 55.774 54.000 0.103 0.000 0.836 255 D CB -0.485 40.367 40.800 0.086 0.000 0.951 255 D HN 0.446 nan 8.370 nan 0.000 0.449 256 H N 0.807 119.906 119.070 0.049 0.000 2.319 256 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 256 H C 1.707 177.104 175.328 0.115 0.000 1.097 256 H CA 2.077 58.165 56.048 0.066 0.000 1.285 256 H CB 0.083 29.862 29.762 0.028 0.000 1.368 256 H HN 0.010 nan 8.280 nan 0.000 0.495 257 N N -0.346 118.571 118.700 0.362 0.000 2.244 257 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 257 N C 2.154 177.767 175.510 0.171 0.000 1.016 257 N CA 1.732 54.953 53.050 0.284 0.000 0.866 257 N CB -0.606 38.011 38.487 0.217 0.000 0.980 257 N HN 0.663 nan 8.380 nan 0.000 0.430 258 T N -0.655 113.969 114.554 0.117 0.000 2.942 258 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 258 T C 2.050 176.771 174.700 0.034 0.000 1.062 258 T CA 0.299 62.444 62.100 0.075 0.000 1.139 258 T CB -0.201 68.703 68.868 0.061 0.000 0.883 258 T HN 0.078 nan 8.240 nan 0.000 0.468 259 I N -0.535 120.045 120.570 0.017 0.000 2.163 259 I HA -0.058 4.112 4.170 -0.000 0.000 0.240 259 I C 2.589 178.656 176.117 -0.083 0.000 1.081 259 I CA 1.420 62.685 61.300 -0.058 0.000 1.353 259 I CB -0.561 37.397 38.000 -0.071 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.684 123.862 121.300 -0.204 0.000 2.335 260 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 260 W C 2.201 178.670 176.519 -0.083 0.000 1.213 260 W CA 1.858 59.092 57.345 -0.186 0.000 1.274 260 W CB -0.145 29.156 29.460 -0.265 0.000 1.148 260 W HN 0.234 nan 8.180 nan 0.000 0.498 261 E N -0.602 119.640 120.200 0.070 0.000 2.150 261 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 261 E C 2.429 178.968 176.600 -0.102 0.000 0.985 261 E CA 1.156 57.564 56.400 0.012 0.000 0.814 261 E CB -0.734 29.030 29.700 0.107 0.000 0.752 261 E HN 0.316 nan 8.360 nan 0.000 0.466 262 G N 0.749 109.491 108.800 -0.097 0.000 2.402 262 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.216 262 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.216 262 G C 1.688 176.501 174.900 -0.144 0.000 1.162 262 G CA 0.803 45.852 45.100 -0.085 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.403 118.743 119.300 -0.257 0.000 2.453 263 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 263 C C 2.980 177.772 174.990 -0.330 0.000 1.262 263 C CA 0.551 59.390 59.018 -0.299 0.000 1.718 263 C CB -1.193 26.314 27.740 -0.389 0.000 2.031 263 C HN 0.582 nan 8.230 nan 0.000 0.480 264 C N 0.776 119.770 119.300 -0.511 0.000 2.409 264 C HA -0.115 4.345 4.460 -0.000 0.000 0.284 264 C C 2.966 177.858 174.990 -0.163 0.000 1.354 264 C CA 1.224 59.996 59.018 -0.410 0.000 1.787 264 C CB -1.581 25.862 27.740 -0.494 0.000 1.900 264 C HN 0.608 nan 8.230 nan 0.000 0.520 265 R N -0.530 119.900 120.500 -0.118 0.000 2.080 265 R HA -0.009 4.331 4.340 -0.000 0.000 0.222 265 R C 2.073 178.376 176.300 0.004 0.000 1.107 265 R CA 1.017 57.100 56.100 -0.029 0.000 0.980 265 R CB -0.425 29.875 30.300 -0.001 0.000 0.879 265 R HN 0.480 nan 8.270 nan 0.000 0.439 266 L N 0.881 122.099 121.223 -0.008 0.000 2.201 266 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 266 L C -0.112 176.783 176.870 0.042 0.000 1.105 266 L CA 1.727 56.589 54.840 0.037 0.000 0.775 266 L CB 0.207 42.246 42.059 -0.034 0.000 0.913 266 L HN 0.020 nan 8.230 nan 0.000 0.440 267 E N -1.255 118.939 120.200 -0.011 0.000 2.908 