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 1so5_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPMLQVALDN QTMDSAYETT RLIAEEVDII EVGTILCVGE GVRAVRDLKA DATA SEQUENCE LYPHKIVLAD AKIADAGKIL SRMCFEANAD WVTVICCADI NTAKGALDVA DATA SEQUENCE KEFNGDVQIQ LTGYWTWEQA QQWRDAGIGQ VVYHRSRDAQ AAGVAWGEAD DATA SEQUENCE ITAIKRLSDM GFKVTVTGGL ALEDLPLFKG IPIHVFIAGR SIRDAASPVE DATA SEQUENCE AARQFKRSIA ELW 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.805 176.870 -0.109 0.000 1.165 3 L CA 0.000 54.848 54.840 0.013 0.000 0.813 3 L CB 0.000 42.088 42.059 0.049 0.000 0.961 4 P HA 0.182 nan 4.420 nan 0.000 0.262 4 P C -0.522 176.668 177.300 -0.183 0.000 1.182 4 P CA 0.345 63.237 63.100 -0.347 0.000 0.761 4 P CB 0.415 31.763 31.700 -0.587 0.000 0.795 5 M N 2.202 121.679 119.600 -0.204 0.000 2.202 5 M HA 0.258 4.738 4.480 0.000 0.000 0.316 5 M C 0.099 176.338 176.300 -0.102 0.000 1.138 5 M CA -0.503 54.709 55.300 -0.146 0.000 1.151 5 M CB 0.373 32.860 32.600 -0.187 0.000 1.422 5 M HN 0.182 nan 8.290 nan 0.000 0.471 6 L N 1.925 123.097 121.223 -0.085 0.000 2.313 6 L HA 0.401 4.742 4.340 0.000 0.000 0.283 6 L C -0.833 175.960 176.870 -0.128 0.000 1.013 6 L CA 0.028 54.815 54.840 -0.088 0.000 0.816 6 L CB 1.548 43.564 42.059 -0.072 0.000 1.236 6 L HN 0.682 nan 8.230 nan 0.000 0.419 7 Q N 3.689 123.405 119.800 -0.141 0.000 2.340 7 Q HA 0.577 4.917 4.340 0.000 0.000 0.268 7 Q C -1.865 174.036 176.000 -0.164 0.000 1.031 7 Q CA -0.705 55.012 55.803 -0.143 0.000 0.804 7 Q CB 2.364 31.039 28.738 -0.104 0.000 1.286 7 Q HN 0.614 nan 8.270 nan 0.000 0.448 8 V N 3.252 123.070 119.914 -0.160 0.000 2.407 8 V HA 0.747 4.867 4.120 0.000 0.000 0.278 8 V C -0.686 175.333 176.094 -0.125 0.000 1.037 8 V CA -0.260 61.950 62.300 -0.150 0.000 0.900 8 V CB 1.148 32.886 31.823 -0.142 0.000 0.983 8 V HN 0.896 nan 8.190 nan 0.000 0.459 9 A N 7.510 130.264 122.820 -0.109 0.000 2.302 9 A HA 0.604 4.925 4.320 0.000 0.000 0.295 9 A C -0.197 177.340 177.584 -0.079 0.000 1.235 9 A CA -0.443 51.539 52.037 -0.093 0.000 0.876 9 A CB 0.025 18.973 19.000 -0.087 0.000 1.133 9 A HN 0.905 nan 8.150 nan 0.000 0.533 10 L N 3.461 124.637 121.223 -0.078 0.000 2.387 10 L HA 0.184 4.525 4.340 0.000 0.000 0.267 10 L C -0.406 176.423 176.870 -0.067 0.000 1.197 10 L CA -0.270 54.529 54.840 -0.069 0.000 1.070 10 L CB 0.047 42.065 42.059 -0.069 0.000 1.349 10 L HN 0.568 nan 8.230 nan 0.000 0.422 11 D N 2.460 122.826 120.400 -0.057 0.000 2.741 11 D HA 0.176 4.816 4.640 0.000 0.000 0.233 11 D C -0.140 176.133 176.300 -0.046 0.000 1.160 11 D CA 0.200 54.171 54.000 -0.049 0.000 1.003 11 D CB 0.319 41.097 40.800 -0.037 0.000 1.064 11 D HN 0.443 nan 8.370 nan 0.000 0.503 12 N N 0.474 119.139 118.700 -0.059 0.000 2.335 12 N HA 0.160 4.900 4.740 0.000 0.000 0.304 12 N C 0.948 176.418 175.510 -0.067 0.000 1.135 12 N CA -0.470 52.542 53.050 -0.063 0.000 0.817 12 N CB 2.155 40.592 38.487 -0.084 0.000 1.294 12 N HN 0.111 nan 8.380 nan 0.000 0.497 13 Q N -0.321 119.444 119.800 -0.059 0.000 2.331 13 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 13 Q C 0.244 176.203 176.000 -0.069 0.000 0.944 13 Q CA 0.789 56.559 55.803 -0.056 0.000 0.892 13 Q CB 0.359 29.073 28.738 -0.041 0.000 0.983 13 Q HN 0.702 nan 8.270 nan 0.000 0.482 14 T N -3.808 110.692 114.554 -0.089 0.000 2.896 14 T HA 0.328 4.678 4.350 0.000 0.000 0.297 14 T C 0.780 175.366 174.700 -0.190 0.000 1.108 14 T CA -0.835 61.199 62.100 -0.109 0.000 1.004 14 T CB 1.320 70.139 68.868 -0.081 0.000 1.159 14 T HN -0.242 nan 8.240 nan 0.000 0.499 15 M N 1.848 121.299 119.600 -0.247 0.000 2.159 15 M HA -0.052 4.428 4.480 0.000 0.000 0.263 15 M C 2.020 177.894 176.300 -0.710 0.000 1.063 15 M CA 1.717 56.696 55.300 -0.535 0.000 1.110 15 M CB -1.422 30.893 32.600 -0.475 0.000 1.374 15 M HN 0.917 nan 8.290 nan 0.000 0.411 16 D N -1.054 119.165 120.400 -0.301 0.000 2.144 16 D HA -0.128 4.512 4.640 0.000 0.000 0.199 16 D C 1.981 178.232 176.300 -0.082 0.000 0.984 16 D CA 1.638 55.576 54.000 -0.102 0.000 0.834 16 D CB -0.575 40.235 40.800 0.016 0.000 0.955 16 D HN 0.311 nan 8.370 nan 0.000 0.465 17 S N 0.514 116.148 115.700 -0.110 0.000 2.356 17 S HA -0.087 4.384 4.470 0.000 0.000 0.223 17 S C 2.238 176.788 174.600 -0.084 0.000 1.032 17 S CA 1.672 59.829 58.200 -0.072 0.000 1.005 17 S CB -0.504 62.655 63.200 -0.068 0.000 0.867 17 S HN 0.435 nan 8.310 nan 0.000 0.449 18 A N 0.276 122.990 122.820 -0.175 0.000 1.940 18 A HA -0.061 4.259 4.320 0.000 0.000 0.219 18 A C 1.945 179.519 177.584 -0.017 0.000 1.176 18 A CA 1.729 53.677 52.037 -0.148 0.000 0.631 18 A CB -1.067 17.786 19.000 -0.245 0.000 0.814 18 A HN 0.696 nan 8.150 nan 0.000 0.446 19 Y N 0.208 120.524 120.300 0.026 0.000 2.373 19 Y HA -0.059 4.492 4.550 0.000 0.000 0.293 19 Y C 2.224 178.144 175.900 0.033 0.000 1.129 19 Y CA 0.659 58.787 58.100 0.046 0.000 1.226 19 Y CB -0.813 37.674 38.460 0.044 0.000 1.000 19 Y HN 0.481 nan 8.280 nan 0.000 0.549 20 E N -0.725 119.564 120.200 0.148 0.000 2.160 20 E HA -0.173 4.178 4.350 0.000 0.000 0.195 20 E C 1.822 178.462 176.600 0.066 0.000 0.991 20 E CA 1.806 58.258 56.400 0.087 0.000 0.810 20 E CB -0.093 29.636 29.700 0.047 0.000 0.742 20 E HN 0.381 nan 8.360 nan 0.000 0.466 21 T N -0.274 114.314 114.554 0.056 0.000 2.866 21 T HA -0.102 4.249 4.350 0.000 0.000 0.250 21 T C 2.195 176.910 174.700 0.026 0.000 1.033 21 T CA 1.561 63.677 62.100 0.027 0.000 1.145 21 T CB -0.318 68.549 68.868 -0.001 0.000 0.866 21 T HN 0.374 nan 8.240 nan 0.000 0.434 22 T N 2.402 116.993 114.554 0.061 0.000 2.833 22 T HA -0.180 4.170 4.350 0.000 0.000 0.269 22 T C 1.971 176.704 174.700 0.055 0.000 1.054 22 T CA 1.181 63.290 62.100 0.015 0.000 1.135 22 T CB -0.484 68.442 68.868 0.097 0.000 0.869 22 T HN 0.550 nan 8.240 nan 0.000 0.466 23 R N 1.138 121.707 120.500 0.116 0.000 2.237 23 R HA 0.132 4.472 4.340 0.000 0.000 0.219 23 R C 2.117 178.449 176.300 0.055 0.000 1.080 23 R CA 1.004 57.162 56.100 0.098 0.000 0.995 23 R CB -0.690 29.662 30.300 0.087 0.000 0.875 23 R HN 0.409 nan 8.270 nan 0.000 0.462 24 L N 0.514 121.758 121.223 0.035 0.000 2.221 24 L HA 0.129 4.469 4.340 0.000 0.000 0.202 24 L C 1.535 178.405 176.870 -0.001 0.000 1.074 24 L CA 0.392 55.243 54.840 0.019 0.000 0.795 24 L CB 0.027 42.097 42.059 0.018 0.000 0.960 24 L HN 0.266 nan 8.230 nan 0.000 0.458 25 I N -4.317 116.235 120.570 -0.029 0.000 4.225 25 I HA 0.410 4.580 4.170 0.000 0.000 0.327 25 I C 1.819 177.865 176.117 -0.118 0.000 1.422 25 I CA -0.232 61.035 61.300 -0.055 0.000 1.150 25 I CB -0.566 37.407 38.000 -0.045 0.000 1.192 25 I HN -0.102 nan 8.210 nan 0.000 0.440 26 A N 1.120 123.830 122.820 -0.184 0.000 1.917 26 A HA -0.119 4.201 4.320 0.000 0.000 0.219 26 A C 1.956 179.404 177.584 -0.227 0.000 1.182 26 A CA 1.880 53.688 52.037 -0.381 0.000 0.633 26 A CB -0.473 18.073 19.000 -0.757 0.000 0.819 26 A HN 0.469 nan 8.150 nan 0.000 0.448 27 E N -0.031 120.119 120.200 -0.084 0.000 2.489 27 E HA -0.014 4.337 4.350 0.000 0.000 0.193 27 E C 0.829 177.415 176.600 -0.023 0.000 1.057 27 E CA 0.261 56.656 56.400 -0.009 0.000 0.866 27 E CB 0.025 29.756 29.700 0.052 0.000 0.916 27 E HN 0.648 nan 8.360 nan 0.000 0.500 28 E N 0.441 120.613 120.200 -0.047 0.000 2.474 28 E HA 0.059 4.409 4.350 0.000 0.000 0.195 28 E C 0.963 177.534 176.600 -0.047 0.000 1.039 28 E CA 0.023 56.405 56.400 -0.030 0.000 0.881 28 E CB 0.865 30.555 29.700 -0.017 0.000 0.970 28 E HN 0.095 nan 8.360 nan 0.000 0.486 29 V N -2.504 117.357 119.914 -0.088 0.000 3.141 29 V HA 0.421 4.541 4.120 0.000 0.000 0.312 29 V C 0.278 176.294 176.094 -0.129 0.000 1.157 29 V CA -0.830 61.405 62.300 -0.109 0.000 1.041 29 V CB 2.286 34.023 31.823 -0.144 0.000 1.071 29 V HN -0.278 nan 8.190 nan 0.000 0.441 30 D N 0.527 120.846 120.400 -0.136 0.000 2.324 30 D HA 0.317 4.957 4.640 0.000 0.000 0.212 30 D C 0.299 176.470 176.300 -0.214 0.000 0.984 30 D CA 1.236 55.144 54.000 -0.153 0.000 0.885 30 D CB 0.951 41.673 40.800 -0.131 0.000 0.996 30 D HN 0.547 nan 8.370 nan 0.000 0.505 31 I N 1.221 121.659 120.570 -0.220 0.000 2.533 31 I HA 0.293 4.463 4.170 0.000 0.000 0.290 31 I C -0.596 175.385 176.117 -0.228 0.000 1.056 31 I CA -0.626 60.515 61.300 -0.265 0.000 1.057 31 I CB 3.005 40.846 38.000 -0.265 0.000 1.240 31 I HN -0.327 nan 8.210 nan 0.000 0.423 32 I N 5.234 125.664 120.570 -0.234 0.000 2.330 32 I HA 0.270 4.440 4.170 0.000 0.000 0.289 32 I C 0.053 176.081 176.117 -0.148 0.000 1.001 32 I CA -0.373 60.812 61.300 -0.191 0.000 1.193 32 I CB 1.376 39.257 38.000 -0.199 0.000 1.345 32 I HN 0.639 nan 8.210 nan 0.000 0.461 33 E N 6.835 126.962 120.200 -0.122 0.000 2.174 33 E HA 0.322 4.672 4.350 0.000 0.000 0.282 33 E C -1.225 175.324 176.600 -0.085 0.000 0.992 33 E CA -0.676 55.665 56.400 -0.098 0.000 0.803 33 E CB 1.662 31.309 29.700 -0.089 0.000 1.090 33 E HN 0.355 nan 8.360 nan 0.000 0.396 34 V N 4.956 124.822 119.914 -0.080 0.000 2.370 34 V HA 0.231 4.351 4.120 0.000 0.000 0.257 34 V C 1.031 177.076 176.094 -0.081 0.000 1.064 34 V CA -0.044 62.212 62.300 -0.075 0.000 0.975 34 V CB 0.412 32.191 31.823 -0.074 0.000 1.067 34 V HN 0.771 nan 8.190 nan 0.000 0.485 35 G N 3.715 112.468 108.800 -0.079 0.000 2.614 35 G HA2 0.193 4.153 3.960 0.000 0.000 0.239 35 G HA3 0.193 4.153 3.960 0.000 0.000 0.239 35 G C 1.071 175.926 174.900 -0.075 0.000 1.240 35 G CA 0.201 45.254 45.100 -0.078 0.000 0.842 35 G HN 0.680 nan 8.290 nan 0.000 0.584 36 T N 1.762 116.271 114.554 -0.074 0.000 2.759 36 T HA -0.177 4.173 4.350 0.000 0.000 0.269 36 T C 2.431 177.098 174.700 -0.055 0.000 1.042 36 T CA 1.322 63.383 62.100 -0.066 0.000 1.140 36 T CB -0.184 68.648 68.868 -0.060 0.000 0.864 36 T HN 0.397 nan 8.240 nan 0.000 0.455 37 I N 0.300 120.840 120.570 -0.050 0.000 2.264 37 I HA -0.147 4.023 4.170 0.000 0.000 0.248 37 I C 2.229 178.314 176.117 -0.052 0.000 1.111 37 I CA 0.888 62.162 61.300 -0.044 0.000 1.382 37 I CB -0.229 37.748 38.000 -0.038 0.000 1.060 37 I HN 0.166 nan 8.210 nan 0.000 0.418 38 L N -0.084 121.102 121.223 -0.062 0.000 2.131 38 L HA -0.142 4.199 4.340 0.000 0.000 0.206 38 L C 2.452 179.282 176.870 -0.067 0.000 1.087 38 L CA 1.640 56.437 54.840 -0.071 0.000 0.767 38 L CB -0.573 41.437 42.059 -0.082 0.000 0.917 38 L HN 0.276 nan 8.230 nan 0.000 0.441 39 C N -1.722 117.538 119.300 -0.066 0.000 2.429 39 C HA -0.124 4.336 4.460 0.000 0.000 0.277 39 C C 2.714 177.671 174.990 -0.055 0.000 1.262 39 C CA 0.993 59.972 59.018 -0.065 0.000 1.733 39 C CB -0.792 26.905 27.740 -0.072 0.000 2.010 39 C HN 0.433 nan 8.230 nan 0.000 0.483 40 V N 0.874 120.757 119.914 -0.050 0.000 2.591 40 V HA 0.014 4.134 4.120 0.000 0.000 0.249 40 V C 2.557 178.628 176.094 -0.039 0.000 1.053 40 V CA 2.124 64.400 62.300 -0.042 0.000 1.068 40 V CB -1.236 30.566 31.823 -0.037 0.000 0.689 40 V HN 0.648 nan 8.190 nan 0.000 0.462 41 G N -0.574 108.199 108.800 -0.044 0.000 2.414 41 G HA2 -0.144 3.817 3.960 0.000 0.000 0.215 41 G HA3 -0.144 3.817 3.960 0.000 0.000 0.215 41 G C 1.434 176.307 174.900 -0.044 0.000 1.188 41 G CA 0.623 45.697 45.100 -0.044 0.000 0.783 41 G HN 0.488 nan 8.290 nan 0.000 0.537 42 E N -0.124 120.045 120.200 -0.051 0.000 2.465 42 E HA 0.264 4.614 4.350 0.000 0.000 0.209 42 E C 1.429 178.004 176.600 -0.042 0.000 0.951 42 E CA 0.545 56.916 56.400 -0.049 0.000 0.997 42 E CB 1.051 30.713 29.700 -0.063 0.000 1.025 42 E HN 0.430 nan 8.360 nan 0.000 0.500 43 G N 1.023 109.796 108.800 -0.045 0.000 2.741 43 G HA2 -0.313 3.647 3.960 0.000 0.000 0.222 43 G HA3 -0.313 3.647 3.960 0.000 0.000 0.222 43 G C 0.662 175.533 174.900 -0.048 0.000 1.364 43 G CA -0.130 44.943 45.100 -0.044 0.000 0.866 43 G HN 0.145 nan 8.290 nan 0.000 0.555 44 V N 1.634 121.519 119.914 -0.049 0.000 3.141 44 V HA -0.061 4.060 4.120 0.000 0.000 0.265 44 V C 2.927 178.994 176.094 -0.044 0.000 1.126 44 V CA 2.749 65.014 62.300 -0.058 0.000 1.141 44 V CB -0.760 31.023 31.823 -0.067 0.000 0.743 44 V HN 0.879 nan 8.190 nan 0.000 0.492 45 R N 0.961 121.443 120.500 -0.031 0.000 2.139 45 R HA -0.145 4.195 4.340 0.000 0.000 0.243 45 R C 2.081 178.374 176.300 -0.011 0.000 1.145 45 R CA 1.911 58.001 56.100 -0.017 0.000 0.976 45 R CB -1.006 29.289 30.300 -0.010 0.000 0.866 45 R HN 0.420 nan 8.270 nan 0.000 0.449 46 A N 1.224 124.028 122.820 -0.027 0.000 1.933 46 A HA -0.066 4.255 4.320 0.000 0.000 0.218 46 A C 2.377 179.954 177.584 -0.012 0.000 1.175 46 A CA 1.625 53.647 52.037 -0.025 0.000 0.628 46 A CB -0.436 18.531 19.000 -0.055 0.000 0.814 46 A HN 0.204 nan 8.150 nan 0.000 0.444 47 V N -0.157 119.736 119.914 -0.034 0.000 2.307 47 V HA -0.221 3.899 4.120 0.000 0.000 0.245 47 V C 2.617 178.699 176.094 -0.020 0.000 1.045 47 V CA 2.170 64.445 62.300 -0.042 0.000 1.024 47 V CB -0.799 30.974 31.823 -0.082 0.000 0.651 47 V HN 0.673 nan 8.190 nan 0.000 0.449 48 R N 0.074 120.564 120.500 -0.017 0.000 2.081 48 R HA -0.196 4.144 4.340 0.000 0.000 0.235 48 R C 2.014 178.319 176.300 0.007 0.000 1.131 48 R CA 2.168 58.264 56.100 -0.006 0.000 0.960 48 R CB -0.306 29.991 30.300 -0.006 0.000 0.856 48 R HN 0.495 nan 8.270 nan 0.000 0.436 49 D N 0.332 120.748 120.400 0.027 0.000 2.097 49 D HA -0.115 4.525 4.640 0.000 0.000 0.197 49 D C 1.957 178.290 176.300 0.055 0.000 0.984 49 D CA 1.028 55.059 54.000 0.051 0.000 0.826 49 D CB -0.113 40.758 40.800 0.118 0.000 0.973 49 D HN 0.232 nan 8.370 nan 0.000 0.460 50 L N 0.206 121.488 121.223 0.099 0.000 2.093 50 L HA -0.132 4.208 4.340 0.000 0.000 0.208 50 L C 2.211 179.137 176.870 0.095 0.000 1.085 50 L CA 0.858 55.790 54.840 0.154 0.000 0.755 50 L CB -0.136 42.031 42.059 0.180 0.000 0.904 50 L HN -0.064 nan 8.230 nan 0.000 0.435 51 K N 0.514 120.936 120.400 0.037 0.000 2.148 51 K HA -0.070 4.250 4.320 0.000 0.000 0.204 51 K C 1.969 178.563 176.600 -0.010 0.000 1.050 51 K CA 1.346 57.642 56.287 0.015 0.000 0.942 51 K CB -0.213 32.286 32.500 -0.001 0.000 0.724 51 K HN 0.216 nan 8.250 nan 0.000 0.446 52 A N 0.322 123.121 122.820 -0.034 0.000 1.930 52 A HA -0.049 4.271 4.320 0.000 0.000 0.217 52 A C 2.120 179.621 177.584 -0.139 0.000 1.175 52 A CA 1.278 53.278 52.037 -0.062 0.000 0.627 52 A CB -0.521 18.446 19.000 -0.054 0.000 0.815 52 A HN 0.301 nan 8.150 nan 0.000 0.443 53 L N -2.477 118.594 121.223 -0.254 0.000 2.109 53 L HA -0.076 4.264 4.340 0.000 0.000 0.207 53 L C 0.374 176.835 176.870 -0.681 0.000 1.086 53 L CA 0.826 55.313 54.840 -0.588 0.000 0.760 53 L CB -0.092 41.415 42.059 -0.921 0.000 0.910 53 L HN 0.498 nan 8.230 nan 0.000 0.437 54 Y N -1.507 118.798 120.300 0.009 0.000 2.470 54 Y HA 0.256 4.806 4.550 0.000 0.000 0.352 54 Y C -1.730 174.133 175.900 -0.062 0.000 0.967 54 Y CA -2.508 55.576 58.100 -0.027 0.000 1.121 54 Y CB -0.215 38.157 38.460 -0.146 0.000 1.149 54 Y HN -0.029 nan 8.280 nan 0.000 0.641 55 P HA -0.175 nan 4.420 nan 0.000 0.223 55 P C 1.076 178.438 177.300 0.104 0.000 1.151 55 P CA 1.649 64.807 63.100 0.097 0.000 0.787 55 P CB 0.139 31.890 31.700 0.085 0.000 0.788 56 H N -1.708 117.373 119.070 0.019 0.000 2.551 56 H