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 1e2n_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKXXXXXX XLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXPQ SNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.392 176.300 0.154 0.000 1.140 46 M CA 0.000 55.345 55.300 0.075 0.000 0.988 46 M CB 0.000 32.637 32.600 0.062 0.000 1.302 47 P HA 0.459 nan 4.420 nan 0.000 0.274 47 P C -0.484 176.882 177.300 0.110 0.000 1.237 47 P CA -0.025 63.132 63.100 0.095 0.000 0.793 47 P CB 0.248 31.984 31.700 0.060 0.000 0.977 48 T N -0.901 113.680 114.554 0.046 0.000 2.925 48 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 48 T C -0.541 174.153 174.700 -0.009 0.000 1.021 48 T CA -0.820 61.269 62.100 -0.020 0.000 1.042 48 T CB 1.170 69.981 68.868 -0.095 0.000 1.037 48 T HN 0.307 nan 8.240 nan 0.000 0.481 49 L N 1.916 123.133 121.223 -0.011 0.000 2.362 49 L HA 0.814 5.154 4.340 -0.000 0.000 0.271 49 L C -1.632 175.243 176.870 0.008 0.000 1.002 49 L CA -1.177 53.668 54.840 0.008 0.000 0.818 49 L CB 1.919 44.001 42.059 0.039 0.000 1.298 49 L HN 0.787 nan 8.230 nan 0.000 0.420 50 L N 4.781 126.008 121.223 0.006 0.000 2.342 50 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 50 L C -0.927 175.964 176.870 0.034 0.000 0.997 50 L CA -0.159 54.690 54.840 0.015 0.000 0.838 50 L CB 1.008 43.060 42.059 -0.013 0.000 1.224 50 L HN 0.614 nan 8.230 nan 0.000 0.416 51 R N 4.553 125.105 120.500 0.087 0.000 2.338 51 R HA 0.753 5.093 4.340 -0.000 0.000 0.317 51 R C -1.330 175.022 176.300 0.088 0.000 0.968 51 R CA -0.850 55.315 56.100 0.108 0.000 0.849 51 R CB 1.942 32.351 30.300 0.183 0.000 1.128 51 R HN 0.422 nan 8.270 nan 0.000 0.448 52 V N 4.050 123.982 119.914 0.031 0.000 2.483 52 V HA 0.314 4.434 4.120 -0.000 0.000 0.297 52 V C -1.171 174.974 176.094 0.085 0.000 1.027 52 V CA -1.009 61.347 62.300 0.093 0.000 0.855 52 V CB 1.272 33.131 31.823 0.062 0.000 0.995 52 V HN 0.610 nan 8.190 nan 0.000 0.424 53 Y N 4.478 124.931 120.300 0.256 0.000 2.342 53 Y HA 0.557 5.107 4.550 -0.001 0.000 0.338 53 Y C 0.247 176.267 175.900 0.199 0.000 0.965 53 Y CA -1.080 57.168 58.100 0.246 0.000 1.159 53 Y CB 1.150 39.707 38.460 0.163 0.000 1.157 53 Y HN 0.389 nan 8.280 nan 0.000 0.486 54 I N 4.028 124.789 120.570 0.319 0.000 2.371 54 I HA 0.210 4.379 4.170 -0.000 0.000 0.290 54 I C 0.151 176.407 176.117 0.231 0.000 1.028 54 I CA 0.097 61.545 61.300 0.246 0.000 1.345 54 I CB 0.883 39.010 38.000 0.211 0.000 1.407 54 I HN 0.728 nan 8.210 nan 0.000 0.501 55 D N 2.974 123.479 120.400 0.175 0.000 3.225 55 D HA 0.664 5.304 4.640 -0.000 0.000 0.294 55 D C -0.155 176.082 176.300 -0.105 0.000 1.306 55 D CA 0.499 54.559 54.000 0.101 0.000 1.019 55 D CB 2.312 43.219 40.800 0.177 0.000 1.344 55 D HN 0.695 nan 8.370 nan 0.000 0.615 56 G N 0.234 108.700 108.800 -0.556 0.000 2.631 56 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.504 56 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.504 56 G C -2.845 171.489 174.900 -0.943 0.000 1.306 56 G CA -0.681 43.706 45.100 -1.189 0.000 0.897 56 G HN 0.396 nan 8.290 nan 0.000 0.520 57 P HA 0.194 nan 4.420 nan 0.000 0.267 57 P C 0.369 177.596 177.300 -0.121 0.000 1.200 57 P CA 0.076 63.023 63.100 -0.255 0.000 0.772 57 P CB 0.150 31.796 31.700 -0.090 0.000 0.855 58 H N 0.424 119.591 119.070 0.162 0.000 2.671 58 H HA 0.266 4.821 4.556 -0.001 0.000 0.372 58 H C 1.129 176.568 175.328 0.184 0.000 1.227 58 H CA -0.071 56.066 56.048 0.148 0.000 1.426 58 H CB -0.332 29.547 29.762 0.195 0.000 1.480 58 H HN 0.773 nan 8.280 nan 0.000 0.611 59 G N 1.065 109.993 108.800 0.214 0.000 2.143 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 59 G C 0.725 175.515 174.900 -0.184 0.000 0.991 59 G CA 0.572 45.749 45.100 0.128 0.000 0.689 59 G HN 0.624 nan 8.290 nan 0.000 0.522 60 M N -0.560 118.790 119.600 -0.417 0.000 2.492 60 M HA 0.344 4.824 4.480 -0.000 0.000 0.255 60 M C 1.836 177.753 176.300 -0.638 0.000 1.139 60 M CA 1.365 56.256 55.300 -0.682 0.000 1.096 60 M CB 0.565 32.637 32.600 -0.881 0.000 1.360 60 M HN 1.155 nan 8.290 nan 0.000 0.480 61 G N 1.293 109.802 108.800 -0.485 0.000 2.147 61 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.128 61 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.128 61 G C 0.681 175.466 174.900 -0.193 0.000 1.026 61 G CA 0.314 45.264 45.100 -0.251 0.000 0.693 61 G HN 0.399 nan 8.290 nan 0.000 0.499 62 K N 0.026 120.248 120.400 -0.298 0.000 2.057 62 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 62 K C 2.325 178.958 176.600 0.055 0.000 1.050 62 K CA 1.999 58.257 56.287 -0.048 0.000 0.935 62 K CB -0.323 32.141 32.500 -0.061 0.000 0.715 62 K HN 0.245 nan 8.250 nan 0.000 0.439 63 T N 0.658 115.243 114.554 0.052 0.000 2.737 63 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 63 T C 1.843 176.558 174.700 0.025 0.000 1.038 63 T CA 1.899 64.050 62.100 0.084 0.000 1.144 63 T CB -0.498 68.445 68.868 0.125 0.000 0.866 63 T HN 0.357 nan 8.240 nan 0.000 0.434 64 T N 2.105 116.675 114.554 0.026 0.000 2.652 64 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 64 T C 2.296 176.997 174.700 0.001 0.000 1.039 64 T CA 1.847 63.956 62.100 0.014 0.000 1.153 64 T CB -0.867 68.014 68.868 0.021 0.000 0.863 64 T HN 0.418 nan 8.240 nan 0.000 0.428 65 T N 1.875 116.454 114.554 0.042 0.000 2.635 65 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 65 T C 2.282 176.960 174.700 -0.038 0.000 1.040 65 T CA 1.848 63.975 62.100 0.046 0.000 1.156 65 T CB -0.868 68.103 68.868 0.172 0.000 0.863 65 T HN 0.417 nan 8.240 nan 0.000 0.430 66 T N 2.186 116.691 114.554 -0.082 0.000 2.684 66 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 66 T C 2.199 176.698 174.700 -0.335 0.000 1.036 66 T CA 0.980 62.933 62.100 -0.245 0.000 1.148 66 T CB -0.279 68.348 68.868 -0.402 0.000 0.863 66 T HN 0.310 nan 8.240 nan 0.000 0.436 67 Q N 0.666 120.300 119.800 -0.277 0.000 2.084 67 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 67 Q C 2.530 178.458 176.000 -0.121 0.000 0.978 67 Q CA 1.118 56.802 55.803 -0.199 0.000 0.844 67 Q CB -0.610 28.079 28.738 -0.082 0.000 0.898 67 Q HN 0.516 nan 8.270 nan 0.000 0.426 68 L N 0.321 121.493 121.223 -0.085 0.000 2.083 68 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 68 L C 2.416 179.242 176.870 -0.072 0.000 1.083 68 L CA 0.560 55.364 54.840 -0.059 0.000 0.752 68 L CB -0.555 41.481 42.059 -0.038 0.000 0.899 68 L HN 0.242 nan 8.230 nan 0.000 0.433 69 L N 0.019 121.185 121.223 -0.095 0.000 1.994 69 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 69 L C 2.592 179.402 176.870 -0.099 0.000 1.071 69 L CA 1.892 56.675 54.840 -0.096 0.000 0.745 69 L CB -0.606 41.386 42.059 -0.112 0.000 0.892 69 L HN 0.045 nan 8.230 nan 0.000 0.431 70 V N 0.815 120.650 119.914 -0.132 0.000 2.380 70 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 70 V C 2.993 179.048 176.094 -0.066 0.000 1.063 70 V CA 1.630 63.867 62.300 -0.106 0.000 1.055 70 V CB -1.295 30.451 31.823 -0.128 0.000 0.657 70 V HN 0.604 nan 8.190 nan 0.000 0.455 71 A N -0.349 122.435 122.820 -0.061 0.000 1.933 71 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 71 A C 2.211 179.773 177.584 -0.036 0.000 1.175 71 A CA 1.744 53.757 52.037 -0.039 0.000 0.628 71 A CB -0.480 18.499 19.000 -0.034 0.000 0.814 71 A HN 0.525 nan 8.150 nan 0.000 0.444 72 L N -0.612 120.586 121.223 -0.042 0.000 2.056 72 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 72 L C 1.983 178.832 176.870 -0.034 0.000 1.078 72 L CA 0.481 55.299 54.840 -0.037 0.000 0.749 72 L CB -1.060 40.974 42.059 -0.041 0.000 0.901 72 L HN 0.494 nan 8.230 nan 0.000 0.433 73 G N -0.881 107.895 108.800 -0.039 0.000 2.611 73 G HA2 0.185 4.145 3.960 -0.000 0.000 0.273 73 G HA3 0.185 4.145 3.960 -0.000 0.000 0.273 73 G C -0.093 174.790 174.900 -0.028 0.000 1.305 73 G CA -0.214 44.865 45.100 -0.035 0.000 1.010 73 G HN 0.130 nan 8.290 nan 0.000 0.509 74 S N -1.625 114.060 115.700 -0.026 0.000 2.681 74 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 74 S C 1.872 176.459 174.600 -0.020 0.000 1.209 74 S CA -0.381 57.807 58.200 -0.021 0.000 0.988 74 S CB 0.911 64.100 63.200 -0.018 0.000 1.006 74 S HN 0.499 nan 8.310 nan 0.000 0.558 75 R N 1.208 121.698 120.500 -0.016 0.000 2.103 75 R HA -0.048 4.291 4.340 -0.000 0.000 0.234 75 R C 1.399 177.688 176.300 -0.019 0.000 1.132 75 R CA 2.410 58.501 56.100 -0.015 0.000 0.925 75 R CB -0.532 29.761 30.300 -0.011 0.000 0.842 75 R HN 0.639 nan 8.270 nan 0.000 0.430 76 D N 0.040 120.428 120.400 -0.019 0.000 2.349 76 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 76 D C 0.288 176.572 176.300 -0.026 0.000 1.029 76 D CA 0.877 54.864 54.000 -0.022 0.000 0.879 76 D CB 0.084 40.874 40.800 -0.017 0.000 0.906 76 D HN 0.471 nan 8.370 nan 0.000 0.528 77 D N 0.042 120.426 120.400 -0.028 0.000 2.360 77 D HA 0.079 4.719 4.640 -0.000 0.000 0.210 77 D C 0.627 176.902 176.300 -0.041 0.000 1.047 77 D CA -0.142 53.840 54.000 -0.031 0.000 0.854 77 D CB 0.746 41.529 40.800 -0.028 0.000 0.936 77 D HN 0.146 nan 8.370 nan 0.000 0.514 78 I N 0.669 121.213 120.570 -0.044 0.000 2.611 78 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 78 I C -1.805 174.280 176.117 -0.053 0.000 1.184 78 I CA -0.923 60.343 61.300 -0.056 0.000 1.054 78 I CB 1.755 39.720 38.000 -0.058 0.000 1.257 78 I HN -0.270 nan 8.210 nan 0.000 0.435 79 V N 7.016 126.884 119.914 -0.076 0.000 2.667 79 V HA 0.422 4.542 4.120 -0.000 0.000 0.308 79 V C -1.089 174.967 176.094 -0.063 0.000 1.048 79 V CA -0.723 61.535 62.300 -0.070 0.000 0.928 79 V CB 1.814 33.574 31.823 -0.105 0.000 1.004 79 V HN 0.582 nan 8.190 nan 0.000 0.444 80 Y N 3.315 123.504 120.300 -0.184 0.000 2.328 80 Y HA 0.629 5.179 4.550 -0.001 0.000 0.337 80 Y C -0.384 175.377 175.900 -0.232 0.000 0.966 80 Y CA -1.501 56.477 58.100 -0.204 0.000 1.136 80 Y CB 1.726 40.121 38.460 -0.108 0.000 1.170 80 Y HN 0.366 nan 8.280 nan 0.000 0.470 81 V N 10.086 129.705 119.914 -0.491 0.000 2.304 81 V HA 0.293 4.413 4.120 -0.000 0.000 0.262 81 V C -1.961 173.692 176.094 -0.735 0.000 1.061 81 V CA -1.498 60.389 62.300 -0.688 0.000 0.872 81 V CB 0.230 31.517 31.823 -0.893 0.000 1.077 81 V HN 0.663 nan 8.190 nan 0.000 0.480 82 P HA 0.164 nan 4.420 nan 0.000 0.289 82 P C -0.131 177.138 177.300 -0.052 0.000 1.299 82 P CA -0.617 62.087 63.100 -0.659 0.000 0.766 82 P CB 1.013 32.403 31.700 -0.517 0.000 1.226 83 E N 1.094 121.304 120.200 0.015 0.000 2.366 83 E HA 0.041 4.391 4.350 -0.000 0.000 0.266 83 E C -1.607 174.892 176.600 -0.168 0.000 1.015 83 E CA -1.661 54.776 56.400 0.063 0.000 0.906 83 E CB 0.105 29.897 29.700 0.153 0.000 0.979 83 E HN 0.218 nan 8.360 nan 0.000 0.443 84 P HA 0.026 nan 4.420 nan 0.000 0.214 84 P C 0.201 176.894 177.300 -1.011 0.000 1.826 84 P CA -0.068 