267 E HA 0.216 4.566 4.350 -0.000 0.000 0.291 267 E C -2.099 174.507 176.600 0.009 0.000 1.154 267 E CA -1.553 54.857 56.400 0.017 0.000 0.784 267 E CB 1.239 30.937 29.700 -0.004 0.000 1.500 267 E HN 0.031 nan 8.360 nan 0.000 0.382 268 P HA -0.156 nan 4.420 nan 0.000 0.222 268 P C 1.397 178.743 177.300 0.077 0.000 1.142 268 P CA 1.450 64.570 63.100 0.034 0.000 0.788 268 P CB 0.143 31.862 31.700 0.031 0.000 0.767 269 T N -3.718 110.918 114.554 0.136 0.000 2.995 269 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 269 T C 1.702 176.609 174.700 0.345 0.000 1.091 269 T CA 0.543 62.771 62.100 0.213 0.000 1.128 269 T CB -1.209 67.846 68.868 0.311 0.000 0.891 269 T HN 0.054 nan 8.240 nan 0.000 0.492 270 L N 1.425 122.788 121.223 0.234 0.000 2.447 270 L HA -0.087 4.253 4.340 -0.000 0.000 0.225 270 L C 2.826 179.863 176.870 0.278 0.000 1.148 270 L CA 1.465 56.406 54.840 0.168 0.000 0.808 270 L CB -0.623 41.314 42.059 -0.204 0.000 0.928 270 L HN 0.521 nan 8.230 nan 0.000 0.448 271 K N -0.346 120.199 120.400 0.242 0.000 2.286 271 K HA -0.210 4.110 4.320 -0.000 0.000 0.203 271 K C 0.511 177.283 176.600 0.287 0.000 1.045 271 K CA 1.817 58.271 56.287 0.279 0.000 0.935 271 K CB -0.082 32.517 32.500 0.166 0.000 0.737 271 K HN 0.373 nan 8.250 nan 0.000 0.460 272 D N 0.528 121.105 120.400 0.296 0.000 2.469 272 D HA 0.156 4.796 4.640 -0.000 0.000 0.215 272 D C -0.297 176.229 176.300 0.377 0.000 1.154 272 D CA -0.036 54.121 54.000 0.262 0.000 0.832 272 D CB 0.901 41.782 40.800 0.134 0.000 1.008 272 D HN 0.332 nan 8.370 nan 0.000 0.506 273 A N 1.250 124.344 122.820 0.456 0.000 2.440 273 A HA 0.183 4.503 4.320 -0.000 0.000 0.251 273 A C 0.465 178.220 177.584 0.285 0.000 1.089 273 A CA 0.004 52.266 52.037 0.375 0.000 0.779 273 A CB 0.505 19.670 19.000 0.275 0.000 1.022 273 A HN -0.072 nan 8.150 nan 0.000 0.492 274 K N 2.138 122.654 120.400 0.193 0.000 2.276 274 K HA 0.356 4.675 4.320 -0.000 0.000 0.283 274 K C -0.683 175.983 176.600 0.109 0.000 1.044 274 K CA 0.040 56.399 56.287 0.120 0.000 0.944 274 K CB 1.117 33.674 32.500 0.095 0.000 1.012 274 K HN 0.619 nan 8.250 nan 0.000 0.472 275 I N 3.669 124.277 120.570 0.063 0.000 2.416 275 I HA -0.066 4.103 4.170 -0.000 0.000 0.288 275 I C 1.345 177.497 176.117 0.058 0.000 1.051 275 I CA -0.014 61.329 61.300 0.070 0.000 1.375 275 I CB 1.209 39.212 38.000 0.005 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.888 123.850 119.914 0.080 0.000 3.644 276 V HA 0.574 4.694 4.120 -0.000 0.000 0.267 276 V C 0.529 176.670 176.094 0.078 0.000 1.277 276 V CA 0.724 63.067 62.300 0.072 0.000 1.096 276 V CB 0.169 32.038 31.823 0.077 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.425 108.431 108.800 0.092 0.000 2.387 277 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 277 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 277 G C -1.891 172.957 174.900 -0.086 0.000 1.509 277 G CA -0.649 44.440 45.100 -0.018 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.569 119.329 120.200 -0.504 0.000 2.317 278 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 278 E C -1.671 174.478 176.600 -0.751 0.000 0.885 278 E CA -0.680 55.536 56.400 -0.306 0.000 0.760 278 E CB 2.903 32.553 29.700 -0.083 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.544 119.757 120.300 0.003 0.000 2.597 279 Y HA 0.412 4.961 4.550 -0.000 0.000 0.340 279 Y C 0.012 175.886 175.900 -0.044 