HA 0.224 4.781 4.556 0.000 0.000 0.266 56 H C 0.299 175.617 175.328 -0.017 0.000 0.977 56 H CA 0.212 56.262 56.048 0.003 0.000 1.163 56 H CB -0.240 29.528 29.762 0.011 0.000 1.381 56 H HN -0.030 nan 8.280 nan 0.000 0.581 57 K N 1.383 121.562 120.400 -0.368 0.000 2.118 57 K HA 0.368 4.689 4.320 0.000 0.000 0.254 57 K C 0.209 176.657 176.600 -0.253 0.000 0.961 57 K CA -1.030 55.057 56.287 -0.334 0.000 0.876 57 K CB 2.116 34.384 32.500 -0.386 0.000 1.077 57 K HN 0.075 nan 8.250 nan 0.000 0.440 58 I N 1.925 122.303 120.570 -0.319 0.000 2.533 58 I HA -0.009 4.161 4.170 0.000 0.000 0.284 58 I C -0.015 175.860 176.117 -0.404 0.000 1.109 58 I CA -0.284 60.743 61.300 -0.454 0.000 1.412 58 I CB 0.495 38.042 38.000 -0.754 0.000 1.396 58 I HN -0.020 nan 8.210 nan 0.000 0.543 59 V N 7.754 127.471 119.914 -0.328 0.000 2.370 59 V HA 0.305 4.425 4.120 0.000 0.000 0.283 59 V C -0.045 175.918 176.094 -0.219 0.000 1.023 59 V CA -0.665 61.500 62.300 -0.225 0.000 0.857 59 V CB 1.825 33.574 31.823 -0.123 0.000 0.985 59 V HN 0.473 nan 8.190 nan 0.000 0.443 60 L N 5.192 126.318 121.223 -0.161 0.000 2.272 60 L HA 0.725 5.065 4.340 0.000 0.000 0.289 60 L C 0.307 177.132 176.870 -0.075 0.000 1.032 60 L CA -0.362 54.448 54.840 -0.050 0.000 0.810 60 L CB 1.391 43.473 42.059 0.037 0.000 1.205 60 L HN 0.759 nan 8.230 nan 0.000 0.422 61 A N 3.751 126.510 122.820 -0.102 0.000 2.391 61 A HA 0.172 4.492 4.320 0.000 0.000 0.316 61 A C -0.002 177.513 177.584 -0.116 0.000 1.381 61 A CA -0.495 51.463 52.037 -0.131 0.000 0.998 61 A CB -0.156 18.726 19.000 -0.197 0.000 1.147 61 A HN 0.712 nan 8.150 nan 0.000 0.545 62 D N 3.400 123.740 120.400 -0.100 0.000 2.713 62 D HA 0.378 5.018 4.640 0.000 0.000 0.229 62 D C 1.161 177.398 176.300 -0.104 0.000 1.136 62 D CA 0.550 54.489 54.000 -0.102 0.000 1.010 62 D CB 0.207 40.946 40.800 -0.102 0.000 1.084 62 D HN 0.476 nan 8.370 nan 0.000 0.495 63 A N 2.236 124.988 122.820 -0.113 0.000 2.123 63 A HA -0.004 4.316 4.320 0.000 0.000 0.214 63 A C 1.132 178.660 177.584 -0.092 0.000 1.152 63 A CA 0.116 52.091 52.037 -0.104 0.000 0.728 63 A CB -0.226 18.702 19.000 -0.119 0.000 0.814 63 A HN 0.511 nan 8.150 nan 0.000 0.464 64 K N -0.550 119.789 120.400 -0.103 0.000 3.257 64 K HA -0.168 4.153 4.320 0.000 0.000 0.270 64 K C -0.809 175.742 176.600 -0.081 0.000 0.984 64 K CA 0.459 56.688 56.287 -0.097 0.000 0.739 64 K CB -1.696 30.757 32.500 -0.077 0.000 1.351 64 K HN 0.616 nan 8.250 nan 0.000 0.463 65 I N 0.514 121.032 120.570 -0.087 0.000 2.741 65 I HA -0.160 4.010 4.170 0.000 0.000 0.288 65 I C 1.586 177.673 176.117 -0.051 0.000 1.192 65 I CA 0.673 61.934 61.300 -0.066 0.000 1.426 65 I CB 0.862 38.823 38.000 -0.066 0.000 1.367 65 I HN 0.457 nan 8.210 nan 0.000 0.563 66 A N 4.226 127.028 122.820 -0.030 0.000 2.167 66 A HA 0.174 4.494 4.320 0.000 0.000 0.208 66 A C 0.385 177.970 177.584 0.002 0.000 1.198 66 A CA 0.538 52.568 52.037 -0.012 0.000 0.863 66 A CB 0.165 19.161 19.000 -0.006 0.000 0.904 66 A HN 0.730 nan 8.150 nan 0.000 0.484 67 D N -4.184 116.215 120.400 -0.001 0.000 2.692 67 D HA 0.461 5.102 4.640 0.000 0.000 0.290 67 D C -0.313 175.991 176.300 0.006 0.000 1.281 67 D CA 0.535 54.541 54.000 0.009 0.000 0.804 67 D CB 1.001 41.808 40.800 0.012 0.000 1.331 67 D HN 1.014 nan 8.370 nan 0.000 0.432 68 A N 0.002 122.829 122.820 0.013 0.000 2.739 68 A HA -0.039 4.281 4.320 0.000 0.000 0.296 68 A C 1.506 179.099 177.584 0.016 0.000 1.488 68 A CA 1.979 54.024 52.037 0.014 0.000 0.746 68 A CB -2.223 16.782 19.000 0.008 0.000 1.047 68 A HN 0.947 nan 8.150 nan 0.000 0.477 69 G N 0.743 109.556 108.800 0.022 0.000 2.476 69 G HA2 -0.301 3.660 3.960 0.000 0.000 0.218 69 G HA3 -0.301 3.660 3.960 0.000 0.000 0.218 69 G C 1.429 176.356 174.900 0.045 0.000 1.164 69 G CA 1.388 46.504 45.100 0.027 0.000 0.768 69 G HN 1.176 nan 8.290 nan 0.000 0.560 70 K N 0.110 120.542 120.400 0.053 0.000 2.057 70 K HA 0.101 4.421 4.320 0.000 0.000 0.206 70 K C 2.384 179.025 176.600 0.069 0.000 1.050 70 K CA 1.172 57.503 56.287 0.073 0.000 0.935 70 K CB -0.383 32.157 32.500 0.067 0.000 0.715 70 K HN 0.378 nan 8.250 nan 0.000 0.439 71 I N 1.557 122.154 120.570 0.045 0.000 2.163 71 I HA -0.235 3.935 4.170 0.000 0.000 0.240 71 I C 2.537 178.664 176.117 0.018 0.000 1.081 71 I CA 1.145 62.465 61.300 0.034 0.000 1.353 71 I CB -0.257 37.756 38.000 0.022 0.000 1.054 71 I HN 0.088 nan 8.210 nan 0.000 0.407 72 L N -0.327 120.896 121.223 0.001 0.000 2.093 72 L HA -0.189 4.151 4.340 0.000 0.000 0.208 72 L C 2.737 179.572 176.870 -0.058 0.000 1.085 72 L CA 1.009 55.830 54.840 -0.032 0.000 0.755 72 L CB -0.403 41.632 42.059 -0.040 0.000 0.904 72 L HN 0.190 nan 8.230 nan 0.000 0.435 73 S N -0.419 115.270 115.700 -0.018 0.000 2.359 73 S HA -0.245 4.225 4.470 0.000 0.000 0.224 73 S C 2.119 176.737 174.600 0.030 0.000 1.035 73 S CA 1.502 59.699 58.200 -0.005 0.000 1.018 73 S CB -0.161 63.144 63.200 0.176 0.000 0.876 73 S HN 0.302 nan 8.310 nan 0.000 0.448 74 R N 0.248 120.804 120.500 0.094 0.000 2.091 74 R HA -0.062 4.278 4.340 0.000 0.000 0.238 74 R C 2.354 178.634 176.300 -0.033 0.000 1.136 74 R CA 1.677 57.826 56.100 0.081 0.000 0.959 74 R CB -0.274 30.112 30.300 0.142 0.000 0.856 74 R HN 0.423 nan 8.270 nan 0.000 0.437 75 M N -0.558 119.016 119.600 -0.044 0.000 2.108 75 M HA -0.253 4.227 4.480 0.000 0.000 0.261 75 M C 2.506 178.722 176.300 -0.139 0.000 1.066 75 M CA 1.620 56.878 55.300 -0.069 0.000 1.107 75 M CB -0.234 32.331 32.600 -0.058 0.000 1.356 75 M HN 0.330 nan 8.290 nan 0.000 0.406 76 C N -0.529 118.633 119.300 -0.231 0.000 2.446 76 C HA -0.104 4.357 4.460 0.000 0.000 0.277 76 C C 2.488 177.231 174.990 -0.411 0.000 1.275 76 C CA 0.408 59.221 59.018 -0.342 0.000 1.727 76 C CB -1.097 26.355 27.740 -0.481 0.000 2.010 76 C HN 0.431 nan 8.230 nan 0.000 0.486 77 F N 1.342 121.060 119.950 -0.387 0.000 2.186 77 F HA -0.068 4.459 4.527 0.000 0.000 0.299 77 F C 2.384 177.771 175.800 -0.687 0.000 1.090 77 F CA 1.318 58.893 58.000 -0.708 0.000 1.307 77 F CB -0.881 37.319 39.000 -1.334 0.000 1.019 77 F HN 0.341 nan 8.300 nan 0.000 0.489 78 E N -0.242 119.776 120.200 -0.304 0.000 2.204 78 E HA -0.123 4.227 4.350 0.000 0.000 0.195 78 E C 2.046 178.641 176.600 -0.009 0.000 0.990 78 E CA 0.826 57.206 56.400 -0.033 0.000 0.821 78 E CB -0.224 29.500 29.700 0.040 0.000 0.750 78 E HN 0.317 nan 8.360 nan 0.000 0.477 79 A N 0.689 123.471 122.820 -0.064 0.000 2.259 79 A HA -0.005 4.315 4.320 0.000 0.000 0.208 79 A C 0.180 177.743 177.584 -0.036 0.000 1.201 79 A CA 0.443 52.453 52.037 -0.046 0.000 0.824 79 A CB -0.460 18.498 19.000 -0.070 0.000 0.838 79 A HN 0.417 nan 8.150 nan 0.000 0.485 80 N N -2.588 116.099 118.700 -0.022 0.000 2.882 80 N HA -0.143 4.598 4.740 0.000 0.000 0.249 80 N C 0.195 175.708 175.510 0.006 0.000 1.079 80 N CA 0.145 53.210 53.050 0.025 0.000 0.800 80 N CB -1.837 36.672 38.487 0.036 0.000 1.124 80 N HN 0.726 nan 8.380 nan 0.000 0.557 81 A N 0.328 123.111 122.820 -0.063 0.000 2.561 81 A HA 0.031 4.352 4.320 0.000 0.000 0.234 81 A C 1.095 178.733 177.584 0.091 0.000 1.055 81 A CA 0.622 52.603 52.037 -0.094 0.000 0.756 81 A CB 0.315 19.119 19.000 -0.327 0.000 0.986 81 A HN 0.268 nan 8.150 nan 0.000 0.505 82 D N 0.399 120.821 120.400 0.036 0.000 2.197 82 D HA 0.014 4.654 4.640 0.000 0.000 0.212 82 D C -0.210 176.345 176.300 0.425 0.000 0.963 82 D CA 1.146 55.215 54.000 0.114 0.000 0.864 82 D CB 0.128 40.784 40.800 -0.239 0.000 1.009 82 D HN 0.644 nan 8.370 nan 0.000 0.479 83 W