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 1io1_1_A DATA FIRST_RESID 56 DATA SEQUENCE NIKGLTQASR NANDGISIAQ TTEGALNEIN NNLQRVRELA VQSANSTNSQ DATA SEQUENCE SDLDSIQAEI TQRLNEIDRV SGQTQFNGVK VLAQDNTLTI QVGANDGETI DATA SEQUENCE DIDLKQINSQ TLGLDTLNVQ QKYKVSDTAA TVTGYADTTI ALDNSTFKAS DATA SEQUENCE ATGLGGTDQK IDGDLKFDDT TGKYYAKVTV TGGTGKDGYY EVSVDKTNGE DATA SEQUENCE VTLAGGATSP LTGGLPATAT EDVKNVQVAN ADLTEAKAAL TAAGVTGTAS DATA SEQUENCE VVKMSYTDNN GKTIDGGLAV KVGDDYYSAT QNKDGSISIN TTKYTADDGT DATA SEQUENCE SKTALNKLGG ADGKTEVVSI GGKTYAASKA EGHNFKAQPD LAEAAATTTE DATA SEQUENCE NPLQKIDAAL AQVDTLRSDL AAVQNRFNSA ITNLGNTVNN LTSAR 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 56 N HA 0.000 nan 4.740 nan 0.000 0.220 56 N C 0.000 175.514 175.510 0.006 0.000 1.280 56 N CA 0.000 53.053 53.050 0.005 0.000 0.885 56 N CB 0.000 38.490 38.487 0.005 0.000 1.341 57 I N 0.807 121.381 120.570 0.006 0.000 3.526 57 I HA 0.205 4.376 4.170 0.001 0.000 0.294 57 I C 1.674 177.796 176.117 0.008 0.000 1.229 57 I CA 0.089 61.393 61.300 0.007 0.000 1.408 57 I CB 0.017 38.021 38.000 0.007 0.000 1.127 57 I HN 0.355 nan 8.210 nan 0.000 0.439 58 K N 1.955 122.359 120.400 0.008 0.000 2.228 58 K HA -0.120 4.201 4.320 0.001 0.000 0.205 58 K C 2.068 178.674 176.600 0.010 0.000 1.045 58 K CA 1.733 58.025 56.287 0.008 0.000 0.931 58 K CB -0.483 32.022 32.500 0.007 0.000 0.727 58 K HN 0.651 nan 8.250 nan 0.000 0.458 59 G N 0.795 109.601 108.800 0.010 0.000 2.430 59 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 59 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 59 G C 1.412 176.321 174.900 0.015 0.000 1.146 59 G CA 0.163 45.270 45.100 0.012 0.000 0.793 59 G HN 0.092 nan 8.290 nan 0.000 0.537 60 L N 1.203 122.435 121.223 0.014 0.000 2.179 60 L HA -0.003 4.338 4.340 0.001 0.000 0.208 60 L C 3.217 180.097 176.870 0.018 0.000 1.096 60 L CA 1.543 56.393 54.840 0.017 0.000 0.779 60 L CB -0.457 41.610 42.059 0.014 0.000 0.922 60 L HN 0.383 nan 8.230 nan 0.000 0.443 61 T N -3.965 110.598 114.554 0.015 0.000 2.985 61 T HA -0.178 4.173 4.350 0.001 0.000 0.266 61 T C 1.757 176.466 174.700 0.016 0.000 1.076 61 T CA 0.746 62.854 62.100 0.014 0.000 1.135 61 T CB -0.051 68.824 68.868 0.011 0.000 0.890 61 T HN 0.085 nan 8.240 nan 0.000 0.480 62 Q N 2.049 121.858 119.800 0.016 0.000 2.079 62 Q HA 0.227 4.568 4.340 0.001 0.000 0.200 62 Q C 2.401 178.414 176.000 0.023 0.000 0.974 62 Q CA 1.832 57.646 55.803 0.017 0.000 0.840 62 Q CB -1.006 27.742 28.738 0.017 0.000 0.898 62 Q HN 0.627 nan 8.270 nan 0.000 0.430 63 A N -0.534 122.302 122.820 0.028 0.000 1.933 63 A HA -0.150 4.171 4.320 0.001 0.000 0.218 63 A C 2.301 179.912 177.584 0.044 0.000 1.175 63 A CA 1.828 53.889 52.037 0.039 0.000 0.628 63 A CB -1.027 17.996 19.000 0.039 0.000 0.814 63 A HN 0.440 nan 8.150 nan 0.000 0.444 64 S N -1.010 114.710 115.700 0.034 0.000 2.383 64 S HA -0.151 4.319 4.470 0.001 0.000 0.227 64 S C 2.186 176.795 174.600 0.016 0.000 1.026 64 S CA 1.353 59.572 58.200 0.031 0.000 0.981 64 S CB -0.337 62.878 63.200 0.024 0.000 0.818 64 S HN 0.599 nan 8.310 nan 0.000 0.472 65 R N 0.725 121.232 120.500 0.013 0.000 2.073 65 R HA -0.042 4.299 4.340 0.001 0.000 0.234 65 R C 1.989 178.286 176.300 -0.005 0.000 1.134 65 R CA 1.782 57.886 56.100 0.006 0.000 0.952 65 R CB -0.308 30.000 30.300 0.012 0.000 0.850 65 R HN 0.396 nan 8.270 nan 0.000 0.433 66 N N 0.448 119.152 118.700 0.006 0.000 2.120 66 N HA -0.156 4.585 4.740 0.001 0.000 0.188 66 N C 1.514 176.982 175.510 -0.070 0.000 1.024 66 N CA 1.544 54.592 53.050 -0.002 0.000 0.852 66 N CB -0.415 38.093 38.487 0.035 0.000 1.003 66 N HN 0.268 nan 8.380 nan 0.000 0.424 67 A N 1.049 123.852 122.820 -0.029 0.000 1.933 67 A HA -0.092 4.229 4.320 0.001 0.000 0.218 67 A C 2.026 179.441 177.584 -0.283 0.000 1.175 67 A CA 1.201 53.201 52.037 -0.061 0.000 0.628 67 A CB -0.395 18.691 19.000 0.142 0.000 0.814 67 A HN 0.262 nan 8.150 nan 0.000 0.444 68 N N -0.005 118.602 118.700 -0.155 0.000 2.331 68 N HA -0.108 4.633 4.740 0.001 0.000 0.180 68 N C 0.766 176.142 175.510 -0.222 0.000 1.019 68 N CA 1.229 