0.000 1.097 279 Y CA -0.858 57.229 58.100 -0.021 0.000 1.037 279 Y CB 2.368 40.811 38.460 -0.029 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.975 113.617 114.554 0.063 0.000 2.900 280 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 280 T C -0.538 174.032 174.700 -0.216 0.000 1.044 280 T CA -0.479 61.577 62.100 -0.073 0.000 0.995 280 T CB 1.936 70.744 68.868 -0.101 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.064 109.644 108.800 -0.366 0.000 2.692 281 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 281 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 281 G C -1.872 172.623 174.900 -0.675 0.000 1.423 281 G CA -0.870 43.927 45.100 -0.505 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.189 121.031 119.950 -0.180 0.000 2.361 282 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 282 F C 1.135 176.692 175.800 -0.405 0.000 1.120 282 F CA -0.888 56.885 58.000 -0.379 0.000 1.102 282 F CB 1.370 40.030 39.000 -0.567 0.000 1.183 282 F HN 0.078 nan 8.300 nan 0.000 0.476 283 R N 4.676 125.009 120.500 -0.278 0.000 2.401 283 R HA 0.179 4.519 4.340 -0.000 0.000 0.299 283 R C -2.313 173.825 176.300 -0.270 0.000 1.064 283 R CA -1.534 54.381 56.100 -0.308 0.000 1.000 283 R CB 0.122 30.134 30.300 -0.481 0.000 0.973 283 R HN 0.288 nan 8.270 nan 0.000 0.438 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C -0.332 176.897 177.300 -0.120 0.000 1.601 284 P CA 0.015 63.014 63.100 -0.167 0.000 1.161 284 P CB 0.376 32.031 31.700 -0.075 0.000 1.730 285 V N 5.073 124.925 119.914 -0.103 0.000 2.614 285 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 285 V C 0.932 177.040 176.094 0.022 0.000 1.049 285 V CA 0.247 62.541 62.300 -0.009 0.000 1.038 285 V CB 0.255 32.114 31.823 0.059 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.798 124.322 120.500 0.041 0.000 2.604 286 R HA 0.311 4.651 4.340 -0.000 0.000 0.261 286 R C -2.358 173.983 176.300 0.068 0.000 1.080 286 R CA -1.054 55.074 56.100 0.048 0.000 0.917 286 R CB 2.169 32.482 30.300 0.022 0.000 1.252 286 R HN 0.419 nan 8.270 nan 0.000 0.456 287 P HA -0.132 nan 4.420 nan 0.000 0.216 287 P C -0.691 176.653 177.300 0.074 0.000 1.150 287 P CA 1.264 64.410 63.100 0.076 0.000 0.843 287 P CB 0.312 32.041 31.700 0.049 0.000 0.787 288 Q N -1.850 117.976 119.800 0.044 0.000 2.345 288 Q HA 0.389 4.729 4.340 -0.000 0.000 0.275 288 Q C -1.199 174.800 176.000 -0.002 0.000 1.063 288 Q CA -0.994 54.835 55.803 0.043 0.000 0.819 288 Q CB 2.787 31.534 28.738 0.015 0.000 1.356 288 Q HN -0.308 nan 8.270 nan 0.000 0.418 289 V N 1.911 121.843 119.914 0.030 0.000 2.763 289 V HA 0.014 4.134 4.120 -0.000 0.000 0.306 289 V C 0.274 176.257 176.094 -0.185 0.000 1.059 289 V CA 0.477 62.700 62.300 -0.128 0.000 1.138 289 V CB 0.633 32.445 31.823 -0.019 0.000 0.940 289 V HN 0.595 nan 8.190 nan 0.000 0.489 290 R N 4.574 124.810 120.500 -0.439 0.000 2.204 290 R HA 0.507 4.847 4.340 -0.000 0.000 0.341 290 R C -1.271 174.848 176.300 -0.301 0.000 1.035 290 R CA -0.608 55.219 56.100 -0.454 0.000 0.887 290 R CB 0.520 30.289 30.300 -0.886 0.000 1.114 290 R HN 0.474 nan 8.270 nan 0.000 0.473 291 L N 5.376 126.548 121.223 -0.085 0.000 2.529 291 L HA 0.437 4.776 4.340 -0.000 0.000 0.260 291 L C -1.558 175.346 176.870 0.057 0.000 0.997 291 L CA -0.222 54.611 54.840 -0.012 0.000 0.885 291 L CB 1.095 43.118 42.059 -0.060 0.000 1.185 291 L HN 0.860 nan 8.230 nan 