N 0.850 122.192 121.300 0.070 0.000 2.864 83 W HA 0.461 5.121 4.660 0.000 0.000 0.343 83 W C -0.291 176.139 176.519 -0.149 0.000 1.109 83 W CA -1.311 56.058 57.345 0.040 0.000 1.192 83 W CB 0.786 30.246 29.460 0.001 0.000 1.426 83 W HN -0.363 nan 8.180 nan 0.000 0.529 84 V N -0.872 119.084 119.914 0.070 0.000 2.962 84 V HA 0.891 5.012 4.120 0.000 0.000 0.313 84 V C -0.204 175.839 176.094 -0.085 0.000 1.099 84 V CA -1.060 61.166 62.300 -0.122 0.000 0.971 84 V CB 1.238 32.864 31.823 -0.328 0.000 1.028 84 V HN 0.553 nan 8.190 nan 0.000 0.430 85 T N 0.422 114.904 114.554 -0.120 0.000 2.867 85 T HA 0.796 5.146 4.350 0.000 0.000 0.282 85 T C -0.467 174.138 174.700 -0.158 0.000 1.000 85 T CA -0.676 61.333 62.100 -0.153 0.000 1.042 85 T CB 1.503 70.276 68.868 -0.159 0.000 0.973 85 T HN 0.941 nan 8.240 nan 0.000 0.465 86 V N 3.625 123.419 119.914 -0.199 0.000 2.448 86 V HA 0.419 4.540 4.120 0.000 0.000 0.295 86 V C 0.134 176.086 176.094 -0.237 0.000 1.025 86 V CA -1.060 61.127 62.300 -0.188 0.000 0.859 86 V CB 1.456 33.167 31.823 -0.187 0.000 0.988 86 V HN 0.979 nan 8.190 nan 0.000 0.431 87 I N 5.210 125.682 120.570 -0.164 0.000 2.692 87 I HA 0.072 4.242 4.170 0.000 0.000 0.284 87 I C 1.705 177.725 176.117 -0.161 0.000 1.159 87 I CA 0.206 61.416 61.300 -0.150 0.000 1.423 87 I CB 1.030 38.987 38.000 -0.072 0.000 1.380 87 I HN 0.970 nan 8.210 nan 0.000 0.580 88 C N 4.259 123.447 119.300 -0.187 0.000 2.413 88 C HA -0.196 4.265 4.460 0.000 0.000 0.277 88 C C 2.745 177.848 174.990 0.188 0.000 1.265 88 C CA 0.791 59.745 59.018 -0.107 0.000 1.752 88 C CB -2.553 25.119 27.740 -0.114 0.000 1.998 88 C HN 0.936 nan 8.230 nan 0.000 0.489 89 C N 1.838 121.222 119.300 0.141 0.000 2.522 89 C HA 0.565 5.025 4.460 0.000 0.000 0.271 89 C C 1.739 176.812 174.990 0.138 0.000 1.425 89 C CA -0.749 58.374 59.018 0.175 0.000 1.751 89 C CB -2.303 25.531 27.740 0.157 0.000 1.775 89 C HN 0.808 nan 8.230 nan 0.000 0.557 90 A N 1.589 124.467 122.820 0.097 0.000 2.555 90 A HA 0.238 4.558 4.320 0.000 0.000 0.233 90 A C 0.170 177.827 177.584 0.120 0.000 1.060 90 A CA 0.458 52.542 52.037 0.078 0.000 0.759 90 A CB -0.183 18.837 19.000 0.032 0.000 0.995 90 A HN 0.717 nan 8.150 nan 0.000 0.506 91 D N 0.570 121.025 120.400 0.091 0.000 2.478 91 D HA 0.034 4.674 4.640 0.000 0.000 0.234 91 D C 1.098 177.468 176.300 0.117 0.000 1.154 91 D CA 0.080 54.136 54.000 0.094 0.000 0.874 91 D CB 0.277 41.116 40.800 0.066 0.000 1.198 91 D HN 0.399 nan 8.370 nan 0.000 0.455 92 I N 3.217 123.864 120.570 0.127 0.000 2.335 92 I HA -0.249 3.922 4.170 0.000 0.000 0.251 92 I C 1.474 177.660 176.117 0.115 0.000 1.129 92 I CA 1.412 62.804 61.300 0.154 0.000 1.402 92 I CB -0.385 37.689 38.000 0.123 0.000 1.069 92 I HN 0.487 nan 8.210 nan 0.000 0.424 93 N N -0.378 118.371 118.700 0.082 0.000 2.381 93 N HA -0.114 4.627 4.740 0.000 0.000 0.182 93 N C 1.671 177.216 175.510 0.059 0.000 1.025 93 N CA 1.615 54.704 53.050 0.065 0.000 0.888 93 N CB -0.269 38.249 38.487 0.051 0.000 0.965 93 N HN 0.424 nan 8.380 nan 0.000 0.438 94 T N 1.183 115.773 114.554 0.059 0.000 2.737 94 T HA -0.035 4.315 4.350 0.000 0.000 0.265 94 T C 2.097 176.820 174.700 0.037 0.000 1.038 94 T CA 1.272 63.398 62.100 0.043 0.000 1.144 94 T CB -0.233 68.656 68.868 0.035 0.000 0.866 94 T HN 0.301 nan 8.240 nan 0.000 0.434 95 A N 1.768 124.614 122.820 0.044 0.000 1.908 95 A HA -0.146 4.174 4.320 0.000 0.000 0.218 95 A C 2.252 179.864 177.584 0.047 0.000 1.181 95 A CA 1.625 53.676 52.037 0.022 0.000 0.627 95 A CB -0.444 18.576 19.000 0.034 0.000 0.818 95 A HN 0.454 nan 8.150 nan 0.000 0.445 96 K N -0.915 119.526 120.400 0.069 0.000 2.057 96 K HA -0.082 4.238 4.320 0.000 0.000 0.206 96 K C 2.159 178.792 176.600 0.056 0.000 1.050 96 K CA 1.047 57.373 56.287 0.065 0.000 0.935 96 K CB -0.426 32.114 32.500 0.066 0.000 0.715 96 K HN 0.470 nan 8.250 nan 0.000 0.439 97 G N 1.148 109.981 108.800 0.054 0.000 2.418 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 97 G C 1.622 176.565 174.900 0.072 0.000 1.158 97 G CA 0.940 46.074 45.100 0.057 0.000 0.771 97 G HN 0.350 nan 8.290 nan 0.000 0.545 98 A N 0.254 123.117 122.820 0.071 0.000 1.930 98 A HA 0.105 4.425 4.320 0.000 0.000 0.217 98 A C 2.334 179.994 177.584 0.127 0.000 1.175 98 A CA 1.572 53.672 52.037 0.106 0.000 0.627 98 A CB -0.401 18.639 19.000 0.066 0.000 0.815 98 A HN 0.391 nan 8.150 nan 0.000 0.443 99 L N 0.260 121.530 121.223 0.078 0.000 2.093 99 L HA -0.130 4.211 4.340 0.000 0.000 0.208 99 L C 1.893 178.790 176.870 0.044 0.000 1.085 99 L CA 2.601 57.477 54.840 0.059 0.000 0.755 99 L CB -0.672 41.412 42.059 0.042 0.000 0.904 99 L HN 0.499 nan 8.230 nan 0.000 0.435 100 D N -1.483 118.945 120.400 0.048 0.000 2.117 100 D HA -0.179 4.461 4.640 0.000 0.000 0.197 100 D C 2.098 178.421 176.300 0.038 0.000 0.987 100 D CA 1.409 55.430 54.000 0.035 0.000 0.829 100 D CB 0.122 40.945 40.800 0.039 0.000 0.961 100 D HN 0.200 nan 8.370 nan 0.000 0.460 101 V N 0.537 120.499 119.914 0.079 0.000 2.379 101 V HA -0.153 3.967 4.120 0.000 0.000 0.245 101 V C 2.546 178.649 176.094 0.015 0.000 1.044 101 V CA 1.551 63.929 62.300 0.131 0.000 1.036 101 V CB -0.877 31.081 31.823 0.225 0.000 0.664 101 V HN 0.326 nan 8.190 nan 0.000 0.453 102 A N 0.023 122.768 122.820 -0.124 0.000 1.917 102 A HA -0.315 4.006 4.320 0.000 0.000 0.219 102 A C 2.268 179.687 177.584 -0.276 0.000 1.182 102 A CA 2.350 54.075 52.037 -0.521 0.000 0.633 102 A CB -0.523 18.421 19.000 -0.095 0.000 0.819 102 A HN 0.563 nan 8.150 nan 0.000 0.448 103 K N -0.410 119.927 120.400 -0.104 0.000 2.147 103 K HA -0.156 4.164 4.320 0.000 0.000 0.205 103 K C 1.840 178.385 176.600 -0.091 0.000 1.049 103 K CA 1.488 57.732 56.287 -0.070 0.000 0.936 103 K CB -0.197 32.282 32.500 -0.035 0.000 0.722 103 K HN 0.667 nan 8.250 nan 0.000 0.446 104 E N -0.235 119.902 120.200 -0.105 0.000 2.204 104 E HA -0.159 4.191 4.350 0.000 0.000 0.195 104 E C 1.025 177.398 176.600 -0.378 0.000 0.990 104 E CA 0.993 57.258 56.400 -0.226 0.000 0.821 104 E CB -0.030 29.498 29.700 -0.285 0.000 0.750 104 E HN 0.295 nan 8.360 nan 0.000 0.477 105 F N 0.335 120.140 119.950 -0.241 0.000 2.653 105 F HA 0.193 4.721 4.527 0.000 0.000 0.304 105 F C 0.286 175.989 175.800 -0.163 0.000 1.092 105 F CA -0.345 57.526 58.000 -0.216 0.000 1.279 105 F CB 0.296 39.078 39.000 -0.363 0.000 1.044 105 F HN -0.162 nan 8.300 nan 0.000 0.564 106 N N 0.511 119.198 118.700 -0.022 0.000 2.708 106 N HA -0.168 4.572 4.740 0.000 0.000 0.249 106 N C 0.524 176.065 175.510 0.052 0.000 1.097 106 N CA 0.857 53.912 53.050 0.008 0.000 0.710 106 N CB -1.415 37.088 38.487 0.026 0.000 1.032 106 N HN 0.488 nan 8.380 nan 0.000 0.551 107 G N -0.936 107.852 108.800 -0.020 0.000 2.606 107 G HA2 0.523 4.484 3.960 0.000 0.000 0.262 107 G HA3 0.523 4.484 3.960 0.000 0.000 0.262 107 G C -0.573 174.436 174.900 0.182 0.000 1.394 107 G CA 0.132 45.316 45.100 0.140 0.000 1.044 107 G HN 0.168 nan 8.290 nan 0.000 0.553 108 D N -2.548 118.082 120.400 0.384 0.000 2.583 108 D HA 0.527 5.167 4.640 0.000 0.000 0.248 108 D C -1.111 175.286 176.300 0.162 0.000 1.209 108 D CA -0.281 53.815 54.000 0.160 0.000 0.848 108 D CB 2.370 43.123 40.800 -0.078 0.000 1.431 108 D HN 0.194 nan 8.370 nan 0.000 0.436 109 V N 2.112 122.025 119.914 -0.002 0.000 2.555 109 V HA 0.465 4.585 4.120 0.000 0.000 0.302 109 V C -0.417 175.557 176.094 -0.199 0.000 1.038 109 V CA -0.617 61.657 62.300 -0.043 0.000 0.887 109 V CB 1.712 33.528 31.823 -0.012 0.000 0.991 109 V