54.186 53.050 -0.156 0.000 0.881 68 N CB -0.220 38.230 38.487 -0.062 0.000 0.972 68 N HN 0.394 nan 8.380 nan 0.000 0.435 69 D N 0.314 120.596 120.400 -0.196 0.000 2.144 69 D HA -0.047 4.594 4.640 0.001 0.000 0.200 69 D C 1.906 177.905 176.300 -0.501 0.000 0.978 69 D CA 0.715 54.606 54.000 -0.183 0.000 0.833 69 D CB -0.468 40.346 40.800 0.023 0.000 0.961 69 D HN 0.269 nan 8.370 nan 0.000 0.470 70 G N 0.834 109.212 108.800 -0.703 0.000 2.418 70 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 70 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 70 G C 1.791 176.112 174.900 -0.964 0.000 1.158 70 G CA 0.302 44.705 45.100 -1.162 0.000 0.771 70 G HN 0.266 nan 8.290 nan 0.000 0.545 71 I N 0.874 120.975 120.570 -0.782 0.000 2.179 71 I HA -0.168 4.003 4.170 0.001 0.000 0.242 71 I C 3.026 178.946 176.117 -0.329 0.000 1.088 71 I CA 1.105 62.186 61.300 -0.365 0.000 1.357 71 I CB -0.313 37.566 38.000 -0.202 0.000 1.051 71 I HN 0.102 nan 8.210 nan 0.000 0.409 72 S N 0.797 116.253 115.700 -0.407 0.000 2.370 72 S HA -0.207 4.264 4.470 0.001 0.000 0.226 72 S C 2.073 176.255 174.600 -0.697 0.000 1.033 72 S CA 1.509 59.441 58.200 -0.447 0.000 1.011 72 S CB -0.378 62.585 63.200 -0.394 0.000 0.852 72 S HN 0.413 nan 8.310 nan 0.000 0.457 73 I N 0.914 120.874 120.570 -1.016 0.000 2.394 73 I HA -0.152 4.019 4.170 0.001 0.000 0.251 73 I C 2.230 178.151 176.117 -0.326 0.000 1.136 73 I CA 0.944 61.761 61.300 -0.804 0.000 1.425 73 I CB -0.269 37.314 38.000 -0.695 0.000 1.079 73 I HN 0.289 nan 8.210 nan 0.000 0.425 74 A N -0.144 122.523 122.820 -0.255 0.000 1.929 74 A HA -0.194 4.127 4.320 0.001 0.000 0.216 74 A C 2.188 179.721 177.584 -0.086 0.000 1.176 74 A CA 1.206 53.179 52.037 -0.107 0.000 0.628 74 A CB -0.470 18.509 19.000 -0.036 0.000 0.816 74 A HN 0.536 nan 8.150 nan 0.000 0.444 75 Q N -0.849 118.883 119.800 -0.113 0.000 2.167 75 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 75 Q C 2.067 178.038 176.000 -0.048 0.000 0.970 75 Q CA 1.742 57.505 55.803 -0.068 0.000 0.855 75 Q CB -0.312 28.385 28.738 -0.068 0.000 0.911 75 Q HN 0.638 nan 8.270 nan 0.000 0.438 76 T N 0.377 114.891 114.554 -0.068 0.000 2.737 76 T HA -0.117 4.234 4.350 0.001 0.000 0.265 76 T C 1.912 176.612 174.700 -0.000 0.000 1.038 76 T CA 1.707 63.803 62.100 -0.007 0.000 1.144 76 T CB -0.311 68.583 68.868 0.043 0.000 0.866 76 T HN 0.329 nan 8.240 nan 0.000 0.434 77 T N 1.567 116.110 114.554 -0.019 0.000 2.821 77 T HA -0.099 4.251 4.350 0.001 0.000 0.267 77 T C 1.981 176.679 174.700 -0.002 0.000 1.046 77 T CA 1.455 63.552 62.100 -0.005 0.000 1.139 77 T CB -0.211 68.651 68.868 -0.011 0.000 0.871 77 T HN 0.448 nan 8.240 nan 0.000 0.454 78 E N 1.503 121.697 120.200 -0.009 0.000 2.072 78 E HA -0.011 4.340 4.350 0.001 0.000 0.191 78 E C 2.389 178.989 176.600 -0.000 0.000 0.985 78 E CA 1.602 57.999 56.400 -0.005 0.000 0.801 78 E CB -0.993 28.702 29.700 -0.008 0.000 0.750 78 E HN 0.395 nan 8.360 nan 0.000 0.452 79 G N 0.375 109.175 108.800 0.000 0.000 2.418 79 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 79 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 79 G C 1.736 176.641 174.900 0.008 0.000 1.158 79 G CA 1.163 46.266 45.100 0.005 0.000 0.771 79 G HN 0.468 nan 8.290 nan 0.000 0.545 80 A N 0.540 123.366 122.820 0.010 0.000 1.902 80 A HA 0.112 4.432 4.320 0.001 0.000 0.217 80 A C 2.414 180.003 177.584 0.008 0.000 1.181 80 A CA 1.241 53.284 52.037 0.011 0.000 0.623 80 A CB -0.413 18.596 19.000 0.015 0.000 0.818 80 A HN 0.347 nan 8.150 nan 0.000 0.443 81 L N -0.372 120.855 121.223 0.007 0.000 2.201 81 L HA -0.158 4.182 4.340 0.001 0.000 0.212 81 L C 2.409 179.282 176.870 0.005 0.000 1.105 81 L CA 1.352 56.195 54.840 0.006 0.000 0.775 81 L CB -0.467 41.595 42.059 0.005 0.000 0.913 81 L HN 0.536 nan 8.230 nan 0.000 0.440 82 N N -0.227 118.476 118.700 0.004 0.000 2.244 82 N HA -0.204 4.537 4.740 0.001 0.000 0.183 82 N C 1.859 177.372 175.510 0.004 0.000 1.016 82 N CA 1.029 54.081 53.050 0.004 0.000 0.866 82 N CB 0.113 38.602 38.487 0.003 0.000 0.980 82 N HN 0.107 nan 8.380 nan 0.000 0.430 83 E N 0.461 120.664 