62.606 63.100 -0.710 0.000 0.977 84 P CB 0.224 31.447 31.700 -0.796 0.000 1.930 85 M N 1.453 120.717 119.600 -0.560 0.000 2.213 85 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 85 M C 1.529 177.739 176.300 -0.149 0.000 1.062 85 M CA 2.106 57.263 55.300 -0.239 0.000 1.105 85 M CB -1.276 31.320 32.600 -0.007 0.000 1.385 85 M HN -0.040 nan 8.290 nan 0.000 0.417 86 T N -0.940 113.502 114.554 -0.187 0.000 2.788 86 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 86 T C 1.510 176.134 174.700 -0.127 0.000 1.044 86 T CA 1.636 63.659 62.100 -0.128 0.000 1.139 86 T CB -0.592 68.197 68.868 -0.132 0.000 0.867 86 T HN 0.507 nan 8.240 nan 0.000 0.454 87 Y N 0.465 120.568 120.300 -0.329 0.000 2.163 87 Y HA -0.124 4.426 4.550 -0.001 0.000 0.288 87 Y C 2.003 177.856 175.900 -0.079 0.000 1.136 87 Y CA 1.213 59.152 58.100 -0.268 0.000 1.147 87 Y CB -0.200 38.016 38.460 -0.407 0.000 0.987 87 Y HN 0.214 nan 8.280 nan 0.000 0.509 88 W N 0.372 121.703 121.300 0.051 0.000 2.425 88 W HA -0.020 4.639 4.660 -0.002 0.000 0.277 88 W C 2.143 178.624 176.519 -0.064 0.000 1.231 88 W CA 0.941 58.284 57.345 -0.005 0.000 1.248 88 W CB -0.762 28.706 29.460 0.014 0.000 1.117 88 W HN 0.177 nan 8.180 nan 0.000 0.568 89 R N -1.087 119.491 120.500 0.130 0.000 2.175 89 R HA 0.077 4.416 4.340 -0.000 0.000 0.202 89 R C 1.721 178.009 176.300 -0.020 0.000 1.018 89 R CA 0.920 57.054 56.100 0.057 0.000 1.029 89 R CB 0.018 30.349 30.300 0.052 0.000 0.959 89 R HN 0.019 nan 8.270 nan 0.000 0.480 90 V N -0.141 119.727 119.914 -0.076 0.000 3.161 90 V HA 0.017 4.137 4.120 -0.000 0.000 0.221 90 V C 1.916 177.895 176.094 -0.191 0.000 1.296 90 V CA 0.160 62.395 62.300 -0.108 0.000 1.306 90 V CB -0.209 31.564 31.823 -0.084 0.000 1.171 90 V HN 0.056 nan 8.190 nan 0.000 0.513 91 L N 1.223 122.280 121.223 -0.277 0.000 1.994 91 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 91 L C 2.520 179.021 176.870 -0.616 0.000 1.071 91 L CA 2.290 56.904 54.840 -0.377 0.000 0.745 91 L CB -1.066 40.819 42.059 -0.291 0.000 0.892 91 L HN 0.527 nan 8.230 nan 0.000 0.431 92 G N -1.160 106.928 108.800 -1.187 0.000 2.494 92 G HA2 0.368 4.328 3.960 -0.000 0.000 0.216 92 G HA3 0.368 4.328 3.960 -0.000 0.000 0.216 92 G C 0.409 175.107 174.900 -0.337 0.000 1.140 92 G CA 0.726 45.245 45.100 -0.969 0.000 0.801 92 G HN 0.516 nan 8.290 nan 0.000 0.536 93 A N -1.327 121.342 122.820 -0.252 0.000 2.456 93 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 93 A C -0.804 176.731 177.584 -0.080 0.000 1.057 93 A CA 0.003 51.974 52.037 -0.111 0.000 0.623 93 A CB 0.170 19.140 19.000 -0.051 0.000 1.338 93 A HN 0.537 nan 8.150 nan 0.000 0.464 94 S N 0.967 116.640 115.700 -0.044 0.000 2.452 94 S HA 0.475 4.945 4.470 -0.000 0.000 0.284 94 S C -0.244 174.353 174.600 -0.006 0.000 1.171 94 S CA 0.079 58.263 58.200 -0.027 0.000 1.064 94 S CB -0.154 63.032 63.200 -0.023 0.000 0.967 94 S HN 0.745 nan 8.310 nan 0.000 0.484 95 E N 3.169 123.374 120.200 0.009 0.000 2.246 95 E HA -0.158 4.192 4.350 -0.000 0.000 0.173 95 E C 0.743 177.358 176.600 0.026 0.000 1.532 95 E CA 0.887 57.304 56.400 0.028 0.000 0.672 95 E CB -2.184 27.528 29.700 0.020 0.000 1.078 95 E HN 0.778 nan 8.360 nan 0.000 0.338 96 T N -0.154 114.420 114.554 0.035 0.000 2.788 96 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 96 T C 2.035 176.709 174.700 -0.043 0.000 1.044 96 T CA 1.316 63.414 62.100 -0.004 0.000 1.139 96 T CB 0.044 68.916 68.868 0.007 0.000 0.867 96 T HN 0.375 nan 8.240 nan 0.000 0.454 97 I N 1.303 121.863 120.570 -0.017 0.000 2.286 97 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 97 I C 2.948 179.130 176.117 0.108 0.000 1.104 97 I CA 0.933 62.233 61.300 0.000 0.000 1.397 97 I CB -0.494 37.535 38.000 0.049 0.000 1.072 97 I HN 0.173 nan 8.210 nan 0.000 0.417 98 A N 0.908 123.782 122.820 0.089 0.000 1.902 98 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 98 A C 2.185 179.813 177.584 0.072 0.000 1.181 98 A CA 2.112 54.205 52.037 0.094 0.000 0.623 98 A CB -1.073 17.956 19.000 0.048 0.000 0.818 98 A HN 0.569 nan 8.150 nan 0.000 0.443 99 N N -0.142 118.576 118.700 0.029 0.000 2.104 99 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 99 N C 1.785 177.286 175.510 -0.015 0.000 1.024 99 N CA 1.583 54.638 53.050 0.008 0.000 0.853 99 N CB -0.195 38.289 38.487 -0.005 0.000 1.008 99 N HN 0.543 nan 8.380 nan 0.000 0.424 100 I N -0.025 120.504 120.570 -0.068 0.000 2.202 100 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 100 I C 1.620 177.614 176.117 -0.203 0.000 1.091 100 I CA 1.028 62.222 61.300 -0.178 0.000 1.368 100 I CB -0.346 37.461 38.000 -0.322 0.000 1.058 100 I HN 0.169 nan 8.210 nan 0.000 0.410 101 Y N 0.711 121.000 120.300 -0.018 0.000 2.373 101 Y HA -0.175 4.377 4.550 0.003 0.000 0.293 101 Y C 2.798 178.714 175.900 0.025 0.000 1.129 101 Y CA 1.325 59.425 58.100 0.000 0.000 1.226 101 Y CB -0.891 37.556 38.460 -0.021 0.000 1.000 101 Y HN 0.102 nan 8.280 nan 0.000 0.549 102 T N -1.071 113.564 114.554 0.134 0.000 2.737 102 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 102 T C 1.928 176.694 174.700 0.109 0.000 1.038 102 T CA 1.965 64.126 62.100 0.103 0.000 1.144 102 T CB -0.526 68.378 68.868 0.059 0.000 0.866 102 T HN 0.345 nan 8.240 nan 0.000 0.434 103 T N 1.862 116.451 114.554 0.059 0.000 2.684 103 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 103 T C 2.081 176.811 174.700 0.048 0.000 1.036 103 T CA 1.482 63.606 62.100 0.040 0.000 1.148 103 T CB -0.361 68.511 68.868 0.007 0.000 0.863 103 T HN 0.244 nan 8.240 nan 0.000 0.436 104 Q N 0.589 120.417 119.800 0.047 0.000 2.061 104 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 104 Q C 2.014 178.066 176.000 0.088 0.000 0.984 104 Q CA 2.058 57.892 55.803 0.051 0.000 0.846 104 Q CB -0.589 28.178 28.738 0.047 0.000 0.902 104 Q HN 0.766 nan 8.270 nan 0.000 0.421 105 H N -0.258 118.840 119.070 0.046 0.000 2.319 105 H HA -0.065 4.492 4.556 0.001 0.000 0.299 105 H C 1.835 177.178 175.328 0.024 0.000 1.092 105 H CA 2.013 58.085 56.048 0.040 0.000 1.302 105 H CB 0.167 29.958 29.762 0.048 0.000 1.373 105 H HN 0.099 nan 8.280 nan 0.000 0.497 106 R N -0.010 120.555 120.500 0.109 0.000 2.097 106 R HA -0.157 4.182 4.340 -0.000 0.000 0.236 106 R C 2.480 178.766 176.300 -0.024 0.000 1.135 106 R CA 1.490 57.614 56.100 0.041 0.000 0.934 106 R CB -1.223 29.113 30.300 0.059 0.000 0.846 106 R HN 0.384 nan 8.270 nan 0.000 0.431 107 L N 1.860 123.076 121.223 -0.011 0.000 2.012 107 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 107 L C 1.493 178.332 176.870 -0.051 0.000 1.073 107 L CA 2.005 56.832 54.840 -0.022 0.000 0.748 107 L CB -0.658 41.395 42.059 -0.009 0.000 0.891 107 L HN 0.054 nan 8.230 nan 0.000 0.431 108 D N -0.804 119.551 120.400 -0.075 0.000 2.123 108 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 108 D C 2.205 178.419 176.300 -0.143 0.000 0.992 108 D CA 1.074 55.012 54.000 -0.104 0.000 0.833 108 D CB -0.170 40.561 40.800 -0.115 0.000 0.954 108 D HN 0.428 nan 8.370 nan 0.000 0.455 109 Q N -0.655 119.017 119.800 -0.212 0.000 2.224 109 Q HA 0.021 4.360 4.340 -0.000 0.000 0.203 109 Q C 1.440 177.385 176.000 -0.091 0.000 0.970 109 Q CA 1.202 56.892 55.803 -0.189 0.000 0.865 109 Q CB 0.146 28.748 28.738 -0.226 0.000 0.922 109 Q HN 0.430 nan 8.270 nan 0.000 0.445 110 G N 0.685 109.445 108.800 -0.066 0.000 2.141 110 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.231 110 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.231 110 G C 0.619 175.506 174.900 -0.023 0.000 0.984 110 G CA 0.502 45.580 45.100 -0.037 0.000 0.660 110 G HN 0.430 nan 8.290 nan 0.000 0.525 111 E N -0.429 119.758 120.200 -0.021 0.000 2.216 111 E HA 0.205 4.555 4.350 -0.000 0.000 0.192 111 E C 1.534 178.136 176.600 0.003 0.000 0.988 111 E CA 1.148 57.547 56.400 -0.002 0.000 0.834 111 E CB 0.186 29.893 29.700 0.012 0.000 0.772 111 E HN 0.892 nan 8.360 nan 0.000 0.479 112 I N -2.683 117.887 120.570 0.001 0.000 3.145 112 I HA 0.407 4.577 4.170 -0.000 0.000 0.313 112 I C 0.015 176.133 176.117 0.002 0.000 1.122 112 I CA -1.303 60.000 61.300 0.005 0.000 0.987 112 I CB 1.986 39.992 38.000 0.011 0.000 1.236 112 I HN -0.226 nan 8.210 nan 0.000 0.453 113 S N 1.734 117.437 115.700 0.005 0.000 2.681 113 S HA 0.642 5.111 4.470 -0.000 0.000 0.270 113 S C 1.023 175.628 174.600 0.008 0.000 1.209 113 S CA -0.102 58.101 58.200 0.005 0.000 0.988 113 S CB 1.540 64.744 63.200 0.007 0.000 1.006 113 S HN 0.972 nan 8.310 nan 0.000 0.558 114 A N 0.802 123.628 122.820 0.009 0.000 1.929 114 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 114 A C 2.159 179.756 177.584 0.022 0.000 1.176 114 A CA 1.419 53.464 52.037 0.014 0.000 0.628 114 A CB -1.789 17.220 19.000 0.015 0.000 0.816 114 A HN 1.106 nan 8.150 nan 0.000 0.444 115 G N 0.041 108.854 108.800 0.021 0.000 2.418 115 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 115 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 115 G C 1.094 176.007 174.900 0.022 0.000 1.158 115 G CA 1.276 46.389 45.100 0.023 0.000 0.771 115 G HN 0.472 nan 8.290 nan 0.000 0.545 116 D N 1.083 121.494 120.400 0.019 0.000 2.097 116 D HA 0.005 4.645 4.640 -0.000 0.000 0.197 116 D C 2.841 179.153 176.300 0.021 0.000 0.984 116 D CA 1.188 55.199 54.000 0.018 0.000 0.826 116 D CB -0.630 40.179 40.800 0.015 0.000 0.973 116 D HN 0.293 nan 8.370 nan 0.000 0.460 117 A N 1.306 124.138 122.820 0.020 0.000 1.908 117 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 117 A C 2.336 179.938 177.584 0.030 0.000 1.181 117 A CA 2.468 54.517 52.037 0.021 0.000 0.627 117 A CB -0.827 18.183 19.000 0.017 0.000 0.818 117 A HN 0.242 nan 8.150 nan 0.000 0.445 118 A N -0.617 122.226 122.820 0.039 0.000 1.902 118 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 118 A C 2.233 179.850 177.584 0.055 0.000 1.181 118 A CA 1.852 53.921 52.037 0.054 0.000 0.623 118 A CB -0.966 18.067 19.000 0.055 0.000 0.818 118 A HN 0.428 nan 8.150 nan 0.000 0.443 119 V N -0.412 119.526 119.914 0.040 0.000 2.343 119 V HA -0.232 3.887 4.120 -0.000 0.000 0.247 119 V C 2.566 178.686 176.094 0.044 0.000 1.051 119 V CA 1.989 64.312 62.300 0.038 0.000 1.036 119 V CB -0.795 31.044 31.823 0.026 0.000 0.654 119 V HN 0.380 nan 8.190 nan 0.000 0.451 120 V N -0.646 119.290 119.914 0.035 0.000 2.270 120 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 120 V C 2.531 178.645 176.094 0.033 0.000 1.043 120 V CA 1.961 64.278 62.300 0.029 0.000 1.014 120 V CB -0.606 31.227 31.823 0.016 0.000 0.645 120 V HN 0.387 nan 8.190 nan 0.000 0.447 121 M N -0.143 119.478 119.600 0.035 0.000 2.080 121 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 121 M C 2.307 178.662 176.300 0.092 0.000 1.068 121 M CA 2.163 57.482 55.300 0.033 0.000 1.109 121 M CB -1.877 30.745 32.600 