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_F 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 R N 1.226 121.752 120.500 0.044 0.000 2.242 2 R HA 0.631 4.971 4.340 -0.000 0.000 0.334 2 R C -1.201 175.114 176.300 0.026 0.000 1.071 2 R CA -0.446 55.670 56.100 0.027 0.000 0.922 2 R CB 0.799 31.107 30.300 0.012 0.000 1.023 2 R HN 0.445 nan 8.270 nan 0.000 0.458 3 V N 4.005 123.924 119.914 0.007 0.000 2.555 3 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 3 V C -0.274 175.762 176.094 -0.097 0.000 1.038 3 V CA -0.829 61.464 62.300 -0.012 0.000 0.887 3 V CB 2.232 34.034 31.823 -0.035 0.000 0.991 3 V HN 0.383 nan 8.190 nan 0.000 0.434 4 V N 4.848 124.691 119.914 -0.117 0.000 2.483 4 V HA 0.455 4.574 4.120 -0.000 0.000 0.297 4 V C -0.475 175.527 176.094 -0.153 0.000 1.027 4 V CA -0.554 61.615 62.300 -0.220 0.000 0.855 4 V CB 2.232 33.882 31.823 -0.289 0.000 0.995 4 V HN 0.619 nan 8.190 nan 0.000 0.424 5 V N 6.494 126.303 119.914 -0.176 0.000 2.370 5 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 5 V C -0.010 176.056 176.094 -0.046 0.000 1.029 5 V CA -0.394 61.848 62.300 -0.096 0.000 0.870 5 V CB 1.612 33.366 31.823 -0.114 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.805 125.394 120.570 0.033 0.000 2.297 6 I HA 0.722 4.892 4.170 -0.000 0.000 0.291 6 I C 0.703 176.866 176.117 0.078 0.000 1.033 6 I CA 0.075 61.427 61.300 0.087 0.000 1.253 6 I CB 1.141 39.228 38.000 0.146 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.358 113.183 108.800 0.042 0.000 2.764 7 G HA2 0.213 4.173 3.960 -0.000 0.000 0.678 7 G HA3 0.213 4.173 3.960 -0.000 0.000 0.678 7 G C -0.578 174.334 174.900 0.020 0.000 1.341 7 G CA -0.282 44.837 45.100 0.031 0.000 0.836 7 G HN 0.823 nan 8.290 nan 0.000 0.632 8 A N 0.920 123.738 122.820 -0.004 0.000 2.676 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 8 A C 1.214 178.890 177.584 0.154 0.000 1.132 8 A CA 1.122 53.236 52.037 0.128 0.000 0.972 8 A CB -0.070 19.069 19.000 0.233 0.000 1.197 8 A HN 2.088 nan 8.150 nan 0.000 0.524 9 G N -1.369 107.499 108.800 0.113 0.000 2.525 9 G HA2 0.368 4.328 3.960 -0.000 0.000 0.287 9 G HA3 0.368 4.328 3.960 -0.000 0.000 0.287 9 G C 1.149 176.094 174.900 0.074 0.000 1.350 9 G CA 0.370 45.539 45.100 0.114 0.000 1.039 9 G HN 0.482 nan 8.290 nan 0.000 0.513 10 V N 0.101 120.042 119.914 0.045 0.000 2.332 10 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 10 V C 2.669 178.769 176.094 0.010 0.000 1.055 10 V CA 1.769 64.067 62.300 -0.004 0.000 1.038 10 V CB -0.611 31.203 31.823 -0.015 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 0.998 121.574 120.570 0.010 0.000 2.099 11 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 11 I C 2.774 178.904 176.117 0.022 0.000 1.066 11 I CA 2.104 63.402 61.300 -0.003 0.000 1.324 11 I CB -2.224 35.770 38.000 -0.010 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.508 110.334 108.800 0.045 0.000 2.459 12 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G C 1.840 176.744 174.900 0.006 0.000 1.183 12 G CA 0.599 45.714 45.100 0.026 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 0.999 122.243 121.223 0.035 0.000 2.013 13 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 13 L C 3.301 180.188 176.870 0.028 0.000 1.073 13 L CA 1.721 56.586 54.840 0.041 0.000 0.753 13 L CB -0.727 41.377 42.059 0.074 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.655 115.073 115.700 0.048 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 1.947 60.228 58.200 0.136 0.000 1.025 14 S CB -0.785 62.560 63.200 0.241 0.000 0.902 14 S HN 0.431 nan 8.310 nan 0.000 0.440 15 T N 2.855 117.377 114.554 -0.054 0.000 2.665 15 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 15 T C 2.194 176.828 174.700 -0.111 0.000 1.035 15 T CA 1.411 63.438 62.100 -0.122 0.000 1.151 15 T CB -0.792 68.017 68.868 -0.099 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.584 124.354 122.820 -0.083 0.000 1.859 16 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 16 A C 2.326 179.881 177.584 -0.049 0.000 1.198 16 A CA 1.520 53.498 52.037 -0.098 0.000 0.629 16 A CB -1.114 17.815 19.000 -0.117 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.600 120.615 121.223 -0.012 0.000 1.990 17 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 17 L C 2.768 179.688 176.870 0.084 0.000 1.072 17 L CA 2.385 57.249 54.840 0.041 0.000 0.755 17 L CB -0.640 41.487 42.059 0.112 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.244 119.552 119.300 0.013 0.000 2.413 18 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 18 C C 2.700 177.674 174.990 -0.026 0.000 1.248 18 C CA 0.955 59.930 59.018 -0.072 0.000 1.742 18 C CB -0.857 26.640 27.740 -0.406 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.532 119.997 120.570 -0.067 0.000 2.202 19 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 19 I C 2.736 178.876 176.117 0.038 0.000 1.091 19 I CA 1.850 63.101 61.300 -0.083 0.000 1.368 19 I CB -0.884 36.889 38.000 -0.378 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.166 120.193 119.070 -0.072 0.000 2.387 20 H HA -0.205 4.351 4.556 -0.000 0.000 0.299 20 H C 2.025 177.387 175.328 0.056 0.000 1.099 20 H CA 1.905 57.940 56.048 -0.022 0.000 1.315 20 H CB 0.118 29.835 29.762 -0.074 0.000 1.380 20 H HN 0.400 nan 8.280 nan 0.000 0.513 21 E N 0.032 120.388 120.200 0.261 0.000 2.077 21 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 21 E C 2.336 178.996 176.600 0.099 0.000 0.989 21 E CA 0.725 57.261 56.400 0.227 0.000 0.800 21 E CB 0.084 29.916 29.700 0.220 0.000 0.746 21 E HN 0.194 nan 8.360 nan 0.000 0.452 22 R N -1.133 119.382 120.500 0.026 0.000 2.299 22 R HA -0.040 4.300 4.340 -0.000 0.000 0.197 22 R C 0.246 176.262 176.300 -0.473 0.000 0.971 22 R CA 0.870 56.851 56.100 -0.199 0.000 1.030 22 R CB 0.254 30.392 30.300 -0.269 0.000 0.932 22 R HN 0.192 nan 8.270 nan 0.000 0.477 23 Y N -2.691 117.621 120.300 0.020 0.000 2.830 23 Y HA 0.163 4.713 4.550 -0.000 0.000 0.255 23 Y C 0.943 176.850 175.900 0.011 0.000 1.130 23 Y CA -0.564 57.561 58.100 0.042 0.000 1.217 23 Y CB 0.232 38.770 38.460 0.130 0.000 1.296 23 Y HN 0.178 nan 8.280 nan 0.000 0.571 24 H N -1.240 117.772 119.070 -0.098 0.000 2.544 24 H HA 0.051 4.607 4.556 -0.000 0.000 0.269 24 H C 1.175 176.472 175.328 -0.051 0.000 0.970 24 H CA 0.942 56.883 56.048 -0.178 0.000 1.219 24 H CB 0.720 30.224 29.762 -0.429 0.000 1.421 24 H HN 0.218 nan 8.280 nan 0.000 0.555 25 S N -0.346 115.329 115.700 -0.043 0.000 2.446 25 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 25 S C 2.092 176.663 174.600 -0.049 0.000 1.016 25 S CA 0.521 58.675 58.200 -0.077 0.000 0.943 25 S CB 0.326 63.504 63.200 -0.037 0.000 0.786 25 S HN 0.145 nan 8.310 nan 0.000 0.508 26 V N 1.026 120.942 119.914 0.002 0.000 2.326 26 V HA 0.197 4.317 4.120 -0.000 0.000 0.238 26 V C 0.701 176.830 176.094 0.058 0.000 1.038 26 V CA 0.595 62.920 62.300 0.042 0.000 1.032 26 V CB -0.338 31.544 31.823 0.097 0.000 0.675 26 V HN 0.344 nan 8.190 nan 0.000 0.467 27 L N 1.018 122.310 121.223 0.115 0.000 2.283 27 L HA 0.254 4.594 4.340 -0.000 0.000 0.287 27 L C 1.115 178.005 176.870 0.033 0.000 1.073 27 L CA 0.588 55.480 54.840 0.087 0.000 0.822 27 L CB 0.780 42.918 42.059 0.132 0.000 1.186 27 L HN 0.257 nan 8.230 nan 0.000 0.436 28 Q N 4.669 124.466 119.800 -0.004 0.000 1.927 28 Q HA -0.071 4.269 4.340 -0.000 0.000 0.210 28 Q C -1.258 174.747 176.000 0.009 0.000 1.001 28 Q CA 1.355 57.132 55.803 -0.044 0.000 0.862 28 Q CB -1.090 27.632 28.738 -0.027 0.000 0.934 28 Q HN 0.595 nan 8.270 nan 0.000 0.420 29 P HA 0.097 nan 4.420 nan 0.000 0.274 29 P C -1.303 176.058 177.300 0.102 0.000 1.291 29 P CA 0.210 63.356 63.100 0.076 0.000 0.815 29 P CB 0.393 32.125 31.700 0.053 0.000 0.897 30 L N 3.793 125.108 121.223 0.154 0.000 2.388 30 L HA 0.487 4.827 4.340 -0.000 0.000 0.267 30 L C -1.056 175.877 176.870 0.105 0.000 0.995 30 L CA -0.317 54.609 54.840 0.143 0.000 0.864 30 L CB 1.189 43.349 42.059 0.168 0.000 1.216 30 L HN 0.087 nan 8.230 nan 0.000 0.430 31 D N 4.219 124.665 120.400 0.076 0.000 2.454 31 D HA 0.335 4.975 4.640 -0.000 0.000 0.225 31 D C -0.964 175.350 176.300 0.023 0.000 1.081 31 D CA 0.010 54.043 54.000 0.056 0.000 0.864 31 D CB 1.374 42.206 40.800 0.053 0.000 1.040 31 D HN 0.292 nan 8.370 nan 0.000 0.517 32 V N 4.103 124.026 119.914 0.015 0.000 2.472 32 V HA 0.461 4.581 4.120 -0.000 0.000 0.290 32 V C 0.412 176.474 176.094 -0.053 0.000 1.037 32 V CA -0.534 61.744 62.300 -0.037 0.000 0.908 32 V CB 1.776 33.576 31.823 -0.039 0.000 0.985 32 V HN 0.321 nan 8.190 nan 0.000 0.454 33 K N 2.679 123.012 120.400 -0.113 0.000 2.482 33 K HA 0.809 5.129 4.320 -0.000 0.000 0.257 33 K C -1.782 174.686 176.600 -0.220 0.000 0.969 33 K CA -0.807 55.434 56.287 -0.076 0.000 0.842 33 K CB 2.858 35.351 32.500 -0.012 0.000 1.359 33 K HN 0.375 nan 8.250 nan 0.000 0.441 34 V N 2.696 122.513 119.914 -0.161 0.000 2.483 34 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 34 V C -1.440 174.807 176.094 0.254 0.000 1.027 34 V CA -0.836 61.362 62.300 -0.169 0.000 0.855 34 V CB 1.061 32.559 31.823 -0.542 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.728 123.091 120.300 0.103 0.000 2.377 35 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 35 Y C 0.349 176.249 175.900 -0.001 0.000 1.011 35 Y CA -1.472 56.711 58.100 0.138 0.000 1.093 35 Y CB 2.029 40.532 38.460 0.072 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.889 124.740 122.820 0.050 0.000 2.577 36 A HA 0.432 4.752 4.320 -0.000 0.000 0.297 36 A C -0.200 177.158 177.584 -0.376 0.000 1.060 36 A CA -0.654 51.194 52.037 -0.315 0.000 0.697 36 A CB 0.929 19.501 19.000 -0.713 0.000 1.281 36 A HN 0.646 nan 8.150 nan 0.000 0.402 37 D N 0.619 120.836 120.400 -0.305 0.000 2.348 37 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 37 D C 0.418 176.557 176.300 -0.269 0.000 0.998 37 D CA 0.606 54.460 54.000 -0.243 0.000 0.873 37 D CB 0.250 40.910 40.800 -0.235 0.000 0.925 37 D HN 0.505 nan 8.370 nan 0.000 0.524 38 R N -0.860 119.418 120.500 -0.370 0.000 2.651 38 R HA 0.559 4.899 4.340 -0.000 0.000 0.278 38 R C -1.399 174.712 176.300 -0.316 0.000 1.010 38 R CA -0.694 55.278 56.100 -0.214 0.000 0.896 38 R CB 1.597 31.835 30.300 -0.104 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.662 119.381 119.950 0.155 0.000 2.629 39 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 39 F C 0.795 176.735 175.800 0.233 0.000 1.081 39 F CA -0.721 57.385 58.000 0.176 0.000 0.954 39 F CB 2.096 41.180 39.000 0.140 0.000 1.337 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 T N 2.932 117.707 114.554 0.368 0.000 2.937 40 T HA 0.113 4.463 4.350 -0.000 0.000 0.316 40 T C -1.603 173.217 174.700 0.200 0.000 1.079 40 T CA -0.953 61.273 62.100 0.209 0.000 1.131 40 T CB 0.596 69.538 68.868 0.123 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 0.366 177.533 177.300 -0.222 0.000 1.335 41 P CA 0.206 63.209 63.100 -0.161 0.000 0.808 41 P CB -0.372 31.110 31.700 -0.362 0.000 1.305 42 F N 0.150 120.165 119.950 0.109 0.000 2.797 42 F HA 0.048 4.575 4.527 -0.000 0.000 0.302 42 F C 1.887 177.754 175.800 0.112 0.000 1.130 42 F CA 0.182 58.243 58.000 0.102 0.000 1.387 42 F CB -0.948 38.101 39.000 0.082 0.000 1.107 42 F HN -0.062 nan 8.300 nan 0.000 0.577 43 T N -3.160 111.542 114.554 0.248 0.000 2.770 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 43 T C 