120.200 0.005 0.000 2.072 83 E HA -0.034 4.317 4.350 0.001 0.000 0.190 83 E C 2.029 178.632 176.600 0.005 0.000 0.982 83 E CA 0.564 56.968 56.400 0.005 0.000 0.803 83 E CB -0.237 29.467 29.700 0.006 0.000 0.755 83 E HN 0.484 nan 8.360 nan 0.000 0.453 84 I N 1.583 122.157 120.570 0.006 0.000 2.286 84 I HA -0.274 3.896 4.170 0.001 0.000 0.248 84 I C 2.468 178.587 176.117 0.004 0.000 1.115 84 I CA 0.884 62.188 61.300 0.005 0.000 1.392 84 I CB -0.294 37.709 38.000 0.006 0.000 1.065 84 I HN 0.149 nan 8.210 nan 0.000 0.418 85 N N 1.154 119.857 118.700 0.004 0.000 2.120 85 N HA -0.195 4.546 4.740 0.001 0.000 0.188 85 N C 1.548 177.060 175.510 0.003 0.000 1.024 85 N CA 1.506 54.558 53.050 0.003 0.000 0.852 85 N CB -0.136 38.353 38.487 0.003 0.000 1.003 85 N HN 0.478 nan 8.380 nan 0.000 0.424 86 N N 0.558 119.260 118.700 0.003 0.000 2.084 86 N HA -0.104 4.637 4.740 0.001 0.000 0.190 86 N C 1.389 176.900 175.510 0.003 0.000 1.030 86 N CA 0.787 53.839 53.050 0.003 0.000 0.849 86 N CB -0.115 38.374 38.487 0.003 0.000 1.012 86 N HN 0.309 nan 8.380 nan 0.000 0.423 87 N N 1.239 119.940 118.700 0.003 0.000 2.149 87 N HA -0.110 4.631 4.740 0.001 0.000 0.188 87 N C 1.796 177.307 175.510 0.003 0.000 1.019 87 N CA 0.817 53.868 53.050 0.003 0.000 0.857 87 N CB -0.190 38.299 38.487 0.003 0.000 0.997 87 N HN 0.286 nan 8.380 nan 0.000 0.426 88 L N 1.108 122.332 121.223 0.003 0.000 2.093 88 L HA -0.114 4.227 4.340 0.001 0.000 0.208 88 L C 2.440 179.311 176.870 0.002 0.000 1.085 88 L CA 0.825 55.666 54.840 0.002 0.000 0.755 88 L CB -0.273 41.787 42.059 0.002 0.000 0.904 88 L HN 0.105 nan 8.230 nan 0.000 0.435 89 Q N -0.237 119.564 119.800 0.002 0.000 2.119 89 Q HA -0.204 4.137 4.340 0.001 0.000 0.201 89 Q C 2.265 178.266 176.000 0.001 0.000 0.972 89 Q CA 1.154 56.958 55.803 0.001 0.000 0.847 89 Q CB -0.192 28.547 28.738 0.001 0.000 0.903 89 Q HN 0.279 nan 8.270 nan 0.000 0.433 90 R N 0.641 121.142 120.500 0.001 0.000 2.075 90 R HA -0.057 4.284 4.340 0.001 0.000 0.232 90 R C 2.100 178.400 176.300 0.001 0.000 1.126 90 R CA 1.058 57.159 56.100 0.001 0.000 0.963 90 R CB -0.760 29.541 30.300 0.001 0.000 0.858 90 R HN 0.048 nan 8.270 nan 0.000 0.435 91 V N 0.879 120.794 119.914 0.001 0.000 2.490 91 V HA -0.187 3.934 4.120 0.001 0.000 0.250 91 V C 2.520 178.614 176.094 -0.000 0.000 1.061 91 V CA 2.075 64.376 62.300 0.001 0.000 1.064 91 V CB -0.524 31.300 31.823 0.001 0.000 0.670 91 V HN 0.339 nan 8.190 nan 0.000 0.461 92 R N -0.382 120.118 120.500 -0.000 0.000 2.092 92 R HA -0.141 4.200 4.340 0.001 0.000 0.231 92 R C 2.342 178.641 176.300 -0.001 0.000 1.119 92 R CA 1.500 57.600 56.100 -0.001 0.000 0.970 92 R CB -0.109 30.191 30.300 -0.001 0.000 0.864 92 R HN 0.639 nan 8.270 nan 0.000 0.440 93 E N 0.394 120.594 120.200 -0.001 0.000 2.051 93 E HA -0.206 4.145 4.350 0.001 0.000 0.192 93 E C 2.028 178.627 176.600 -0.002 0.000 0.991 93 E CA 1.175 57.575 56.400 -0.001 0.000 0.799 93 E CB -0.104 29.596 29.700 -0.001 0.000 0.748 93 E HN 0.283 nan 8.360 nan 0.000 0.449 94 L N 0.557 121.779 121.223 -0.001 0.000 2.083 94 L HA -0.175 4.166 4.340 0.001 0.000 0.209 94 L C 2.528 179.396 176.870 -0.003 0.000 1.083 94 L CA 0.966 55.805 54.840 -0.002 0.000 0.752 94 L CB -0.393 41.665 42.059 -0.001 0.000 0.899 94 L HN 0.155 nan 8.230 nan 0.000 0.433 95 A N -0.586 122.233 122.820 -0.003 0.000 1.929 95 A HA -0.102 4.219 4.320 0.001 0.000 0.216 95 A C 2.312 179.893 177.584 -0.005 0.000 1.176 95 A CA 1.383 53.418 52.037 -0.004 0.000 0.628 95 A CB -0.643 18.355 19.000 -0.003 0.000 0.816 95 A HN 0.178 nan 8.150 nan 0.000 0.444 96 V N 0.027 119.939 119.914 -0.004 0.000 2.427 96 V HA -0.277 3.844 4.120 0.001 0.000 0.248 96 V C 2.675 178.766 176.094 -0.005 0.000 1.051 96 V CA 2.187 64.484 62.300 -0.004 0.000 1.048 96 V CB -0.700 31.121 31.823 -0.003 0.000 0.666 96 V HN 0.768 nan 8.190 nan 0.000 0.456 97 Q N 0.552 120.350 119.800 -0.004 0.000 2.079 97 Q HA -0.204 4.136 4.340 0.001 0.000 0.200 97 Q C 2.429 178.425 176.000 -0.007 0.000 0.974 97 Q CA 2.103 57.904 55.803 -0.005 0.000 0.840 97 Q CB -0.175 28.561 28.738 -0.003 0.000 