0.038 0.000 1.342 121 M HN 0.401 nan 8.290 nan 0.000 0.405 122 T N 0.185 114.834 114.554 0.159 0.000 2.684 122 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 122 T C 2.136 177.005 174.700 0.282 0.000 1.036 122 T CA 2.034 64.314 62.100 0.299 0.000 1.148 122 T CB -0.328 68.645 68.868 0.176 0.000 0.863 122 T HN 0.402 nan 8.240 nan 0.000 0.436 123 S N 0.524 116.312 115.700 0.146 0.000 2.383 123 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 123 S C 2.363 177.022 174.600 0.098 0.000 1.026 123 S CA 1.162 59.431 58.200 0.114 0.000 0.981 123 S CB -0.467 62.773 63.200 0.066 0.000 0.818 123 S HN 0.521 nan 8.310 nan 0.000 0.472 124 A N 0.983 123.837 122.820 0.056 0.000 1.930 124 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 124 A C 2.163 179.731 177.584 -0.027 0.000 1.175 124 A CA 1.239 53.277 52.037 0.002 0.000 0.627 124 A CB -0.622 18.350 19.000 -0.047 0.000 0.815 124 A HN 0.499 nan 8.150 nan 0.000 0.443 125 Q N -0.422 119.359 119.800 -0.032 0.000 2.170 125 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 125 Q C 2.051 177.999 176.000 -0.087 0.000 0.976 125 Q CA 0.867 56.565 55.803 -0.176 0.000 0.858 125 Q CB -0.398 28.053 28.738 -0.479 0.000 0.907 125 Q HN 0.617 nan 8.270 nan 0.000 0.433 126 I N 0.484 121.127 120.570 0.121 0.000 2.226 126 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 126 I C 1.993 178.193 176.117 0.138 0.000 1.100 126 I CA 1.378 62.791 61.300 0.188 0.000 1.374 126 I CB -1.282 36.848 38.000 0.217 0.000 1.057 126 I HN 0.173 nan 8.210 nan 0.000 0.413 127 T N 1.047 115.681 114.554 0.133 0.000 2.708 127 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 127 T C 2.002 176.858 174.700 0.259 0.000 1.037 127 T CA 1.176 63.409 62.100 0.223 0.000 1.146 127 T CB -0.112 68.852 68.868 0.159 0.000 0.865 127 T HN 0.111 nan 8.240 nan 0.000 0.435 128 M N 1.207 120.839 119.600 0.052 0.000 2.073 128 M HA -0.032 4.447 4.480 -0.000 0.000 0.258 128 M C 2.693 179.022 176.300 0.048 0.000 1.070 128 M CA 1.720 56.959 55.300 -0.101 0.000 1.103 128 M CB -1.725 30.656 32.600 -0.366 0.000 1.321 128 M HN 0.408 nan 8.290 nan 0.000 0.405 129 G N -0.899 107.902 108.800 0.001 0.000 2.920 129 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.208 129 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.208 129 G C 1.473 176.356 174.900 -0.028 0.000 1.159 129 G CA 0.065 45.176 45.100 0.019 0.000 0.784 129 G HN 0.221 nan 8.290 nan 0.000 0.535 130 M N 1.853 121.415 119.600 -0.063 0.000 2.073 130 M HA -0.032 4.448 4.480 -0.000 0.000 0.258 130 M C -0.464 175.680 176.300 -0.260 0.000 1.070 130 M CA 1.256 56.465 55.300 -0.151 0.000 1.103 130 M CB -1.465 31.004 32.600 -0.218 0.000 1.321 130 M HN 0.056 nan 8.290 nan 0.000 0.405 131 P HA -0.147 nan 4.420 nan 0.000 0.215 131 P C 1.283 178.631 177.300 0.079 0.000 1.157 131 P CA 1.536 64.446 63.100 -0.316 0.000 0.868 131 P CB -0.515 30.880 31.700 -0.508 0.000 0.788 132 Y N 0.165 120.544 120.300 0.132 0.000 2.181 132 Y HA -0.076 4.473 4.550 -0.001 0.000 0.288 132 Y C 2.672 178.585 175.900 0.022 0.000 1.146 132 Y CA 0.602 58.761 58.100 0.099 0.000 1.164 132 Y CB -1.960 36.541 38.460 0.069 0.000 0.982 132 Y HN -0.082 nan 8.280 nan 0.000 0.515 133 A N -0.461 122.453 122.820 0.156 0.000 1.873 133 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 133 A C 2.528 180.152 177.584 0.067 0.000 1.186 133 A CA 1.621 53.708 52.037 0.082 0.000 0.616 133 A CB -1.284 17.758 19.000 0.071 0.000 0.823 133 A HN 0.274 nan 8.150 nan 0.000 0.442 134 V N -0.057 119.889 119.914 0.053 0.000 2.407 134 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 134 V C 2.606 178.759 176.094 0.098 0.000 1.055 134 V CA 2.892 65.224 62.300 0.054 0.000 1.049 134 V CB -0.834 30.998 31.823 0.014 0.000 0.662 134 V HN 0.645 nan 8.190 nan 0.000 0.455 135 T N -0.498 114.148 114.554 0.152 0.000 2.746 135 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 135 T C 1.584 176.368 174.700 0.141 0.000 1.039 135 T CA 2.011 64.225 62.100 0.191 0.000 1.142 135 T CB -0.398 68.627 68.868 0.263 0.000 0.866 135 T HN 0.737 nan 8.240 nan 0.000 0.444 136 D N 0.803 121.257 120.400 0.090 0.000 2.117 136 D HA -0.014 4.626 4.640 -0.000 0.000 0.198 136 D C 2.224 178.565 176.300 0.068 0.000 0.982 136 D CA 1.035 55.062 54.000 0.046 0.000 0.828 136 D CB -0.210 40.569 40.800 -0.036 0.000 0.967 136 D HN 0.342 nan 8.370 nan 0.000 0.464 137 A N 0.060 122.920 122.820 0.067 0.000 1.902 137 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 137 A C 2.403 180.036 177.584 0.082 0.000 1.181 137 A CA 2.001 54.077 52.037 0.064 0.000 0.623 137 A CB -0.940 18.093 19.000 0.054 0.000 0.818 137 A HN 0.342 nan 8.150 nan 0.000 0.443 138 V N -3.217 116.759 119.914 0.103 0.000 3.129 138 V HA 0.018 4.138 4.120 -0.000 0.000 0.259 138 V C 2.106 178.313 176.094 0.189 0.000 1.116 138 V CA 1.394 63.771 62.300 0.127 0.000 1.127 138 V CB -0.555 31.340 31.823 0.120 0.000 0.742 138 V HN 0.267 nan 8.190 nan 0.000 0.474 139 L N 1.398 122.727 121.223 0.177 0.000 2.131 139 L HA 0.329 4.669 4.340 -0.000 0.000 0.206 139 L C 2.709 179.711 176.870 0.220 0.000 1.087 139 L CA 1.881 56.848 54.840 0.213 0.000 0.767 139 L CB -1.054 41.118 42.059 0.187 0.000 0.917 139 L HN 0.283 nan 8.230 nan 0.000 0.441 140 A N 0.663 123.571 122.820 0.147 0.000 1.909 140 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 140 A C 0.034 177.670 177.584 0.086 0.000 1.223 140 A CA 2.570 54.671 52.037 0.107 0.000 0.658 140 A CB -2.303 16.740 19.000 0.072 0.000 0.831 140 A HN 0.438 nan 8.150 nan 0.000 0.462 141 P HA -0.126 nan 4.420 nan 0.000 0.221 141 P C 0.894 178.124 177.300 -0.117 0.000 1.145 141 P CA 1.253 64.317 63.100 -0.060 0.000 0.795 141 P CB -0.236 31.385 31.700 -0.132 0.000 0.775 142 H N -1.557 117.549 119.070 0.060 0.000 2.548 142 H HA 0.096 4.652 4.556 -0.000 0.000 0.265 142 H C 0.575 175.948 175.328 0.074 0.000 0.969 142 H CA 0.247 56.333 56.048 0.063 0.000 1.155 142 H CB 0.259 30.060 29.762 0.064 0.000 1.394 142 H HN 0.108 nan 8.280 nan 0.000 0.570 143 I N 1.682 122.354 120.570 0.171 0.000 2.325 143 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 143 I C 1.337 177.526 176.117 0.119 0.000 1.019 143 I CA -0.190 61.198 61.300 0.147 0.000 1.302 143 I CB 0.797 38.881 38.000 0.141 0.000 1.401 143 I HN 0.023 nan 8.210 nan 0.000 0.485 144 G N 4.462 113.343 108.800 0.134 0.000 2.574 144 G HA2 0.571 4.530 3.960 -0.000 0.000 0.248 144 G HA3 0.571 4.530 3.960 -0.000 0.000 0.248 144 G C 0.235 175.218 174.900 0.138 0.000 1.422 144 G CA -0.444 44.736 45.100 0.134 0.000 1.051 144 G HN 0.710 nan 8.290 nan 0.000 0.560 145 G N -1.269 107.627 108.800 0.160 0.000 2.599 145 G HA2 0.456 4.416 3.960 -0.000 0.000 0.264 145 G HA3 0.456 4.416 3.960 -0.000 0.000 0.264 145 G C -0.194 174.802 174.900 0.159 0.000 1.200 145 G CA -0.407 44.782 45.100 0.149 0.000 0.896 145 G HN 0.549 nan 8.290 nan 0.000 0.536 146 E N -0.535 119.738 120.200 0.121 0.000 2.383 146 E HA 0.355 4.705 4.350 -0.000 0.000 0.264 146 E C 0.820 177.456 176.600 0.061 0.000 1.050 146 E CA 0.085 56.534 56.400 0.083 0.000 0.896 146 E CB 1.446 31.204 29.700 0.097 0.000 0.982 146 E HN 0.451 nan 8.360 nan 0.000 0.424 147 A N 2.721 125.515 122.820 -0.044 0.000 2.265 147 A HA 0.604 4.923 4.320 -0.000 0.000 0.226 147 A C 0.648 178.221 177.584 -0.019 0.000 1.937 147 A CA 0.761 52.752 52.037 -0.078 0.000 0.771 147 A CB 0.248 19.049 19.000 -0.331 0.000 1.421 147 A HN 0.636 nan 8.150 nan 0.000 0.570 148 G N -0.781 107.991 108.800 -0.047 0.000 2.556 148 G HA2 0.522 4.482 3.960 -0.000 0.000 0.294 148 G HA3 0.522 4.482 3.960 -0.000 0.000 0.294 148 G C -0.167 174.708 174.900 -0.043 0.000 1.516 148 G CA 0.197 45.280 45.100 -0.028 0.000 0.824 148 G HN 1.159 nan 8.290 nan 0.000 0.535 155 P HA 0.353 nan 4.420 nan 0.000 0.275 155 P C 0.126 177.415 177.300 -0.018 0.000 1.228 155 P CA -0.292 62.793 63.100 -0.025 0.000 0.786 155 P CB 0.982 32.664 31.700 -0.031 0.000 0.927 156 A N 2.603 125.417 122.820 -0.009 0.000 1.969 156 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 156 A C 0.855 178.430 177.584 -0.015 0.000 1.169 156 A CA 1.191 53.224 52.037 -0.006 0.000 0.635 156 A CB -0.518 18.485 19.000 0.006 0.000 0.810 156 A HN 0.542 nan 8.150 nan 0.000 0.445 157 L N -1.451 119.761 121.223 -0.019 0.000 2.482 157 L HA 0.540 4.880 4.340 -0.000 0.000 0.263 157 L C -1.220 175.628 176.870 -0.037 0.000 0.957 157 L CA 0.053 54.875 54.840 -0.031 0.000 0.836 157 L CB 2.315 44.354 42.059 -0.033 0.000 1.324 157 L HN -0.048 nan 8.230 nan 0.000 0.406 158 T N 5.684 120.207 114.554 -0.052 0.000 2.770 158 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 158 T C -0.547 174.094 174.700 -0.098 0.000 0.988 158 T CA -0.268 61.796 62.100 -0.060 0.000 0.957 158 T CB 0.867 69.699 68.868 -0.059 0.000 0.930 158 T HN 0.430 nan 8.240 nan 0.000 0.443 159 L N 4.803 125.952 121.223 -0.123 0.000 2.280 159 L HA 0.524 4.863 4.340 -0.000 0.000 0.287 159 L C -0.656 176.038 176.870 -0.293 0.000 1.023 159 L CA -0.974 53.700 54.840 -0.277 0.000 0.819 159 L CB 1.030 42.857 42.059 -0.386 0.000 1.212 159 L HN 0.445 nan 8.230 nan 0.000 0.420 160 I N 3.895 124.297 120.570 -0.280 0.000 2.330 160 I HA 0.350 4.519 4.170 -0.000 0.000 0.289 160 I C -0.268 175.785 176.117 -0.107 0.000 1.001 160 I CA -0.307 60.927 61.300 -0.110 0.000 1.193 160 I CB 0.996 38.966 38.000 -0.051 0.000 1.345 160 I HN 0.272 nan 8.210 nan 0.000 0.461 161 F N 3.433 123.346 119.950 -0.063 0.000 2.425 161 F HA 0.306 4.833 4.527 -0.001 0.000 0.331 161 F C 0.935 176.831 175.800 0.159 0.000 1.085 161 F CA -0.784 57.202 58.000 -0.024 0.000 1.028 161 F CB 1.000 39.916 39.000 -0.140 0.000 1.177 161 F HN 0.363 nan 8.300 nan 0.000 0.487 162 D N 4.182 124.795 120.400 0.356 0.000 2.441 162 D HA 0.303 4.943 4.640 -0.000 0.000 0.221 162 D C -0.022 176.459 176.300 0.301 0.000 1.156 162 D CA 0.205 54.417 54.000 0.355 0.000 0.896 162 D CB 0.010 41.001 40.800 0.319 0.000 1.028 162 D HN 0.592 nan 8.370 nan 0.000 0.509 163 R N 1.122 121.772 120.500 0.249 0.000 3.976 163 R HA -0.180 4.160 4.340 -0.000 0.000 0.448 163 R C -0.498 175.785 176.300 -0.029 0.000 0.289 163 R CA 0.009 56.156 56.100 0.077 0.000 1.411 163 R CB -0.598 29.659 30.300 -0.071 0.000 1.199 163 R HN 0.645 nan 8.270 nan 0.000 0.493 164 H N 1.642 120.565 119.070 -0.244 0.000 2.621 164 H HA 0.270 4.826 4.556 -0.001 0.000 0.360 164 H C -1.968 173.121 175.328 -0.399 0.000 1.163 164 H CA -2.186 53.646 56.048 -0.361 0.000 1.194 164 H CB 2.224 31.742 29.762 -0.406 0.000 1.649 164 H HN 0.194 nan 8.280 nan 0.000 0.532 165 P HA -0.188 nan 4.420 nan 0.000 0.218 165 P C 1.695 179.033 177.300 0.064 0.000 1.152 165 P CA 2.076 65.070 63.100 -0.178 0.000 0.857 165 P CB -0.147 31.387 31.700 -0.277 0.000 0.787 166 I N -4.121 116.604 120.570 0.258 0.000 