1.493 176.318 174.700 0.208 0.000 0.981 43 T CA -0.102 62.142 62.100 0.240 0.000 0.955 43 T CB 1.091 70.075 68.868 0.193 0.000 1.060 43 T HN 0.009 nan 8.240 nan 0.000 0.531 44 T N 0.821 115.513 114.554 0.231 0.000 2.777 44 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 44 T C 2.181 176.915 174.700 0.058 0.000 1.040 44 T CA 1.751 63.925 62.100 0.122 0.000 1.141 44 T CB -0.965 67.944 68.868 0.068 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.543 117.140 114.554 0.072 0.000 2.653 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 45 T C 1.592 176.304 174.700 0.020 0.000 1.035 45 T CA 1.531 63.657 62.100 0.042 0.000 1.154 45 T CB -0.648 68.257 68.868 0.062 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.409 120.826 120.400 0.028 0.000 2.315 46 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 46 D C 1.768 178.013 176.300 -0.092 0.000 0.977 46 D CA 0.749 54.735 54.000 -0.024 0.000 0.894 46 D CB 0.009 40.794 40.800 -0.024 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.764 120.637 119.914 -0.069 0.000 3.307 47 V HA 0.091 4.211 4.120 -0.000 0.000 0.253 47 V C 1.064 177.103 176.094 -0.091 0.000 1.149 47 V CA 0.153 62.383 62.300 -0.116 0.000 1.112 47 V CB 0.142 31.935 31.823 -0.050 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.471 123.259 122.820 -0.053 0.000 2.524 48 A HA 0.484 4.804 4.320 -0.000 0.000 0.250 48 A C 1.781 179.343 177.584 -0.037 0.000 1.078 48 A CA 0.609 52.627 52.037 -0.031 0.000 0.761 48 A CB 0.276 19.263 19.000 -0.021 0.000 1.012 48 A HN 0.546 nan 8.150 nan 0.000 0.500 49 A N 2.699 125.515 122.820 -0.006 0.000 1.940 49 A HA 0.149 4.469 4.320 -0.000 0.000 0.221 49 A C 2.214 179.779 177.584 -0.031 0.000 1.190 49 A CA 2.396 54.433 52.037 0.001 0.000 0.647 49 A CB -1.040 17.987 19.000 0.044 0.000 0.821 49 A HN 2.765 nan 8.150 nan 0.000 0.457 50 G N -2.905 105.872 108.800 -0.038 0.000 2.157 50 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.239 50 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.239 50 G C 0.059 174.935 174.900 -0.041 0.000 0.982 50 G CA 0.297 45.373 45.100 -0.040 0.000 0.650 50 G HN 1.331 nan 8.290 nan 0.000 0.527 51 L N 0.327 121.504 121.223 -0.077 0.000 2.349 51 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 51 L C 0.303 177.146 176.870 -0.046 0.000 1.115 51 L CA -1.514 53.266 54.840 -0.100 0.000 0.820 51 L CB 0.562 42.462 42.059 -0.265 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.037 128.246 121.300 -0.151 0.000 2.387 52 W HA 0.497 5.157 4.660 -0.000 0.000 0.310 52 W C -0.524 175.828 176.519 -0.279 0.000 1.181 52 W CA -0.104 57.174 57.345 -0.113 0.000 1.333 52 W CB 0.209 29.699 29.460 0.049 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.463 126.866 119.800 -0.661 0.000 2.548 53 Q HA 0.229 4.569 4.340 -0.000 0.000 0.232 53 Q C -2.719 172.704 176.000 -0.962 0.000 0.838 53 Q CA -1.280 53.965 55.803 -0.930 0.000 1.032 53 Q CB 1.621 29.979 28.738 -0.632 0.000 1.548 53 Q HN 0.172 nan 8.270 nan 0.000 0.479 54 P HA 0.137 nan 4.420 nan 0.000 0.277 54 P C -0.992 176.197 177.300 -0.185 0.000 1.276 54 P CA -0.154 62.507 63.100 -0.732 0.000 0.788 54 P CB 0.343 31.625 31.700 -0.698 0.000 1.114 55 Y N -0.923 119.432 120.300 0.092 0.000 2.385 55 Y HA 0.026 4.576 4.550 -0.000 0.000 0.346 55 Y C 2.354 178.535 175.900 0.468 0.000 1.270 55 Y CA 0.225 58.507 58.100 0.303 0.000 1.472 55 Y CB -0.966 37.672 38.460 0.297 0.000 1.354 55 Y HN 0.405 nan 8.280 nan 0.000 0.611 56 T N -3.140 111.782 114.554 0.613 0.000 2.821 56 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 56 T C 0.693 175.620 174.700 0.378 0.000 1.046 56 T CA 0.804 63.218 62.100 0.522 0.000 1.139 56 T CB -0.401 68.704 68.868 0.394 0.000 0.871 56 T HN 0.362 nan 8.240 nan 0.000 0.454 57 S N 1.976 117.875 115.700 0.331 0.000 2.580 57 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 57 S C 0.033 174.768 174.600 0.225 0.000 1.329 57 S CA -0.754 57.579 58.200 0.222 0.000 1.036 57 S CB 0.809 64.088 63.200 0.132 0.000 0.919 57 S HN 0.556 nan 8.310 nan 0.000 0.515 58 E N 2.757 123.013 120.200 0.095 0.000 2.467 58 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 58 E C -2.143 174.387 176.600 -0.117 0.000 1.020 58 E CA -1.033 55.327 56.400 -0.068 0.000 0.945 58 E CB -0.311 29.322 29.700 -0.112 0.000 0.942 58 E HN 0.322 nan 8.360 nan 0.000 0.449 59 P HA -0.045 nan 4.420 nan 0.000 0.267 59 P C 0.023 177.242 177.300 -0.135 0.000 1.205 59 P CA 0.215 63.173 63.100 -0.237 0.000 0.765 59 P CB 1.443 32.898 31.700 -0.408 0.000 0.828 60 S N 1.971 117.638 115.700 -0.055 0.000 2.345 60 S HA -0.089 4.381 4.470 -0.000 0.000 0.220 60 S C 1.046 175.608 174.600 -0.064 0.000 1.031 60 S CA 0.809 58.988 58.200 -0.035 0.000 0.996 60 S CB -0.417 62.791 63.200 0.014 0.000 0.882 60 S HN 0.659 nan 8.310 nan 0.000 0.445 61 N N 0.326 118.983 118.700 -0.072 0.000 2.509 61 N HA 0.297 5.037 4.740 -0.000 0.000 0.287 61 N C -2.478 172.920 175.510 -0.187 0.000 1.121 61 N CA -1.949 51.033 53.050 -0.113 0.000 0.977 61 N CB 1.563 39.980 38.487 -0.118 0.000 1.167 61 N HN -0.094 nan 8.380 nan 0.000 0.476 62 P HA 0.082 nan 4.420 nan 0.000 0.222 62 P C 0.689 177.780 177.300 -0.349 0.000 1.157 62 P CA 0.935 63.888 63.100 -0.245 0.000 0.816 62 P CB 0.327 31.915 31.700 -0.186 0.000 0.813 63 Q N -0.024 119.494 119.800 -0.471 0.000 2.248 63 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 63 Q C 1.696 177.017 176.000 -1.132 0.000 0.984 63 Q CA 1.262 56.561 55.803 -0.841 0.000 0.875 63 Q CB -0.617 27.473 28.738 -1.080 0.000 0.910 63 Q HN 0.473 nan 8.270 nan 0.000 0.433 64 E N 1.160 120.946 120.200 -0.689 0.000 2.012 64 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 64 E C 2.159 178.700 176.600 -0.098 0.000 1.007 64 E CA 1.095 57.311 56.400 -0.306 0.000 0.816 64 E CB -0.271 29.387 29.700 -0.069 0.000 0.762 64 E HN 0.414 nan 8.360 nan 0.000 0.451 65 A N 1.940 124.698 122.820 -0.104 0.000 1.927 65 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 65 A C 1.860 179.534 177.584 0.150 0.000 1.185 65 A CA 1.980 54.090 52.037 0.122 0.000 0.639 65 A CB -0.711 18.308 19.000 0.032 0.000 0.820 65 A HN 0.176 nan 8.150 nan 0.000 0.451 66 N N -0.869 117.821 118.700 -0.016 0.000 2.166 66 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 66 N C 1.440 177.097 175.510 0.245 0.000 1.019 66 N CA 1.413 54.502 53.050 0.066 0.000 0.856 66 N CB -0.483 37.986 38.487 -0.030 0.000 0.993 66 N HN 0.726 nan 8.380 nan 0.000 0.426 67 W N 2.095 123.483 121.300 0.147 0.000 2.338 67 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 67 W C 1.979 178.636 176.519 0.231 0.000 1.212 67 W CA 0.391 57.834 57.345 0.164 0.000 1.264 67 W CB -1.270 28.277 29.460 0.145 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.249 119.225 118.700 0.459 0.000 2.069 68 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 68 N C 1.726 177.623 175.510 0.644 0.000 1.031 68 N CA 1.770 55.090 53.050 0.450 0.000 0.852 68 N CB -0.943 37.702 38.487 0.263 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.879 120.971 119.800 0.487 0.000 2.050 69 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 69 Q C 1.913 178.144 176.000 0.385 0.000 0.980 69 Q CA 1.478 57.523 55.803 0.404 0.000 0.840 69 Q CB 0.027 28.929 28.738 0.272 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.735 119.288 119.800 0.372 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 0.396 0.000 0.987 70 Q CA 1.871 57.891 55.803 0.361 0.000 0.858 70 Q CB -0.187 28.775 28.738 0.374 0.000 0.905 70 Q HN 0.386 nan 8.270 nan 0.000 0.420 71 T N 0.959 115.782 114.554 0.447 0.000 2.708 71 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 71 T C 1.382 176.297 174.700 0.358 0.000 1.037 71 T CA 1.200 63.554 62.100 0.424 0.000 1.146 71 T CB -0.444 68.704 68.868 0.467 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.940 123.004 119.950 0.191 0.000 2.126 72 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 72 F C 2.081 177.776 175.800 -0.176 0.000 1.096 72 F CA 1.248 59.051 58.000 -0.328 0.000 1.255 72 F CB -0.343 38.193 39.000 -0.772 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 0.133 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 1.716 54.791 53.050 0.042 0.000 0.848 73 N CB -1.350 37.218 38.487 0.136 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.029 122.274 120.300 -0.091 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 1.475 59.462 58.100 -0.188 0.000 1.163 74 Y CB -0.444 37.712 38.460 -0.506 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.532 120.570 121.223 -0.202 0.000 1.988 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 75 L C 2.631 179.255 176.870 -0.410 0.000 1.071 75 L CA 1.381 55.980 54.840 -0.403 0.000 0.744 75 L CB -0.963 40.864 42.059 -0.387 0.000 0.893 75 L HN 0.293 nan 8.230 nan 0.000 0.433 76 L N 0.343 121.242 121.223 -0.541 0.000 2.064 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 76 L C 2.957 179.659 176.870 -0.280 0.000 1.077 76 L CA 2.089 56.656 54.840 -0.455 0.000 0.766 76 L CB -0.429 41.378 42.059 -0.420 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 -0.248 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 62.354 63.200 -0.288 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 -0.376 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 -0.284 0.000 0.982 78 H CA -0.155 55.679 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 1.214 121.685 120.570 -0.164 0.000 2.347 79 I HA 0.178 4.348 4.170 -0.000 0.000 0.294 79 I C 1.274 177.318 176.117 -0.123 0.000 1.090 79 I CA 0.655 61.864 61.300 -0.152 0.000 1.314 79 I CB 0.217 38.114 38.000 -0.172 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.752 113.491 108.800 -0.102 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 0.454 175.311 174.900 -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 1.876 117.525 115.700 -0.084 0.000 2.572 81 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 81 S C -0.522 174.048 174.600 -0.051 0.000 1.341 81 S CA -0.041 58.121 58.200 -0.064 0.000 1.043 81 S CB 1.409 64.574 63.200 -0.059 0.000 0.887 81 S HN 0.094 nan 8.310 nan 0.000 0.516 82 P HA 0.070 nan 4.420 nan 0.000 0.239 82 P C 0.329 177.616 177.300 -0.022 0.000 1.184 82 P CA 0.607 63.693 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 -0.465 118.220 118.700 -0.025 0.000 2.368 83 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 83 N C 1.697 177.132 175.510 -0.126 0.000 1.076 83 N CA 0.653 53.685 53.050 -0.030 0.000 0.889 83 N CB -0.230 38.285 38.487 0.046 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.661 124.386 122.820 -0.158 0.000 1.944 84 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 84 A C 2.273 179.718 177.584 -0.232 0.000 1.237 84 A CA 2.498 54.392 52.037 -0.238 0.000 0.668 84 A CB -0.817 18.072 19.000 -0.185 0.000 0.830 84 A HN 0.344 nan 8.150 nan 0.000 0.471 85 A N -1.329 121.402 122.820 -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 -0.111 0.000 1.156 85 A CA 1.175 53.137 52.037 -0.126 0.000 0.701 85 A CB -0.389 18.562 19.000 -0.082 0.000 0.816 85 A HN 0.561 nan 8.150 nan 0.000 0.458 86 N N -0.675 117.967 118.700 -0.096 0.000 2.396 86 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 86 N C 1.441 176.898 175.510 -0.089 0.000 1.028 86 N CA 0.981 54.009 53.050 -0.036 0.000 0.893 86 N CB -0.220 38.286 38.487 0.032 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.355 119.059 119.600 -0.309 0.000 2.618 87 M HA 0.088 4.568 4.480 -0.000 0.000 0.240 87 M C 0.485 176.587 176.300 -0.329 0.000 1.123 87 M CA 0.366 55.294 55.300 -0.620 0.000 1.060 87 M CB 0.242 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 1.464 110.137 108.800 -0.211 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 -0.220 174.551 174.900 -0.215 0.000 0.989 88 G CA -0.044 44.963 45.100 -0.155 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.349 122.409 121.223 -0.273 0.000 2.325 89 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 89 L C 0.468 177.222 176.870 -0.193 0.000 1.023 89 L CA 0.243 54.919 54.840 -0.272 0.000 0.811 89 L CB 1.990 43.824 42.059 -0.376 0.000 1.249 89 L HN 0.519 nan 8.230 nan 0.000 0.431 90 T N 1.030 115.490 114.554 -0.156 0.000 2.977 90 T HA 0.420 4.769 4.350 -0.000 0.000 0.345 90 T C -2.949 171.699 174.700 -0.087 0.000 1.562 90 T CA -1.325 60.707 62.100 -0.113 0.000 1.090 90 T CB 1.727 70.549 68.868 -0.077 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 -1.047 176.254 177.300 0.001 0.000 1.237 91 P CA -0.526 62.550 63.100 -0.041 0.000 0.793 91 P CB 0.749 32.426 31.700 -0.039 0.000 0.977 92 V N 1.000 120.943 119.914 0.048 0.000 2.932 92 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 92 V C -0.360 175.761 176.094 0.045 0.000 1.147 92 V CA -0.523 61.819 62.300 0.071 0.000 0.951 92 V CB 2.247 34.189 31.823 0.199 0.000 1.031 92 V HN 0.405 nan 8.190 nan 0.000 0.426 93 S N 1.086 116.700 115.700 -0.143 0.000 2.621 93 S HA 1.004 5.473 4.470 -0.000 0.000 0.302 93 S C 0.164 174.116 174.600 -1.082 0.000 1.093 93 S CA -0.004 57.935 58.200 -0.435 0.000 1.017 93 S CB 1.996 65.055 63.200 -0.235 0.000 1.077 93 S HN 1.457 nan 8.310 nan 0.000 0.517 94 G N 0.344 108.050 108.800 -1.824 0.000 2.356 94 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 94 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 94 G C -2.429 171.498 174.900 -1.623 0.000 1.423 94 G CA -0.746 43.019 45.100 -2.225 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.423 120.371 120.300 -0.587 0.000 2.361 95 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 95 Y C 0.595 176.469 175.900 -0.044 0.000 1.101 95 Y CA -0.909 57.070 58.100 -0.202 0.000 1.137 95 Y CB 1.746 40.032 38.460 -0.291 0.000 1.207 95 Y HN 0.247 nan 8.280 nan 0.000 0.463 96 N N 3.921 122.664 118.700 0.071 0.000 2.518 96 N HA 0.372 5.112 4.740 -0.000 0.000 0.254 96 N C -1.402 173.820 175.510 -0.481 0.000 0.979 96 N CA -0.322 52.644 53.050 -0.139 0.000 0.930 96 N CB 1.253 39.761 38.487 0.035 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.574 123.408 121.223 -0.648 0.000 2.325 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 97 L C -0.491 176.014 176.870 -0.609 0.000 1.054 97 L CA -0.514 53.942 54.840 -0.639 0.000 0.804 97 L CB 0.587 42.040 42.059 -1.009 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.173 120.195 119.950 0.120 0.000 2.620 98 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 98 F C 0.796 176.794 175.800 0.330 0.000 1.069 98 F CA -0.826 57.307 58.000 0.221 0.000 0.953 98 F CB 1.794 40.839 39.000 0.074 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.206 120.955 120.500 0.415 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 56.449 56.100 0.187 0.000 1.064 99 R CB 0.277 30.611 30.300 0.057 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 0.149 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 0.011 0.000 0.856 100 E CB 0.385 30.063 29.700 -0.036 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 -0.414 0.000 2.531 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 101 A C -0.262 176.807 177.584 -0.858 0.000 1.062 101 A CA 0.062 51.464 52.037 -1.058 0.000 0.760 101 A CB 0.390 19.066 19.000 -0.540 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 -1.124 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 -0.266 0.000 1.147 102 V CA -1.154 60.770 62.300 -0.628 0.000 0.951 102 V CB 2.371 33.608 31.823 -0.977 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 -0.868 176.455 177.300 0.039 0.000 1.215 103 P CA -0.238 62.838 63.100 -0.040 0.000 0.780 103 P CB 0.491 32.149 31.700 -0.070 0.000 0.898 104 D N 2.446 122.799 120.400 -0.078 0.000 2.443 104 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 104 D C -1.780 174.129 176.300 -0.653 0.000 1.136 104 D CA -0.710 53.026 54.000 -0.439 0.000 0.879 104 D CB -0.576 39.912 40.800 -0.520 0.000 1.195 104 D HN 0.314 nan 8.370 nan 0.000 0.443 105 P HA -0.004 nan 4.420 nan 0.000 0.274 105 P C 0.459 177.122 177.300 -1.061 0.000 1.231 105 P CA -0.282 62.055 63.100 -1.273 0.000 0.790 105 P CB 0.315 30.442 31.700 -2.622 0.000 0.951 106 Y N 1.192 121.108 120.300 -0.640 0.000 2.333 106 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 106 Y C 1.777 177.515 175.900 -0.271 0.000 1.144 106 Y CA 0.509 58.401 58.100 -0.347 0.000 1.228 106 Y CB -1.195 37.190 38.460 -0.125 0.000 0.985 106 Y HN 0.403 nan 8.280 nan 0.000 0.542 107 W N 3.516 124.375 121.300 -0.735 0.000 3.180 107 W HA 0.169 4.829 4.660 -0.000 0.000 0.254 107 W C 1.577 177.855 176.519 -0.402 0.000 1.318 107 W CA 0.317 57.361 57.345 -0.503 0.000 1.608 107 W CB -0.575 28.594 29.460 -0.485 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.452 121.401 120.400 -0.750 0.000 2.144 108 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 108 K C 0.882 177.265 176.600 -0.362 0.000 1.047 108 K CA 2.382 58.083 56.287 -0.978 0.000 0.927 108 K CB -0.580 30.945 32.500 -1.625 0.000 0.716 108 K HN -0.060 nan 8.250 nan 0.000 0.454 109 D N -0.159 120.100 120.400 -0.235 0.000 2.339 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 109 D C 1.588 177.830 176.300 -0.097 0.000 1.050 109 D CA 0.471 54.403 54.000 -0.113 0.000 0.856 109 D CB 0.159 40.905 40.800 -0.090 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.461 119.989 119.600 -0.120 0.000 2.288 110 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 110 M C 1.083 176.952 176.300 -0.719 0.000 1.072 110 M CA 0.506 55.627 55.300 -0.299 0.000 1.132 110 M CB 0.421 32.903 32.600 -0.196 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.673 118.953 119.914 -0.479 0.000 3.336 111 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 111 V C -0.015 176.015 176.094 -0.106 0.000 1.073 111 V CA -1.211 60.793 62.300 -0.492 0.000 1.074 111 V CB 0.493 32.288 31.823 -0.047 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.312 123.564 121.223 0.048 0.000 2.290 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 112 L C 1.301 178.248 176.870 0.127 0.000 1.078 112 L CA 0.325 55.227 54.840 0.103 0.000 0.815 112 L CB 0.561 42.696 42.059 0.127 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 0.124 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 0.064 175.063 174.900 0.165 0.000 1.024 113 G CA -0.282 44.901 45.100 0.139 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.449 121.435 119.950 0.060 0.000 2.629 114 F HA 0.443 4.970 4.527 -0.000 0.000 0.377 114 F C 0.999 176.825 175.800 0.044 0.000 1.101 114 F CA 0.996 59.020 58.000 0.041 0.000 1.301 114 F CB 0.478 39.431 39.000 -0.078 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.890 123.967 120.500 -0.704 0.000 2.709 115 R HA 0.404 4.744 4.340 -0.000 0.000 0.270 115 R C -1.997 174.088 176.300 -0.358 0.000 1.038 115 R CA -1.253 54.669 56.100 -0.297 0.000 0.872 115 R CB 0.921 31.170 30.300 -0.085 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.043 122.371 120.400 -0.119 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.157 176.425 176.600 -0.030 0.000 1.022 116 K CA -0.582 55.684 56.287 -0.036 0.000 0.946 116 K CB 0.854 33.348 32.500 -0.011 0.000 1.000 116 K HN 0.338 nan 8.250 nan 0.000 0.468 117 L N 1.850 123.069 121.223 -0.006 0.000 2.452 117 L HA 0.091 4.431 4.340 -0.000 0.000 0.267 117 L C 1.172 178.049 176.870 0.011 0.000 1.188 117 L CA -0.219 54.653 54.840 0.053 0.000 0.821 117 L CB 0.456 42.597 42.059 0.135 0.000 1.102 117 L HN 0.781 nan 8.230 nan 0.000 0.470 118 T N -1.376 113.197 114.554 0.032 0.000 2.881 118 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 118 T C -1.924 172.804 174.700 0.047 0.000 0.982 118 T CA -1.780 60.333 62.100 0.022 0.000 0.989 118 T CB 1.601 70.474 68.868 0.009 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 1.711 179.038 177.300 0.045 0.000 1.157 119 P CA 1.013 64.143 63.100 0.050 0.000 0.863 119 P CB 0.037 31.760 31.700 0.038 0.000 0.787 120 R N 0.082 120.598 120.500 0.026 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.228 178.536 176.300 0.013 0.000 1.142 120 R CA 1.508 57.614 56.100 0.009 0.000 0.960 120 R CB -0.690 29.608 30.300 -0.004 0.000 0.858 120 R HN 0.396 nan 8.270 nan 0.000 0.439 121 E N 0.670 120.902 120.200 0.053 0.000 2.051 121 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 121 E C 2.156 178.853 176.600 0.161 0.000 0.991 121 E CA 0.951 57.416 56.400 0.109 0.000 0.799 121 E CB -0.150 29.676 29.700 0.209 0.000 0.748 121 E HN 0.287 nan 8.360 nan 0.000 0.449 122 L N 1.422 122.756 121.223 0.185 0.000 2.127 122 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 122 L C 1.816 178.795 176.870 0.181 0.000 1.089 122 L CA 0.909 55.900 54.840 0.251 0.000 0.757 122 L CB -0.370 41.791 42.059 0.169 0.000 0.899 122 L HN 0.079 nan 8.230 nan 0.000 0.434 123 D N -0.308 120.128 120.400 0.060 0.000 2.309 123 D HA -0.163 4.477 4.640 -0.000 0.000 0.212 123 D C 2.180 178.415 176.300 -0.109 0.000 0.968 123 D CA 1.008 55.009 54.000 0.002 0.000 0.882 123 D CB -0.091 40.704 40.800 -0.009 0.000 0.918 123 D HN 0.395 nan 8.370 nan 0.000 0.503 124 M N -0.556 118.878 119.600 -0.276 0.000 2.539 124 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 124 M C -0.294 175.469 176.300 -0.895 0.000 1.069 124 M CA 0.872 55.774 55.300 -0.664 0.000 1.081 124 M CB -0.057 31.949 32.600 -0.990 0.000 1.412 124 M HN -0.122 nan 8.290 nan 0.000 0.482 125 F N -1.666 118.258 119.950 -0.043 0.000 3.034 125 F HA 0.336 4.863 4.527 -0.000 0.000 0.371 125 F C -2.255 173.606 175.800 0.101 0.000 1.233 125 F CA -1.819 56.188 58.000 0.012 0.000 1.134 125 F CB 0.531 39.511 39.000 -0.032 0.000 1.495 125 F HN -0.215 nan 8.300 nan 0.000 0.563 126 P HA -0.061 nan 4.420 nan 0.000 0.220 126 P C 0.927 178.306 177.300 0.131 0.000 1.152 126 P CA 1.087 64.270 63.100 0.138 0.000 0.812 126 P CB 0.377 32.118 31.700 0.069 0.000 0.792 127 D N -1.896 118.603 120.400 0.165 0.000 2.310 127 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 127 D C 0.360 176.447 176.300 -0.356 0.000 0.965 127 D CA 1.103 55.056 54.000 -0.079 0.000 0.879 127 D CB -0.196 40.529 40.800 -0.125 0.000 0.921 127 D HN 0.259 nan 8.370 nan 0.000 0.510 128 Y N -0.372 119.978 120.300 0.082 0.000 2.519 128 Y HA 0.411 4.961 4.550 -0.000 0.000 0.324 128 Y C 1.653 177.618 175.900 0.108 0.000 1.214 128 Y CA -0.756 57.393 58.100 0.081 0.000 1.260 128 Y CB 1.058 39.539 38.460 0.035 0.000 1.311 128 Y HN -0.355 nan 8.280 nan 0.000 0.505 129 R N -0.429 120.242 120.500 0.285 0.000 2.544 129 R HA 0.196 4.536 4.340 -0.000 0.000 0.303 129 R C -1.310 175.170 176.300 0.300 0.000 0.939 129 R CA -0.115 56.124 56.100 0.231 0.000 1.102 129 R CB 0.983 31.387 30.300 0.174 0.000 1.440 129 R HN 0.613 nan 8.270 nan 0.000 0.532 130 Y N -0.213 120.203 120.300 0.193 0.000 2.624 130 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 130 Y C -0.894 175.137 175.900 0.218 0.000 1.155 130 Y CA -0.517 57.689 58.100 