0.898 97 Q HN 0.754 nan 8.270 nan 0.000 0.430 98 S N -0.356 115.340 115.700 -0.007 0.000 2.442 98 S HA -0.042 4.429 4.470 0.001 0.000 0.236 98 S C 1.708 176.301 174.600 -0.013 0.000 1.007 98 S CA 0.827 59.021 58.200 -0.010 0.000 0.965 98 S CB -0.207 62.987 63.200 -0.010 0.000 0.773 98 S HN 0.434 nan 8.310 nan 0.000 0.504 99 A N 1.469 124.282 122.820 -0.011 0.000 2.276 99 A HA 0.269 4.590 4.320 0.001 0.000 0.212 99 A C 0.847 178.424 177.584 -0.011 0.000 1.230 99 A CA -0.142 51.888 52.037 -0.012 0.000 0.844 99 A CB -0.649 18.345 19.000 -0.010 0.000 0.860 99 A HN 0.496 nan 8.150 nan 0.000 0.486 100 N N 0.367 119.061 118.700 -0.011 0.000 2.521 100 N HA 0.125 4.865 4.740 0.001 0.000 0.236 100 N C 0.461 175.963 175.510 -0.014 0.000 1.067 100 N CA 0.122 53.166 53.050 -0.010 0.000 0.939 100 N CB 0.395 38.877 38.487 -0.008 0.000 1.201 100 N HN 0.054 nan 8.380 nan 0.000 0.511 101 S N 1.216 116.907 115.700 -0.015 0.000 2.488 101 S HA -0.147 4.324 4.470 0.001 0.000 0.246 101 S C 1.651 176.240 174.600 -0.018 0.000 0.992 101 S CA 1.604 59.793 58.200 -0.018 0.000 0.963 101 S CB -0.296 62.894 63.200 -0.017 0.000 0.754 101 S HN 0.845 nan 8.310 nan 0.000 0.519 102 T N -0.132 114.414 114.554 -0.014 0.000 3.118 102 T HA 0.068 4.418 4.350 0.001 0.000 0.260 102 T C 0.561 175.252 174.700 -0.014 0.000 1.139 102 T CA -0.051 62.041 62.100 -0.012 0.000 1.085 102 T CB -0.269 68.594 68.868 -0.008 0.000 0.934 102 T HN 0.105 nan 8.240 nan 0.000 0.518 103 N N 3.480 122.170 118.700 -0.017 0.000 2.492 103 N HA 0.163 4.904 4.740 0.001 0.000 0.262 103 N C 0.313 175.808 175.510 -0.026 0.000 1.202 103 N CA 0.203 53.243 53.050 -0.017 0.000 0.926 103 N CB 1.385 39.860 38.487 -0.019 0.000 1.078 103 N HN 0.664 nan 8.380 nan 0.000 0.454 104 S N 1.463 117.151 115.700 -0.019 0.000 2.669 104 S HA 0.148 4.619 4.470 0.001 0.000 0.270 104 S C 1.111 175.684 174.600 -0.044 0.000 1.225 104 S CA -0.617 57.566 58.200 -0.027 0.000 0.991 104 S CB 1.357 64.555 63.200 -0.002 0.000 0.987 104 S HN 0.498 nan 8.310 nan 0.000 0.552 105 Q N 0.721 120.465 119.800 -0.093 0.000 2.170 105 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 105 Q C 2.444 178.454 176.000 0.017 0.000 0.976 105 Q CA 1.682 57.387 55.803 -0.162 0.000 0.858 105 Q CB -0.450 27.946 28.738 -0.571 0.000 0.907 105 Q HN 0.965 nan 8.270 nan 0.000 0.433 106 S N 0.820 116.576 115.700 0.094 0.000 2.402 106 S HA -0.156 4.315 4.470 0.001 0.000 0.229 106 S C 1.358 175.991 174.600 0.055 0.000 1.021 106 S CA 1.207 59.477 58.200 0.118 0.000 0.974 106 S CB -0.088 63.172 63.200 0.100 0.000 0.800 106 S HN 0.206 nan 8.310 nan 0.000 0.484 107 D N 1.915 122.332 120.400 0.028 0.000 2.117 107 D HA 0.052 4.692 4.640 0.001 0.000 0.198 107 D C 1.998 178.303 176.300 0.008 0.000 0.982 107 D CA 0.945 54.953 54.000 0.013 0.000 0.828 107 D CB -0.386 40.416 40.800 0.002 0.000 0.967 107 D HN 0.376 nan 8.370 nan 0.000 0.464 108 L N 0.819 122.042 121.223 0.001 0.000 2.083 108 L HA -0.161 4.180 4.340 0.001 0.000 0.209 108 L C 1.868 178.745 176.870 0.011 0.000 1.083 108 L CA 0.927 55.764 54.840 -0.005 0.000 0.752 108 L CB -0.271 41.771 42.059 -0.027 0.000 0.899 108 L HN -0.078 nan 8.230 nan 0.000 0.433 109 D N -0.796 119.625 120.400 0.034 0.000 2.117 109 D HA -0.170 4.471 4.640 0.001 0.000 0.198 109 D C 2.358 178.670 176.300 0.020 0.000 0.982 109 D CA 1.388 55.412 54.000 0.041 0.000 0.828 109 D CB -0.074 40.770 40.800 0.073 0.000 0.967 109 D HN 0.089 nan 8.370 nan 0.000 0.464 110 S N -0.103 115.608 115.700 0.019 0.000 2.356 110 S HA -0.098 4.372 4.470 0.001 0.000 0.223 110 S C 2.099 176.703 174.600 0.006 0.000 1.032 110 S CA 0.674 58.881 58.200 0.011 0.000 1.005 110 S CB -0.277 62.929 63.200 0.011 0.000 0.867 110 S HN 0.174 nan 8.310 nan 0.000 0.449 111 I N 1.150 121.723 120.570 0.005 0.000 2.286 111 I HA -0.155 4.016 4.170 0.001 0.000 0.248 111 I C 2.743 178.861 176.117 0.002 0.000 1.115 111 I CA 1.347 62.648 61.300 0.002 0.000 1.392 111 I CB -0.373 37.627 38.000 -0.000 0.000 1.065 111 I HN 0.367 nan 8.210 nan 0.000 0.418 112 Q N 1.327 121.129 119.800 0.003 0.000 2.119 112 Q HA -0.113 4.228 