HN 0.426 nan 8.190 nan 0.000 0.434 110 Q N 4.054 123.711 119.800 -0.239 0.000 2.337 110 Q HA 0.581 4.921 4.340 0.000 0.000 0.266 110 Q C -1.185 174.584 176.000 -0.385 0.000 1.023 110 Q CA -0.859 54.746 55.803 -0.330 0.000 0.829 110 Q CB 2.744 31.289 28.738 -0.322 0.000 1.306 110 Q HN 0.481 nan 8.270 nan 0.000 0.449 111 I N 2.463 122.702 120.570 -0.551 0.000 2.371 111 I HA 0.099 4.270 4.170 0.000 0.000 0.290 111 I C 0.075 175.807 176.117 -0.642 0.000 1.028 111 I CA -0.245 60.605 61.300 -0.751 0.000 1.345 111 I CB 1.034 38.207 38.000 -1.378 0.000 1.407 111 I HN 0.661 nan 8.210 nan 0.000 0.501 112 Q N 6.635 126.138 119.800 -0.495 0.000 2.314 112 Q HA 0.335 4.675 4.340 0.000 0.000 0.257 112 Q C -0.943 174.811 176.000 -0.410 0.000 0.975 112 Q CA -0.064 55.517 55.803 -0.370 0.000 0.933 112 Q CB 0.775 29.367 28.738 -0.243 0.000 1.195 112 Q HN 0.572 nan 8.270 nan 0.000 0.426 113 L N 4.656 125.612 121.223 -0.445 0.000 2.512 113 L HA 0.338 4.679 4.340 0.000 0.000 0.247 113 L C -0.442 176.296 176.870 -0.221 0.000 1.204 113 L CA -0.315 54.178 54.840 -0.578 0.000 1.153 113 L CB 0.114 41.621 42.059 -0.921 0.000 1.415 113 L HN 0.585 nan 8.230 nan 0.000 0.406 114 T N 1.280 115.785 114.554 -0.081 0.000 2.772 114 T HA 0.641 4.991 4.350 0.000 0.000 0.288 114 T C 0.657 175.381 174.700 0.039 0.000 0.994 114 T CA 0.297 62.402 62.100 0.009 0.000 0.951 114 T CB 1.759 70.696 68.868 0.114 0.000 0.933 114 T HN 0.829 nan 8.240 nan 0.000 0.447 115 G N 3.017 111.832 108.800 0.025 0.000 2.512 115 G HA2 -0.232 3.728 3.960 0.000 0.000 0.240 115 G HA3 -0.232 3.728 3.960 0.000 0.000 0.240 115 G C -0.690 174.328 174.900 0.196 0.000 1.246 115 G CA -0.416 44.733 45.100 0.082 0.000 0.919 115 G HN 0.829 nan 8.290 nan 0.000 0.577 116 Y N 3.026 123.368 120.300 0.069 0.000 2.336 116 Y HA 0.580 5.130 4.550 0.000 0.000 0.335 116 Y C 0.608 176.605 175.900 0.162 0.000 1.046 116 Y CA 0.156 58.266 58.100 0.016 0.000 1.198 116 Y CB 0.468 38.913 38.460 -0.025 0.000 1.182 116 Y HN 0.846 nan 8.280 nan 0.000 0.502 117 W N 4.166 125.050 121.300 -0.694 0.000 2.988 117 W HA 0.607 5.268 4.660 0.000 0.000 0.355 117 W C -1.833 174.199 176.519 -0.812 0.000 1.233 117 W CA -0.696 56.297 57.345 -0.587 0.000 1.176 117 W CB 0.682 30.035 29.460 -0.178 0.000 1.477 117 W HN 0.667 nan 8.180 nan 0.000 0.582 118 T N -3.230 111.075 114.554 -0.415 0.000 2.916 118 T HA 0.369 4.719 4.350 0.000 0.000 0.292 118 T C -0.140 174.348 174.700 -0.354 0.000 1.055 118 T CA -0.474 61.316 62.100 -0.517 0.000 1.009 118 T CB 2.087 70.793 68.868 -0.269 0.000 1.118 118 T HN 0.517 nan 8.240 nan 0.000 0.497 119 W N 0.236 121.476 121.300 -0.100 0.000 2.425 119 W HA 0.086 4.746 4.660 0.001 0.000 0.277 119 W C 2.455 178.943 176.519 -0.052 0.000 1.231 119 W CA 0.798 58.149 57.345 0.010 0.000 1.248 119 W CB -0.004 29.459 29.460 0.005 0.000 1.117 119 W HN 0.938 nan 8.180 nan 0.000 0.568 120 E N 0.539 120.779 120.200 0.068 0.000 2.072 120 E HA -0.256 4.094 4.350 0.000 0.000 0.191 120 E C 1.985 178.483 176.600 -0.170 0.000 0.985 120 E CA 1.339 57.730 56.400 -0.015 0.000 0.801 120 E CB -0.155 29.537 29.700 -0.014 0.000 0.750 120 E HN 0.379 nan 8.360 nan 0.000 0.452 121 Q N -0.082 119.532 119.800 -0.310 0.000 2.084 121 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 121 Q C 2.225 177.426 176.000 -1.333 0.000 0.978 121 Q CA 1.374 56.759 55.803 -0.697 0.000 0.844 121 Q CB -0.173 28.195 28.738 -0.617 0.000 0.898 121 Q HN 0.350 nan 8.270 nan 0.000 0.426 122 A N 0.744 122.994 122.820 -0.949 0.000 1.908 122 A HA -0.285 4.035 4.320 0.000 0.000 0.218 122 A C 2.020 179.602 177.584 -0.004 0.000 1.181 122 A CA 1.780 53.508 52.037 -0.514 0.000 0.627 122 A CB -0.559 18.555 19.000 0.190 0.000 0.818 122 A HN 0.274 nan 8.150 nan 0.000 0.445 123 Q N -0.148 119.650 119.800 -0.004 0.000 2.124 123 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 123 Q C 2.113 178.109 176.000 -0.007 0.000 0.977 123 Q CA 2.150 57.977 55.803 0.041 0.000 0.850 123 Q CB -0.394 28.365 28.738 0.036 0.000 0.901 123 Q HN 0.774 nan 8.270 nan 0.000 0.429 124 Q N -1.357 118.362 119.800 -0.135 0.000 2.084 124 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 124 Q C 1.706 177.749 176.000 0.072 0.000 0.978 124 Q CA 1.382 57.138 55.803 -0.078 0.000 0.844 124 Q CB -0.248 28.398 28.738 -0.153 0.000 0.898 124 Q HN 0.518 nan 8.270 nan 0.000 0.426 125 W N 0.844 122.228 121.300 0.139 0.000 2.338 125 W HA -0.133 4.527 4.660 0.000 0.000 0.304 125 W C 2.312 178.950 176.519 0.198 0.000 1.212 125 W CA 0.764 58.205 57.345 0.159 0.000 1.264 125 W CB -0.907 28.650 29.460 0.161 0.000 1.142 125 W HN 0.171 nan 8.180 nan 0.000 0.512 126 R N 1.024 121.767 120.500 0.404 0.000 2.081 126 R HA -0.130 4.210 4.340 0.000 0.000 0.235 126 R C 1.603 177.941 176.300 0.063 0.000 1.131 126 R CA 1.962 58.127 56.100 0.109 0.000 0.960 126 R CB -0.863 29.362 30.300 -0.125 0.000 0.856 126 R HN -0.078 nan 8.270 nan 0.000 0.436 127 D N -0.373 120.070 120.400 0.071 0.000 2.219 127 D HA -0.056 4.584 4.640 0.000 0.000 0.205 127 D C 1.290 177.627 176.300 0.062 0.000 0.970 127 D CA 1.410 55.436 54.000 0.044 0.000 0.851 127 D CB -0.121 40.699 40.800 0.034 0.000 0.943 127 D HN 0.368 nan 8.370 nan 0.000 0.488 128 A N -0.408 122.475 122.820 0.106 0.000 2.208 128 A HA 0.393 4.713 4.320 0.000 0.000 0.209 128 A C 1.787 179.424 177.584 0.087 0.000 1.161 128 A CA 1.167 53.267 52.037 0.104 0.000 0.782 128 A CB -0.061 19.029 19.000 0.149 0.000 0.816 128 A HN 0.256 nan 8.150 nan 0.000 0.477 129 G N -1.193 107.658 108.800 0.084 0.000 2.163 129 G HA2 -0.155 3.805 3.960 0.000 0.000 0.213 129 G HA3 -0.155 3.805 3.960 0.000 0.000 0.213 129 G C 0.022 174.964 174.900 0.071 0.000 0.991 129 G CA -0.039 45.094 45.100 0.055 0.000 0.653 129 G HN 0.275 nan 8.290 nan 0.000 0.518 130 I N 1.618 122.272 120.570 0.140 0.000 2.556 130 I HA 0.352 4.522 4.170 0.000 0.000 0.284 130 I C 1.601 177.845 176.117 0.211 0.000 1.114 130 I CA 1.411 62.805 61.300 0.156 0.000 1.418 130 I CB 0.965 39.093 38.000 0.213 0.000 1.394 130 I HN 0.165 nan 8.210 nan 0.000 0.552 131 G N 6.158 115.019 108.800 0.103 0.000 3.192 131 G HA2 0.141 4.101 3.960 0.000 0.000 0.239 131 G HA3 0.141 4.101 3.960 0.000 0.000 0.239 131 G C 0.423 175.368 174.900 0.075 0.000 1.084 131 G CA -0.052 45.098 45.100 0.085 0.000 0.784 131 G HN 0.595 nan 8.290 nan 0.000 0.540 132 Q N 0.292 120.082 119.800 -0.017 0.000 2.305 132 Q HA 0.528 4.868 4.340 0.000 0.000 0.271 132 Q C -1.283 174.515 176.000 -0.337 0.000 1.046 132 Q CA -0.784 54.902 55.803 -0.196 0.000 0.798 132 Q CB 3.322 31.834 28.738 -0.376 0.000 1.286 132 Q HN 0.150 nan 8.270 nan 0.000 0.435 133 V N -1.281 118.399 119.914 -0.391 0.000 2.876 133 V HA 0.723 4.843 4.120 0.000 0.000 0.312 133 V C -0.659 175.233 176.094 -0.336 0.000 1.085 133 V CA -0.831 61.149 62.300 -0.533 0.000 0.945 133 V CB 2.055 33.408 31.823 -0.784 0.000 1.017 133 V HN 0.470 nan 8.190 nan 0.000 0.428 134 V N 4.055 123.767 119.914 -0.337 0.000 2.313 134 V HA 0.310 4.430 4.120 0.000 0.000 0.278 134 V C -0.644 175.377 176.094 -0.123 0.000 1.017 134 V CA -0.401 61.783 62.300 -0.193 0.000 0.823 134 V CB 0.724 32.427 31.823 -0.201 0.000 1.010 134 V HN 0.891 nan 8.190 nan 0.000 0.443 135 Y N 5.228 125.484 120.300 -0.073 0.000 2.486 135 Y HA 0.437 4.988 4.550 0.001 0.000 0.348 135 Y C 0.053 176.103 175.900 0.249 0.000 1.000 135 Y CA 0.001 58.147 58.100 0.077 0.000 1.253 135 Y CB 0.180 38.744 38.460 0.173 0.000 1.140 135 Y HN 0.767 nan 8.280 nan 0.000 0.526 136 H N 