0.177 0.000 1.046 130 Y CB 2.036 40.577 38.460 0.136 0.000 1.316 130 Y HN 0.072 nan 8.280 nan 0.000 0.457 131 G N 1.200 109.846 108.800 -0.257 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 -2.398 172.493 174.900 -0.015 0.000 1.306 131 G CA -0.838 44.251 45.100 -0.019 0.000 0.836 131 G HN 0.545 nan 8.290 nan 0.000 0.517 132 W N -1.228 120.143 121.300 0.118 0.000 2.967 132 W HA 0.833 5.493 4.660 -0.000 0.000 0.342 132 W C -1.274 175.209 176.519 -0.059 0.000 1.162 132 W CA -1.668 55.628 57.345 -0.081 0.000 1.085 132 W CB 1.476 30.882 29.460 -0.089 0.000 1.460 132 W HN 0.508 nan 8.180 nan 0.000 0.584 133 F N 2.176 122.052 119.950 -0.124 0.000 2.591 133 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 133 F C -0.846 174.823 175.800 -0.218 0.000 1.098 133 F CA -0.725 57.135 58.000 -0.234 0.000 0.937 133 F CB 1.455 40.279 39.000 -0.293 0.000 1.250 133 F HN 0.533 nan 8.300 nan 0.000 0.447 134 N N 0.843 119.123 118.700 -0.700 0.000 3.348 134 N HA 0.504 5.244 4.740 -0.000 0.000 0.233 134 N C -2.177 173.153 175.510 -0.301 0.000 1.440 134 N CA -1.015 51.926 53.050 -0.182 0.000 0.887 134 N CB 1.900 40.490 38.487 0.172 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.131 114.678 114.554 -0.011 0.000 2.888 135 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 135 T C -0.567 174.224 174.700 0.151 0.000 1.017 135 T CA -0.469 61.645 62.100 0.024 0.000 1.022 135 T CB 1.425 70.337 68.868 0.073 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.045 116.863 115.700 0.196 0.000 3.070 136 S HA 0.778 5.248 4.470 -0.000 0.000 0.320 136 S C -1.909 172.779 174.600 0.148 0.000 1.215 136 S CA -0.738 57.618 58.200 0.260 0.000 0.956 136 S CB 0.386 63.757 63.200 0.285 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.292 122.589 121.223 0.123 0.000 2.309 137 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 137 L C -0.982 175.904 176.870 0.026 0.000 1.021 137 L CA -0.885 53.947 54.840 -0.013 0.000 0.823 137 L CB 1.833 43.779 42.059 -0.189 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.273 122.821 120.570 -0.038 0.000 2.466 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 138 I C -1.452 174.601 176.117 -0.108 0.000 1.026 138 I CA -0.610 60.665 61.300 -0.041 0.000 1.078 138 I CB 2.510 40.490 38.000 -0.034 0.000 1.249 138 I HN 0.267 nan 8.210 nan 0.000 0.429 139 L N 7.633 128.790 121.223 -0.110 0.000 2.401 139 L HA 0.391 4.730 4.340 -0.000 0.000 0.263 139 L C -0.182 176.607 176.870 -0.135 0.000 1.004 139 L CA -0.238 54.476 54.840 -0.210 0.000 0.881 139 L CB 1.279 43.180 42.059 -0.264 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.760 122.895 120.200 -0.108 0.000 2.324 140 E HA 0.312 4.662 4.350 -0.000 0.000 0.271 140 E C 1.012 177.610 176.600 -0.002 0.000 1.028 140 E CA 0.544 56.911 56.400 -0.055 0.000 0.890 140 E CB 1.135 30.801 29.700 -0.056 0.000 1.004 140 E HN 0.810 nan 8.360 nan 0.000 0.431 141 G N 5.338 114.140 108.800 0.004 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 1.479 176.417 174.900 0.063 0.000 1.240 141 G CA 0.532 45.659 45.100 0.045 0.000 0.794 141 G HN 0.551 nan 8.290 nan 0.000 0.580 142 R N 0.878 121.385 120.500 0.013 0.000 2.096 142 R HA -0.086 4.253 4.340 -0.000 0.000 0.240 142 R C 2.508 178.837 176.300 0.048 0.000 1.139 142 R CA 2.111 58.220 56.100 0.014 0.000 0.952 142 R CB -0.732 29.549 30.300 -0.033 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.013 119.415 120.400 0.046 0.000 2.002 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 143 K C 2.168 178.870 176.600 0.169 0.000 1.048 143 K CA 1.525 57.857 56.287 0.074 0.000 0.930 143 K CB -0.478 32.039 32.500 0.030 0.000 0.714 143 K HN 0.075 nan 8.250 nan 0.000 0.438 144 Y N 1.727 122.031 120.300 0.006 0.000 2.193 144 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 144 Y C 1.654 177.642 175.900 0.147 0.000 1.166 144 Y CA 1.415 59.546 58.100 0.051 0.000 1.181 144 Y CB -0.371 38.066 38.460 -0.038 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.439 120.867 121.223 0.139 0.000 1.994 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.208 145 L C 2.520 179.432 176.870 0.070 0.000 1.071 145 L CA 1.920 56.797 54.840 0.061 0.000 0.745 145 L CB -0.768 41.340 42.059 0.083 0.000 0.892 145 L HN 0.265 nan 8.230 nan 0.000 0.431 146 Q N -1.171 118.681 119.800 0.088 0.000 2.096 146 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 146 Q C 1.984 178.042 176.000 0.096 0.000 0.982 146 Q CA 2.186 58.023 55.803 0.057 0.000 0.850 146 Q CB -0.392 28.381 28.738 0.057 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.577 122.868 121.300 -0.015 0.000 2.353 147 W HA -0.170 4.490 4.660 -0.000 0.000 0.319 147 W C 1.813 178.311 176.519 -0.034 0.000 1.207 147 W CA 1.308 58.651 57.345 -0.003 0.000 1.291 147 W CB -0.420 29.082 29.460 0.070 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.075 121.215 121.223 0.112 0.000 2.043 148 L HA -0.336 4.004 4.340 -0.000 0.000 0.212 148 L C 2.415 179.219 176.870 -0.110 0.000 1.075 148 L CA 2.089 56.880 54.840 -0.082 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 -0.852 113.658 114.554 -0.073 0.000 2.652 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.716 176.269 174.700 -0.244 0.000 1.039 149 T CA 1.601 63.604 62.100 -0.162 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 0.600 120.655 120.200 -0.241 0.000 2.058 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 150 E C 2.623 179.049 176.600 -0.290 0.000 0.997 150 E CA 0.924 57.173 56.400 -0.251 0.000 0.801 150 E CB -0.130 29.447 29.700 -0.206 0.000 0.746 150 E HN 0.139 nan 8.360 nan 0.000 0.450 151 R N 0.864 121.108 120.500 -0.427 0.000 2.094 151 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 151 R C 2.379 178.521 176.300 -0.263 0.000 1.137 151 R CA 1.194 57.037 56.100 -0.428 0.000 0.943 151 R CB -0.948 28.962 30.300 -0.652 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.433 120.681 121.223 -0.181 0.000 2.012 152 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 152 L C 2.241 179.060 176.870 -0.085 0.000 1.073 152 L CA 1.935 56.716 54.840 -0.098 0.000 0.748 152 L CB -0.817 41.330 42.059 0.147 0.000 0.891 152 L HN 0.286 nan 8.230 nan 0.000 0.431 153 T N -0.510 114.001 114.554 -0.072 0.000 2.665 153 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 153 T C 1.686 176.317 174.700 -0.114 0.000 1.035 153 T CA 1.785 63.827 62.100 -0.096 0.000 1.151 153 T CB -0.266 68.486 68.868 -0.192 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.703 120.819 120.200 -0.141 0.000 2.153 154 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 154 E C 2.248 178.778 176.600 -0.116 0.000 0.988 154 E CA 0.725 57.056 56.400 -0.115 0.000 0.811 154 E CB -0.149 29.479 29.700 -0.120 0.000 0.746 154 E HN 0.391 nan 8.360 nan 0.000 0.466 155 R N -0.124 120.263 120.500 -0.188 0.000 2.323 155 R HA 0.035 4.375 4.340 -0.000 0.000 0.198 155 R C 0.952 177.105 176.300 -0.246 0.000 0.988 155 R CA 0.502 56.440 56.100 -0.270 0.000 1.041 155 R CB 0.152 30.104 30.300 -0.581 0.000 0.926 155 R HN 0.269 nan 8.270 nan 0.000 0.476 156 G N 0.636 109.348 108.800 -0.147 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 0.078 174.939 174.900 -0.064 0.000 1.002 156 G CA -0.082 44.973 45.100 -0.075 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.803 120.662 119.914 -0.092 0.000 2.583 157 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 157 V C 0.841 176.954 176.094 0.031 0.000 1.051 157 V CA -0.029 62.231 62.300 -0.066 0.000 1.010 157 V CB 1.450 33.191 31.823 -0.136 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.978 124.370 120.400 -0.012 0.000 2.130 158 K HA 0.558 4.878 4.320 -0.000 0.000 0.268 158 K C -1.219 175.257 176.600 -0.207 0.000 0.983 158 K CA -0.349 55.911 56.287 -0.044 0.000 0.893 158 K CB 1.335 33.804 32.500 -0.052 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.795 121.438 119.950 -0.512 0.000 2.458 159 F HA 0.495 5.022 4.527 -0.000 0.000 0.330 159 F C -0.329 175.044 175.800 -0.712 0.000 1.082 159 F CA -0.731 57.056 58.000 -0.354 0.000 0.995 159 F CB 0.895 39.708 39.000 -0.310 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.703 122.929 119.950 0.461 0.000 2.573 160 F HA 0.381 4.908 4.527 -0.000 0.000 0.316 160 F C -0.788 175.244 175.800 0.387 0.000 1.148 160 F CA -0.960 57.237 58.000 0.328 0.000 0.940 160 F CB 1.511 40.649 39.000 0.230 0.000 1.214 160 F HN 0.108 nan 8.300 nan 0.000 0.448 161 L N 5.013 126.515 121.223 0.465 0.000 2.363 161 L HA 0.563 4.903 4.340 -0.000 0.000 0.286 161 L C -0.663 176.295 176.870 0.145 0.000 1.106 161 L CA 0.162 55.251 54.840 0.414 0.000 0.859 161 L CB -0.732 41.510 42.059 0.304 0.000 1.223 161 L HN 0.532 nan 8.230 nan 0.000 0.446 162 R N 2.976 123.496 120.500 0.033 0.000 2.707 162 R HA 0.427 4.766 4.340 -0.000 0.000 0.272 162 R C -1.184 175.045 176.300 -0.119 0.000 1.011 162 R CA -0.868 55.164 56.100 -0.112 0.000 0.893 162 R CB 1.275 31.374 30.300 -0.335 0.000 1.233 162 R HN 0.471 nan 8.270 nan 0.000 0.464 163 K N 1.812 122.131 120.400 -0.135 0.000 2.292 163 K HA 0.387 4.707 4.320 -0.000 0.000 0.270 163 K C -0.736 175.788 176.600 -0.126 0.000 1.062 163 K CA -0.458 55.748 56.287 -0.135 0.000 0.916 163 K CB 0.926 33.341 32.500 -0.142 0.000 1.166 163 K HN 0.336 nan 8.250 nan 0.000 0.458 164 V N 4.936 124.792 119.914 -0.096 0.000 2.572 164 V HA -0.015 4.105 4.120 -0.000 0.000 0.291 164 V C 1.000 177.015 176.094 -0.132 0.000 1.039 164 V CA 0.229 62.476 62.300 -0.088 0.000 1.055 164 V CB 1.227 33.031 31.823 -0.032 0.000 0.969 164 V HN 0.882 nan 8.190 nan 0.000 0.482 165 E N 2.489 122.607 120.200 -0.136 0.000 2.216 165 E HA 0.092 4.442 4.350 -0.000 0.000 0.192 165 E C 0.571 177.064 176.600 -0.178 0.000 0.973 165 E CA 0.681 56.994 56.400 -0.144 0.000 0.851 165 E CB 0.590 30.218 29.700 -0.121 0.000 0.804 165 E HN 0.781 nan 8.360 nan 0.000 0.477 166 S N -0.931 114.650 115.700 -0.199 0.000 2.537 166 S HA 0.321 4.791 4.470 -0.000 0.000 0.271 166 S C 0.122 174.595 174.600 -0.211 0.000 1.148 166 S CA -0.730 57.329 58.200 -0.234 0.000 0.868 166 S CB 0.221 63.325 63.200 -0.160 0.000 1.115 166 S HN -0.124 nan 8.310 nan 0.000 0.461 167 F N 1.378 121.324 119.950 -0.006 0.000 2.202 167 F HA 0.013 4.540 4.527 -0.000 0.000 0.301 167 F C 2.586 178.281 175.800 -0.175 0.000 1.082 167 F CA 1.669 59.677 58.000 0.014 0.000 1.313 167 F CB -0.493 38.611 39.000 0.174 0.000 1.024 167 F HN 0.916 nan 8.300 nan 0.000 0.495 168 E N 0.602 120.608 120.200 -0.324 0.000 2.033 168 E HA -0.329 4.021 4.350 -0.000 0.000 0.199 168 E C 2.283 178.611 176.600 -0.453 0.000 1.011 168 E CA 1.746 57.516 56.400 -1.049 0.000 0.815 168 E CB -0.296 28.767 29.700 -1.062 0.000 0.755 168 E HN 0.544 nan 8.360 nan 0.000 0.451 169 E N -0.168 119.875 120.200 -0.262 0.000 2.086 169 E HA -0.254 4.095 4.350 -0.000 0.000 0.205 169 E C 2.101 178.652 176.600 -0.082 0.000 1.027 169 E CA 2.113 58.424 56.400 -0.149 0.000 0.830 169 E CB -0.041 29.589 29.700 -0.116 0.000 0.751 169 E HN 0.226 nan 8.360 nan 0.000 0.456 170 V N 1.186 121.085 119.914 -0.024 0.000 2.343 170 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 170 V C 2.497 178.610 176.094 0.033 0.000 1.051 170 V CA 1.856 64.193 62.300 0.062 0.000 1.036 170 V CB -1.008 30.899 31.823 0.140 0.000 0.654 170 V HN 0.492 nan 8.190 nan 0.000 0.451 171 A N 0.409 123.229 122.820 -0.000 0.000 1.851 171 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 171 