0.000 0.442 292 E N 3.182 123.428 120.200 0.076 0.000 2.396 292 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 292 E C -1.593 175.065 176.600 0.096 0.000 1.065 292 E CA -1.073 55.378 56.400 0.085 0.000 0.831 292 E CB 1.637 31.384 29.700 0.077 0.000 1.272 292 E HN 0.545 nan 8.360 nan 0.000 0.443 293 R N 0.722 121.252 120.500 0.050 0.000 2.560 293 R HA 0.344 4.684 4.340 -0.000 0.000 0.270 293 R C -0.826 175.487 176.300 0.022 0.000 1.074 293 R CA -0.126 55.977 56.100 0.005 0.000 1.140 293 R CB 1.072 31.365 30.300 -0.011 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.182 122.363 120.200 -0.033 0.000 2.343 294 E HA 0.074 4.424 4.350 -0.000 0.000 0.288 294 E C -1.615 174.939 176.600 -0.075 0.000 0.907 294 E CA -0.481 55.912 56.400 -0.011 0.000 0.792 294 E CB 1.334 31.096 29.700 0.104 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.872 123.633 119.800 -0.066 0.000 2.288 295 Q HA 0.372 4.712 4.340 -0.000 0.000 0.258 295 Q C -0.421 175.504 176.000 -0.124 0.000 0.957 295 Q CA -0.083 55.666 55.803 -0.090 0.000 0.919 295 Q CB 1.423 30.114 28.738 -0.078 0.000 1.185 295 Q HN 0.454 nan 8.270 nan 0.000 0.408 296 L N 3.555 124.682 121.223 -0.160 0.000 2.313 296 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 296 L C -0.269 176.339 176.870 -0.437 0.000 1.013 296 L CA -0.581 54.075 54.840 -0.306 0.000 0.816 296 L CB 1.507 43.446 42.059 -0.200 0.000 1.236 296 L HN 0.509 nan 8.230 nan 0.000 0.419 297 R N 3.608 123.744 120.500 -0.606 0.000 2.494 297 R HA 0.593 4.932 4.340 -0.000 0.000 0.305 297 R C -1.576 174.303 176.300 -0.702 0.000 0.959 297 R CA -0.493 55.325 56.100 -0.470 0.000 0.864 297 R CB 1.825 31.992 30.300 -0.221 0.000 1.159 297 R HN 0.299 nan 8.270 nan 0.000 0.446 298 F N 1.759 121.721 119.950 0.020 0.000 2.771 298 F HA 0.339 4.866 4.527 -0.000 0.000 0.365 298 F C 1.086 176.895 175.800 0.015 0.000 1.169 298 F CA -0.305 57.709 58.000 0.023 0.000 1.093 298 F CB 1.654 40.674 39.000 0.032 0.000 1.363 298 F HN 0.883 nan 8.300 nan 0.000 0.496 299 G N 1.881 110.756 108.800 0.125 0.000 2.846 299 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G C 1.250 176.178 174.900 0.047 0.000 1.210 299 G CA 0.782 45.928 45.100 0.076 0.000 0.972 299 G HN 0.694 nan 8.290 nan 0.000 0.567 300 S N 0.190 115.922 115.700 0.054 0.000 2.524 300 S HA 0.423 4.893 4.470 -0.000 0.000 0.215 300 S C 1.127 175.752 174.600 0.042 0.000 0.986 300 S CA 1.304 59.525 58.200 0.035 0.000 0.911 300 S CB -0.211 63.005 63.200 0.028 0.000 0.805 300 S HN 1.389 nan 8.310 nan 0.000 0.501 301 S N 2.602 118.351 115.700 0.081 0.000 2.455 301 S HA 0.301 4.770 4.470 -0.000 0.000 0.278 301 S C -0.467 174.176 174.600 0.072 0.000 1.216 301 S CA -0.451 57.810 58.200 0.102 0.000 1.055 301 S CB -0.242 63.073 63.200 0.192 0.000 0.939 301 S HN 0.396 nan 8.310 nan 0.000 0.494 302 N N 3.857 122.578 118.700 0.035 0.000 2.949 302 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 302 N C -0.500 175.014 175.510 0.008 0.000 1.113 302 N CA -0.173 52.877 53.050 -0.001 0.000 0.980 302 N CB 1.169 39.644 38.487 -0.020 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.238 113.337 114.554 0.036 0.000 2.795 303 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 303 T C 0.129 174.820 174.700 -0.015 0.000 0.980 303 T CA -0.809 61.314 62.100 0.038 0.000 1.012 303 T CB 1.725 70.662 68.868 0.114 0.000 0.936 303 T HN 0.036 nan 8.240 nan 0.000 0.457 