2.700 166 I HA -0.157 4.013 4.170 -0.000 0.000 0.261 166 I C 1.957 178.149 176.117 0.126 0.000 1.219 166 I CA 1.450 62.848 61.300 0.164 0.000 1.463 166 I CB -1.033 37.020 38.000 0.088 0.000 1.092 166 I HN -0.172 nan 8.210 nan 0.000 0.452 167 A N 1.740 124.662 122.820 0.170 0.000 1.877 167 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 167 A C 2.548 180.324 177.584 0.320 0.000 1.186 167 A CA 2.004 54.220 52.037 0.298 0.000 0.620 167 A CB -0.854 18.345 19.000 0.333 0.000 0.822 167 A HN 0.589 nan 8.150 nan 0.000 0.443 168 A N -1.143 121.834 122.820 0.262 0.000 2.021 168 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 168 A C 1.837 179.382 177.584 -0.065 0.000 1.163 168 A CA 0.864 52.986 52.037 0.142 0.000 0.676 168 A CB -0.253 18.892 19.000 0.242 0.000 0.818 168 A HN 0.411 nan 8.150 nan 0.000 0.453 169 L N -1.203 120.026 121.223 0.009 0.000 2.607 169 L HA 0.247 4.587 4.340 -0.000 0.000 0.228 169 L C 1.519 178.415 176.870 0.044 0.000 1.123 169 L CA 0.148 54.986 54.840 -0.003 0.000 0.890 169 L CB 0.592 42.713 42.059 0.103 0.000 1.103 169 L HN 0.479 nan 8.230 nan 0.000 0.468 170 L N -3.106 118.129 121.223 0.020 0.000 2.186 170 L HA 0.106 4.446 4.340 -0.000 0.000 0.182 170 L C 1.913 178.756 176.870 -0.045 0.000 1.190 170 L CA 0.879 55.726 54.840 0.011 0.000 1.051 170 L CB -0.271 41.779 42.059 -0.014 0.000 2.162 170 L HN -0.061 nan 8.230 nan 0.000 0.494 171 C N 0.039 119.269 119.300 -0.117 0.000 2.436 171 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 171 C C 2.484 177.313 174.990 -0.268 0.000 1.241 171 C CA 1.232 60.062 59.018 -0.313 0.000 1.721 171 C CB -1.154 26.224 27.740 -0.603 0.000 2.043 171 C HN 0.635 nan 8.230 nan 0.000 0.472 172 Y N 1.318 121.589 120.300 -0.048 0.000 2.163 172 Y HA -0.062 4.488 4.550 -0.001 0.000 0.288 172 Y C 0.081 175.953 175.900 -0.047 0.000 1.136 172 Y CA 1.790 59.872 58.100 -0.029 0.000 1.147 172 Y CB -2.002 36.437 38.460 -0.036 0.000 0.987 172 Y HN 0.281 nan 8.280 nan 0.000 0.509 173 P HA -0.246 nan 4.420 nan 0.000 0.215 173 P C 1.410 178.771 177.300 0.101 0.000 1.157 173 P CA 2.497 65.634 63.100 0.061 0.000 0.874 173 P CB -0.161 31.569 31.700 0.051 0.000 0.790 174 A N -0.213 122.642 122.820 0.059 0.000 1.933 174 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 174 A C 2.324 179.932 177.584 0.040 0.000 1.175 174 A CA 2.111 54.189 52.037 0.068 0.000 0.628 174 A CB -1.602 17.391 19.000 -0.012 0.000 0.814 174 A HN 0.199 nan 8.150 nan 0.000 0.444 175 A N -0.626 122.163 122.820 -0.050 0.000 1.930 175 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 175 A C 2.169 179.743 177.584 -0.016 0.000 1.175 175 A CA 1.328 53.322 52.037 -0.070 0.000 0.627 175 A CB -0.386 18.530 19.000 -0.140 0.000 0.815 175 A HN 0.365 nan 8.150 nan 0.000 0.443 176 R N -1.560 118.960 120.500 0.033 0.000 2.115 176 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 176 R C 1.941 178.278 176.300 0.062 0.000 1.111 176 R CA 1.478 57.603 56.100 0.041 0.000 0.976 176 R CB -1.043 29.290 30.300 0.053 0.000 0.870 176 R HN 0.773 nan 8.270 nan 0.000 0.445 177 Y N 1.370 121.657 120.300 -0.021 0.000 2.242 177 Y HA -0.093 4.456 4.550 -0.000 0.000 0.291 177 Y C 1.912 177.778 175.900 -0.056 0.000 1.137 177 Y CA 1.226 59.308 58.100 -0.031 0.000 1.181 177 Y CB -0.390 38.049 38.460 -0.035 0.000 0.989 177 Y HN -0.089 nan 8.280 nan 0.000 0.527 178 L N -0.448 120.587 121.223 -0.314 0.000 2.217 178 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 178 L C 2.083 178.806 176.870 -0.245 0.000 1.107 178 L CA 0.662 55.272 54.840 -0.384 0.000 0.783 178 L CB -0.407 41.516 42.059 -0.227 0.000 0.919 178 L HN 0.266 nan 8.230 nan 0.000 0.442 179 M N -0.765 118.749 119.600 -0.143 0.000 2.558 179 M HA 0.135 4.615 4.480 -0.000 0.000 0.255 179 M C 1.624 177.876 176.300 -0.080 0.000 1.113 179 M CA 0.981 56.230 55.300 -0.085 0.000 1.097 179 M CB -0.625 31.954 32.600 -0.035 0.000 1.426 179 M HN 0.414 nan 8.290 nan 0.000 0.488 180 G N 0.632 109.369 108.800 -0.105 0.000 2.159 180 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 180 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 180 G C 0.807 175.704 174.900 -0.005 0.000 0.977 180 G CA 0.728 45.788 45.100 -0.066 0.000 0.652 180 G HN 0.561 nan 8.290 nan 0.000 0.531 181 S N -1.361 114.346 115.700 0.012 0.000 2.577 181 S HA 0.679 5.149 4.470 -0.000 0.000 0.219 181 S C 0.496 175.134 174.600 0.065 0.000 0.962 181 S CA 0.745 58.962 58.200 0.029 0.000 0.921 181 S CB 0.373 63.580 63.200 0.012 0.000 0.789 181 S HN 0.915 nan 8.310 nan 0.000 0.497 182 M N 2.233 121.898 119.600 0.110 0.000 2.470 182 M HA 0.398 4.878 4.480 -0.000 0.000 0.285 182 M C -1.041 175.381 176.300 0.204 0.000 1.213 182 M CA -0.314 55.075 55.300 0.148 0.000 0.901 182 M CB 2.198 34.901 32.600 0.171 0.000 1.718 182 M HN 0.242 nan 8.290 nan 0.000 0.469 183 T N 0.471 115.103 114.554 0.130 0.000 2.913 183 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 183 T C -2.193 172.479 174.700 -0.047 0.000 1.008 183 T CA -1.481 60.674 62.100 0.091 0.000 1.067 183 T CB 0.785 69.673 68.868 0.033 0.000 0.996 183 T HN 0.535 nan 8.240 nan 0.000 0.513 184 P HA -0.098 nan 4.420 nan 0.000 0.218 184 P C 1.206 178.339 177.300 -0.278 0.000 1.149 184 P CA 1.092 63.895 63.100 -0.495 0.000 0.817 184 P CB 0.108 31.453 31.700 -0.592 0.000 0.785 185 Q N 0.235 119.882 119.800 -0.254 0.000 2.079 185 Q HA -0.046 4.293 4.340 -0.000 0.000 0.200 185 Q C 2.445 178.396 176.000 -0.082 0.000 0.974 185 Q CA 1.969 57.646 55.803 -0.210 0.000 0.840 185 Q CB -1.343 27.350 28.738 -0.074 0.000 0.898 185 Q HN 0.208 nan 8.270 nan 0.000 0.430 186 A N 0.164 122.948 122.820 -0.061 0.000 1.898 186 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 186 A C 2.326 179.902 177.584 -0.013 0.000 1.181 186 A CA 1.398 53.392 52.037 -0.072 0.000 0.620 186 A CB -0.828 18.168 19.000 -0.006 0.000 0.819 186 A HN 0.218 nan 8.150 nan 0.000 0.442 187 V N 0.248 120.210 119.914 0.080 0.000 2.287 187 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 187 V C 2.529 178.676 176.094 0.088 0.000 1.053 187 V CA 2.082 64.492 62.300 0.183 0.000 1.027 187 V CB -0.797 31.120 31.823 0.157 0.000 0.646 187 V HN 0.580 nan 8.190 nan 0.000 0.447 188 L N -0.175 121.013 121.223 -0.059 0.000 2.201 188 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 188 L C 2.647 179.490 176.870 -0.044 0.000 1.105 188 L CA 1.154 55.911 54.840 -0.138 0.000 0.775 188 L CB -0.707 41.236 42.059 -0.193 0.000 0.913 188 L HN 0.375 nan 8.230 nan 0.000 0.440 189 A N -0.047 122.735 122.820 -0.062 0.000 1.898 189 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 189 A C 1.954 179.463 177.584 -0.125 0.000 1.181 189 A CA 1.324 53.286 52.037 -0.126 0.000 0.620 189 A CB -0.604 18.249 19.000 -0.245 0.000 0.819 189 A HN 0.277 nan 8.150 nan 0.000 0.442 190 F N -0.155 119.800 119.950 0.008 0.000 2.146 190 F HA -0.098 4.430 4.527 0.000 0.000 0.298 190 F C 2.447 178.248 175.800 0.002 0.000 1.096 190 F CA 1.156 59.166 58.000 0.017 0.000 1.275 190 F CB -0.757 38.262 39.000 0.031 0.000 1.008 190 F HN 0.011 nan 8.300 nan 0.000 0.480 191 V N 0.098 120.100 119.914 0.147 0.000 2.332 191 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 191 V C 2.586 178.697 176.094 0.029 0.000 1.055 191 V CA 1.830 64.156 62.300 0.042 0.000 1.038 191 V CB -1.415 30.358 31.823 -0.082 0.000 0.651 191 V HN 0.362 nan 8.190 nan 0.000 0.450 192 A N -0.636 122.196 122.820 0.021 0.000 2.070 192 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 192 A C 2.058 179.662 177.584 0.034 0.000 1.159 192 A CA 1.431 53.480 52.037 0.021 0.000 0.656 192 A CB -0.426 18.583 19.000 0.015 0.000 0.800 192 A HN 0.562 nan 8.150 nan 0.000 0.453 193 L N -0.380 120.880 121.223 0.060 0.000 2.567 193 L HA 0.228 4.568 4.340 -0.000 0.000 0.225 193 L C 0.096 177.011 176.870 0.076 0.000 1.119 193 L CA -0.390 54.492 54.840 0.071 0.000 0.871 193 L CB -0.207 41.913 42.059 0.102 0.000 1.036 193 L HN 0.243 nan 8.230 nan 0.000 0.459 194 I N 2.782 123.397 120.570 0.074 0.000 2.821 194 I HA -0.034 4.135 4.170 -0.000 0.000 0.294 194 I C -1.654 174.490 176.117 0.046 0.000 1.210 194 I CA -1.278 60.060 61.300 0.064 0.000 1.430 194 I CB 0.084 38.118 38.000 0.056 0.000 1.356 194 I HN -0.094 nan 8.210 nan 0.000 0.563 195 P HA 0.189 nan 4.420 nan 0.000 0.272 195 P C -2.519 174.797 177.300 0.027 0.000 1.223 195 P CA -1.569 61.547 63.100 0.027 0.000 0.784 195 P CB -0.339 31.370 31.700 0.015 0.000 0.923 196 P HA -0.005 nan 4.420 nan 0.000 0.261 196 P C -0.189 177.128 177.300 0.028 0.000 1.173 196 P CA 0.715 63.829 63.100 0.025 0.000 0.760 196 P CB -0.332 31.382 31.700 0.024 0.000 0.783 197 T N 4.835 119.403 114.554 0.023 0.000 2.751 197 T HA 0.162 4.511 4.350 -0.000 0.000 0.290 197 T C 0.686 175.405 174.700 0.033 0.000 0.919 197 T CA -0.203 61.910 62.100 0.021 0.000 1.136 197 T CB -0.428 68.431 68.868 -0.014 0.000 0.875 197 T HN 0.184 nan 8.240 nan 0.000 0.532 198 L N 5.732 126.988 121.223 0.055 0.000 2.461 198 L HA 0.227 4.566 4.340 -0.000 0.000 0.272 198 L C -1.771 175.152 176.870 0.089 0.000 1.197 198 L CA -2.011 52.876 54.840 0.078 0.000 0.836 198 L CB -0.053 42.069 42.059 0.104 0.000 1.105 198 L HN 0.331 nan 8.230 nan 0.000 0.477 199 P HA 0.047 nan 4.420 nan 0.000 0.267 199 P C 0.428 177.824 177.300 0.161 0.000 1.200 199 P CA 0.341 63.512 63.100 0.118 0.000 0.772 199 P CB 0.581 32.349 31.700 0.113 0.000 0.855 200 G N 1.184 110.117 108.800 0.222 0.000 2.225 200 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 200 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 200 G C 0.003 175.083 174.900 0.300 0.000 1.060 200 G CA -0.135 45.121 45.100 0.260 0.000 0.833 200 G HN 0.566 nan 8.290 nan 0.000 0.498 201 T N 1.836 116.553 114.554 0.272 0.000 2.997 201 T HA 0.322 4.672 4.350 -0.000 0.000 0.311 201 T C 0.317 175.188 174.700 0.284 0.000 1.079 201 T CA -0.397 61.854 62.100 0.251 0.000 0.982 201 T CB 0.159 69.059 68.868 0.054 0.000 1.032 201 T HN 0.366 nan 8.240 nan 0.000 0.581 202 N N 4.042 122.989 118.700 0.411 0.000 2.414 202 N HA 0.360 5.100 4.740 -0.000 0.000 0.256 202 N C -0.550 175.215 175.510 0.425 0.000 1.029 202 N CA -0.227 53.091 53.050 0.446 0.000 0.948 202 N CB 1.521 40.255 38.487 0.411 0.000 1.102 202 N HN 0.516 nan 8.380 nan 0.000 0.496 203 I N 1.939 122.697 120.570 0.314 0.000 2.406 203 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 203 I C -0.252 176.036 176.117 0.285 0.000 0.999 203 I CA -0.986 60.462 61.300 0.246 0.000 1.124 203 I CB 2.016 40.038 38.000 0.037 0.000 1.289 203 I HN -0.009 nan 8.210 nan 0.000 0.441 204 V N 7.348 127.426 119.914 0.272 0.000 2.347 204 V HA 0.423 4.543 4.120 -0.000 0.000 0.280 204 V C 0.210 176.414 176.094 0.184 0.000 1.021 204 V CA -0.425 62.019 62.300 0.241 0.000 0.847 204 V CB 1.319 33.253 