A C 2.321 179.901 177.584 -0.007 0.000 1.195 171 A CA 2.028 54.078 52.037 0.022 0.000 0.622 171 A CB -0.624 18.373 19.000 -0.003 0.000 0.831 171 A HN 0.506 nan 8.150 nan 0.000 0.444 172 R N -0.561 119.896 120.500 -0.071 0.000 2.303 172 R HA -0.106 4.234 4.340 -0.000 0.000 0.225 172 R C 2.034 178.320 176.300 -0.022 0.000 1.114 172 R CA 0.684 56.756 56.100 -0.046 0.000 1.007 172 R CB -0.518 29.734 30.300 -0.079 0.000 0.861 172 R HN 0.572 nan 8.270 nan 0.000 0.471 173 G N -0.211 108.582 108.800 -0.011 0.000 2.448 173 G HA2 0.007 3.967 3.960 -0.000 0.000 0.218 173 G HA3 0.007 3.967 3.960 -0.000 0.000 0.218 173 G C 0.902 175.805 174.900 0.005 0.000 1.135 173 G CA 0.686 45.788 45.100 0.003 0.000 0.784 173 G HN 0.474 nan 8.290 nan 0.000 0.543 174 G N -1.591 107.215 108.800 0.010 0.000 2.145 174 G HA2 0.259 4.219 3.960 -0.000 0.000 0.145 174 G HA3 0.259 4.219 3.960 -0.000 0.000 0.145 174 G C 0.222 175.129 174.900 0.011 0.000 1.017 174 G CA 0.076 45.182 45.100 0.012 0.000 0.682 174 G HN 1.177 nan 8.290 nan 0.000 0.504 175 A N 0.179 123.007 122.820 0.014 0.000 2.366 175 A HA 0.621 4.941 4.320 -0.000 0.000 0.272 175 A C 1.086 178.682 177.584 0.020 0.000 1.135 175 A CA 0.531 52.572 52.037 0.007 0.000 0.804 175 A CB 0.449 19.451 19.000 0.004 0.000 1.064 175 A HN 0.175 nan 8.150 nan 0.000 0.499 176 D N 1.044 121.454 120.400 0.016 0.000 2.144 176 D HA 0.053 4.693 4.640 -0.000 0.000 0.207 176 D C 0.633 176.937 176.300 0.007 0.000 0.970 176 D CA 1.466 55.471 54.000 0.009 0.000 0.853 176 D CB -0.008 40.792 40.800 0.001 0.000 1.007 176 D HN 0.343 nan 8.370 nan 0.000 0.469 177 V N 0.876 120.809 119.914 0.033 0.000 3.019 177 V HA 0.503 4.623 4.120 -0.000 0.000 0.317 177 V C 0.004 176.109 176.094 0.019 0.000 1.094 177 V CA -0.824 61.499 62.300 0.038 0.000 1.000 177 V CB 2.808 34.718 31.823 0.145 0.000 1.060 177 V HN -0.026 nan 8.190 nan 0.000 0.443 178 I N 3.035 123.599 120.570 -0.010 0.000 2.548 178 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 178 I C -1.426 174.656 176.117 -0.059 0.000 1.103 178 I CA -0.342 60.944 61.300 -0.024 0.000 1.049 178 I CB 2.139 40.130 38.000 -0.014 0.000 1.232 178 I HN 0.359 nan 8.210 nan 0.000 0.429 179 I N 4.635 125.185 120.570 -0.033 0.000 2.328 179 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 179 I C -0.103 176.036 176.117 0.038 0.000 1.012 179 I CA -0.458 60.824 61.300 -0.029 0.000 1.195 179 I CB 1.073 39.049 38.000 -0.040 0.000 1.350 179 I HN 0.514 nan 8.210 nan 0.000 0.464 180 N N 6.026 124.764 118.700 0.064 0.000 2.406 180 N HA 0.207 4.947 4.740 -0.000 0.000 0.251 180 N C -0.747 174.926 175.510 0.273 0.000 1.069 180 N CA -0.123 53.067 53.050 0.233 0.000 0.947 180 N CB 0.595 39.308 38.487 0.376 0.000 1.111 180 N HN 0.553 nan 8.380 nan 0.000 0.497 181 C N 2.713 122.146 119.300 0.222 0.000 3.114 181 C HA 0.212 4.672 4.460 -0.000 0.000 0.215 181 C C 1.392 176.509 174.990 0.212 0.000 1.759 181 C CA -0.546 58.607 59.018 0.226 0.000 1.455 181 C CB -1.223 26.604 27.740 0.145 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.992 112.689 114.554 0.211 0.000 3.144 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 182 T C 1.320 176.172 174.700 0.254 0.000 1.089 182 T CA 0.742 62.969 62.100 0.212 0.000 0.989 182 T CB 0.149 69.112 68.868 0.157 0.000 0.992 182 T HN 0.985 nan 8.240 nan 0.000 0.540 183 G N 2.116 111.036 108.800 0.201 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 1.017 175.891 174.900 -0.044 0.000 1.300 183 G CA 1.348 46.522 45.100 0.124 0.000 0.959 183 G HN 1.109 nan 8.290 nan 0.000 0.548 184 V N -3.297 116.447 119.914 -0.283 0.000 2.527 184 V HA -0.160 3.960 4.120 -0.000 0.000 0.255 184 V C 2.132 178.104 176.094 -0.203 0.000 1.081 184 V CA 2.790 64.869 62.300 -0.370 0.000 1.092 184 V CB -0.769 30.621 31.823 -0.722 0.000 0.673 184 V HN 0.683 nan 8.190 nan 0.000 0.470 185 W N 0.330 121.710 121.300 0.133 0.000 3.377 185 W HA 0.521 5.181 4.660 -0.000 0.000 0.277 185 W C 2.312 178.791 176.519 -0.068 0.000 1.311 185 W CA 0.049 57.430 57.345 0.060 0.000 1.703 185 W CB -0.736 28.752 29.460 0.046 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.949 123.754 122.820 -0.025 0.000 2.019 186 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 186 A C 2.389 179.875 177.584 -0.165 0.000 1.164 186 A CA 1.962 53.852 52.037 -0.246 0.000 0.644 186 A CB -1.063 17.332 19.000 -1.007 0.000 0.805 186 A HN 0.281 nan 8.150 nan 0.000 0.449 187 G N -0.104 108.639 108.800 -0.095 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 1.508 176.391 174.900 -0.028 0.000 1.164 187 G CA 1.409 46.489 45.100 -0.034 0.000 0.768 187 G HN 0.361 nan 8.290 nan 0.000 0.560 188 V N 1.072 120.967 119.914 -0.032 0.000 2.380 188 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 188 V C 2.852 178.882 176.094 -0.107 0.000 1.063 188 V CA 1.475 63.736 62.300 -0.064 0.000 1.055 188 V CB -0.417 31.368 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 0.006 4.346 4.340 -0.000 0.000 0.211 189 L C 1.124 177.896 176.870 -0.164 0.000 1.107 189 L CA 1.052 55.675 54.840 -0.362 0.000 0.783 189 L CB -0.095 41.569 42.059 -0.659 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.235 119.589 119.800 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 0.086 0.000 0.945 190 Q CA -1.409 54.485 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 -1.176 176.163 177.300 0.065 0.000 1.209 191 P CA 0.334 63.463 63.100 0.048 0.000 0.776 191 P CB 0.490 32.214 31.700 0.040 0.000 0.876 192 D N 2.698 123.137 120.400 0.065 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 0.083 0.000 1.331 192 D CA -1.600 52.454 54.000 0.090 0.000 0.959 192 D CB 0.685 41.578 40.800 0.155 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 1.606 178.946 177.300 0.066 0.000 1.158 193 P CA 0.378 63.515 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 -1.828 119.440 121.223 0.075 0.000 2.156 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 194 L C 1.091 178.012 176.870 0.084 0.000 1.095 194 L CA 0.221 55.105 54.840 0.072 0.000 0.770 194 L CB -0.462 41.637 42.059 0.067 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.727 122.018 121.223 0.113 0.000 2.380 195 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 195 L C -0.409 176.501 176.870 0.067 0.000 1.138 195 L CA 0.667 55.574 54.840 0.112 0.000 0.832 195 L CB 0.730 42.880 42.059 0.150 0.000 1.124 195 L HN 0.147 nan 8.230 nan 0.000 0.454 196 Q N 5.458 125.262 119.800 0.006 0.000 2.426 196 Q HA 0.372 4.712 4.340 -0.000 0.000 0.278 196 Q C -2.673 173.171 176.000 -0.260 0.000 1.007 196 Q CA -1.753 54.009 55.803 -0.068 0.000 0.850 196 Q CB 2.443 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 -0.421 176.652 177.300 -0.379 0.000 1.226 197 P CA 0.175 62.793 63.100 -0.804 0.000 0.765 197 P CB 0.528 31.165 31.700 -1.771 0.000 0.835 198 G N 4.010 112.636 108.800 -0.291 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 0.018 174.686 174.900 -0.386 0.000 1.200 198 G CA -0.595 44.309 45.100 -0.327 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.654 122.070 120.500 -0.140 0.000 2.543 199 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 199 R C 0.107 176.331 176.300 -0.127 0.000 1.074 199 R CA 0.121 56.186 56.100 -0.059 0.000 1.076 199 R CB 0.722 31.084 30.300 0.103 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.704 111.415 108.800 -0.148 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 -1.801 173.078 174.900 -0.035 0.000 1.410 200 G CA -0.520 44.545 45.100 -0.059 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.628 120.441 119.800 0.022 0.000 2.301 201 Q HA 0.801 5.141 4.340 -0.000 0.000 0.267 201 Q C -0.473 175.559 176.000 0.053 0.000 1.035 201 Q CA -0.954 54.871 55.803 0.038 0.000 0.856 201 Q CB 2.157 30.924 28.738 0.049 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.306 120.316 120.570 0.088 0.000 3.006 202 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 202 I C -1.244 174.953 176.117 0.133 0.000 1.250 202 I CA -1.254 60.085 61.300 0.065 0.000 0.996 202 I CB 1.994 40.042 38.000 0.081 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.731 123.351 120.570 0.084 0.000 2.377 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 203 I C -0.205 176.001 176.117 0.148 0.000 0.987 203 I CA -0.710 60.670 61.300 0.133 0.000 1.185 203 I CB 1.890 39.961 38.000 0.118 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.597 125.126 120.400 0.214 0.000 2.211 204 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 204 K C -1.096 175.582 176.600 0.130 0.000 1.024 204 K CA -0.455 55.928 56.287 0.160 0.000 0.887 204 K CB 2.257 34.878 32.500 0.202 0.000 1.084 204 K HN 0.302 nan 8.250 nan 0.000 0.463 205 V N 2.133 122.096 119.914 0.081 0.000 3.040 205 V HA 0.192 4.311 4.120 -0.000 0.000 0.312 205 V C -1.346 174.760 176.094 0.020 0.000 1.115 205 V CA -0.805 61.549 62.300 0.090 0.000 0.998 205 V CB 2.368 34.271 31.823 0.133 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.311 123.730 120.400 0.031 0.000 2.396 206 D HA 0.699 5.339 4.640 -0.000 0.000 0.225 206 D C -0.235 176.016 176.300 -0.082 0.000 1.121 206 D CA 0.257 54.253 54.000 -0.007 0.000 0.853 206 D CB 1.337 42.163 40.800 0.045 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.799 127.437 122.820 -0.303 0.000 3.277 207 A HA 0.371 4.690 4.320 -0.000 0.000 0.281 207 A C -2.082 174.935 177.584 -0.946 0.000 1.179 207 A CA -0.818 50.655 52.037 -0.940 0.000 0.879 207 A CB 0.822 19.165 19.000 -1.094 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 1.218 178.491 177.300 -0.045 0.000 1.146 208 P CA 1.488 64.515 63.100 -0.121 0.000 0.808 208 P CB -0.221 31.533 31.700 0.091 0.000 0.779 209 W N -0.659 120.653 121.300 0.020 0.000 2.825 209 W HA 0.123 4.782 4.660 -0.000 0.000 0.243 209 W C -0.104 176.426 176.519 0.019 0.000 1.293 209 W CA -0.280 57.075 57.345 0.016 0.000 1.403 209 W CB -1.491 27.976 29.460 0.011 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.246 124.189 121.223 -0.467 0.000 2.283 210 L HA 0.238 4.578 4.340 -0.000 0.000 0.287 210 L C 1.070 177.887 176.870 -0.089 0.000 1.073 210 L CA -0.315 54.384 54.840 -0.236 0.000 0.822 210 L CB 0.699 42.555 42.059 -0.339 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.365 121.769 120.400 0.006 0.000 2.353 211 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 211 K C -0.119 176.488 176.600 0.012 0.000 1.031 211 K CA 0.097 56.393 56.287 0.015 0.000 1.079 211 K CB 0.293 32.819 32.500 0.043 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.989 119.702 118.700 0.021 0.000 2.265 212 N HA 0.263 5.003 4.740 -0.000 0.000 0.300 212 N C -0.528 174.979 175.510 -0.005 0.000 1.148 212 N CA -0.685 52.338 53.050 -0.046 0.000 0.772 212 N CB 1.267 39.746 38.487 -0.013 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.126 119.836 119.950 0.020 0.000 2.380 213 F HA 0.710 5.237 4.527 -0.000 0.000 0.325 213 F C -0.134 175.700 175.800 0.056 0.000 1.136 213 F CA -0.758 57.249 58.000 0.011 0.000 1.171 213 F CB 0.398 39.378 39.000 -0.034 0.000 1.230 213 F HN 0.241 nan 8.300 nan 0.000 0.554 214 I N 3.579 124.356 120.570 0.345 0.000 2.548 214 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 214 I C -1.110 175.051 176.117 0.073 0.000 1.103 214 I CA -0.398 61.006 61.300 0.174 0.000 1.049 214 I CB 1.955 39.989 38.000 0.057 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 5.021 125.563 120.570 -0.046 0.000 2.411 