4.340 0.001 0.000 0.201 112 Q C 2.169 178.171 176.000 0.002 0.000 0.972 112 Q CA 1.977 57.781 55.803 0.003 0.000 0.847 112 Q CB -0.245 28.496 28.738 0.005 0.000 0.903 112 Q HN 0.481 nan 8.270 nan 0.000 0.433 113 A N 0.165 122.987 122.820 0.003 0.000 1.902 113 A HA -0.194 4.127 4.320 0.001 0.000 0.217 113 A C 2.018 179.603 177.584 0.001 0.000 1.181 113 A CA 1.823 53.861 52.037 0.001 0.000 0.623 113 A CB -0.698 18.302 19.000 0.000 0.000 0.818 113 A HN 0.486 nan 8.150 nan 0.000 0.443 114 E N 0.228 120.429 120.200 0.002 0.000 2.107 114 E HA -0.074 4.277 4.350 0.001 0.000 0.191 114 E C 1.664 178.265 176.600 0.002 0.000 0.982 114 E CA 1.115 57.516 56.400 0.002 0.000 0.809 114 E CB -0.396 29.305 29.700 0.002 0.000 0.756 114 E HN 0.621 nan 8.360 nan 0.000 0.459 115 I N 0.231 120.801 120.570 0.002 0.000 2.226 115 I HA -0.248 3.923 4.170 0.001 0.000 0.245 115 I C 2.066 178.184 176.117 0.002 0.000 1.100 115 I CA 1.522 62.823 61.300 0.001 0.000 1.374 115 I CB -0.376 37.625 38.000 0.001 0.000 1.057 115 I HN 0.169 nan 8.210 nan 0.000 0.413 116 T N 0.105 114.660 114.554 0.002 0.000 2.788 116 T HA -0.171 4.179 4.350 0.001 0.000 0.268 116 T C 1.911 176.613 174.700 0.003 0.000 1.044 116 T CA 1.063 63.164 62.100 0.003 0.000 1.139 116 T CB -0.110 68.760 68.868 0.003 0.000 0.867 116 T HN 0.304 nan 8.240 nan 0.000 0.454 117 Q N 0.670 120.471 119.800 0.002 0.000 2.084 117 Q HA -0.010 4.330 4.340 0.001 0.000 0.202 117 Q C 2.627 178.628 176.000 0.003 0.000 0.978 117 Q CA 1.080 56.884 55.803 0.002 0.000 0.844 117 Q CB -0.234 28.506 28.738 0.002 0.000 0.898 117 Q HN 0.355 nan 8.270 nan 0.000 0.426 118 R N 0.615 121.117 120.500 0.003 0.000 2.081 118 R HA -0.018 4.323 4.340 0.001 0.000 0.235 118 R C 2.438 178.740 176.300 0.003 0.000 1.131 118 R CA 0.790 56.891 56.100 0.003 0.000 0.960 118 R CB -0.942 29.359 30.300 0.002 0.000 0.856 118 R HN 0.303 nan 8.270 nan 0.000 0.436 119 L N 0.535 121.760 121.223 0.003 0.000 2.093 119 L HA -0.131 4.210 4.340 0.001 0.000 0.208 119 L C 1.931 178.804 176.870 0.004 0.000 1.085 119 L CA 1.249 56.092 54.840 0.004 0.000 0.755 119 L CB -0.494 41.567 42.059 0.005 0.000 0.904 119 L HN 0.315 nan 8.230 nan 0.000 0.435 120 N N -0.333 118.369 118.700 0.004 0.000 2.188 120 N HA -0.223 4.518 4.740 0.001 0.000 0.184 120 N C 1.772 177.284 175.510 0.003 0.000 1.018 120 N CA 0.797 53.849 53.050 0.004 0.000 0.858 120 N CB 0.070 38.559 38.487 0.003 0.000 0.989 120 N HN 0.225 nan 8.380 nan 0.000 0.426 121 E N 1.689 121.891 120.200 0.003 0.000 2.106 121 E HA -0.066 4.285 4.350 0.001 0.000 0.192 121 E C 1.742 178.344 176.600 0.004 0.000 0.984 121 E CA 0.906 57.309 56.400 0.003 0.000 0.806 121 E CB -0.183 29.519 29.700 0.003 0.000 0.750 121 E HN 0.328 nan 8.360 nan 0.000 0.458 122 I N 0.851 121.423 120.570 0.005 0.000 2.226 122 I HA -0.251 3.919 4.170 0.001 0.000 0.245 122 I C 1.494 177.614 176.117 0.006 0.000 1.100 122 I CA 1.458 62.761 61.300 0.006 0.000 1.374 122 I CB -0.286 37.718 38.000 0.006 0.000 1.057 122 I HN 0.115 nan 8.210 nan 0.000 0.413 123 D N 0.180 120.584 120.400 0.006 0.000 2.219 123 D HA -0.146 4.494 4.640 0.001 0.000 0.205 123 D C 2.189 178.492 176.300 0.005 0.000 0.970 123 D CA 0.802 54.806 54.000 0.006 0.000 0.851 123 D CB -0.206 40.598 40.800 0.006 0.000 0.943 123 D HN 0.249 nan 8.370 nan 0.000 0.488 124 R N 0.563 121.066 120.500 0.004 0.000 2.062 124 R HA -0.054 4.287 4.340 0.001 0.000 0.229 124 R C 2.086 178.388 176.300 0.004 0.000 1.128 124 R CA 0.675 56.776 56.100 0.002 0.000 0.960 124 R CB -0.192 30.109 30.300 0.001 0.000 0.855 124 R HN -0.023 nan 8.270 nan 0.000 0.432 125 V N 0.490 120.407 119.914 0.006 0.000 2.332 125 V HA -0.260 3.860 4.120 0.001 0.000 0.248 125 V C 2.401 178.501 176.094 0.010 0.000 1.055 125 V CA 2.177 64.482 62.300 0.008 0.000 1.038 125 V CB -0.501 31.327 31.823 0.008 0.000 0.651 125 V HN 0.445 nan 8.190 nan 0.000 0.450 126 S N 0.218 115.923 115.700 0.009 0.000 2.368 126 S HA -0.124 4.347 4.470 0.001 0.000 0.225 126 S C 2.006 176.612 174.600 0.010 0.000 1.030 126 S CA 1.801 60.008 58.200 0.011 0.000 0.999 126 S CB -0.497 62.709 63.200 