304 E N 2.150 122.324 120.200 -0.042 0.000 2.319 304 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 304 E C -0.658 175.878 176.600 -0.108 0.000 1.050 304 E CA -0.659 55.693 56.400 -0.080 0.000 0.878 304 E CB 2.052 31.701 29.700 -0.086 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.649 123.457 119.914 -0.178 0.000 2.623 305 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 305 V C -0.281 175.610 176.094 -0.337 0.000 1.054 305 V CA -0.627 61.484 62.300 -0.315 0.000 0.882 305 V CB 1.670 33.174 31.823 -0.531 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.138 124.540 120.570 -0.281 0.000 2.406 306 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 306 I C -0.472 175.519 176.117 -0.209 0.000 0.999 306 I CA -0.584 60.606 61.300 -0.183 0.000 1.124 306 I CB 1.533 39.507 38.000 -0.044 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.446 123.531 119.070 0.024 0.000 2.472 307 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 307 H C -0.178 175.172 175.328 0.037 0.000 1.136 307 H CA -0.472 55.629 56.048 0.088 0.000 1.264 307 H CB 1.049 30.868 29.762 0.095 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.238 121.085 118.700 0.246 0.000 2.793 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 308 N C -2.037 173.667 175.510 0.324 0.000 1.308 308 N CA -0.579 52.567 53.050 0.159 0.000 0.781 308 N CB 0.263 38.832 38.487 0.136 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.689 119.630 120.300 0.032 0.000 2.713 309 Y HA 0.664 5.213 4.550 -0.000 0.000 0.335 309 Y C 0.606 176.333 175.900 -0.288 0.000 1.222 309 Y CA -0.649 57.444 58.100 -0.011 0.000 1.061 309 Y CB 0.787 39.305 38.460 0.096 0.000 1.314 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 0.790 109.619 108.800 0.049 0.000 2.130 310 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.216 310 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.216 310 G C -0.168 174.541 174.900 -0.318 0.000 0.999 310 G CA 0.259 45.304 45.100 -0.092 0.000 0.686 310 G HN 1.097 nan 8.290 nan 0.000 0.515 311 H N 0.344 119.313 119.070 -0.168 0.000 2.562 311 H HA 0.394 4.950 4.556 -0.000 0.000 0.272 311 H C 2.230 176.971 175.328 -0.978 0.000 1.019 311 H CA 1.402 57.176 56.048 -0.457 0.000 1.160 311 H CB -0.014 29.627 29.762 -0.202 0.000 1.334 311 H HN 1.276 nan 8.280 nan 0.000 0.611 312 G N 0.483 108.979 108.800 -0.507 0.000 2.594 312 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.297 312 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.297 312 G C 1.365 176.066 174.900 -0.333 0.000 1.273 312 G CA 0.135 44.984 45.100 -0.418 0.000 0.974 312 G HN 0.569 nan 8.290 nan 0.000 0.552 313 G N -0.562 108.160 108.800 -0.130 0.000 3.262 313 G HA2 0.440 4.400 3.960 -0.000 0.000 0.228 313 G HA3 0.440 4.400 3.960 -0.000 0.000 0.228 313 G C 0.603 175.632 174.900 0.215 0.000 1.197 313 G CA 1.261 46.373 45.100 0.021 0.000 0.819 313 G HN 1.360 nan 8.290 nan 0.000 0.531 314 Y N -3.062 117.284 120.300 0.077 0.000 2.715 314 Y HA 0.486 5.036 4.550 -0.000 0.000 0.255 314 Y C 1.533 177.440 175.900 0.012 0.000 1.139 314 Y CA -1.237 56.859 58.100 -0.006 0.000 1.151 314 Y CB -0.118 38.259 38.460 -0.138 0.000 1.201 314 Y HN -0.083 nan 8.280 nan 0.000 0.556 315 G N 1.601 110.425 108.800 0.040 0.000 2.433 315 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 315 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 315 G C 1.397 176.361 