31.823 0.186 0.000 0.990 204 V HN 0.493 nan 8.190 nan 0.000 0.444 205 L N 3.589 124.907 121.223 0.158 0.000 2.365 205 L HA 0.860 5.199 4.340 -0.000 0.000 0.267 205 L C 0.771 177.731 176.870 0.149 0.000 1.033 205 L CA -0.551 54.364 54.840 0.125 0.000 0.802 205 L CB 1.573 43.706 42.059 0.123 0.000 1.267 205 L HN 0.701 nan 8.230 nan 0.000 0.457 206 G N -0.260 108.645 108.800 0.174 0.000 2.432 206 G HA2 0.686 4.646 3.960 -0.000 0.000 0.331 206 G HA3 0.686 4.646 3.960 -0.000 0.000 0.331 206 G C -1.434 173.577 174.900 0.185 0.000 1.170 206 G CA -0.471 44.818 45.100 0.315 0.000 0.943 206 G HN 0.705 nan 8.290 nan 0.000 0.483 207 A N 0.832 123.756 122.820 0.174 0.000 2.319 207 A HA 0.745 5.065 4.320 -0.000 0.000 0.310 207 A C -1.314 176.335 177.584 0.108 0.000 1.152 207 A CA -0.508 51.592 52.037 0.105 0.000 0.783 207 A CB 1.447 20.483 19.000 0.059 0.000 1.184 207 A HN 1.094 nan 8.150 nan 0.000 0.474 208 L N 4.005 125.275 121.223 0.078 0.000 2.505 208 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 208 L C -2.710 174.203 176.870 0.072 0.000 0.954 208 L CA -1.396 53.474 54.840 0.049 0.000 0.852 208 L CB 2.089 44.109 42.059 -0.065 0.000 1.282 208 L HN 0.430 nan 8.230 nan 0.000 0.403 209 P HA 0.043 nan 4.420 nan 0.000 0.264 209 P C 0.415 177.768 177.300 0.088 0.000 1.183 209 P CA 0.224 63.361 63.100 0.062 0.000 0.763 209 P CB 0.625 32.352 31.700 0.045 0.000 0.807 210 E N 1.776 122.020 120.200 0.073 0.000 2.085 210 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 210 E C 0.813 177.454 176.600 0.068 0.000 0.994 210 E CA 1.723 58.165 56.400 0.070 0.000 0.801 210 E CB -0.074 29.642 29.700 0.026 0.000 0.743 210 E HN 0.419 nan 8.360 nan 0.000 0.453 211 D N -0.298 120.131 120.400 0.049 0.000 2.097 211 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 211 D C 2.037 178.371 176.300 0.058 0.000 0.989 211 D CA 0.801 54.827 54.000 0.043 0.000 0.827 211 D CB -0.040 40.777 40.800 0.029 0.000 0.966 211 D HN 0.032 nan 8.370 nan 0.000 0.456 212 R N -0.342 120.196 120.500 0.063 0.000 2.081 212 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 212 R C 2.166 178.523 176.300 0.095 0.000 1.131 212 R CA 1.141 57.277 56.100 0.060 0.000 0.960 212 R CB -0.799 29.526 30.300 0.043 0.000 0.856 212 R HN 0.510 nan 8.270 nan 0.000 0.436 213 H N 0.027 119.099 119.070 0.003 0.000 2.293 213 H HA -0.018 4.537 4.556 -0.001 0.000 0.300 213 H C 2.236 177.562 175.328 -0.002 0.000 1.082 213 H CA 1.638 57.681 56.048 -0.008 0.000 1.308 213 H CB 0.053 29.802 29.762 -0.022 0.000 1.375 213 H HN 0.062 nan 8.280 nan 0.000 0.495 214 I N 0.282 120.933 120.570 0.135 0.000 2.163 214 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 214 I C 2.246 178.401 176.117 0.062 0.000 1.085 214 I CA 1.732 63.061 61.300 0.049 0.000 1.347 214 I CB -0.352 37.657 38.000 0.015 0.000 1.044 214 I HN 0.410 nan 8.210 nan 0.000 0.408 215 D N 0.735 121.172 120.400 0.061 0.000 2.106 215 D HA -0.273 4.367 4.640 -0.000 0.000 0.191 215 D C 2.337 178.668 176.300 0.051 0.000 0.997 215 D CA 1.651 55.678 54.000 0.046 0.000 0.834 215 D CB -0.018 40.806 40.800 0.040 0.000 0.956 215 D HN 0.100 nan 8.370 nan 0.000 0.448 216 R N -0.531 120.009 120.500 0.067 0.000 2.066 216 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 216 R C 2.281 178.630 176.300 0.081 0.000 1.131 216 R CA 0.998 57.135 56.100 0.062 0.000 0.955 216 R CB -0.494 29.834 30.300 0.046 0.000 0.851 216 R HN 0.245 nan 8.270 nan 0.000 0.432 217 L N 1.121 122.423 121.223 0.132 0.000 2.191 217 L HA 0.046 4.386 4.340 -0.000 0.000 0.212 217 L C 0.564 177.476 176.870 0.070 0.000 1.103 217 L CA 1.446 56.365 54.840 0.131 0.000 0.769 217 L CB -0.606 41.551 42.059 0.165 0.000 0.908 217 L HN 0.233 nan 8.230 nan 0.000 0.438 218 A N 0.993 123.843 122.820 0.050 0.000 2.785 218 A HA 0.310 4.629 4.320 -0.000 0.000 0.294 218 A C 0.518 178.115 177.584 0.021 0.000 1.597 218 A CA -0.175 51.878 52.037 0.027 0.000 1.283 218 A CB -0.958 18.055 19.000 0.021 0.000 1.088 218 A HN 0.469 nan 8.150 nan 0.000 0.568 228 D N 3.175 123.597 120.400 0.037 0.000 2.402 228 D HA 0.221 4.861 4.640 -0.000 0.000 0.235 228 D C 1.234 177.573 176.300 0.065 0.000 1.226 228 D CA 0.021 54.069 54.000 0.080 0.000 0.918 228 D CB 0.822 41.715 40.800 0.155 0.000 1.043 228 D HN 0.629 nan 8.370 nan 0.000 0.506 229 L N 2.865 124.108 121.223 0.033 0.000 2.141 229 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 229 L C 2.393 179.265 176.870 0.003 0.000 1.094 229 L CA 0.986 55.831 54.840 0.007 0.000 0.763 229 L CB -0.211 41.847 42.059 -0.002 0.000 0.908 229 L HN 0.400 nan 8.230 nan 0.000 0.437 230 A N -0.252 122.577 122.820 0.015 0.000 1.877 230 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 230 A C 2.233 179.824 177.584 0.012 0.000 1.186 230 A CA 1.986 54.025 52.037 0.003 0.000 0.620 230 A CB -0.505 18.497 19.000 0.003 0.000 0.822 230 A HN 0.338 nan 8.150 nan 0.000 0.443 231 M N -0.671 118.964 119.600 0.058 0.000 2.149 231 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 231 M C 1.853 178.201 176.300 0.080 0.000 1.064 231 M CA 1.634 56.992 55.300 0.097 0.000 1.102 231 M CB -0.699 32.022 32.600 0.203 0.000 1.369 231 M HN 0.353 nan 8.290 nan 0.000 0.408 232 L N 0.175 121.428 121.223 0.051 0.000 2.046 232 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 232 L C 2.280 179.093 176.870 -0.097 0.000 1.077 232 L CA 2.138 56.941 54.840 -0.061 0.000 0.747 232 L CB -1.162 40.819 42.059 -0.131 0.000 0.896 232 L HN 0.325 nan 8.230 nan 0.000 0.432 233 A N -0.492 122.291 122.820 -0.062 0.000 1.873 233 A HA -0.075 4.244 4.320 -0.000 0.000 0.215 233 A C 2.449 180.001 177.584 -0.053 0.000 1.186 233 A CA 1.722 53.724 52.037 -0.058 0.000 0.616 233 A CB -1.189 17.783 19.000 -0.046 0.000 0.823 233 A HN 0.559 nan 8.150 nan 0.000 0.442 234 A N -0.503 122.287 122.820 -0.049 0.000 1.902 234 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 234 A C 2.099 179.640 177.584 -0.072 0.000 1.181 234 A CA 1.736 53.734 52.037 -0.064 0.000 0.623 234 A CB -0.540 18.424 19.000 -0.059 0.000 0.818 234 A HN 0.556 nan 8.150 nan 0.000 0.443 235 I N -0.362 120.173 120.570 -0.058 0.000 2.315 235 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 235 I C 2.400 178.539 176.117 0.037 0.000 1.117 235 I CA 1.286 62.548 61.300 -0.062 0.000 1.404 235 I CB -0.300 37.656 38.000 -0.073 0.000 1.071 235 I HN 0.241 nan 8.210 nan 0.000 0.419 236 R N -0.324 120.177 120.500 0.003 0.000 2.096 236 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 236 R C 2.491 178.816 176.300 0.041 0.000 1.127 236 R CA 1.390 57.515 56.100 0.043 0.000 0.968 236 R CB -0.455 29.846 30.300 0.002 0.000 0.861 236 R HN 0.324 nan 8.270 nan 0.000 0.440 237 R N 0.725 121.218 120.500 -0.011 0.000 2.073 237 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 237 R C 2.068 178.337 176.300 -0.053 0.000 1.134 237 R CA 1.483 57.563 56.100 -0.032 0.000 0.952 237 R CB -0.218 30.047 30.300 -0.058 0.000 0.850 237 R HN 0.060 nan 8.270 nan 0.000 0.433 238 V N 0.338 120.195 119.914 -0.095 0.000 2.287 238 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 238 V C 1.935 177.897 176.094 -0.221 0.000 1.053 238 V CA 1.823 64.008 62.300 -0.191 0.000 1.027 238 V CB -0.632 31.017 31.823 -0.290 0.000 0.646 238 V HN 0.367 nan 8.190 nan 0.000 0.447 239 Y N 1.010 121.261 120.300 -0.082 0.000 2.373 239 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 239 Y C 2.459 178.341 175.900 -0.031 0.000 1.129 239 Y CA 1.257 59.327 58.100 -0.051 0.000 1.226 239 Y CB -0.892 37.549 38.460 -0.032 0.000 1.000 239 Y HN 0.266 nan 8.280 nan 0.000 0.549 240 G N -0.111 108.746 108.800 0.095 0.000 2.404 240 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 240 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 240 G C 1.634 176.542 174.900 0.013 0.000 1.174 240 G CA 0.906 46.038 45.100 0.054 0.000 0.780 240 G HN 0.334 nan 8.290 nan 0.000 0.537 241 L N -0.189 121.016 121.223 -0.030 0.000 2.046 241 L HA -0.040 4.299 4.340 -0.000 0.000 0.208 241 L C 2.689 179.517 176.870 -0.070 0.000 1.077 241 L CA 0.579 55.383 54.840 -0.061 0.000 0.747 241 L CB -0.513 41.485 42.059 -0.103 0.000 0.896 241 L HN 0.236 nan 8.230 nan 0.000 0.432 242 L N 0.423 121.594 121.223 -0.086 0.000 2.012 242 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 242 L C 2.632 179.487 176.870 -0.026 0.000 1.073 242 L CA 2.107 56.894 54.840 -0.087 0.000 0.748 242 L CB -0.772 41.216 42.059 -0.118 0.000 0.891 242 L HN 0.151 nan 8.230 nan 0.000 0.431 243 A N -0.337 122.493 122.820 0.018 0.000 1.877 243 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 243 A C 2.075 179.677 177.584 0.031 0.000 1.186 243 A CA 1.863 53.918 52.037 0.029 0.000 0.620 243 A CB -0.845 18.184 19.000 0.050 0.000 0.822 243 A HN 0.626 nan 8.150 nan 0.000 0.443 244 N N -0.098 118.623 118.700 0.035 0.000 2.166 244 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 244 N C 1.691 177.262 175.510 0.103 0.000 1.019 244 N CA 1.850 54.940 53.050 0.066 0.000 0.856 244 N CB -0.903 37.617 38.487 0.055 0.000 0.993 244 N HN 0.519 nan 8.380 nan 0.000 0.426 245 T N 0.941 115.522 114.554 0.044 0.000 2.746 245 T HA -0.055 4.294 4.350 -0.000 0.000 0.267 245 T C 2.187 176.976 174.700 0.147 0.000 1.039 245 T CA 0.882 63.021 62.100 0.064 0.000 1.142 245 T CB -0.331 68.475 68.868 -0.105 0.000 0.866 245 T HN -0.012 nan 8.240 nan 0.000 0.444 246 V N 1.494 121.449 119.914 0.068 0.000 2.295 246 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 246 V C 2.637 178.778 176.094 0.077 0.000 1.049 246 V CA 1.786 64.115 62.300 0.048 0.000 1.024 246 V CB -0.578 31.235 31.823 -0.018 0.000 0.648 246 V HN 0.264 nan 8.190 nan 0.000 0.447 247 R N -0.241 120.310 120.500 0.085 0.000 2.080 247 R HA -0.227 4.112 4.340 -0.000 0.000 0.236 247 R C 2.286 178.664 176.300 0.131 0.000 1.137 247 R CA 2.230 58.380 56.100 0.084 0.000 0.943 247 R CB -1.129 29.220 30.300 0.081 0.000 0.846 247 R HN 0.566 nan 8.270 nan 0.000 0.431 248 Y N 0.636 120.978 120.300 0.071 0.000 2.069 248 Y HA -0.270 4.280 4.550 -0.000 0.000 0.278 248 Y C 1.766 177.731 175.900 0.108 0.000 1.175 248 Y CA 2.346 60.508 58.100 0.102 0.000 1.134 248 Y CB -0.326 38.229 38.460 0.158 0.000 0.965 248 Y HN 0.120 nan 8.280 nan 0.000 0.498 249 L N -0.206 121.148 121.223 0.220 0.000 2.141 249 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 249 L C 2.332 179.212 176.870 0.016 0.000 1.094 249 L CA 1.451 56.361 54.840 0.116 0.000 0.763 249 L CB -0.510 41.680 42.059 0.219 0.000 0.908 249 L HN 0.313 nan 8.230 nan 0.000 0.437 250 Q N -1.363 118.450 119.800 0.022 0.000 2.432 250 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 250 Q C 1.705 177.694 176.000 -0.019 0.000 0.945 250 Q CA 0.548 56.352 55.803 0.001 0.000 0.924 250 Q CB 0.107 28.849 28.738 0.006 0.000 1.016 250 Q