0.010 0.000 0.844 126 S HN 0.644 nan 8.310 nan 0.000 0.459 127 G N -0.120 108.683 108.800 0.006 0.000 2.430 127 G HA2 -0.030 3.931 3.960 0.001 0.000 0.216 127 G HA3 -0.030 3.931 3.960 0.001 0.000 0.216 127 G C 1.455 176.356 174.900 0.002 0.000 1.146 127 G CA 0.375 45.477 45.100 0.002 0.000 0.793 127 G HN 0.614 nan 8.290 nan 0.000 0.537 128 Q N -0.150 119.652 119.800 0.004 0.000 2.373 128 Q HA 0.061 4.402 4.340 0.001 0.000 0.210 128 Q C 0.428 176.434 176.000 0.011 0.000 0.913 128 Q CA 0.100 55.906 55.803 0.004 0.000 0.911 128 Q CB 0.228 28.966 28.738 0.001 0.000 1.040 128 Q HN 0.216 nan 8.270 nan 0.000 0.521 129 T N 3.394 117.958 114.554 0.017 0.000 2.831 129 T HA 0.066 4.416 4.350 0.001 0.000 0.291 129 T C -0.055 174.670 174.700 0.041 0.000 0.981 129 T CA 0.313 62.430 62.100 0.029 0.000 1.174 129 T CB 0.187 69.072 68.868 0.029 0.000 0.929 129 T HN 0.207 nan 8.240 nan 0.000 0.532 130 Q N 1.992 121.825 119.800 0.054 0.000 2.501 130 Q HA 0.748 5.089 4.340 0.001 0.000 0.288 130 Q C -1.665 174.415 176.000 0.134 0.000 1.051 130 Q CA -1.121 54.725 55.803 0.072 0.000 0.788 130 Q CB 1.298 30.051 28.738 0.026 0.000 1.469 130 Q HN 0.526 nan 8.270 nan 0.000 0.416 131 F N 2.164 122.106 119.950 -0.014 0.000 2.671 131 F HA 0.480 5.008 4.527 0.001 0.000 0.332 131 F C -0.262 175.527 175.800 -0.019 0.000 1.189 131 F CA -0.505 57.484 58.000 -0.019 0.000 0.988 131 F CB 1.379 40.365 39.000 -0.024 0.000 1.258 131 F HN 0.808 nan 8.300 nan 0.000 0.471 132 N N 4.122 122.452 118.700 -0.616 0.000 2.725 132 N HA -0.189 4.552 4.740 0.001 0.000 0.249 132 N C 0.875 176.283 175.510 -0.169 0.000 1.103 132 N CA 1.951 54.733 53.050 -0.447 0.000 0.707 132 N CB -1.079 37.078 38.487 -0.551 0.000 1.043 132 N HN 1.638 nan 8.380 nan 0.000 0.553 133 G N -2.956 105.780 108.800 -0.106 0.000 2.241 133 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 133 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 133 G C 0.055 174.957 174.900 0.003 0.000 0.998 133 G CA 0.150 45.224 45.100 -0.042 0.000 0.621 133 G HN 0.900 nan 8.290 nan 0.000 0.519 134 V N 2.858 122.796 119.914 0.039 0.000 2.450 134 V HA 0.259 4.380 4.120 0.001 0.000 0.281 134 V C 0.577 176.713 176.094 0.069 0.000 1.019 134 V CA -0.090 62.253 62.300 0.071 0.000 1.062 134 V CB 1.159 33.056 31.823 0.124 0.000 0.979 134 V HN 0.226 nan 8.190 nan 0.000 0.477 135 K N 5.074 125.501 120.400 0.044 0.000 2.111 135 K HA 0.095 4.416 4.320 0.001 0.000 0.249 135 K C 1.290 177.914 176.600 0.040 0.000 1.157 135 K CA -0.068 56.241 56.287 0.036 0.000 1.048 135 K CB 0.534 33.047 32.500 0.021 0.000 1.498 135 K HN 0.722 nan 8.250 nan 0.000 0.344 136 V N -0.353 119.592 119.914 0.052 0.000 2.636 136 V HA -0.211 3.910 4.120 0.001 0.000 0.258 136 V C 1.161 177.272 176.094 0.029 0.000 1.092 136 V CA 1.584 63.910 62.300 0.043 0.000 1.110 136 V CB -0.666 31.185 31.823 0.045 0.000 0.685 136 V HN 0.532 nan 8.190 nan 0.000 0.481 137 L N -0.746 120.492 121.223 0.025 0.000 3.135 137 L HA 0.565 4.906 4.340 0.001 0.000 0.279 137 L C 2.180 179.060 176.870 0.017 0.000 1.200 137 L CA 0.557 55.409 54.840 0.019 0.000 1.016 137 L CB 0.188 42.257 42.059 0.017 0.000 1.391 137 L HN 0.212 nan 8.230 nan 0.000 0.588 138 A N 0.099 122.929 122.820 0.018 0.000 2.132 138 A HA 0.127 4.448 4.320 0.001 0.000 0.213 138 A C 0.658 178.251 177.584 0.015 0.000 1.154 138 A CA 0.582 52.628 52.037 0.015 0.000 0.753 138 A CB 0.033 19.041 19.000 0.012 0.000 0.826 138 A HN 0.489 nan 8.150 nan 0.000 0.469 139 Q N -1.302 118.509 119.800 0.018 0.000 2.472 139 Q HA 0.449 4.790 4.340 0.001 0.000 0.281 139 Q C -2.158 173.853 176.000 0.018 0.000 0.997 139 Q CA -0.979 54.835 55.803 0.018 0.000 0.828 139 Q CB 0.519 29.268 28.738 0.017 0.000 1.443 139 Q HN -0.033 nan 8.270 nan 0.000 0.390 140 D N 1.962 122.373 120.400 0.017 0.000 2.358 140 D HA 0.370 5.011 4.640 0.001 0.000 0.258 140 D C -0.944 175.367 176.300 0.018 0.000 1.223 140 D CA 0.853 54.863 54.000 0.017 0.000 0.886 140 D CB 0.484 41.293 40.800 0.015 0.000 1.120 140 D HN 0.566 nan 8.370 nan 0.000 0.482 141 N N 0.555 119.267 118.700 0.020 0.000 2.555 141 N HA 0.207 