174.900 0.107 0.000 1.186 315 G CA 1.303 46.419 45.100 0.028 0.000 0.779 315 G HN 0.450 nan 8.290 nan 0.000 0.543 316 L N 0.373 121.658 121.223 0.103 0.000 2.017 316 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 316 L C 3.197 180.255 176.870 0.314 0.000 1.073 316 L CA 1.641 56.576 54.840 0.158 0.000 0.745 316 L CB -0.836 41.267 42.059 0.074 0.000 0.894 316 L HN 0.170 nan 8.230 nan 0.000 0.432 317 T N -0.513 114.114 114.554 0.122 0.000 2.822 317 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 317 T C 1.624 176.365 174.700 0.068 0.000 1.064 317 T CA 1.488 63.522 62.100 -0.110 0.000 1.131 317 T CB -0.026 68.539 68.868 -0.505 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.288 120.991 120.570 0.222 0.000 4.338 318 I HA 0.079 4.248 4.170 -0.000 0.000 0.329 318 I C 2.185 178.423 176.117 0.202 0.000 1.378 318 I CA -0.152 61.310 61.300 0.270 0.000 1.170 318 I CB 0.133 38.343 38.000 0.349 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.761 119.913 119.070 0.136 0.000 2.325 319 H HA -0.347 4.208 4.556 -0.000 0.000 0.293 319 H C 1.849 177.233 175.328 0.093 0.000 1.106 319 H CA 2.243 58.330 56.048 0.065 0.000 1.247 319 H CB -1.207 28.655 29.762 0.167 0.000 1.359 319 H HN 0.608 nan 8.280 nan 0.000 0.488 320 W N 2.915 123.772 121.300 -0.738 0.000 2.363 320 W HA -0.107 4.553 4.660 -0.000 0.000 0.296 320 W C 2.604 178.958 176.519 -0.274 0.000 1.212 320 W CA 1.661 58.678 57.345 -0.547 0.000 1.260 320 W CB -0.408 28.649 29.460 -0.673 0.000 1.131 320 W HN 0.410 nan 8.180 nan 0.000 0.530 321 G N 0.517 109.268 108.800 -0.080 0.000 2.480 321 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G C 1.507 176.020 174.900 -0.644 0.000 1.200 321 G CA 1.726 46.750 45.100 -0.126 0.000 0.782 321 G HN 0.319 nan 8.290 nan 0.000 0.554 322 C N 1.154 119.961 119.300 -0.822 0.000 2.401 322 C HA 0.035 4.495 4.460 -0.000 0.000 0.276 322 C C 3.555 178.220 174.990 -0.542 0.000 1.233 322 C CA 0.959 59.440 59.018 -0.895 0.000 1.753 322 C CB -1.218 26.233 27.740 -0.481 0.000 2.029 322 C HN 0.586 nan 8.230 nan 0.000 0.478 323 A N 0.433 122.963 122.820 -0.483 0.000 1.883 323 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 323 A C 2.148 179.428 177.584 -0.508 0.000 1.186 323 A CA 1.647 53.391 52.037 -0.487 0.000 0.624 323 A CB -0.667 17.941 19.000 -0.653 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.001 119.854 121.223 -0.612 0.000 2.012 324 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 324 L C 2.706 179.457 176.870 -0.197 0.000 1.073 324 L CA 1.862 56.462 54.840 -0.399 0.000 0.748 324 L CB -0.558 41.324 42.059 -0.294 0.000 0.891 324 L HN 0.485 nan 8.230 nan 0.000 0.431 325 E N 0.334 120.403 120.200 -0.217 0.000 2.038 325 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 325 E C 2.103 178.669 176.600 -0.057 0.000 1.000 325 E CA 1.635 57.982 56.400 -0.088 0.000 0.803 325 E CB -0.326 29.268 29.700 -0.177 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.902 120.744 119.914 -0.120 0.000 2.392 326 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 326 V C 2.337 178.450 176.094 0.032 0.000 1.059 326 V CA 1.846 64.119 62.300 -0.046 0.000 1.051 326 V CB -1.038 30.736 31.823 -0.081 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.005 122.814 122.820 -0.001 0.000 1.865 327 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 327 A C 2.334 180.064 177.584 0.243 0.000 1.191 327 A CA 