5.971 124.922 119.070 -0.198 0.000 2.658 136 H HA 0.368 4.924 4.556 0.000 0.000 0.337 136 H C -0.938 174.290 175.328 -0.167 0.000 1.009 136 H CA -1.162 54.857 56.048 -0.048 0.000 1.231 136 H CB 0.660 30.368 29.762 -0.089 0.000 1.508 136 H HN 0.731 nan 8.280 nan 0.000 0.517 137 R N 4.256 124.607 120.500 -0.248 0.000 2.242 137 R HA 0.200 4.540 4.340 0.000 0.000 0.334 137 R C -0.262 175.633 176.300 -0.675 0.000 1.071 137 R CA -0.148 55.618 56.100 -0.558 0.000 0.922 137 R CB 0.198 29.978 30.300 -0.867 0.000 1.023 137 R HN 0.727 nan 8.270 nan 0.000 0.458 138 S N 3.568 118.847 115.700 -0.703 0.000 2.560 138 S HA -0.036 4.435 4.470 0.000 0.000 0.284 138 S C 1.441 175.897 174.600 -0.241 0.000 1.327 138 S CA -0.247 57.596 58.200 -0.596 0.000 1.055 138 S CB 1.038 64.041 63.200 -0.328 0.000 0.868 138 S HN 0.870 nan 8.310 nan 0.000 0.506 139 R N 2.428 122.888 120.500 -0.068 0.000 2.120 139 R HA -0.119 4.221 4.340 0.000 0.000 0.234 139 R C 0.641 176.926 176.300 -0.025 0.000 1.123 139 R CA 1.942 58.044 56.100 0.004 0.000 0.975 139 R CB -0.574 29.765 30.300 0.064 0.000 0.866 139 R HN 0.695 nan 8.270 nan 0.000 0.446 140 D N 0.892 121.269 120.400 -0.040 0.000 2.183 140 D HA -0.021 4.619 4.640 0.000 0.000 0.203 140 D C 1.882 178.151 176.300 -0.052 0.000 0.969 140 D CA 1.358 55.337 54.000 -0.035 0.000 0.842 140 D CB -0.085 40.698 40.800 -0.029 0.000 0.957 140 D HN 0.425 nan 8.370 nan 0.000 0.484 141 A N 1.142 123.910 122.820 -0.086 0.000 1.858 141 A HA -0.244 4.076 4.320 0.000 0.000 0.216 141 A C 2.157 179.690 177.584 -0.085 0.000 1.190 141 A CA 1.832 53.812 52.037 -0.096 0.000 0.617 141 A CB -0.810 18.103 19.000 -0.144 0.000 0.827 141 A HN 0.238 nan 8.150 nan 0.000 0.443 142 Q N -0.373 119.370 119.800 -0.095 0.000 2.112 142 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 142 Q C 2.071 178.058 176.000 -0.023 0.000 0.987 142 Q CA 2.038 57.804 55.803 -0.061 0.000 0.858 142 Q CB -0.374 28.342 28.738 -0.037 0.000 0.905 142 Q HN 0.588 nan 8.270 nan 0.000 0.420 143 A N 0.243 123.053 122.820 -0.017 0.000 2.067 143 A HA 0.067 4.387 4.320 0.000 0.000 0.219 143 A C 2.027 179.606 177.584 -0.008 0.000 1.158 143 A CA 1.253 53.288 52.037 -0.004 0.000 0.661 143 A CB -0.473 18.526 19.000 -0.002 0.000 0.801 143 A HN 0.524 nan 8.150 nan 0.000 0.452 144 A N -1.892 120.917 122.820 -0.019 0.000 2.251 144 A HA 0.439 4.760 4.320 0.000 0.000 0.209 144 A C 1.588 179.163 177.584 -0.015 0.000 1.187 144 A CA 1.106 53.133 52.037 -0.017 0.000 0.823 144 A CB -0.705 18.280 19.000 -0.024 0.000 0.846 144 A HN 1.742 nan 8.150 nan 0.000 0.486 145 G N -1.813 106.979 108.800 -0.013 0.000 2.184 145 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 145 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 145 G C 0.095 174.988 174.900 -0.013 0.000 0.995 145 G CA -0.074 45.022 45.100 -0.006 0.000 0.651 145 G HN 0.685 nan 8.290 nan 0.000 0.511 146 V N 1.609 121.501 119.914 -0.037 0.000 2.470 146 V HA 0.601 4.722 4.120 0.000 0.000 0.276 146 V C 0.945 176.997 176.094 -0.071 0.000 1.040 146 V CA 0.397 62.662 62.300 -0.058 0.000 1.008 146 V CB 0.931 32.696 31.823 -0.096 0.000 0.990 146 V HN 1.033 nan 8.190 nan 0.000 0.477 147 A N 5.015 127.818 122.820 -0.029 0.000 2.294 147 A HA 0.702 5.022 4.320 0.000 0.000 0.330 147 A C -0.764 176.835 177.584 0.024 0.000 1.133 147 A CA -0.749 51.302 52.037 0.023 0.000 0.836 147 A CB 0.519 19.570 19.000 0.085 0.000 1.190 147 A HN 0.804 nan 8.150 nan 0.000 0.492 148 W N 0.436 121.813 121.300 0.128 0.000 2.193 148 W HA 0.437 5.098 4.660 0.001 0.000 0.338 148 W C 0.853 177.425 176.519 0.089 0.000 1.310 148 W CA 1.711 59.150 57.345 0.157 0.000 1.243 148 W CB 0.787 30.366 29.460 0.198 0.000 1.165 148 W HN 0.959 nan 8.180 nan 0.000 0.566 149 G N 0.957 109.966 108.800 0.348 0.000 2.687 149 G HA2 0.130 4.091 3.960 0.000 0.000 0.291 149 G HA3 0.130 4.091 3.960 0.000 0.000 0.291 149 G C -0.035 174.962 174.900 0.161 0.000 1.420 149 G CA -0.548 44.666 45.100 0.191 0.000 0.796 149 G HN 0.323 nan 8.290 nan 0.000 0.485 150 E N -0.225 120.036 120.200 0.101 0.000 2.153 150 E HA -0.108 4.242 4.350 0.000 0.000 0.194 150 E C 2.677 179.342 176.600 0.108 0.000 0.988 150 E CA 1.251 57.698 56.400 0.079 0.000 0.811 150 E CB -0.143 29.587 29.700 0.049 0.000 0.746 150 E HN 0.481 nan 8.360 nan 0.000 0.466 151 A N 1.573 124.470 122.820 0.129 0.000 1.972 151 A HA -0.197 4.123 4.320 0.000 0.000 0.219 151 A C 1.792 179.509 177.584 0.221 0.000 1.169 151 A CA 1.643 53.773 52.037 0.155 0.000 0.635 151 A CB -0.254 18.832 19.000 0.144 0.000 0.810 151 A HN 0.127 nan 8.150 nan 0.000 0.446 152 D N 0.223 120.782 120.400 0.266 0.000 2.097 152 D HA -0.124 4.517 4.640 0.000 0.000 0.197 152 D C 1.912 178.294 176.300 0.136 0.000 0.984 152 D CA 1.129 55.313 54.000 0.307 0.000 0.826 152 D CB -0.302 40.852 40.800 0.591 0.000 0.973 152 D HN 0.325 nan 8.370 nan 0.000 0.460 153 I N 1.565 122.229 120.570 0.156 0.000 2.208 153 I HA -0.202 3.968 4.170 0.000 0.000 0.245 153 I C 2.441 178.620 176.117 0.102 0.000 1.097 153 I CA 1.149 62.514 61.300 0.109 0.000 1.363 153 I CB -1.641 36.384 38.000 0.042 0.000 1.051 153 I HN -0.027 nan 8.210 nan 0.000 0.413 154 T N 1.430 116.048 114.554 0.107 0.000 2.652 154 T HA -0.148 4.203 4.350 0.000 0.000 0.267 154 T C 2.053 176.843 174.700 0.150 0.000 1.039 154 T CA 1.842 64.002 62.100 0.101 0.000 1.153 154 T CB -0.375 68.546 68.868 0.090 0.000 0.863 154 T HN 0.467 nan 8.240 nan 0.000 0.428 155 A N 0.842 123.809 122.820 0.244 0.000 1.902 155 A HA -0.021 4.299 4.320 0.000 0.000 0.217 155 A C 2.293 180.113 177.584 0.394 0.000 1.181 155 A CA 1.245 53.572 52.037 0.485 0.000 0.623 155 A CB -0.785 18.628 19.000 0.689 0.000 0.818 155 A HN 0.532 nan 8.150 nan 0.000 0.443 156 I N -0.535 120.088 120.570 0.088 0.000 2.179 156 I HA -0.284 3.887 4.170 0.000 0.000 0.242 156 I C 2.471 178.688 176.117 0.166 0.000 1.088 156 I CA 1.666 63.002 61.300 0.060 0.000 1.357 156 I CB -0.261 37.720 38.000 -0.031 0.000 1.051 156 I HN 0.275 nan 8.210 nan 0.000 0.409 157 K N 0.259 120.747 120.400 0.145 0.000 2.063 157 K HA -0.225 4.095 4.320 0.000 0.000 0.208 157 K C 2.286 178.965 176.600 0.131 0.000 1.048 157 K CA 1.348 57.712 56.287 0.127 0.000 0.928 157 K CB -0.232 32.323 32.500 0.091 0.000 0.713 157 K HN 0.209 nan 8.250 nan 0.000 0.442 158 R N 1.112 121.696 120.500 0.140 0.000 2.081 158 R HA -0.106 4.234 4.340 0.000 0.000 0.235 158 R C 2.207 178.659 176.300 0.254 0.000 1.131 158 R CA 1.154 57.308 56.100 0.090 0.000 0.960 158 R CB -0.202 30.023 30.300 -0.126 0.000 0.856 158 R HN 0.111 nan 8.270 nan 0.000 0.436 159 L N -0.150 121.345 121.223 0.454 0.000 2.046 159 L HA -0.173 4.167 4.340 0.000 0.000 0.208 159 L C 2.676 179.798 176.870 0.420 0.000 1.077 159 L CA 1.525 56.713 54.840 0.579 0.000 0.747 159 L CB -0.541 41.839 42.059 0.534 0.000 0.896 159 L HN 0.245 nan 8.230 nan 0.000 0.432 160 S N -0.231 115.628 115.700 0.265 0.000 2.370 160 S HA -0.227 4.243 4.470 0.000 0.000 0.226 160 S C 1.654 176.319 174.600 0.108 0.000 1.033 160 S CA 1.812 60.114 58.200 0.169 0.000 1.011 160 S CB -0.271 63.006 63.200 0.129 0.000 0.852 160 S HN 0.412 nan 8.310 nan 0.000 0.457 161 D N 0.872 121.331 120.400 0.099 0.000 2.219 161 D HA -0.014 4.627 4.640 0.000 0.000 0.205 161 D C 1.725 178.032 176.300 0.011 0.000 0.970 161 D CA 0.890 54.916 54.000 0.044 0.000 0.851 161 D CB -0.291 40.528 40.800 0.032 0.000 0.943 161 D HN 0.507 nan 8.370 nan 0.000 0.488 162 M N -1.068 118.549 119.600 0.028 0.000 2.557 162 M HA 0.088 4.568 