HN 0.506 nan 8.270 nan 0.000 0.503 251 C N 0.344 119.617 119.300 -0.045 0.000 2.559 251 C HA 0.316 4.775 4.460 -0.000 0.000 0.300 251 C C 1.441 176.364 174.990 -0.111 0.000 1.288 251 C CA 0.274 59.255 59.018 -0.061 0.000 1.699 251 C CB -0.997 26.714 27.740 -0.048 0.000 1.819 251 C HN 0.759 nan 8.230 nan 0.000 0.600 252 G N 0.803 109.532 108.800 -0.119 0.000 2.136 252 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.242 252 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.242 252 G C 0.376 175.143 174.900 -0.223 0.000 0.989 252 G CA 0.024 45.047 45.100 -0.127 0.000 0.682 252 G HN 0.816 nan 8.290 nan 0.000 0.522 253 G N -0.262 108.278 108.800 -0.433 0.000 2.432 253 G HA2 0.494 4.454 3.960 -0.000 0.000 0.239 253 G HA3 0.494 4.454 3.960 -0.000 0.000 0.239 253 G C 0.256 174.959 174.900 -0.329 0.000 1.291 253 G CA 0.999 45.604 45.100 -0.824 0.000 0.863 253 G HN 1.348 nan 8.290 nan 0.000 0.560 254 S N 2.957 118.563 115.700 -0.158 0.000 2.733 254 S HA 0.288 4.758 4.470 -0.000 0.000 0.307 254 S C 1.060 175.670 174.600 0.017 0.000 1.127 254 S CA -0.871 57.302 58.200 -0.044 0.000 1.097 254 S CB 0.175 63.304 63.200 -0.119 0.000 1.003 254 S HN 0.753 nan 8.310 nan 0.000 0.477 255 W N 6.136 127.384 121.300 -0.088 0.000 2.338 255 W HA -0.174 4.486 4.660 0.000 0.000 0.304 255 W C 1.075 177.539 176.519 -0.091 0.000 1.212 255 W CA 0.871 58.017 57.345 -0.331 0.000 1.264 255 W CB -0.707 28.025 29.460 -1.212 0.000 1.142 255 W HN 0.654 nan 8.180 nan 0.000 0.512 256 R N 0.873 120.661 120.500 -1.187 0.000 2.081 256 R HA -0.179 4.160 4.340 -0.000 0.000 0.235 256 R C 2.413 178.487 176.300 -0.376 0.000 1.131 256 R CA 2.113 57.565 56.100 -1.080 0.000 0.960 256 R CB -0.671 28.958 30.300 -1.118 0.000 0.856 256 R HN 0.306 nan 8.270 nan 0.000 0.436 257 E N 0.476 120.521 120.200 -0.257 0.000 2.110 257 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 257 E C 0.440 177.021 176.600 -0.031 0.000 0.988 257 E CA 1.303 57.632 56.400 -0.118 0.000 0.804 257 E CB 0.204 29.842 29.700 -0.102 0.000 0.745 257 E HN 0.254 nan 8.360 nan 0.000 0.458 258 D N -0.642 119.773 120.400 0.025 0.000 2.363 258 D HA -0.046 4.594 4.640 -0.000 0.000 0.214 258 D C 0.975 177.339 176.300 0.106 0.000 1.093 258 D CA -0.229 53.804 54.000 0.056 0.000 0.837 258 D CB -0.437 40.411 40.800 0.081 0.000 0.948 258 D HN 0.357 nan 8.370 nan 0.000 0.507 259 W N 2.067 123.364 121.300 -0.006 0.000 2.304 259 W HA -0.223 4.437 4.660 -0.000 0.000 0.315 259 W C 1.752 178.303 176.519 0.054 0.000 1.233 259 W CA 1.965 59.356 57.345 0.076 0.000 1.261 259 W CB -0.324 29.200 29.460 0.107 0.000 1.150 259 W HN 0.096 nan 8.180 nan 0.000 0.494 260 G N 0.201 109.044 108.800 0.073 0.000 2.498 260 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 260 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 260 G C 1.355 176.209 174.900 -0.076 0.000 1.119 260 G CA 0.635 45.725 45.100 -0.017 0.000 0.766 260 G HN 0.470 nan 8.290 nan 0.000 0.552 261 Q N -0.509 119.245 119.800 -0.077 0.000 2.488 261 Q HA 0.171 4.511 4.340 -0.000 0.000 0.211 261 Q C 0.448 176.434 176.000 -0.024 0.000 0.967 261 Q CA -0.023 55.755 55.803 -0.042 0.000 0.926 261 Q CB 0.027 28.704 28.738 -0.101 0.000 0.992 261 Q HN 0.410 nan 8.270 nan 0.000 0.506 262 L N 0.438 121.560 121.223 -0.167 0.000 2.349 262 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 262 L C 0.141 176.909 176.870 -0.171 0.000 1.115 262 L CA -0.264 54.455 54.840 -0.202 0.000 0.820 262 L CB 1.238 43.009 42.059 -0.479 0.000 1.135 262 L HN -0.088 nan 8.230 nan 0.000 0.445 263 S N 1.014 116.649 115.700 -0.109 0.000 2.735 263 S HA 0.562 5.031 4.470 -0.000 0.000 0.276 263 S C -0.633 173.930 174.600 -0.063 0.000 0.957 263 S CA 0.064 58.215 58.200 -0.082 0.000 0.933 263 S CB 0.650 63.813 63.200 -0.062 0.000 1.182 263 S HN 1.393 nan 8.310 nan 0.000 0.459 275 Q N 0.147 119.971 119.800 0.040 0.000 2.330 275 Q HA 0.515 4.855 4.340 -0.000 0.000 0.269 275 Q C 0.589 176.606 176.000 0.028 0.000 1.022 275 Q CA -0.478 55.346 55.803 0.035 0.000 0.796 275 Q CB 2.345 31.103 28.738 0.034 0.000 1.271 275 Q HN 0.535 nan 8.270 nan 0.000 0.450 276 S N 1.030 116.736 115.700 0.011 0.000 2.503 276 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 276 S C 0.790 175.360 174.600 -0.051 0.000 0.999 276 S CA 0.476 58.666 58.200 -0.017 0.000 0.914 276 S CB 0.070 63.247 63.200 -0.038 0.000 0.782 276 S HN 0.764 nan 8.310 nan 0.000 0.520 277 N N 0.979 119.651 118.700 -0.048 0.000 2.301 277 N HA 0.459 5.198 4.740 -0.000 0.000 0.247 277 N C -0.459 175.047 175.510 -0.007 0.000 1.347 277 N CA 0.116 53.132 53.050 -0.057 0.000 0.844 277 N CB 0.494 38.892 38.487 -0.149 0.000 1.332 277 N HN 0.424 nan 8.380 nan 0.000 0.494 278 A N -0.659 122.168 122.820 0.011 0.000 2.594 278 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 278 A C 0.378 177.979 177.584 0.028 0.000 1.105 278 A CA -0.175 51.876 52.037 0.023 0.000 0.694 278 A CB 0.996 20.014 19.000 0.029 0.000 1.291 278 A HN 0.999 nan 8.150 nan 0.000 0.410 279 G N 0.001 108.818 108.800 0.029 0.000 2.728 279 G HA2 0.164 4.123 3.960 -0.000 0.000 0.294 279 G HA3 0.164 4.123 3.960 -0.000 0.000 0.294 279 G C -2.563 172.358 174.900 0.035 0.000 1.342 279 G CA -0.190 44.930 45.100 0.032 0.000 0.866 279 G HN 1.158 nan 8.290 nan 0.000 0.534 280 P HA 0.498 nan 4.420 nan 0.000 0.279 280 P C -0.133 177.203 177.300 0.059 0.000 1.276 280 P CA -0.829 62.297 63.100 0.043 0.000 0.801 280 P CB 0.708 32.434 31.700 0.043 0.000 1.127 281 R N 1.256 121.790 120.500 0.056 0.000 2.421 281 R HA 0.225 4.565 4.340 -0.000 0.000 0.305 281 R C -1.964 174.422 176.300 0.143 0.000 1.039 281 R CA -0.908 55.241 56.100 0.081 0.000 1.003 281 R CB -0.713 29.603 30.300 0.027 0.000 0.959 281 R HN 0.324 nan 8.270 nan 0.000 0.427 282 P HA 0.006 nan 4.420 nan 0.000 0.274 282 P C -1.112 176.375 177.300 0.311 0.000 1.246 282 P CA -0.261 62.975 63.100 0.227 0.000 0.795 282 P CB 0.487 32.312 31.700 0.208 0.000 1.006 283 H N 1.869 121.021 119.070 0.137 0.000 2.582 283 H HA 0.122 4.678 4.556 -0.000 0.000 0.345 283 H C 1.311 176.662 175.328 0.039 0.000 1.104 283 H CA -0.113 56.003 56.048 0.114 0.000 1.390 283 H CB 0.792 30.585 29.762 0.052 0.000 1.461 283 H HN 0.424 nan 8.280 nan 0.000 0.551 284 I N 3.907 124.389 120.570 -0.147 0.000 2.300 284 I HA -0.256 3.914 4.170 -0.000 0.000 0.252 284 I C 2.100 178.244 176.117 0.045 0.000 1.119 284 I CA 1.825 62.993 61.300 -0.218 0.000 1.384 284 I CB -0.383 37.494 38.000 -0.205 0.000 1.062 284 I HN 0.818 nan 8.210 nan 0.000 0.426 285 G N -0.227 108.807 108.800 0.391 0.000 2.479 285 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 285 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 285 G C 0.998 175.943 174.900 0.075 0.000 1.115 285 G CA 1.007 46.244 45.100 0.229 0.000 0.757 285 G HN 0.443 nan 8.290 nan 0.000 0.560 286 D N 0.025 120.479 120.400 0.090 0.000 2.388 286 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 286 D C 1.274 177.572 176.300 -0.004 0.000 1.133 286 D CA 0.378 54.393 54.000 0.025 0.000 0.831 286 D CB 0.501 41.326 40.800 0.042 0.000 0.962 286 D HN 0.424 nan 8.370 nan 0.000 0.502 287 T N -3.197 111.339 114.554 -0.030 0.000 2.927 287 T HA 0.412 4.762 4.350 -0.000 0.000 0.286 287 T C 1.460 176.092 174.700 -0.114 0.000 1.040 287 T CA -0.711 61.340 62.100 -0.080 0.000 1.010 287 T CB 1.203 69.992 68.868 -0.131 0.000 1.177 287 T HN -0.170 nan 8.240 nan 0.000 0.546 288 L N -0.455 120.633 121.223 -0.225 0.000 2.191 288 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 288 L C 2.253 179.027 176.870 -0.160 0.000 1.103 288 L CA 1.109 55.806 54.840 -0.238 0.000 0.769 288 L CB -0.737 41.163 42.059 -0.264 0.000 0.908 288 L HN 0.600 nan 8.230 nan 0.000 0.438 289 F N 0.106 120.100 119.950 0.074 0.000 2.192 289 F HA -0.262 4.265 4.527 0.000 0.000 0.301 289 F C 2.850 178.729 175.800 0.131 0.000 1.079 289 F CA 1.683 59.802 58.000 0.198 0.000 1.303 289 F CB -1.429 37.666 39.000 0.158 0.000 1.024 289 F HN 0.211 nan 8.300 nan 0.000 0.494 290 T N -1.815 112.803 114.554 0.106 0.000 3.051 290 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 290 T C 1.786 176.419 174.700 -0.113 0.000 1.127 290 T CA 0.804 62.884 62.100 -0.034 0.000 1.107 290 T CB -0.642 68.189 68.868 -0.061 0.000 0.898 290 T HN 0.350 nan 8.240 nan 0.000 0.517 291 L N -0.932 120.110 121.223 -0.301 0.000 2.313 291 L HA 0.243 4.582 4.340 -0.000 0.000 0.214 291 L C 0.827 177.378 176.870 -0.531 0.000 1.119 291 L CA 0.590 55.151 54.840 -0.464 0.000 0.809 291 L CB -0.326 41.232 42.059 -0.835 0.000 0.933 291 L HN 0.244 nan 8.230 nan 0.000 0.449 292 F N 0.078 120.064 119.950 0.060 0.000 2.974 292 F HA 0.214 4.741 4.527 -0.000 0.000 0.292 292 F C 1.549 177.500 175.800 0.251 0.000 1.209 292 F CA -0.200 57.829 58.000 0.049 0.000 1.366 292 F CB -0.348 38.658 39.000 0.010 0.000 1.033 292 F HN -0.027 nan 8.300 nan 0.000 0.516 293 R N 0.361 121.030 120.500 0.281 0.000 2.629 293 R HA 0.535 4.874 4.340 -0.000 0.000 0.408 293 R C 0.040 176.450 176.300 0.183 0.000 1.057 293 R CA -0.094 56.195 56.100 0.316 0.000 1.119 293 R CB 0.012 30.358 30.300 0.076 0.000 1.403 293 R HN 0.180 nan 8.270 nan 0.000 0.576 294 A N 2.065 124.971 122.820 0.144 0.000 2.425 294 A HA 0.295 4.615 4.320 -0.000 0.000 0.242 294 A C -1.506 176.140 177.584 0.103 0.000 1.077 294 A CA -1.205 50.900 52.037 0.114 0.000 0.781 294 A CB 0.309 19.379 19.000 0.117 0.000 1.020 294 A HN 0.221 nan 8.150 nan 0.000 0.494 295 P HA -0.185 nan 4.420 nan 0.000 0.216 295 P C 0.726 178.090 177.300 0.106 0.000 1.150 295 P CA 1.572 64.727 63.100 0.091 0.000 0.843 295 P CB 0.095 31.839 31.700 0.072 0.000 0.787 296 E N -0.092 120.159 120.200 0.085 0.000 2.171 296 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 296 E C 2.013 178.691 176.600 0.130 0.000 0.997 296 E CA 1.031 57.481 56.400 0.083 0.000 0.810 296 E CB -0.911 28.798 29.700 0.014 0.000 0.738 296 E HN 0.316 nan 8.360 nan 0.000 0.467 297 L N -0.276 120.987 121.223 0.067 0.000 2.529 297 L HA 0.122 4.461 4.340 -0.000 0.000 0.223 297 L C 0.071 177.155 176.870 0.358 0.000 1.113 297 L CA -0.292 54.627 54.840 0.131 0.000 0.861 297 L CB -0.016 41.957 42.059 -0.143 0.000 1.012 297 L HN 0.070 nan 8.230 nan 0.000 0.461 298 L N -0.239 121.105 121.223 0.202 0.000 2.375 298 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 298 L C 0.457 177.272 176.870 -0.092 0.000 1.058 298 L CA -0.078 54.790 54.840 0.046 0.000 0.803 298 L CB 1.138 43.244 42.059 0.078 0.000 1.212 298 L HN -0.096 nan 8.230 nan 0.000 0.451 299 A N 1.984 124.584 122.820 -0.366 0.000 2.247 299 A HA 0.695 5.015 4.320 -0.000 0.000 0.313 299 A C -1.842 175.671 177.584 -0.118 0.000 1.109 299 A CA -1.094 50.705 52.037 -0.397 0.000 0.890 299 A CB -0.250 18.352 19.000 -0.662 0.000 1.239 299 A HN 0.681 nan 