215 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 215 I C 0.127 175.916 176.117 -0.546 0.000 1.012 215 I CA -0.161 60.976 61.300 -0.271 0.000 1.119 215 I CB 2.090 39.883 38.000 -0.344 0.000 1.261 215 I HN 0.506 nan 8.210 nan 0.000 0.448 216 T N 4.268 118.508 114.554 -0.522 0.000 2.899 216 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 216 T C -0.849 173.497 174.700 -0.589 0.000 1.004 216 T CA -0.118 61.643 62.100 -0.565 0.000 1.043 216 T CB 0.454 69.138 68.868 -0.308 0.000 1.013 216 T HN 0.438 nan 8.240 nan 0.000 0.518 217 H N 0.590 119.545 119.070 -0.191 0.000 2.877 217 H HA 0.359 4.915 4.556 -0.000 0.000 0.347 217 H C -1.149 174.251 175.328 0.119 0.000 1.042 217 H CA -0.756 55.260 56.048 -0.053 0.000 1.276 217 H CB 1.205 30.897 29.762 -0.116 0.000 1.681 217 H HN 0.351 nan 8.280 nan 0.000 0.521 218 D N 3.669 124.208 120.400 0.233 0.000 2.472 218 D HA 0.136 4.775 4.640 -0.000 0.000 0.234 218 D C 0.835 177.224 176.300 0.147 0.000 1.088 218 D CA -0.348 53.756 54.000 0.174 0.000 0.882 218 D CB 0.815 41.688 40.800 0.121 0.000 1.037 218 D HN 0.499 nan 8.370 nan 0.000 0.520 219 L N 2.553 123.866 121.223 0.149 0.000 2.051 219 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 219 L C 2.276 179.182 176.870 0.060 0.000 1.076 219 L CA 1.475 56.376 54.840 0.102 0.000 0.758 219 L CB -0.340 41.765 42.059 0.076 0.000 0.890 219 L HN 0.482 nan 8.230 nan 0.000 0.433 220 E N 0.281 120.512 120.200 0.053 0.000 2.006 220 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 220 E C 2.269 178.890 176.600 0.034 0.000 0.993 220 E CA 0.923 57.343 56.400 0.033 0.000 0.808 220 E CB -0.077 29.641 29.700 0.030 0.000 0.764 220 E HN 0.237 nan 8.360 nan 0.000 0.449 221 R N 0.346 120.876 120.500 0.050 0.000 2.397 221 R HA -0.067 4.273 4.340 -0.000 0.000 0.213 221 R C 0.105 176.432 176.300 0.045 0.000 1.102 221 R CA 0.535 56.666 56.100 0.052 0.000 1.040 221 R CB -0.719 29.624 30.300 0.072 0.000 0.844 221 R HN 0.342 nan 8.270 nan 0.000 0.478 222 G N 0.683 109.503 108.800 0.033 0.000 2.801 222 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.686 222 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.686 222 G C -0.155 174.776 174.900 0.052 0.000 1.507 222 G CA -0.247 44.850 45.100 -0.004 0.000 0.980 222 G HN 0.364 nan 8.290 nan 0.000 0.589 223 I N 1.421 122.026 120.570 0.058 0.000 2.948 223 I HA 0.223 4.392 4.170 -0.000 0.000 0.290 223 I C 1.243 177.624 176.117 0.439 0.000 1.226 223 I CA 0.383 61.841 61.300 0.263 0.000 1.413 223 I CB 0.091 38.301 38.000 0.350 0.000 1.352 223 I HN 0.986 nan 8.210 nan 0.000 0.597 224 Y N 3.524 123.903 120.300 0.132 0.000 3.491 224 Y HA -0.300 4.250 4.550 -0.000 0.000 0.215 224 Y C 0.803 176.858 175.900 0.258 0.000 1.219 224 Y CA 1.097 59.335 58.100 0.230 0.000 1.485 224 Y CB -2.560 36.171 38.460 0.451 0.000 1.450 224 Y HN 0.651 nan 8.280 nan 0.000 0.603 225 N N -1.743 117.136 118.700 0.298 0.000 2.332 225 N HA 0.117 4.857 4.740 -0.000 0.000 0.190 225 N C 0.391 176.001 175.510 0.165 0.000 1.117 225 N CA 0.388 53.570 53.050 0.219 0.000 0.883 225 N CB 0.360 38.937 38.487 0.150 0.000 1.089 225 N HN 0.102 nan 8.380 nan 0.000 0.480 226 S N 1.555 117.346 115.700 0.152 0.000 2.603 226 S HA 0.298 4.767 4.470 -0.000 0.000 0.268 226 S C -2.460 172.198 174.600 0.096 0.000 1.317 226 S CA -0.940 57.325 58.200 0.108 0.000 1.012 226 S CB 1.205 64.457 63.200 0.086 0.000 0.926 226 S HN 0.006 nan 8.310 nan 0.000 0.539 227 P HA 0.321 nan 4.420 nan 0.000 0.274 227 P C -1.268 176.035 177.300 0.005 0.000 1.231 227 P CA -0.124 62.956 63.100 -0.032 0.000 0.790 227 P CB 0.214 31.884 31.700 -0.050 0.000 0.951 228 Y N -0.350 119.883 120.300 -0.112 0.000 2.571 228 Y HA 0.770 5.320 4.550 -0.000 0.000 0.341 228 Y C -1.507 174.336 175.900 -0.096 0.000 1.076 228 Y CA -1.377 56.640 58.100 -0.139 0.000 1.029 228 Y CB 1.119 39.469 38.460 -0.184 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.295 124.947 120.570 0.136 0.000 2.499 229 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 229 I C -1.185 175.019 176.117 0.145 0.000 1.048 229 I CA -0.801 60.534 61.300 0.059 0.000 1.062 229 I CB 2.122 40.125 38.000 0.004 0.000 1.238 229 I HN 0.623 nan 8.210 nan 0.000 0.426 230 I N 7.840 128.479 120.570 0.116 0.000 2.503 230 I HA 0.290 4.460 4.170 -0.000 0.000 0.282 230 I C -2.434 173.716 176.117 0.056 0.000 1.059 230 I CA -1.829 59.543 61.300 0.121 0.000 1.081 230 I CB 2.375 40.434 38.000 0.098 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 0.008 0.000 1.220 231 P CA 0.286 63.387 63.100 0.001 0.000 0.768 231 P CB 1.390 33.092 31.700 0.003 0.000 0.848 232 G N 1.777 110.566 108.800 -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 0.923 175.804 174.900 -0.032 0.000 1.353 232 G CA -0.856 44.228 45.100 -0.025 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.605 120.595 121.223 -0.038 0.000 2.191 233 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 233 L C 2.098 178.950 176.870 -0.031 0.000 1.103 233 L CA 1.155 55.973 54.840 -0.037 0.000 0.769 233 L CB -0.026 42.007 42.059 -0.042 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.299 117.482 119.800 -0.031 0.000 1.982 234 Q HA 0.386 4.726 4.340 -0.000 0.000 0.208 234 Q C -0.196 175.789 176.000 -0.026 0.000 0.751 234 Q CA 0.390 56.179 55.803 -0.024 0.000 0.914 234 Q CB 2.010 30.737 28.738 -0.018 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 -0.036 0.000 2.581 235 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 235 A C -1.277 176.275 177.584 -0.053 0.000 1.119 235 A CA -0.440 51.573 52.037 -0.040 0.000 0.670 235 A CB 1.335 20.324 19.000 -0.018 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.475 120.352 119.914 -0.061 0.000 2.628 236 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 236 V C -0.096 175.977 176.094 -0.035 0.000 1.045 236 V CA -0.409 61.851 62.300 -0.067 0.000 0.905 236 V CB 1.935 33.683 31.823 -0.125 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.807 120.348 114.554 -0.022 0.000 2.733 237 T HA 0.492 4.841 4.350 -0.000 0.000 0.294 237 T C -0.476 174.188 174.700 -0.060 0.000 0.956 237 T CA -0.270 61.823 62.100 -0.011 0.000 0.987 237 T CB 0.557 69.442 68.868 0.028 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.794 124.960 121.223 -0.094 0.000 2.276 238 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 238 L C 0.740 177.413 176.870 -0.327 0.000 1.061 238 L CA 0.262 54.985 54.840 -0.196 0.000 0.807 238 L CB 0.935 42.913 42.059 -0.135 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.849 109.237 108.800 -0.686 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 -0.416 173.965 174.900 -0.864 0.000 1.399 239 G CA -0.181 44.299 45.100 -1.033 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.818 107.733 108.800 -0.416 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 -0.242 174.732 174.900 0.124 0.000 2.157 240 G CA 0.894 45.971 45.100 -0.039 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.156 112.527 114.554 0.216 0.000 3.012 241 T HA 0.695 5.045 4.350 -0.000 0.000 0.330 241 T C -1.955 172.921 174.700 0.293 0.000 1.321 241 T CA -0.914 61.318 62.100 0.220 0.000 1.067 241 T CB 2.363 71.315 68.868 0.139 0.000 1.235 241 T HN 1.156 nan 8.240 nan 0.000 0.479 242 F N 2.689 122.701 119.950 0.103 0.000 3.228 242 F HA 0.454 4.981 4.527 -0.000 0.000 0.390 242 F C -1.037 174.769 175.800 0.010 0.000 1.235 242 F CA -0.879 57.146 58.000 0.040 0.000 1.236 242 F CB 1.496 40.508 39.000 0.020 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.461 124.444 119.800 0.305 0.000 2.430 243 Q HA 0.514 4.854 4.340 -0.000 0.000 0.245 243 Q C -0.488 175.609 176.000 0.161 0.000 1.021 243 Q CA -0.749 55.179 55.803 0.209 0.000 0.867 243 Q CB 2.231 31.045 28.738 0.126 0.000 1.210 243 Q HN 0.348 nan 8.270 nan 0.000 0.487 244 V N 2.033 122.058 119.914 0.185 0.000 2.572 244 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 244 V C 1.428 177.527 176.094 0.008 0.000 1.039 244 V CA 1.154 63.512 62.300 0.098 0.000 1.055 244 V CB 0.550 32.433 31.823 0.101 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.904 112.649 108.800 -0.092 0.000 2.241 245 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 245 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 245 G C 0.415 175.255 174.900 -0.100 0.000 0.998 245 G CA 0.198 45.252 45.100 -0.077 0.000 0.621 245 G HN 0.778 nan 8.290 nan 0.000 0.519 246 N N 0.197 118.843 118.700 -0.090 0.000 2.442 246 N HA 0.280 5.020 4.740 -0.000 0.000 0.265 246 N C 0.370 175.808 175.510 -0.119 0.000 1.138 246 N CA -0.376 52.674 53.050 -0.000 0.000 0.956 246 N CB 0.206 38.744 38.487 0.085 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.937 123.215 121.300 -0.037 0.000 3.132 247 W HA 0.225 4.885 4.660 -0.000 0.000 0.364 247 W C 0.489 177.074 176.519 0.110 0.000 1.129 247 W CA -0.666 56.532 57.345 -0.245 0.000 1.815 247 W CB -0.013 29.291 29.460 -0.260 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.308 121.251 118.700 0.405 0.000 2.438 248 N HA -0.085 4.655 4.740 -0.000 0.000 0.267 248 N C 0.874 176.683 175.510 0.498 0.000 1.222 248 N CA 0.663 53.937 53.050 0.373 0.000 0.930 248 N CB 0.675 39.301 38.487 0.232 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.780 124.269 120.200 0.482 0.000 2.419 249 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 249 E C -0.117 176.575 176.600 0.152 0.000 1.040 249 E CA -0.216 56.394 56.400 0.350 0.000 0.900 249 E CB 0.083 30.053 29.700 0.450 0.000 1.054 249 E HN 0.375 nan 8.360 nan 0.000 0.462 250 I N 1.938 122.589 120.570 0.135 0.000 2.498 250 I HA 0.212 4.382 4.170 -0.000 0.000 0.301 250 I C 0.251 176.399 176.117 0.052 0.000 0.984 250 I CA -0.995 60.352 61.300 0.078 0.000 1.204 250 I CB 1.113 39.158 38.000 0.075 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.262 122.975 118.700 0.022 0.000 2.518 251 N HA 0.026 4.766 4.740 -0.000 0.000 0.266 251 N C -0.206 175.322 175.510 0.031 0.000 1.196 251 N CA -0.052 53.011 53.050 0.021 0.000 0.947 251 N CB 0.713 39.198 38.487 -0.004 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.437 121.168 118.700 0.050 0.000 2.430 252 N HA 0.184 4.924 4.740 -0.000 0.000 0.292 252 N C 0.953 176.497 175.510 0.056 0.000 1.051 252 N CA -0.502 52.579 53.050 0.051 0.000 0.917 252 N CB 0.974 39.502 38.487 0.068 0.000 1.164 252 N HN 0.429 nan 8.380 nan 0.000 0.484 253 I N 1.796 122.378 120.570 0.021 0.000 2.163 253 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 253 I C 2.178 178.347 176.117 0.087 0.000 1.085 253 I CA 1.290 62.592 61.300 0.004 0.000 1.347 253 I CB -0.115 37.866 38.000 -0.031 0.000 1.044 253 I HN 0.714 nan 8.210 nan 0.000 0.408 254 Q N 0.448 120.295 119.800 0.079 0.000 2.061 254 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 254 Q C 1.767 177.839 176.000 0.120 0.000 0.984 254 Q CA 1.986 57.845 55.803 0.094 0.000 0.846 254 Q CB 0.038 28.820 28.738 0.074 0.000 0.902 254 Q HN 0.465 nan 8.270 nan 0.000 0.421 255 D N -0.989 119.480 120.400 0.116 0.000 2.104 255 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 255 D C 1.706 178.096 176.300 0.149 0.000 0.994 255 D CA 1.628 55.697 54.000 0.115 0.000 0.830 255 D CB -0.468 40.392 40.800 0.099 0.000 0.959 255 D HN 0.476 nan 8.370 nan 0.000 0.452 256 H N 0.904 120.009 119.070 0.058 0.000 2.319 256 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 256 H C 1.687 177.089 175.328 0.123 0.000 1.097 256 H CA 2.062 58.155 