4.480 0.000 0.000 0.259 162 M C 1.267 177.415 176.300 -0.253 0.000 1.086 162 M CA 1.008 56.260 55.300 -0.079 0.000 1.096 162 M CB 0.437 33.029 32.600 -0.015 0.000 1.424 162 M HN 0.151 nan 8.290 nan 0.000 0.488 163 G N 0.019 108.708 108.800 -0.186 0.000 2.184 163 G HA2 -0.192 3.769 3.960 0.000 0.000 0.206 163 G HA3 -0.192 3.769 3.960 0.000 0.000 0.206 163 G C -0.056 174.717 174.900 -0.211 0.000 0.995 163 G CA -0.772 44.206 45.100 -0.203 0.000 0.651 163 G HN 0.362 nan 8.290 nan 0.000 0.511 164 F N 1.591 121.548 119.950 0.011 0.000 2.418 164 F HA 0.474 5.002 4.527 0.000 0.000 0.341 164 F C 1.210 176.961 175.800 -0.082 0.000 1.120 164 F CA -0.312 57.668 58.000 -0.033 0.000 1.232 164 F CB 0.800 39.801 39.000 0.003 0.000 1.175 164 F HN -0.184 nan 8.300 nan 0.000 0.569 165 K N 2.362 122.782 120.400 0.034 0.000 2.312 165 K HA 0.370 4.690 4.320 0.000 0.000 0.287 165 K C -0.957 175.605 176.600 -0.064 0.000 1.062 165 K CA -0.399 55.806 56.287 -0.137 0.000 0.934 165 K CB 1.025 33.205 32.500 -0.533 0.000 1.027 165 K HN 0.303 nan 8.250 nan 0.000 0.478 166 V N 3.219 123.121 119.914 -0.020 0.000 2.394 166 V HA 0.173 4.293 4.120 0.000 0.000 0.282 166 V C 0.177 176.209 176.094 -0.104 0.000 1.031 166 V CA -0.669 61.609 62.300 -0.036 0.000 0.881 166 V CB 1.619 33.453 31.823 0.019 0.000 0.982 166 V HN 0.734 nan 8.190 nan 0.000 0.451 167 T N 4.404 118.885 114.554 -0.121 0.000 2.867 167 T HA 0.593 4.943 4.350 0.000 0.000 0.282 167 T C -0.324 174.286 174.700 -0.149 0.000 1.000 167 T CA -0.285 61.706 62.100 -0.181 0.000 1.042 167 T CB 1.657 70.446 68.868 -0.131 0.000 0.973 167 T HN 0.373 nan 8.240 nan 0.000 0.465 168 V N 2.631 122.380 119.914 -0.276 0.000 2.555 168 V HA 0.824 4.944 4.120 0.000 0.000 0.302 168 V C 0.160 176.261 176.094 0.011 0.000 1.038 168 V CA -0.453 61.754 62.300 -0.155 0.000 0.887 168 V CB 1.936 33.401 31.823 -0.596 0.000 0.991 168 V HN 1.009 nan 8.190 nan 0.000 0.434 169 T N 2.160 116.885 114.554 0.285 0.000 2.830 169 T HA 0.695 5.045 4.350 0.000 0.000 0.322 169 T C -0.602 174.506 174.700 0.680 0.000 1.501 169 T CA 0.241 62.538 62.100 0.329 0.000 1.036 169 T CB 1.708 70.631 68.868 0.092 0.000 1.379 169 T HN 1.748 nan 8.240 nan 0.000 0.493 170 G N 0.890 110.039 108.800 0.582 0.000 2.244 170 G HA2 0.450 4.411 3.960 0.000 0.000 0.236 170 G HA3 0.450 4.411 3.960 0.000 0.000 0.236 170 G C 0.808 176.013 174.900 0.508 0.000 1.632 170 G CA 0.543 45.977 45.100 0.556 0.000 1.231 170 G HN 1.991 nan 8.290 nan 0.000 0.635 171 G N -0.082 108.925 108.800 0.346 0.000 2.225 171 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 171 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 171 G C 0.707 175.830 174.900 0.372 0.000 1.024 171 G CA 0.545 45.822 45.100 0.296 0.000 0.784 171 G HN 1.450 nan 8.290 nan 0.000 0.507 172 L N -0.028 121.421 121.223 0.375 0.000 2.499 172 L HA 0.408 4.748 4.340 0.000 0.000 0.273 172 L C 1.065 178.135 176.870 0.335 0.000 1.195 172 L CA 0.523 55.558 54.840 0.325 0.000 0.882 172 L CB 0.627 42.816 42.059 0.217 0.000 1.133 172 L HN 0.430 nan 8.230 nan 0.000 0.483 173 A N 2.760 125.750 122.820 0.283 0.000 2.322 173 A HA 0.433 4.753 4.320 0.000 0.000 0.327 173 A C 0.505 178.109 177.584 0.034 0.000 1.134 173 A CA -0.708 51.457 52.037 0.213 0.000 0.831 173 A CB 1.048 20.123 19.000 0.125 0.000 1.288 173 A HN 0.705 nan 8.150 nan 0.000 0.472 174 L N 0.190 121.233 121.223 -0.300 0.000 2.051 174 L HA -0.178 4.163 4.340 0.000 0.000 0.214 174 L C 1.808 178.524 176.870 -0.258 0.000 1.076 174 L CA 2.575 57.054 54.840 -0.602 0.000 0.758 174 L CB -0.608 41.114 42.059 -0.562 0.000 0.890 174 L HN 0.839 nan 8.230 nan 0.000 0.433 175 E N -0.438 119.686 120.200 -0.127 0.000 2.347 175 E HA -0.130 4.220 4.350 0.000 0.000 0.196 175 E C 1.660 178.240 176.600 -0.033 0.000 1.008 175 E CA 0.872 57.231 56.400 -0.068 0.000 0.852 175 E CB -0.239 29.442 29.700 -0.032 0.000 0.783 175 E HN 0.560 nan 8.360 nan 0.000 0.505 176 D N -0.136 120.262 120.400 -0.004 0.000 2.317 176 D HA -0.033 4.607 4.640 0.000 0.000 0.211 176 D C 1.742 178.075 176.300 0.055 0.000 0.966 176 D CA 0.317 54.330 54.000 0.022 0.000 0.876 176 D CB 0.078 40.913 40.800 0.058 0.000 0.927 176 D HN 0.231 nan 8.370 nan 0.000 0.519 177 L N 0.897 122.131 121.223 0.019 0.000 2.042 177 L HA -0.149 4.191 4.340 0.000 0.000 0.210 177 L C -0.467 176.510 176.870 0.179 0.000 1.076 177 L CA 1.366 56.243 54.840 0.061 0.000 0.749 177 L CB -1.673 40.341 42.059 -0.075 0.000 0.893 177 L HN 0.036 nan 8.230 nan 0.000 0.432 178 P HA -0.147 nan 4.420 nan 0.000 0.222 178 P C 1.832 179.073 177.300 -0.098 0.000 1.147 178 P CA 1.050 64.125 63.100 -0.042 0.000 0.790 178 P CB 0.053 31.712 31.700 -0.068 0.000 0.780 179 L N -2.264 118.832 121.223 -0.212 0.000 2.081 179 L HA -0.168 4.172 4.340 0.000 0.000 0.212 179 L C 1.599 178.177 176.870 -0.488 0.000 1.080 179 L CA 1.580 56.138 54.840 -0.470 0.000 0.754 179 L CB -0.785 40.746 42.059 -0.881 0.000 0.893 179 L HN -0.023 nan 8.230 nan 0.000 0.433 180 F N -0.901 119.132 119.950 0.137 0.000 2.693 180 F HA 0.144 4.671 4.527 0.000 0.000 0.303 180 F C 1.241 177.212 175.800 0.285 0.000 1.097 180 F CA -0.413 57.754 58.000 0.277 0.000 1.330 180 F CB -0.245 39.057 39.000 0.503 0.000 1.067 180 F HN -0.131 nan 8.300 nan 0.000 0.565 181 K N 0.733 121.181 120.400 0.080 0.000 2.436 181 K HA 0.291 4.612 4.320 0.000 0.000 0.275 181 K C 1.326 177.842 176.600 -0.141 0.000 0.999 181 K CA 1.087 57.196 56.287 -0.297 0.000 0.980 181 K CB 0.301 32.586 32.500 -0.358 0.000 0.919 181 K HN 0.397 nan 8.250 nan 0.000 0.484 182 G N 3.349 112.009 108.800 -0.234 0.000 2.217 182 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 182 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 182 G C 0.117 175.092 174.900 0.125 0.000 0.990 182 G CA 0.216 45.282 45.100 -0.057 0.000 0.627 182 G HN 0.577 nan 8.290 nan 0.000 0.522 183 I N 2.436 123.176 120.570 0.283 0.000 2.353 183 I HA 0.325 4.495 4.170 0.000 0.000 0.293 183 I C -1.742 174.639 176.117 0.440 0.000 0.992 183 I CA -2.414 59.076 61.300 0.317 0.000 1.268 183 I CB 1.730 39.918 38.000 0.314 0.000 1.387 183 I HN -0.133 nan 8.210 nan 0.000 0.478 184 P HA 0.138 nan 4.420 nan 0.000 0.226 184 P C -0.237 177.100 177.300 0.062 0.000 1.783 184 P CA -0.159 63.065 63.100 0.207 0.000 0.980 184 P CB -0.455 31.329 31.700 0.139 0.000 1.967 185 I N 1.523 122.074 120.570 -0.032 0.000 2.683 185 I HA -0.067 4.103 4.170 0.000 0.000 0.286 185 I C 2.173 178.115 176.117 -0.292 0.000 1.175 185 I CA 0.287 61.416 61.300 -0.284 0.000 1.429 185 I CB -0.501 37.086 38.000 -0.687 0.000 1.371 185 I HN 0.393 nan 8.210 nan 0.000 0.569 186 H N 5.825 124.708 119.070 -0.313 0.000 2.333 186 H HA 0.113 4.669 4.556 0.000 0.000 0.302 186 H C -0.278 174.896 175.328 -0.258 0.000 1.075 186 H CA 0.927 56.838 56.048 -0.228 0.000 1.348 186 H CB 0.901 30.566 29.762 -0.161 0.000 1.393 186 H HN 0.352 nan 8.280 nan 0.000 0.509 187 V N 0.614 120.305 119.914 -0.373 0.000 2.932 187 V HA 0.206 4.326 4.120 0.000 0.000 0.307 187 V C -1.303 174.480 176.094 -0.519 0.000 1.147 187 V CA -0.697 61.380 62.300 -0.372 0.000 0.951 187 V CB 2.210 33.908 31.823 -0.209 0.000 1.031 187 V HN 0.112 nan 8.190 nan 0.000 0.426 188 F N 3.626 123.431 119.950 -0.242 0.000 2.436 188 F HA 0.635 5.162 4.527 0.000 0.000 0.340 188 F C 0.263 175.924 175.800 -0.233 0.000 1.113 188 F CA -0.493 57.358 58.000 -0.248 0.000 1.022 188 F CB 1.528 40.380 39.000 -0.246 0.000 1.128 188 F HN 0.225 nan 8.300 nan 0.000 0.466 189 I N 3.258 