2.404 54.519 52.037 0.131 0.000 0.623 327 A CB -0.582 18.442 19.000 0.039 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.132 120.353 120.400 0.141 0.000 2.020 328 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 328 K C 1.958 178.629 176.600 0.119 0.000 1.050 328 K CA 1.952 58.324 56.287 0.142 0.000 0.929 328 K CB -0.469 32.092 32.500 0.101 0.000 0.714 328 K HN 0.490 nan 8.250 nan 0.000 0.443 329 L N -0.029 121.248 121.223 0.091 0.000 2.012 329 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 329 L C 2.598 179.492 176.870 0.040 0.000 1.073 329 L CA 1.470 56.342 54.840 0.054 0.000 0.748 329 L CB -0.752 41.334 42.059 0.045 0.000 0.891 329 L HN 0.227 nan 8.230 nan 0.000 0.431 330 F N 1.372 121.288 119.950 -0.058 0.000 2.236 330 F HA -0.157 4.370 4.527 -0.000 0.000 0.302 330 F C 2.087 177.745 175.800 -0.236 0.000 1.073 330 F CA 1.314 59.237 58.000 -0.127 0.000 1.336 330 F CB -0.392 38.541 39.000 -0.112 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.284 109.040 108.800 -0.074 0.000 2.414 331 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G C 1.721 176.484 174.900 -0.228 0.000 1.188 331 G CA 0.689 45.669 45.100 -0.200 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.009 120.340 120.400 -0.114 0.000 2.074 332 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 332 K C 2.548 179.038 176.600 -0.183 0.000 1.048 332 K CA 1.163 57.386 56.287 -0.108 0.000 0.926 332 K CB -0.462 32.004 32.500 -0.056 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.018 121.776 119.914 -0.259 0.000 2.287 333 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 333 V C 2.265 178.131 176.094 -0.381 0.000 1.053 333 V CA 1.644 63.759 62.300 -0.308 0.000 1.027 333 V CB -0.356 31.242 31.823 -0.375 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.258 121.139 121.223 -0.570 0.000 2.083 334 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 334 L C 2.722 179.436 176.870 -0.260 0.000 1.083 334 L CA 2.220 56.774 54.840 -0.476 0.000 0.752 334 L CB -0.795 40.913 42.059 -0.585 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.436 120.515 120.200 -0.202 0.000 2.110 335 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 335 E C 1.643 178.184 176.600 -0.099 0.000 0.988 335 E CA 1.329 57.660 56.400 -0.115 0.000 0.804 335 E CB -0.347 29.313 29.700 -0.066 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.745 120.877 120.200 -0.113 0.000 2.265 336 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 336 E C 2.086 178.632 176.600 -0.090 0.000 0.996 336 E CA 0.761 57.106 56.400 -0.091 0.000 0.832 336 E CB -0.178 29.465 29.700 -0.095 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.900 121.331 120.500 -0.114 0.000 2.317 337 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 337 R C -0.074 176.178 176.300 -0.080 0.000 0.914 337 R CA 0.268 56.308 56.100 -0.100 0.000 1.060 337 R CB 0.116 30.340 30.300 -0.127 0.000 1.015 337 R HN -0.013 nan 8.270 nan 0.000 0.498 338 N N 0.666 119.321 118.700 -0.075 0.000 2.741 338 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 338 N C -0.569 174.908 175.510 -0.055 0.000 1.115 338 N CA 1.458 54.475 53.050 -0.054 0.000 0.724 338 N CB -1.426 37.037 38.487 -0.041 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.176 121.223 -0.079 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 339 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502