8.150 nan 0.000 0.506 300 P HA -0.108 nan 4.420 nan 0.000 0.223 300 P C 0.482 177.769 177.300 -0.022 0.000 1.144 300 P CA 1.361 64.454 63.100 -0.012 0.000 0.783 300 P CB -0.048 31.657 31.700 0.009 0.000 0.771 301 N N -1.445 117.225 118.700 -0.050 0.000 2.336 301 N HA 0.083 4.823 4.740 -0.000 0.000 0.189 301 N C 1.329 176.829 175.510 -0.016 0.000 1.113 301 N CA 0.700 53.730 53.050 -0.034 0.000 0.858 301 N CB -0.713 37.745 38.487 -0.049 0.000 0.970 301 N HN 0.184 nan 8.380 nan 0.000 0.471 302 G N -0.558 108.235 108.800 -0.011 0.000 2.299 302 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 302 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 302 G C -0.301 174.640 174.900 0.069 0.000 1.027 302 G CA 0.331 45.451 45.100 0.034 0.000 0.619 302 G HN 0.464 nan 8.290 nan 0.000 0.513 303 D N 0.260 120.669 120.400 0.016 0.000 2.423 303 D HA 0.597 5.237 4.640 -0.000 0.000 0.255 303 D C 1.106 177.367 176.300 -0.066 0.000 1.174 303 D CA -0.454 53.564 54.000 0.029 0.000 1.008 303 D CB 0.721 41.491 40.800 -0.049 0.000 1.101 303 D HN 0.265 nan 8.370 nan 0.000 0.516 304 L N 0.498 121.655 121.223 -0.109 0.000 2.453 304 L HA 0.149 4.489 4.340 -0.000 0.000 0.261 304 L C -0.050 176.727 176.870 -0.156 0.000 1.179 304 L CA -0.489 54.290 54.840 -0.101 0.000 0.813 304 L CB 0.316 42.230 42.059 -0.241 0.000 1.110 304 L HN 0.275 nan 8.230 nan 0.000 0.466 305 Y N 1.095 121.407 120.300 0.019 0.000 2.326 305 Y HA 0.021 4.571 4.550 -0.000 0.000 0.333 305 Y C 1.575 177.267 175.900 -0.348 0.000 1.240 305 Y CA -0.091 57.920 58.100 -0.148 0.000 1.365 305 Y CB 0.375 38.720 38.460 -0.192 0.000 1.289 305 Y HN 0.513 nan 8.280 nan 0.000 0.548 306 N N 0.784 119.271 118.700 -0.355 0.000 2.149 306 N HA -0.164 4.575 4.740 -0.000 0.000 0.188 306 N C 1.759 176.657 175.510 -1.020 0.000 1.019 306 N CA 1.695 54.216 53.050 -0.883 0.000 0.857 306 N CB -0.208 37.573 38.487 -1.178 0.000 0.997 306 N HN 0.483 nan 8.380 nan 0.000 0.426 307 V N 0.497 120.045 119.914 -0.610 0.000 2.287 307 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 307 V C 1.981 177.934 176.094 -0.236 0.000 1.053 307 V CA 1.572 63.673 62.300 -0.331 0.000 1.027 307 V CB -1.044 30.436 31.823 -0.571 0.000 0.646 307 V HN 0.034 nan 8.190 nan 0.000 0.447 308 F N 1.458 121.343 119.950 -0.109 0.000 2.206 308 F HA 0.135 4.662 4.527 -0.000 0.000 0.298 308 F C 2.582 178.249 175.800 -0.222 0.000 1.090 308 F CA 0.662 58.573 58.000 -0.148 0.000 1.323 308 F CB -1.446 37.486 39.000 -0.114 0.000 1.028 308 F HN 0.112 nan 8.300 nan 0.000 0.492 309 A N -0.168 122.592 122.820 -0.101 0.000 1.933 309 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 309 A C 2.066 179.705 177.584 0.092 0.000 1.175 309 A CA 1.308 53.307 52.037 -0.064 0.000 0.628 309 A CB -1.157 17.784 19.000 -0.099 0.000 0.814 309 A HN 0.463 nan 8.150 nan 0.000 0.444 310 W N -0.396 120.945 121.300 0.068 0.000 2.388 310 W HA -0.004 4.656 4.660 -0.001 0.000 0.294 310 W C 2.786 179.312 176.519 0.013 0.000 1.212 310 W CA 0.715 58.093 57.345 0.055 0.000 1.271 310 W CB -1.203 28.262 29.460 0.009 0.000 1.126 310 W HN 0.456 nan 8.180 nan 0.000 0.535 311 A N 0.534 123.454 122.820 0.166 0.000 1.908 311 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 311 A C 2.168 179.702 177.584 -0.084 0.000 1.181 311 A CA 1.656 53.708 52.037 0.024 0.000 0.627 311 A CB -1.098 17.886 19.000 -0.026 0.000 0.818 311 A HN 0.223 nan 8.150 nan 0.000 0.445 312 L N -0.531 120.570 121.223 -0.204 0.000 2.079 312 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 312 L C 2.096 178.936 176.870 -0.050 0.000 1.081 312 L CA 1.567 56.183 54.840 -0.374 0.000 0.752 312 L CB -0.798 40.603 42.059 -1.096 0.000 0.896 312 L HN 0.318 nan 8.230 nan 0.000 0.433 313 D N -0.305 120.233 120.400 0.230 0.000 2.117 313 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 313 D C 2.322 178.755 176.300 0.222 0.000 0.987 313 D CA 1.022 55.257 54.000 0.391 0.000 0.829 313 D CB -0.255 40.790 40.800 0.407 0.000 0.961 313 D HN 0.079 nan 8.370 nan 0.000 0.460 314 V N 0.979 120.976 119.914 0.138 0.000 2.295 314 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 314 V C 2.480 178.608 176.094 0.058 0.000 1.049 314 V CA 1.149 63.497 62.300 0.080 0.000 1.024 314 V CB -0.536 31.316 31.823 0.048 0.000 0.648 314 V HN 0.150 nan 8.190 nan 0.000 0.447 315 L N 0.979 122.212 121.223 0.017 0.000 2.013 315 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 315 L C 2.439 179.341 176.870 0.054 0.000 1.073 315 L CA 2.559 57.385 54.840 -0.024 0.000 0.753 315 L CB -1.001 40.972 42.059 -0.142 0.000 0.890 315 L HN 0.245 nan 8.230 nan 0.000 0.432 316 A N -0.711 122.222 122.820 0.190 0.000 1.902 316 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 316 A C 2.350 180.043 177.584 0.182 0.000 1.181 316 A CA 1.975 54.193 52.037 0.301 0.000 0.623 316 A CB -0.618 18.677 19.000 0.492 0.000 0.818 316 A HN 0.482 nan 8.150 nan 0.000 0.443 317 K N -0.169 120.316 120.400 0.142 0.000 2.025 317 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 317 K C 2.104 178.733 176.600 0.049 0.000 1.049 317 K CA 1.423 57.764 56.287 0.090 0.000 0.933 317 K CB -0.223 32.326 32.500 0.081 0.000 0.714 317 K HN 0.296 nan 8.250 nan 0.000 0.438 318 R N 0.464 120.985 120.500 0.036 0.000 2.073 318 R HA -0.034 4.305 4.340 -0.000 0.000 0.234 318 R C 2.392 178.677 176.300 -0.025 0.000 1.134 318 R CA 1.501 57.605 56.100 0.006 0.000 0.952 318 R CB -0.834 29.470 30.300 0.006 0.000 0.850 318 R HN 0.313 nan 8.270 nan 0.000 0.433 319 L N 0.342 121.553 121.223 -0.020 0.000 2.156 319 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 319 L C 2.830 179.678 176.870 -0.037 0.000 1.095 319 L CA 0.695 55.508 54.840 -0.046 0.000 0.770 319 L CB -0.484 41.553 42.059 -0.036 0.000 0.914 319 L HN 0.175 nan 8.230 nan 0.000 0.439 320 R N 1.021 121.526 120.500 0.008 0.000 2.112 320 R HA -0.235 4.104 4.340 -0.000 0.000 0.242 320 R C 2.273 178.543 176.300 -0.051 0.000 1.137 320 R CA 2.365 58.471 56.100 0.011 0.000 0.944 320 R CB -0.322 30.005 30.300 0.045 0.000 0.857 320 R HN 0.447 nan 8.270 nan 0.000 0.435 321 S N -0.422 115.230 115.700 -0.080 0.000 2.603 321 S HA 0.086 4.555 4.470 -0.000 0.000 0.220 321 S C 1.005 175.410 174.600 -0.325 0.000 0.967 321 S CA -0.160 57.951 58.200 -0.148 0.000 0.920 321 S CB -0.060 63.089 63.200 -0.085 0.000 0.773 321 S HN 0.203 nan 8.310 nan 0.000 0.529 322 M N 2.525 121.955 119.600 -0.284 0.000 2.241 322 M HA 0.244 4.724 4.480 -0.000 0.000 0.335 322 M C -0.192 175.851 176.300 -0.428 0.000 1.122 322 M CA 0.001 55.094 55.300 -0.346 0.000 1.164 322 M CB 0.420 32.884 32.600 -0.226 0.000 1.459 322 M HN 0.214 nan 8.290 nan 0.000 0.461 323 H N 1.862 120.896 119.070 -0.061 0.000 2.673 323 H HA 0.401 4.957 4.556 -0.000 0.000 0.293 323 H C -1.091 174.054 175.328 -0.304 0.000 1.065 323 H CA -0.442 55.507 56.048 -0.166 0.000 1.236 323 H CB 0.242 29.992 29.762 -0.020 0.000 1.389 323 H HN 0.325 nan 8.280 nan 0.000 0.481 324 V N 4.590 124.303 119.914 -0.334 0.000 2.472 324 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 324 V C -0.158 175.596 176.094 -0.567 0.000 1.037 324 V CA -0.503 61.626 62.300 -0.285 0.000 0.908 324 V CB 0.832 32.582 31.823 -0.122 0.000 0.985 324 V HN 0.414 nan 8.190 nan 0.000 0.454 325 F N 3.526 123.514 119.950 0.064 0.000 2.563 325 F HA 0.639 5.166 4.527 -0.001 0.000 0.316 325 F C -0.213 175.604 175.800 0.029 0.000 1.076 325 F CA -0.960 57.065 58.000 0.042 0.000 0.921 325 F CB 1.738 40.756 39.000 0.031 0.000 1.209 325 F HN 0.153 nan 8.300 nan 0.000 0.462 326 I N 3.658 124.341 120.570 0.188 0.000 2.354 326 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 326 I C -0.855 175.282 176.117 0.034 0.000 0.989 326 I CA -0.708 60.649 61.300 0.095 0.000 1.188 326 I CB 1.449 39.488 38.000 0.065 0.000 1.342 326 I HN 0.387 nan 8.210 nan 0.000 0.457 327 L N 6.510 127.701 121.223 -0.054 0.000 2.298 327 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 327 L C -0.183 176.483 176.870 -0.339 0.000 1.013 327 L CA -0.189 54.507 54.840 -0.240 0.000 0.824 327 L CB 1.023 42.828 42.059 -0.423 0.000 1.221 327 L HN 0.400 nan 8.230 nan 0.000 0.418 328 D N 3.535 123.800 120.400 -0.225 0.000 2.346 328 D HA -0.033 4.607 4.640 -0.000 0.000 0.260 328 D C 0.200 176.372 176.300 -0.213 0.000 1.252 328 D CA 0.392 54.306 54.000 -0.143 0.000 0.895 328 D CB 0.495 41.253 40.800 -0.071 0.000 1.097 328 D HN 0.536 nan 8.370 nan 0.000 0.489 329 Y N 1.273 121.553 120.300 -0.034 0.000 2.511 329 Y HA 0.021 4.571 4.550 0.001 0.000 0.279 329 Y C 1.135 177.008 175.900 -0.044 0.000 1.157 329 Y CA -0.092 57.979 58.100 -0.048 0.000 1.300 329 Y CB 0.265 38.676 38.460 -0.081 0.000 1.052 329 Y HN 0.327 nan 8.280 nan 0.000 0.529 330 D N 1.594 122.044 120.400 0.083 0.000 2.671 330 D HA 0.110 4.750 4.640 -0.000 0.000 0.228 330 D C -0.439 175.877 176.300 0.027 0.000 1.102 330 D CA 0.445 54.474 54.000 0.048 0.000 1.044 330 D CB -0.495 40.326 40.800 0.035 0.000 1.113 330 D HN 0.347 nan 8.370 nan 0.000 0.480 331 Q N -0.419 119.401 119.800 0.032 0.000 2.685 331 Q HA 0.270 4.609 4.340 -0.000 0.000 0.301 331 Q C -0.508 175.507 176.000 0.025 0.000 0.924 331 Q CA -1.004 54.809 55.803 0.016 0.000 0.755 331 Q CB 1.069 29.805 28.738 -0.004 0.000 1.470 331 Q HN 0.258 nan 8.270 nan 0.000 0.434 332 S N -0.415 115.294 115.700 0.014 0.000 2.603 332 S HA 0.246 4.716 4.470 -0.000 0.000 0.268 332 S C -2.038 172.574 174.600 0.019 0.000 1.317 332 S CA -0.875 57.334 58.200 0.015 0.000 1.012 332 S CB 0.726 63.930 63.200 0.007 0.000 0.926 332 S HN 0.345 nan 8.310 nan 0.000 0.539 333 P HA -0.164 nan 4.420 nan 0.000 0.216 333 P C 1.608 178.913 177.300 0.009 0.000 1.157 333 P CA 2.228 65.342 63.100 0.023 0.000 0.880 333 P CB -0.287 31.423 31.700 0.017 0.000 0.791 334 A N -0.569 122.251 122.820 -0.001 0.000 1.933 334 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 334 A C 2.493 180.067 177.584 -0.017 0.000 1.175 334 A CA 2.002 54.032 52.037 -0.011 0.000 0.628 334 A CB -1.816 17.177 19.000 -0.011 0.000 0.814 334 A HN 0.289 nan 8.150 nan 0.000 0.444 335 G N -0.688 108.104 108.800 -0.014 0.000 2.421 335 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 335 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 335 G C 1.603 176.479 174.900 -0.039 0.000 1.171 335 G CA 1.324 46.410 45.100 -0.023 0.000 0.775 335 G HN 0.518 nan 8.290 nan 0.000 0.543 336 C N -0.071 119.210 119.300 -0.031 0.000 2.413 336 C HA -0.010 4.450 4.460 -0.000 0.000 0.276 336 C C 2.820 177.769 174.990 -0.069 0.000 1.236 336 C CA 0.994 59.975 59.018 -0.061 0.000 1.735 336 C CB -0.925 26.825 27.740 0.015 0.000 2.031 336 C HN 0.555 nan 8.230 nan 0.000 0.474 337 R N 1.021 121.497 120.500 -0.040 0.000 2.083 337 R HA -0.163 4.176 4.340 -0.000 0.000 0.237 337 R C 1.569 177.833 176.300 -0.060 