123.817 120.570 -0.019 0.000 2.385 189 I HA 0.601 4.771 4.170 0.000 0.000 0.294 189 I C -0.230 175.800 176.117 -0.145 0.000 0.988 189 I CA -0.680 60.565 61.300 -0.093 0.000 1.265 189 I CB 1.489 39.444 38.000 -0.075 0.000 1.388 189 I HN 0.618 nan 8.210 nan 0.000 0.480 190 A N 4.212 126.878 122.820 -0.257 0.000 2.335 190 A HA 0.736 5.057 4.320 0.000 0.000 0.304 190 A C 0.245 177.733 177.584 -0.160 0.000 1.118 190 A CA -0.302 51.572 52.037 -0.272 0.000 0.757 190 A CB 1.325 19.950 19.000 -0.624 0.000 1.188 190 A HN 0.874 nan 8.150 nan 0.000 0.460 191 G N 0.866 109.622 108.800 -0.073 0.000 2.571 191 G HA2 0.106 4.066 3.960 0.000 0.000 0.225 191 G HA3 0.106 4.066 3.960 0.000 0.000 0.225 191 G C 1.207 176.099 174.900 -0.014 0.000 1.731 191 G CA 0.121 45.194 45.100 -0.046 0.000 0.858 191 G HN 0.678 nan 8.290 nan 0.000 0.611 192 R N 0.845 121.357 120.500 0.020 0.000 2.103 192 R HA -0.128 4.212 4.340 0.000 0.000 0.242 192 R C 2.952 179.287 176.300 0.058 0.000 1.142 192 R CA 1.954 58.078 56.100 0.039 0.000 0.960 192 R CB -0.378 29.956 30.300 0.057 0.000 0.858 192 R HN 0.485 nan 8.270 nan 0.000 0.439 193 S N -0.246 115.506 115.700 0.086 0.000 2.515 193 S HA -0.026 4.444 4.470 0.000 0.000 0.231 193 S C 1.789 176.479 174.600 0.151 0.000 0.987 193 S CA 0.698 58.987 58.200 0.150 0.000 0.936 193 S CB -0.131 63.228 63.200 0.265 0.000 0.766 193 S HN 0.244 nan 8.310 nan 0.000 0.528 194 I N 0.713 121.321 120.570 0.064 0.000 2.681 194 I HA 0.095 4.265 4.170 0.000 0.000 0.247 194 I C 2.907 179.040 176.117 0.027 0.000 1.091 194 I CA 0.157 61.483 61.300 0.043 0.000 1.442 194 I CB -0.128 37.852 38.000 -0.033 0.000 1.219 194 I HN 0.157 nan 8.210 nan 0.000 0.451 195 R N 0.929 121.434 120.500 0.007 0.000 2.105 195 R HA -0.157 4.184 4.340 0.000 0.000 0.239 195 R C 0.885 177.195 176.300 0.018 0.000 1.135 195 R CA 1.393 57.496 56.100 0.005 0.000 0.967 195 R CB -0.272 30.025 30.300 -0.005 0.000 0.861 195 R HN 0.364 nan 8.270 nan 0.000 0.442 196 D N -0.041 120.376 120.400 0.027 0.000 2.349 196 D HA 0.132 4.772 4.640 0.000 0.000 0.214 196 D C 0.054 176.376 176.300 0.036 0.000 1.063 196 D CA 0.079 54.097 54.000 0.030 0.000 0.847 196 D CB 0.332 41.151 40.800 0.032 0.000 0.933 196 D HN 0.147 nan 8.370 nan 0.000 0.513 197 A N 0.653 123.499 122.820 0.044 0.000 2.445 197 A HA 0.453 4.774 4.320 0.000 0.000 0.242 197 A C 1.681 179.286 177.584 0.033 0.000 1.075 197 A CA 0.302 52.367 52.037 0.046 0.000 0.777 197 A CB 0.639 19.675 19.000 0.059 0.000 1.013 197 A HN 0.137 nan 8.150 nan 0.000 0.493 198 A N 1.423 124.260 122.820 0.029 0.000 1.948 198 A HA 0.031 4.352 4.320 0.000 0.000 0.220 198 A C 1.529 179.126 177.584 0.022 0.000 1.177 198 A CA 2.187 54.238 52.037 0.023 0.000 0.636 198 A CB -0.336 18.675 19.000 0.019 0.000 0.815 198 A HN 1.438 nan 8.150 nan 0.000 0.449 199 S N -1.100 114.615 115.700 0.025 0.000 2.542 199 S HA 0.510 4.980 4.470 0.000 0.000 0.245 199 S C -2.142 172.478 174.600 0.033 0.000 1.325 199 S CA -1.382 56.833 58.200 0.025 0.000 1.176 199 S CB 1.035 64.247 63.200 0.021 0.000 1.045 199 S HN 0.048 nan 8.310 nan 0.000 0.481 200 P HA -0.124 nan 4.420 nan 0.000 0.216 200 P C 1.486 178.808 177.300 0.037 0.000 1.150 200 P CA 0.818 63.939 63.100 0.035 0.000 0.843 200 P CB 0.160 31.874 31.700 0.022 0.000 0.787 201 V N -0.003 119.928 119.914 0.028 0.000 2.295 201 V HA -0.246 3.875 4.120 0.000 0.000 0.246 201 V C 2.469 178.585 176.094 0.036 0.000 1.049 201 V CA 1.954 64.270 62.300 0.027 0.000 1.024 201 V CB -1.112 30.723 31.823 0.020 0.000 0.648 201 V HN 0.206 nan 8.190 nan 0.000 0.447 202 E N 0.237 120.456 120.200 0.033 0.000 2.077 202 E HA -0.236 4.114 4.350 0.000 0.000 0.193 202 E C 2.240 178.868 176.600 0.047 0.000 0.989 202 E CA 1.400 57.818 56.400 0.030 0.000 0.800 202 E CB -0.214 29.497 29.700 0.019 0.000 0.746 202 E HN 0.561 nan 8.360 nan 0.000 0.452 203 A N 1.209 124.072 122.820 0.073 0.000 1.877 203 A HA -0.120 4.200 4.320 0.000 0.000 0.216 203 A C 2.402 180.135 177.584 0.249 0.000 1.186 203 A CA 1.913 54.032 52.037 0.136 0.000 0.620 203 A CB -0.823 18.275 19.000 0.163 0.000 0.822 203 A HN 0.419 nan 8.150 nan 0.000 0.443 204 A N -0.381 122.543 122.820 0.174 0.000 1.902 204 A HA -0.153 4.168 4.320 0.000 0.000 0.217 204 A C 2.259 179.932 177.584 0.148 0.000 1.181 204 A CA 1.532 53.665 52.037 0.159 0.000 0.623 204 A CB -0.466 18.564 19.000 0.049 0.000 0.818 204 A HN 0.537 nan 8.150 nan 0.000 0.443 205 R N -0.693 119.861 120.500 0.089 0.000 2.096 205 R HA -0.140 4.200 4.340 0.000 0.000 0.235 205 R C 2.479 178.813 176.300 0.056 0.000 1.127 205 R CA 1.614 57.751 56.100 0.062 0.000 0.968 205 R CB -0.319 30.003 30.300 0.037 0.000 0.861 205 R HN 0.686 nan 8.270 nan 0.000 0.440 206 Q N -0.440 119.381 119.800 0.035 0.000 2.096 206 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 206 Q C 1.827 177.788 176.000 -0.066 0.000 0.982 206 Q CA 1.586 57.365 55.803 -0.041 0.000 0.850 206 Q CB -0.134 28.535 28.738 -0.114 0.000 0.901 206 Q HN 0.290 nan 8.270 nan 0.000 0.422 207 F N 1.070 121.006 119.950 -0.024 0.000 2.102 207 F HA -0.207 4.320 4.527 0.001 0.000 0.298 207 F C 2.371 178.156 175.800 -0.025 0.000 1.105 207 F CA 1.172 59.146 58.000 -0.043 0.000 1.239 207 F CB 0.017 38.985 39.000 -0.052 0.000 0.991 207 F HN -0.070 nan 8.300 nan 0.000 0.474 208 K N -0.074 120.432 120.400 0.177 0.000 2.057 208 K HA -0.178 4.142 4.320 0.000 0.000 0.207 208 K C 2.200 178.852 176.600 0.086 0.000 1.049 208 K CA 1.109 57.461 56.287 0.108 0.000 0.931 208 K CB -0.394 32.150 32.500 0.074 0.000 0.714 208 K HN 0.199 nan 8.250 nan 0.000 0.440 209 R N 0.668 121.205 120.500 0.062 0.000 2.080 209 R HA -0.135 4.205 4.340 0.000 0.000 0.236 209 R C 2.537 178.870 176.300 0.054 0.000 1.137 209 R CA 1.984 58.111 56.100 0.045 0.000 0.943 209 R CB -0.367 29.944 30.300 0.018 0.000 0.846 209 R HN 0.058 nan 8.270 nan 0.000 0.431 210 S N -0.053 115.668 115.700 0.035 0.000 2.368 210 S HA -0.095 4.375 4.470 0.000 0.000 0.225 210 S C 1.933 176.625 174.600 0.154 0.000 1.030 210 S CA 1.313 59.539 58.200 0.043 0.000 0.999 210 S CB -0.216 62.961 63.200 -0.039 0.000 0.844 210 S HN 0.354 nan 8.310 nan 0.000 0.459 211 I N 1.598 122.281 120.570 0.189 0.000 2.208 211 I HA -0.202 3.968 4.170 0.000 0.000 0.245 211 I C 2.762 179.097 176.117 0.362 0.000 1.097 211 I CA 1.231 62.728 61.300 0.329 0.000 1.363 211 I CB -0.487 37.609 38.000 0.160 0.000 1.051 211 I HN 0.384 nan 8.210 nan 0.000 0.413 212 A N -0.056 122.888 122.820 0.207 0.000 1.933 212 A HA -0.245 4.075 4.320 0.000 0.000 0.218 212 A C 2.268 179.947 177.584 0.158 0.000 1.175 212 A CA 1.749 53.888 52.037 0.171 0.000 0.628 212 A CB -0.557 18.506 19.000 0.105 0.000 0.814 212 A HN 0.444 nan 8.150 nan 0.000 0.444 213 E N -0.476 119.799 120.200 0.126 0.000 2.051 213 E HA -0.118 4.233 4.350 0.000 0.000 0.192 213 E C 1.834 178.466 176.600 0.053 0.000 0.991 213 E CA 1.141 57.583 56.400 0.071 0.000 0.799 213 E CB -0.137 29.587 29.700 0.039 0.000 0.748 213 E HN 0.632 nan 8.360 nan 0.000 0.449 214 L N -0.612 120.666 121.223 0.092 0.000 2.270 214 L HA 0.025 4.365 4.340 0.000 0.000 0.210 214 L C 1.147 177.845 176.870 -0.287 0.000 1.104 214 L CA 0.137 54.899 54.840 -0.130 0.000 0.804 214 L CB 0.030 41.948 42.059 -0.236 0.000 0.937 214 L HN 0.147 nan 8.230 nan 0.000 0.450 215 W N 0.000 121.341 121.300 0.068 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.390 57.345 0.075 0.000 1.226 215 W CB 0.000 29.522 29.460 0.103 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535