56.048 0.075 0.000 1.285 256 H CB 0.099 29.882 29.762 0.035 0.000 1.368 256 H HN -0.004 nan 8.280 nan 0.000 0.495 257 N N -0.347 118.575 118.700 0.370 0.000 2.244 257 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 257 N C 2.154 177.771 175.510 0.179 0.000 1.016 257 N CA 1.731 54.955 53.050 0.291 0.000 0.866 257 N CB -0.605 38.016 38.487 0.223 0.000 0.980 257 N HN 0.663 nan 8.380 nan 0.000 0.430 258 T N -0.659 113.972 114.554 0.127 0.000 2.942 258 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 258 T C 2.050 176.778 174.700 0.047 0.000 1.062 258 T CA 0.298 62.450 62.100 0.087 0.000 1.139 258 T CB -0.201 68.711 68.868 0.074 0.000 0.883 258 T HN 0.078 nan 8.240 nan 0.000 0.468 259 I N -0.534 120.054 120.570 0.031 0.000 2.163 259 I HA -0.058 4.112 4.170 -0.000 0.000 0.240 259 I C 2.589 178.664 176.117 -0.070 0.000 1.081 259 I CA 1.420 62.694 61.300 -0.043 0.000 1.353 259 I CB -0.561 37.406 38.000 -0.056 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.685 123.869 121.300 -0.193 0.000 2.335 260 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 260 W C 2.200 178.674 176.519 -0.076 0.000 1.213 260 W CA 1.858 59.096 57.345 -0.178 0.000 1.274 260 W CB -0.145 29.159 29.460 -0.259 0.000 1.148 260 W HN 0.234 nan 8.180 nan 0.000 0.498 261 E N -0.601 119.646 120.200 0.077 0.000 2.150 261 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 261 E C 2.429 178.972 176.600 -0.094 0.000 0.985 261 E CA 1.156 57.567 56.400 0.018 0.000 0.814 261 E CB -0.734 29.033 29.700 0.112 0.000 0.752 261 E HN 0.316 nan 8.360 nan 0.000 0.466 262 G N 0.750 109.499 108.800 -0.087 0.000 2.402 262 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 262 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 262 G C 1.688 176.510 174.900 -0.130 0.000 1.162 262 G CA 0.804 45.861 45.100 -0.073 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.403 118.751 119.300 -0.243 0.000 2.453 263 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 263 C C 2.980 177.777 174.990 -0.321 0.000 1.262 263 C CA 0.549 59.398 59.018 -0.282 0.000 1.718 263 C CB -1.193 26.324 27.740 -0.373 0.000 2.031 263 C HN 0.582 nan 8.230 nan 0.000 0.480 264 C N 0.995 119.992 119.300 -0.505 0.000 2.409 264 C HA -0.124 4.336 4.460 -0.000 0.000 0.284 264 C C 2.952 177.843 174.990 -0.166 0.000 1.354 264 C CA 1.517 60.290 59.018 -0.410 0.000 1.787 264 C CB -1.599 25.845 27.740 -0.493 0.000 1.900 264 C HN 0.668 nan 8.230 nan 0.000 0.520 265 R N -0.379 120.051 120.500 -0.118 0.000 2.080 265 R HA -0.015 4.325 4.340 -0.000 0.000 0.222 265 R C 2.084 178.383 176.300 -0.002 0.000 1.107 265 R CA 1.189 57.270 56.100 -0.032 0.000 0.980 265 R CB -0.503 29.797 30.300 -0.001 0.000 0.879 265 R HN 0.449 nan 8.270 nan 0.000 0.439 266 L N 0.751 121.971 121.223 -0.006 0.000 2.201 266 L HA 0.039 4.379 4.340 -0.000 0.000 0.212 266 L C -0.182 176.704 176.870 0.027 0.000 1.105 266 L CA 1.670 56.539 54.840 0.048 0.000 0.775 266 L CB 0.199 42.265 42.059 0.013 0.000 0.913 266 L HN 0.116 nan 8.230 nan 0.000 0.440 267 E N -1.241 118.943 120.200 -0.027 0.000 2.908 267 E HA 0.216 4.566 4.350 -0.000 0.000 0.291 267 E C -2.100 174.491 176.600 -0.014 0.000 1.154 267 E CA -1.556 54.837 56.400 -0.013 0.000 0.784 267 E CB 1.241 30.930 29.700 -0.018 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 1.397 178.732 177.300 0.059 0.000 1.142 268 P CA 1.448 64.556 63.100 0.013 0.000 0.788 268 P CB 0.144 31.848 31.700 0.008 0.000 0.767 269 T N -3.737 110.886 114.554 0.115 0.000 2.995 269 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 269 T C 1.715 176.615 174.700 0.333 0.000 1.091 269 T CA 0.550 62.767 62.100 0.196 0.000 1.128 269 T CB -1.200 67.842 68.868 0.290 0.000 0.891 269 T HN 0.052 nan 8.240 nan 0.000 0.492 270 L N 1.441 122.798 121.223 0.224 0.000 2.349 270 L HA -0.101 4.239 4.340 -0.000 0.000 0.220 270 L C 2.797 179.831 176.870 0.273 0.000 1.130 270 L CA 1.569 56.507 54.840 0.162 0.000 0.791 270 L CB -0.647 41.288 42.059 -0.207 0.000 0.918 270 L HN 0.524 nan 8.230 nan 0.000 0.444 271 K N -0.371 120.164 120.400 0.226 0.000 2.293 271 K HA -0.228 4.092 4.320 -0.000 0.000 0.204 271 K C 0.500 177.262 176.600 0.270 0.000 1.045 271 K CA 1.966 58.406 56.287 0.255 0.000 0.933 271 K CB -0.122 32.465 32.500 0.146 0.000 0.736 271 K HN 0.382 nan 8.250 nan 0.000 0.463 272 D N 0.198 120.773 120.400 0.291 0.000 2.503 272 D HA 0.163 4.803 4.640 -0.000 0.000 0.218 272 D C -0.397 176.127 176.300 0.374 0.000 1.183 272 D CA -0.059 54.096 54.000 0.258 0.000 0.827 272 D CB 0.938 41.816 40.800 0.130 0.000 1.034 272 D HN 0.342 nan 8.370 nan 0.000 0.510 273 A N 1.263 124.354 122.820 0.453 0.000 2.440 273 A HA 0.198 4.518 4.320 -0.000 0.000 0.251 273 A C 0.463 178.217 177.584 0.284 0.000 1.089 273 A CA 0.034 52.294 52.037 0.373 0.000 0.779 273 A CB 0.506 19.670 19.000 0.274 0.000 1.022 273 A HN -0.076 nan 8.150 nan 0.000 0.492 274 K N 2.138 122.653 120.400 0.192 0.000 2.234 274 K HA 0.356 4.676 4.320 -0.000 0.000 0.282 274 K C -0.683 175.983 176.600 0.109 0.000 1.039 274 K CA 0.040 56.398 56.287 0.120 0.000 0.928 274 K CB 1.118 33.675 32.500 0.095 0.000 1.039 274 K HN 0.619 nan 8.250 nan 0.000 0.470 275 I N 3.669 124.277 120.570 0.064 0.000 2.416 275 I HA -0.067 4.103 4.170 -0.000 0.000 0.288 275 I C 1.345 177.498 176.117 0.060 0.000 1.051 275 I CA -0.013 61.330 61.300 0.072 0.000 1.375 275 I CB 1.209 39.213 38.000 0.007 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.892 123.855 119.914 0.082 0.000 3.644 276 V HA 0.574 4.694 4.120 -0.000 0.000 0.267 276 V C 0.529 176.671 176.094 0.080 0.000 1.277 276 V CA 0.725 63.069 62.300 0.073 0.000 1.096 276 V CB 0.170 32.040 31.823 0.078 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.424 108.433 108.800 0.095 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 -1.891 172.960 174.900 -0.082 0.000 1.509 277 G CA -0.650 44.441 45.100 -0.015 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.566 119.334 120.200 -0.500 0.000 2.317 278 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 278 E C -1.671 174.482 176.600 -0.745 0.000 0.885 278 E CA -0.680 55.540 56.400 -0.301 0.000 0.760 278 E CB 2.903 32.556 29.700 -0.077 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.544 119.762 120.300 0.010 0.000 2.597 279 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 279 Y C 0.013 175.891 175.900 -0.035 0.000 1.097 279 Y CA -0.858 57.233 58.100 -0.014 0.000 1.037 279 Y CB 2.369 40.815 38.460 -0.023 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.976 113.621 114.554 0.072 0.000 2.900 280 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 280 T C -0.538 174.038 174.700 -0.206 0.000 1.044 280 T CA -0.479 61.583 62.100 -0.063 0.000 0.995 280 T CB 1.937 70.751 68.868 -0.090 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.062 109.649 108.800 -0.354 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 -1.872 172.631 174.900 -0.661 0.000 1.423 281 G CA -0.870 43.934 45.100 -0.494 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.191 121.040 119.950 -0.168 0.000 2.361 282 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 282 F C 1.135 176.701 175.800 -0.390 0.000 1.120 282 F CA -0.888 56.892 58.000 -0.366 0.000 1.102 282 F CB 1.368 40.034 39.000 -0.557 0.000 1.183 282 F HN 0.077 nan 8.300 nan 0.000 0.476 283 R N 4.677 125.023 120.500 -0.257 0.000 2.401 283 R HA 0.178 4.518 4.340 -0.000 0.000 0.299 283 R C -2.313 173.840 176.300 -0.245 0.000 1.064 283 R CA -1.533 54.398 56.100 -0.282 0.000 1.000 283 R CB 0.121 30.157 30.300 -0.441 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 -0.331 176.920 177.300 -0.080 0.000 1.601 284 P CA 0.016 63.029 63.100 -0.144 0.000 1.161 284 P CB 0.375 32.040 31.700 -0.060 0.000 1.730 285 V N 5.072 124.945 119.914 -0.068 0.000 2.614 285 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 285 V C 0.932 177.061 176.094 0.057 0.000 1.049 285 V CA 0.247 62.565 62.300 0.031 0.000 1.038 285 V CB 0.256 32.122 31.823 0.072 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.792 124.346 120.500 0.089 0.000 2.604 286 R HA 0.311 4.651 4.340 -0.000 0.000 0.261 286 R C -2.362 174.004 176.300 0.111 0.000 1.080 286 R CA -1.063 55.087 56.100 0.083 0.000 0.917 286 R CB 2.152 32.486 30.300 0.057 0.000 1.252 286 R HN 0.421 nan 8.270 nan 0.000 0.456 287 P HA -0.137 nan 4.420 nan 0.000 0.217 287 P C -0.867 176.501 177.300 0.113 0.000 1.148 287 P CA 1.245 64.401 63.100 0.094 0.000 0.828 287 P CB 0.289 32.022 31.700 0.056 0.000 0.783 288 Q N -2.314 117.539 119.800 0.088 0.000 2.386 288 Q HA 0.377 4.717 4.340 -0.000 0.000 0.274 288 Q C -1.302 174.726 176.000 0.047 0.000 1.011 288 Q CA -0.871 54.991 55.803 0.099 0.000 0.867 288 Q CB 2.072 30.845 28.738 0.058 0.000 1.409 288 Q HN -0.343 nan 8.270 nan 0.000 0.395 289 V N 1.801 121.761 119.914 0.078 0.000 2.788 289 V HA -0.010 4.110 4.120 -0.000 0.000 0.307 289 V C 0.334 176.331 176.094 -0.161 0.000 1.069 289 V CA 0.473 62.716 62.300 -0.095 0.000 1.173 289 V CB 0.555 32.384 31.823 0.009 0.000 0.925 289 V HN 0.609 nan 8.190 nan 0.000 0.492 290 R N 4.573 124.820 120.500 -0.422 0.000 2.204 290 R HA 0.508 4.848 4.340 -0.000 0.000 0.341 290 R C -1.254 174.870 176.300 -0.293 0.000 1.035 290 R CA -0.616 55.219 56.100 -0.442 0.000 0.887 290 R CB 0.522 30.296 30.300 -0.877 0.000 1.114 290 R HN 0.475 nan 8.270 nan 0.000 0.473 291 L N 5.376 126.553 121.223 -0.077 0.000 2.529 291 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 291 L C -1.558 175.349 176.870 0.062 0.000 0.997 291 L CA -0.222 54.614 54.840 -0.007 0.000 0.885 291 L CB 1.095 43.122 42.059 -0.053 0.000 1.185 291 L HN 0.859 nan 8.230 nan 0.000 0.442 292 E N 3.183 123.430 120.200 0.079 0.000 2.396 292 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 292 E C -1.592 175.065 176.600 0.096 0.000 1.065 292 E CA -1.072 55.380 56.400 0.087 0.000 0.831 292 E CB 1.637 31.386 29.700 0.081 0.000 1.272 292 E HN 0.545 nan 8.360 nan 0.000 0.443 293 R N 0.723 121.253 120.500 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 0.021 0.000 1.074 293 R CA -0.125 55.977 56.100 0.003 0.000 1.140 293 R CB 1.071 31.363 30.300 -0.013 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.184 122.363 120.200 -0.035 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 -0.076 0.000 0.907 294 E CA -0.481 55.911 56.400 -0.012 0.000 0.792 294 E CB 1.333 31.095 29.700 0.103 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.871 123.631 119.800 -0.067 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 -0.125 0.000 0.957 295 Q CA -0.083 55.665 55.803 -0.091 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 3.554 124.680 121.223 -0.161 0.000 2.313 296 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 296 L C -0.270 176.337 176.870 -0.438 0.000 1.013 296 L CA -0.581 54.075 54.840 -0.306 0.000 0.816 296 L CB 1.508 43.446 42.059 -0.201 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 0.592 4.932 4.340 -0.000 0.000 0.305 297 R C -1.576 174.302 176.300 -0.703 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 1.761 121.722 119.950 0.019 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 -0.306 57.708 58.000 0.023 0.000 1.093 298 F CB 1.655 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 1.881 110.757 108.800 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 1.251 176.179 174.900 0.047 0.000 1.210 299 G CA 