0.000 1.137 337 R CA 2.176 58.248 56.100 -0.048 0.000 0.951 337 R CB -0.479 29.799 30.300 -0.038 0.000 0.851 337 R HN 0.491 nan 8.270 nan 0.000 0.434 338 D N 0.007 120.375 120.400 -0.053 0.000 2.224 338 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 338 D C 1.613 177.873 176.300 -0.067 0.000 0.965 338 D CA 1.168 55.135 54.000 -0.055 0.000 0.852 338 D CB -0.025 40.749 40.800 -0.042 0.000 0.947 338 D HN 0.402 nan 8.370 nan 0.000 0.494 339 A N 0.706 123.479 122.820 -0.079 0.000 1.929 339 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 339 A C 2.099 179.616 177.584 -0.112 0.000 1.176 339 A CA 0.654 52.634 52.037 -0.094 0.000 0.628 339 A CB -0.504 18.429 19.000 -0.113 0.000 0.816 339 A HN 0.220 nan 8.150 nan 0.000 0.444 340 L N -0.762 120.389 121.223 -0.120 0.000 2.056 340 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 340 L C 2.190 178.990 176.870 -0.118 0.000 1.078 340 L CA 1.725 56.492 54.840 -0.123 0.000 0.749 340 L CB -0.642 41.353 42.059 -0.106 0.000 0.901 340 L HN 0.317 nan 8.230 nan 0.000 0.433 341 L N -0.414 120.751 121.223 -0.098 0.000 1.989 341 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 341 L C 2.652 179.460 176.870 -0.103 0.000 1.071 341 L CA 2.049 56.833 54.840 -0.092 0.000 0.749 341 L CB -0.962 41.053 42.059 -0.073 0.000 0.890 341 L HN 0.477 nan 8.230 nan 0.000 0.431 342 Q N -0.715 119.028 119.800 -0.094 0.000 2.061 342 Q HA -0.231 4.108 4.340 -0.000 0.000 0.204 342 Q C 2.282 178.204 176.000 -0.130 0.000 0.984 342 Q CA 1.965 57.713 55.803 -0.092 0.000 0.846 342 Q CB -0.464 28.231 28.738 -0.071 0.000 0.902 342 Q HN 0.453 nan 8.270 nan 0.000 0.421 343 L N 0.789 121.915 121.223 -0.162 0.000 2.127 343 L HA -0.174 4.165 4.340 -0.000 0.000 0.211 343 L C 2.614 179.248 176.870 -0.394 0.000 1.089 343 L CA 2.333 57.012 54.840 -0.268 0.000 0.757 343 L CB -1.333 40.574 42.059 -0.254 0.000 0.899 343 L HN 0.438 nan 8.230 nan 0.000 0.434 344 T N -5.539 108.849 114.554 -0.276 0.000 3.007 344 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 344 T C 2.038 176.616 174.700 -0.204 0.000 1.107 344 T CA 1.155 63.104 62.100 -0.252 0.000 1.118 344 T CB -0.367 68.407 68.868 -0.156 0.000 0.889 344 T HN 0.214 nan 8.240 nan 0.000 0.506 345 S N 1.621 117.220 115.700 -0.168 0.000 2.359 345 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 345 S C 2.024 176.557 174.600 -0.112 0.000 1.035 345 S CA 1.191 59.321 58.200 -0.116 0.000 1.018 345 S CB -0.816 62.332 63.200 -0.087 0.000 0.876 345 S HN 0.781 nan 8.310 nan 0.000 0.448 346 G N 0.741 109.457 108.800 -0.141 0.000 3.383 346 G HA2 0.384 4.344 3.960 -0.000 0.000 0.251 346 G HA3 0.384 4.344 3.960 -0.000 0.000 0.251 346 G C 0.049 174.905 174.900 -0.074 0.000 1.203 346 G CA -0.306 44.747 45.100 -0.079 0.000 0.852 346 G HN 0.299 nan 8.290 nan 0.000 0.531 347 M N 0.588 120.096 119.600 -0.153 0.000 2.342 347 M HA 0.302 4.781 4.480 -0.000 0.000 0.332 347 M C -0.194 176.081 176.300 -0.042 0.000 1.166 347 M CA -0.658 54.598 55.300 -0.073 0.000 1.086 347 M CB 2.356 34.868 32.600 -0.148 0.000 1.541 347 M HN -0.240 nan 8.290 nan 0.000 0.462 348 V N 2.839 122.721 119.914 -0.053 0.000 2.508 348 V HA 0.097 4.217 4.120 -0.000 0.000 0.281 348 V C 0.126 176.221 176.094 0.003 0.000 1.041 348 V CA -0.284 61.967 62.300 -0.082 0.000 1.016 348 V CB 0.423 32.112 31.823 -0.224 0.000 0.984 348 V HN 0.808 nan 8.190 nan 0.000 0.478 349 Q N 2.367 122.152 119.800 -0.025 0.000 2.195 349 Q HA 0.713 5.053 4.340 -0.000 0.000 0.250 349 Q C 0.041 176.014 176.000 -0.045 0.000 0.988 349 Q CA -0.633 55.152 55.803 -0.030 0.000 0.911 349 Q CB 2.116 30.810 28.738 -0.073 0.000 1.258 349 Q HN 0.933 nan 8.270 nan 0.000 0.475 350 T N -2.951 111.573 114.554 -0.051 0.000 2.883 350 T HA 0.410 4.759 4.350 -0.000 0.000 0.296 350 T C -0.543 174.092 174.700 -0.108 0.000 1.117 350 T CA -0.914 61.155 62.100 -0.051 0.000 1.006 350 T CB 1.209 70.115 68.868 0.063 0.000 1.191 350 T HN 0.430 nan 8.240 nan 0.000 0.508 351 H N -0.277 118.829 119.070 0.061 0.000 2.505 351 H HA 0.607 5.162 4.556 -0.000 0.000 0.358 351 H C 0.273 175.641 175.328 0.067 0.000 1.304 351 H CA -0.278 55.803 56.048 0.054 0.000 1.393 351 H CB 1.598 31.387 29.762 0.046 0.000 1.591 351 H HN 0.704 nan 8.280 nan 0.000 0.595 352 V N -1.333 118.706 119.914 0.209 0.000 2.667 352 V HA 0.217 4.337 4.120 -0.000 0.000 0.308 352 V C 1.361 177.539 176.094 0.140 0.000 1.048 352 V CA -0.344 62.054 62.300 0.163 0.000 0.928 352 V CB 1.370 33.281 31.823 0.147 0.000 1.004 352 V HN 0.994 nan 8.190 nan 0.000 0.444 353 T N 0.908 115.535 114.554 0.122 0.000 2.652 353 T HA -0.079 4.270 4.350 -0.000 0.000 0.267 353 T C 0.874 175.610 174.700 0.059 0.000 1.039 353 T CA 1.791 63.931 62.100 0.067 0.000 1.153 353 T CB -0.768 68.109 68.868 0.015 0.000 0.863 353 T HN 1.245 nan 8.240 nan 0.000 0.428 354 T N -1.676 112.928 114.554 0.083 0.000 2.926 354 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 354 T C -2.415 172.334 174.700 0.082 0.000 1.054 354 T CA -2.047 60.094 62.100 0.069 0.000 1.015 354 T CB 1.833 70.735 68.868 0.057 0.000 1.167 354 T HN -0.164 nan 8.240 nan 0.000 0.526 355 P HA 0.029 nan 4.420 nan 0.000 0.216 355 P C 1.583 178.917 177.300 0.057 0.000 1.153 355 P CA 1.236 64.367 63.100 0.052 0.000 0.858 355 P CB -0.374 31.348 31.700 0.037 0.000 0.789 356 G N -1.308 107.532 108.800 0.066 0.000 3.026 356 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 356 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 356 G C 1.381 176.329 174.900 0.080 0.000 1.169 356 G CA 0.122 45.261 45.100 0.064 0.000 0.788 356 G HN 0.156 nan 8.290 nan 0.000 0.533 357 S N 0.716 116.490 115.700 0.122 0.000 2.356 357 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 357 S C 2.337 176.908 174.600 -0.048 0.000 1.032 357 S CA 0.520 58.791 58.200 0.118 0.000 1.005 357 S CB -0.092 63.270 63.200 0.270 0.000 0.867 357 S HN 0.272 nan 8.310 nan 0.000 0.449 358 I N 2.231 122.800 120.570 -0.001 0.000 2.069 358 I HA -0.143 4.027 4.170 -0.000 0.000 0.237 358 I C -0.716 175.373 176.117 -0.047 0.000 1.053 358 I CA 1.659 62.945 61.300 -0.023 0.000 1.311 358 I CB -2.898 35.101 38.000 -0.000 0.000 1.030 358 I HN 0.184 nan 8.210 nan 0.000 0.398 359 P HA -0.121 nan 4.420 nan 0.000 0.216 359 P C 1.794 179.064 177.300 -0.051 0.000 1.153 359 P CA 1.868 64.950 63.100 -0.029 0.000 0.858 359 P CB -0.261 31.433 31.700 -0.009 0.000 0.789 360 T N -0.523 113.987 114.554 -0.073 0.000 2.788 360 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 360 T C 1.791 176.395 174.700 -0.161 0.000 1.044 360 T CA 1.047 63.082 62.100 -0.108 0.000 1.139 360 T CB -0.854 67.938 68.868 -0.126 0.000 0.867 360 T HN 0.089 nan 8.240 nan 0.000 0.454 361 I N 0.563 121.006 120.570 -0.212 0.000 2.252 361 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 361 I C 2.671 178.723 176.117 -0.108 0.000 1.102 361 I CA 0.724 61.921 61.300 -0.172 0.000 1.385 361 I CB -0.471 37.440 38.000 -0.148 0.000 1.064 361 I HN 0.319 nan 8.210 nan 0.000 0.414 362 C N 0.831 120.078 119.300 -0.089 0.000 2.432 362 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 362 C C 2.507 177.464 174.990 -0.055 0.000 1.249 362 C CA 0.996 59.971 59.018 -0.072 0.000 1.725 362 C CB -0.967 26.741 27.740 -0.053 0.000 2.028 362 C HN 0.530 nan 8.230 nan 0.000 0.477 363 D N 0.514 120.888 120.400 -0.044 0.000 2.117 363 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 363 D C 2.045 178.338 176.300 -0.012 0.000 0.987 363 D CA 0.763 54.749 54.000 -0.023 0.000 0.829 363 D CB -0.604 40.186 40.800 -0.016 0.000 0.961 363 D HN 0.271 nan 8.370 nan 0.000 0.460 364 L N 1.193 122.404 121.223 -0.019 0.000 2.017 364 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 364 L C 2.208 179.092 176.870 0.024 0.000 1.073 364 L CA 1.761 56.609 54.840 0.013 0.000 0.745 364 L CB -1.147 40.913 42.059 0.001 0.000 0.894 364 L HN -0.064 nan 8.230 nan 0.000 0.432 365 A N 0.020 122.812 122.820 -0.046 0.000 1.858 365 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 365 A C 2.311 179.876 177.584 -0.031 0.000 1.190 365 A CA 1.567 53.541 52.037 -0.105 0.000 0.617 365 A CB -0.503 18.375 19.000 -0.204 0.000 0.827 365 A HN 0.473 nan 8.150 nan 0.000 0.443 366 R N -0.861 119.623 120.500 -0.026 0.000 2.091 366 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 366 R C 2.260 178.574 176.300 0.023 0.000 1.136 366 R CA 1.884 57.980 56.100 -0.007 0.000 0.959 366 R CB -0.893 29.399 30.300 -0.013 0.000 0.856 366 R HN 0.530 nan 8.270 nan 0.000 0.437 367 T N 1.001 115.575 114.554 0.034 0.000 2.788 367 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 367 T C 1.364 176.101 174.700 0.062 0.000 1.044 367 T CA 1.245 63.366 62.100 0.035 0.000 1.139 367 T CB -0.302 68.585 68.868 0.031 0.000 0.867 367 T HN 0.172 nan 8.240 nan 0.000 0.454 368 F N 2.352 122.261 119.950 -0.067 0.000 2.102 368 F HA 0.032 4.558 4.527 -0.001 0.000 0.298 368 F C 2.454 178.187 175.800 -0.111 0.000 1.105 368 F CA 0.888 58.838 58.000 -0.083 0.000 1.239 368 F CB -0.848 38.105 39.000 -0.078 0.000 0.991 368 F HN 0.140 nan 8.300 nan 0.000 0.474 369 A N 0.764 123.725 122.820 0.235 0.000 1.883 369 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 369 A C 2.450 180.031 177.584 -0.004 0.000 1.186 369 A CA 1.887 53.974 52.037 0.084 0.000 0.624 369 A CB -0.953 18.044 19.000 -0.005 0.000 0.822 369 A HN 0.487 nan 8.150 nan 0.000 0.444 370 R N -0.388 120.107 120.500 -0.008 0.000 2.070 370 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 370 R C 2.259 178.523 176.300 -0.059 0.000 1.137 370 R CA 1.955 58.037 56.100 -0.029 0.000 0.945 370 R CB -0.341 29.948 30.300 -0.018 0.000 0.845 370 R HN 0.702 nan 8.270 nan 0.000 0.430 371 E N -0.410 119.741 120.200 -0.082 0.000 2.076 371 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 371 E C 1.904 178.399 176.600 -0.175 0.000 0.979 371 E CA 1.137 57.469 56.400 -0.113 0.000 0.807 371 E CB 0.140 29.774 29.700 -0.110 0.000 0.761 371 E HN 0.392 nan 8.360 nan 0.000 0.454 372 M N -0.487 118.939 119.600 -0.291 0.000 2.615 372 M HA 0.175 4.655 4.480 -0.000 0.000 0.262 372 M C 1.029 177.149 176.300 -0.301 0.000 1.198 372 M CA 0.334 55.398 55.300 -0.393 0.000 1.165 372 M CB 0.990 33.117 32.600 -0.790 0.000 1.310 372 M HN -0.010 nan 8.290 nan 0.000 0.494 373 G N 1.975 110.660 108.800 -0.192 0.000 2.444 373 G HA2 0.351 4.311 3.960 -0.000 0.000 0.303 373 G HA3 0.351 4.311 3.960 -0.000 0.000 0.303 373 G C -0.436 174.412 174.900 -0.087 0.000 1.032 373 G CA -0.191 44.840 45.100 -0.116 0.000 1.137 373 G HN 0.335 nan 8.290 nan 0.000 0.430 374 E N 0.000 120.150 120.200 -0.084 0.000 2.725 374 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 374 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 374 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440