0.783 45.929 45.100 0.077 0.000 0.972 299 G HN 0.694 nan 8.290 nan 0.000 0.567 300 S N 0.188 115.921 115.700 0.054 0.000 2.524 300 S HA 0.423 4.893 4.470 -0.000 0.000 0.215 300 S C 1.127 175.753 174.600 0.043 0.000 0.986 300 S CA 1.305 59.526 58.200 0.035 0.000 0.911 300 S CB -0.211 63.006 63.200 0.028 0.000 0.805 300 S HN 1.390 nan 8.310 nan 0.000 0.501 301 S N 2.603 118.351 115.700 0.081 0.000 2.455 301 S HA 0.300 4.770 4.470 -0.000 0.000 0.278 301 S C -0.468 174.175 174.600 0.072 0.000 1.216 301 S CA -0.451 57.811 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 3.856 122.577 118.700 0.035 0.000 2.949 302 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 302 N C -0.502 175.013 175.510 0.008 0.000 1.113 302 N CA -0.174 52.876 53.050 -0.000 0.000 0.980 302 N CB 1.170 39.646 38.487 -0.019 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.237 113.338 114.554 0.035 0.000 2.795 303 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 303 T C 0.129 174.819 174.700 -0.017 0.000 0.980 303 T CA -0.809 61.313 62.100 0.036 0.000 1.012 303 T CB 1.725 70.659 68.868 0.111 0.000 0.936 303 T HN 0.036 nan 8.240 nan 0.000 0.457 304 E N 2.150 122.322 120.200 -0.046 0.000 2.319 304 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 304 E C -0.657 175.874 176.600 -0.114 0.000 1.050 304 E CA -0.659 55.690 56.400 -0.084 0.000 0.878 304 E CB 2.051 31.697 29.700 -0.091 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.647 123.451 119.914 -0.183 0.000 2.623 305 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 305 V C -0.282 175.606 176.094 -0.344 0.000 1.054 305 V CA -0.627 61.481 62.300 -0.321 0.000 0.882 305 V CB 1.669 33.171 31.823 -0.536 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.139 124.535 120.570 -0.289 0.000 2.406 306 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 306 I C -0.472 175.515 176.117 -0.216 0.000 0.999 306 I CA -0.584 60.601 61.300 -0.192 0.000 1.124 306 I CB 1.533 39.499 38.000 -0.057 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.447 123.529 119.070 0.020 0.000 2.472 307 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 307 H C -0.178 175.171 175.328 0.035 0.000 1.136 307 H CA -0.471 55.628 56.048 0.086 0.000 1.264 307 H CB 1.049 30.868 29.762 0.094 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.237 121.083 118.700 0.243 0.000 2.793 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 308 N C -2.037 173.665 175.510 0.321 0.000 1.308 308 N CA -0.579 52.565 53.050 0.157 0.000 0.781 308 N CB 0.264 38.829 38.487 0.131 0.000 1.439 308 N HN 0.622 nan 8.380 nan 0.000 0.562 309 Y N -0.687 119.632 120.300 0.032 0.000 2.713 309 Y HA 0.663 5.213 4.550 -0.000 0.000 0.335 309 Y C 0.606 176.336 175.900 -0.282 0.000 1.222 309 Y CA -0.647 57.446 58.100 -0.012 0.000 1.061 309 Y CB 0.787 39.305 38.460 0.097 0.000 1.314 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 0.790 109.625 108.800 0.059 0.000 2.130 310 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 310 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 310 G C -0.168 174.564 174.900 -0.280 0.000 0.999 310 G CA 0.260 45.320 45.100 -0.066 0.000 0.686 310 G HN 1.096 nan 8.290 nan 0.000 0.515 311 H N 0.344 119.311 119.070 -0.171 0.000 2.562 311 H HA 0.394 4.950 4.556 -0.000 0.000 0.272 311 H C 2.229 176.977 175.328 -0.967 0.000 1.019 311 H CA 1.402 57.129 56.048 -0.536 0.000 1.160 311 H CB -0.014 29.552 29.762 -0.327 0.000 1.334 311 H HN 1.277 nan 8.280 nan 0.000 0.611 312 G N 0.491 109.055 108.800 -0.394 0.000 2.594 312 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.297 312 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.297 312 G C 1.331 176.072 174.900 -0.265 0.000 1.273 312 G CA 0.116 45.064 45.100 -0.254 0.000 0.974 312 G HN 0.574 nan 8.290 nan 0.000 0.552 313 G N -0.536 108.206 108.800 -0.096 0.000 3.327 313 G HA2 0.456 4.416 3.960 -0.000 0.000 0.240 313 G HA3 0.456 4.416 3.960 -0.000 0.000 0.240 313 G C 0.516 175.425 174.900 0.015 0.000 1.222 313 G CA 1.262 46.346 45.100 -0.026 0.000 0.871 313 G HN 1.495 nan 8.290 nan 0.000 0.525 314 Y N -3.347 116.883 120.300 -0.116 0.000 2.712 314 Y HA 0.478 5.028 4.550 -0.000 0.000 0.250 314 Y C 1.394 177.255 175.900 -0.066 0.000 1.101 314 Y CA -1.184 56.805 58.100 -0.185 0.000 1.118 314 Y CB -0.040 38.195 38.460 -0.376 0.000 1.203 314 Y HN -0.080 nan 8.280 nan 0.000 0.587 315 G N 1.596 110.336 108.800 -0.101 0.000 2.414 315 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 315 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 315 G C 1.361 176.290 174.900 0.048 0.000 1.188 315 G CA 1.267 46.326 45.100 -0.068 0.000 0.783 315 G HN 0.444 nan 8.290 nan 0.000 0.537 316 L N 0.416 121.671 121.223 0.052 0.000 2.017 316 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 316 L C 3.192 180.230 176.870 0.280 0.000 1.073 316 L CA 1.637 56.550 54.840 0.122 0.000 0.745 316 L CB -0.833 41.250 42.059 0.040 0.000 0.894 316 L HN 0.168 nan 8.230 nan 0.000 0.432 317 T N -0.515 114.085 114.554 0.077 0.000 2.822 317 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 317 T C 1.625 176.354 174.700 0.049 0.000 1.064 317 T CA 1.489 63.499 62.100 -0.149 0.000 1.131 317 T CB -0.026 68.502 68.868 -0.567 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.286 120.983 120.570 0.211 0.000 4.338 318 I HA 0.079 4.248 4.170 -0.000 0.000 0.329 318 I C 2.185 178.422 176.117 0.200 0.000 1.378 318 I CA -0.152 61.315 61.300 0.278 0.000 1.170 318 I CB 0.134 38.372 38.000 0.397 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.761 119.905 119.070 0.123 0.000 2.325 319 H HA -0.347 4.209 4.556 -0.000 0.000 0.293 319 H C 1.849 177.230 175.328 0.088 0.000 1.106 319 H CA 2.242 58.322 56.048 0.053 0.000 1.247 319 H CB -1.205 28.648 29.762 0.152 0.000 1.359 319 H HN 0.609 nan 8.280 nan 0.000 0.488 320 W N 2.914 123.770 121.300 -0.739 0.000 2.363 320 W HA -0.107 4.553 4.660 -0.000 0.000 0.296 320 W C 2.603 178.961 176.519 -0.270 0.000 1.212 320 W CA 1.662 58.680 57.345 -0.545 0.000 1.260 320 W CB -0.408 28.650 29.460 -0.671 0.000 1.131 320 W HN 0.410 nan 8.180 nan 0.000 0.530 321 G N 0.517 109.272 108.800 -0.075 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 1.507 176.025 174.900 -0.636 0.000 1.200 321 G CA 1.726 46.755 45.100 -0.118 0.000 0.782 321 G HN 0.319 nan 8.290 nan 0.000 0.554 322 C N 1.154 119.966 119.300 -0.814 0.000 2.401 322 C HA 0.035 4.495 4.460 -0.000 0.000 0.276 322 C C 3.555 178.222 174.990 -0.539 0.000 1.233 322 C CA 0.958 59.442 59.018 -0.889 0.000 1.753 322 C CB -1.218 26.235 27.740 -0.478 0.000 2.029 322 C HN 0.587 nan 8.230 nan 0.000 0.478 323 A N 0.433 122.964 122.820 -0.481 0.000 1.883 323 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 323 A C 2.148 179.431 177.584 -0.502 0.000 1.186 323 A CA 1.647 53.393 52.037 -0.485 0.000 0.624 323 A CB -0.667 17.943 19.000 -0.649 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.002 119.859 121.223 -0.603 0.000 2.042 324 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 324 L C 2.706 179.463 176.870 -0.188 0.000 1.076 324 L CA 1.861 56.469 54.840 -0.386 0.000 0.749 324 L CB -0.558 41.333 42.059 -0.282 0.000 0.893 324 L HN 0.485 nan 8.230 nan 0.000 0.432 325 E N 0.333 120.406 120.200 -0.211 0.000 2.038 325 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 325 E C 2.103 178.668 176.600 -0.058 0.000 1.000 325 E CA 1.634 57.983 56.400 -0.084 0.000 0.803 325 E CB -0.325 29.272 29.700 -0.172 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.901 120.741 119.914 -0.124 0.000 2.392 326 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 326 V C 2.336 178.437 176.094 0.011 0.000 1.059 326 V CA 1.844 64.110 62.300 -0.057 0.000 1.051 326 V CB -1.038 30.729 31.823 -0.094 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.004 122.807 122.820 -0.016 0.000 1.865 327 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 327 A C 2.334 180.048 177.584 0.216 0.000 1.191 327 A CA 2.405 54.507 52.037 0.108 0.000 0.623 327 A CB -0.582 18.454 19.000 0.061 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.133 120.348 120.400 0.136 0.000 2.020 328 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 328 K C 1.958 178.625 176.600 0.111 0.000 1.050 328 K CA 1.952 58.322 56.287 0.139 0.000 0.929 328 K CB -0.468 32.094 32.500 0.103 0.000 0.714 328 K HN 0.490 nan 8.250 nan 0.000 0.443 329 L N -0.030 121.242 121.223 0.081 0.000 2.012 329 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 329 L C 2.597 179.480 176.870 0.022 0.000 1.073 329 L CA 1.469 56.336 54.840 0.044 0.000 0.748 329 L CB -0.752 41.328 42.059 0.036 0.000 0.891 329 L HN 0.226 nan 8.230 nan 0.000 0.431 330 F N 1.373 121.265 119.950 -0.097 0.000 2.236 330 F HA -0.158 4.369 4.527 -0.000 0.000 0.302 330 F C 2.087 177.715 175.800 -0.287 0.000 1.073 330 F CA 1.316 59.204 58.000 -0.188 0.000 1.336 330 F CB -0.391 38.474 39.000 -0.224 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.282 109.018 108.800 -0.105 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 1.721 176.512 174.900 -0.181 0.000 1.188 331 G CA 0.689 45.699 45.100 -0.150 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.009 120.353 120.400 -0.092 0.000 2.074 332 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 332 K C 2.548 179.048 176.600 -0.166 0.000 1.048 332 K CA 1.163 57.397 56.287 -0.089 0.000 0.926 332 K CB -0.462 32.010 32.500 -0.047 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.018 121.782 119.914 -0.250 0.000 2.287 333 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 333 V C 2.265 178.141 176.094 -0.363 0.000 1.053 333 V CA 1.643 63.763 62.300 -0.301 0.000 1.027 333 V CB -0.355 31.241 31.823 -0.378 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.258 121.157 121.223 -0.540 0.000 2.083 334 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 334 L C 2.722 179.467 176.870 -0.208 0.000 1.083 334 L CA 2.219 56.805 54.840 -0.424 0.000 0.752 334 L CB -0.795 40.975 42.059 -0.481 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.437 120.546 120.200 -0.152 0.000 2.110 335 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 335 E C 1.644 178.200 176.600 -0.073 0.000 0.988 335 E CA 1.330 57.684 56.400 -0.076 0.000 0.804 335 E CB -0.348 29.333 29.700 -0.032 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.745 120.890 120.200 -0.092 0.000 2.265 336 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 336 E C 2.087 178.642 176.600 -0.075 0.000 0.996 336 E CA 0.763 57.117 56.400 -0.076 0.000 0.832 336 E CB -0.178 29.472 29.700 -0.083 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.900 121.343 120.500 -0.095 0.000 2.317 337 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 337 R C -0.074 176.190 176.300 -0.059 0.000 0.914 337 R CA 0.268 56.319 56.100 -0.081 0.000 1.060 337 R CB 0.116 30.351 30.300 -0.108 0.000 1.015 337 R HN -0.013 nan 8.270 nan 0.000 0.498 338 N N 0.666 119.334 118.700 -0.053 0.000 2.741 338 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 338 N C -0.569 174.924 175.510 -0.029 0.000 1.115 338 N CA 1.458 54.488 53.050 -0.033 0.000 0.724 338 N CB -1.426 37.046 38.487 -0.025 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.197 121.223 -0.043 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 339 L CB 0.000 42.061 42.059 0.003 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502