4.948 4.740 0.001 0.000 0.265 141 N C -1.796 173.729 175.510 0.024 0.000 1.135 141 N CA -0.581 52.482 53.050 0.022 0.000 0.925 141 N CB 1.313 39.814 38.487 0.024 0.000 1.662 141 N HN -0.038 nan 8.380 nan 0.000 0.489 142 T N 2.898 117.466 114.554 0.024 0.000 2.743 142 T HA 0.431 4.782 4.350 0.001 0.000 0.292 142 T C -0.503 174.218 174.700 0.034 0.000 0.972 142 T CA -0.262 61.853 62.100 0.026 0.000 0.967 142 T CB 0.304 69.184 68.868 0.020 0.000 0.926 142 T HN 0.327 nan 8.240 nan 0.000 0.459 143 L N 4.709 125.959 121.223 0.045 0.000 2.264 143 L HA 0.378 4.719 4.340 0.001 0.000 0.289 143 L C 0.925 177.837 176.870 0.071 0.000 1.044 143 L CA -0.184 54.690 54.840 0.056 0.000 0.807 143 L CB 1.073 43.169 42.059 0.062 0.000 1.192 143 L HN 0.733 nan 8.230 nan 0.000 0.425 144 T N 2.948 117.539 114.554 0.063 0.000 2.744 144 T HA 0.621 4.971 4.350 0.001 0.000 0.291 144 T C -0.181 174.573 174.700 0.090 0.000 0.957 144 T CA -0.657 61.483 62.100 0.067 0.000 1.002 144 T CB 0.496 69.390 68.868 0.043 0.000 0.919 144 T HN 0.226 nan 8.240 nan 0.000 0.468 145 I N 3.127 123.780 120.570 0.138 0.000 2.355 145 I HA 0.278 4.449 4.170 0.001 0.000 0.288 145 I C 0.280 176.486 176.117 0.148 0.000 0.999 145 I CA -0.833 60.564 61.300 0.161 0.000 1.163 145 I CB 1.313 39.472 38.000 0.264 0.000 1.316 145 I HN 0.764 nan 8.210 nan 0.000 0.454 146 Q N 5.375 125.233 119.800 0.097 0.000 2.257 146 Q HA 0.126 4.467 4.340 0.001 0.000 0.273 146 Q C 0.456 176.511 176.000 0.092 0.000 1.153 146 Q CA 0.137 55.985 55.803 0.075 0.000 0.922 146 Q CB 0.680 29.449 28.738 0.052 0.000 1.242 146 Q HN 0.633 nan 8.270 nan 0.000 0.409 147 V N 1.280 121.250 119.914 0.093 0.000 3.477 147 V HA 0.592 4.713 4.120 0.001 0.000 0.297 147 V C 0.595 176.724 176.094 0.059 0.000 1.433 147 V CA 0.382 62.743 62.300 0.101 0.000 1.052 147 V CB 0.219 32.132 31.823 0.150 0.000 0.895 147 V HN 0.541 nan 8.190 nan 0.000 0.438 148 G N -0.962 107.863 108.800 0.041 0.000 2.644 148 G HA2 0.614 4.575 3.960 0.001 0.000 0.307 148 G HA3 0.614 4.575 3.960 0.001 0.000 0.307 148 G C 0.739 175.653 174.900 0.024 0.000 1.250 148 G CA -0.129 44.987 45.100 0.027 0.000 0.996 148 G HN 0.370 nan 8.290 nan 0.000 0.489 149 A N -0.383 122.447 122.820 0.018 0.000 2.014 149 A HA 0.130 4.451 4.320 0.001 0.000 0.218 149 A C 1.183 178.775 177.584 0.014 0.000 1.163 149 A CA 0.761 52.808 52.037 0.016 0.000 0.652 149 A CB -0.337 18.671 19.000 0.012 0.000 0.808 149 A HN 0.557 nan 8.150 nan 0.000 0.449 150 N N 0.239 118.947 118.700 0.013 0.000 2.525 150 N HA 0.208 4.949 4.740 0.001 0.000 0.288 150 N C -1.319 174.198 175.510 0.012 0.000 1.242 150 N CA -0.712 52.344 53.050 0.011 0.000 0.905 150 N CB 0.328 38.820 38.487 0.008 0.000 1.258 150 N HN 0.108 nan 8.380 nan 0.000 0.551 151 D N 0.032 120.438 120.400 0.010 0.000 2.488 151 D HA 0.121 4.761 4.640 0.001 0.000 0.238 151 D C 1.291 177.596 176.300 0.009 0.000 1.138 151 D CA 1.183 55.189 54.000 0.011 0.000 0.873 151 D CB 0.395 41.200 40.800 0.009 0.000 1.183 151 D HN 0.779 nan 8.370 nan 0.000 0.458 152 G N 2.596 111.402 108.800 0.011 0.000 2.189 152 G HA2 -0.341 3.620 3.960 0.001 0.000 0.267 152 G HA3 -0.341 3.620 3.960 0.001 0.000 0.267 152 G C 0.200 175.103 174.900 0.006 0.000 0.975 152 G CA 0.195 45.300 45.100 0.008 0.000 0.644 152 G HN 0.621 nan 8.290 nan 0.000 0.537 153 E N 1.823 122.029 120.200 0.009 0.000 1.861 153 E HA 0.414 4.764 4.350 0.001 0.000 0.263 153 E C 0.651 177.259 176.600 0.013 0.000 1.137 153 E CA 0.543 56.946 56.400 0.006 0.000 0.944 153 E CB 0.182 29.887 29.700 0.008 0.000 1.092 153 E HN 0.554 nan 8.360 nan 0.000 0.420 154 T N -0.873 113.683 114.554 0.004 0.000 2.865 154 T HA 0.642 4.992 4.350 0.001 0.000 0.294 154 T C -0.260 174.419 174.700 -0.035 0.000 1.119 154 T CA -0.814 61.294 62.100 0.013 0.000 1.007 154 T CB 1.289 70.174 68.868 0.029 0.000 1.225 154 T HN 0.145 nan 8.240 nan 0.000 0.515 155 I N 1.371 121.910 120.570 -0.052 0.000 2.465 155 I HA 0.422 4.593 4.170 0.001 0.000 0.291 155 I C -1.088 174.981 176.117 -0.080 0.000 1.014 155 I CA -0.896 60.275 61.300 -0.217 0.000 1.093 155 I CB 1.942 39.526 38.000 -0.694 0.000 1.267 155 I HN 0.639 nan 8.210 nan 0.000 0.431 156 D N 6.882 127.234 120.400 -0.080 0.000 2.193 156 D HA 0.517 5.157 4.640 0.001 0.000 0.244 156 D C -0.370 175.941 176.300 0.018 0.000 1.064 156 D CA -0.037 53.963 54.000 0.000 0.000 0.845 156 D CB 2.062 42.857 40.800 -0.008 0.000 1.148 156 D HN 0.247 nan 8.370 nan 0.000 0.464 157 I N 1.931 122.546 120.570 0.074 0.000 2.354 157 I HA 0.154 4.325 4.170 0.001 0.000 0.286 157 I C -0.294 175.849 176.117 0.043 0.000 1.007 157 I CA -0.726 60.620 61.300 0.075 0.000 1.167 157 I CB 1.169 39.238 38.000 0.115 0.000 1.320 157 I HN 0.025 nan 8.210 nan 0.000 0.458 158 D N 8.500 128.916 120.400 0.026 0.000 2.393 158 D HA 0.300 4.941 4.640 0.001 0.000 0.232 158 D C -0.099 176.212 176.300 0.019 0.000 1.192 158 D CA 0.003 54.014 54.000 0.019 0.000 0.882 158 D CB 1.278 42.084 40.800 0.010 0.000 1.038 158 D HN 0.323 nan 8.370 nan 0.000 0.499 159 L N 2.735 123.971 121.223 0.022 0.000 2.350 159 L HA 0.323 4.663 4.340 0.001 0.000 0.275 159 L C 0.734 177.615 176.870 0.017 0.000 1.099 159 L CA -0.506 54.346 54.840 0.020 0.000 0.808 159 L CB 0.839 42.912 42.059 0.024 0.000 1.149 159 L HN -0.046 nan 8.230 nan 0.000 0.442 160 K N 2.371 122.780 120.400 0.015 0.000 2.318 160 K HA 0.300 4.620 4.320 0.001 0.000 0.249 160 K C -0.901 175.708 176.600 0.015 0.000 0.942 160 K CA -0.746 55.549 56.287 0.014 0.000 0.808 160 K CB 2.136 34.643 32.500 0.012 0.000 1.189 160 K HN 0.487 nan 8.250 nan 0.000 0.428 161 Q N 2.909 122.717 119.800 0.015 0.000 2.307 161 Q HA 0.179 4.520 4.340 0.001 0.000 0.261 161 Q C -0.771 175.237 176.000 0.013 0.000 1.051 161 Q CA -0.053 55.759 55.803 0.015 0.000 0.911 161 Q CB 0.366 29.113 28.738 0.015 0.000 1.227 161 Q HN 0.357 nan 8.270 nan 0.000 0.418 162 I N 5.357 125.935 120.570 0.013 0.000 2.390 162 I HA 0.319 4.489 4.170 0.001 0.000 0.283 162 I C -0.649 175.475 176.117 0.011 0.000 1.016 162 I CA -0.588 60.719 61.300 0.011 0.000 1.151 162 I CB 0.434 38.440 38.000 0.010 0.000 1.293 162 I HN 0.716 nan 8.210 nan 0.000 0.458 163 N N 2.482 121.188 118.700 0.011 0.000 3.243 163 N HA 0.285 5.026 4.740 0.001 0.000 0.280 163 N C 0.261 175.777 175.510 0.010 0.000 1.545 163 N CA -0.745 52.311 53.050 0.011 0.000 0.854 163 N CB 0.477 38.971 38.487 0.012 0.000 1.612 163 N HN 0.059 nan 8.380 nan 0.000 0.577 164 S N -0.854 114.851 115.700 0.010 0.000 2.387 164 S HA -0.200 4.271 4.470 0.001 0.000 0.230 164 S C 1.311 175.918 174.600 0.011 0.000 1.035 164 S CA 1.349 59.555 58.200 0.009 0.000 1.014 164 S CB -0.357 62.849 63.200 0.009 0.000 0.836 164 S HN 0.610 nan 8.310 nan 0.000 0.466 165 Q N 0.913 120.721 119.800 0.014 0.000 2.049 165 Q HA -0.103 4.238 4.340 0.001 0.000 0.198 165 Q C 2.392 178.401 176.000 0.014 0.000 0.971 165 Q CA 2.030 57.842 55.803 0.016 0.000 0.833 165 Q CB -0.758 27.992 28.738 0.021 0.000 0.896 165 Q HN 0.714 nan 8.270 nan 0.000 0.434 166 T N -1.453 113.109 114.554 0.014 0.000 2.962 166 T HA -0.026 4.325 4.350 0.001 0.000 0.270 166 T C 1.894 176.600 174.700 0.010 0.000 1.088 166 T CA 0.746 62.853 62.100 0.012 0.000 1.127 166 T CB -0.233 68.642 68.868 0.013 0.000 0.883 166 T HN 0.244 nan 8.240 nan 0.000 0.493 167 L N 0.579 121.808 121.223 0.009 0.000 2.558 167 L HA 0.329 4.670 4.340 0.001 0.000 0.225 167 L C 1.886 178.760 176.870 0.006 0.000 1.128 167 L CA 0.402 55.246 54.840 0.007 0.000 0.868 167 L CB -0.574 41.489 42.059 0.007 0.000 1.006 167 L HN 0.596 nan 8.230 nan 0.000 0.454 168 G N 0.766 109.571 108.800 0.007 0.000 2.225 168 G HA2 -0.274 3.687 3.960 0.001 0.000 0.264 168 G HA3 -0.274 3.687 3.960 0.001 0.000 0.264 168 G C 0.376 175.279 174.900 0.005 0.000 1.060 168 G CA 0.210 45.313 45.100 0.006 0.000 0.833 168 G HN 0.369 nan 8.290 nan 0.000 0.498 169 L N 0.105 121.331 121.223 0.006 0.000 3.184 169 L HA 0.202 4.542 4.340 0.001 0.000 0.283 169 L C 1.899 178.772 176.870 0.006 0.000 1.218 169 L CA 0.348 55.191 54.840 0.005 0.000 1.028 169 L CB 0.239 42.300 42.059 0.004 0.000 1.400 169 L HN 0.310 nan 8.230 nan 0.000 0.591 170 D N -0.175 120.230 120.400 0.008 0.000 2.265 170 D HA -0.183 4.458 4.640 0.001 0.000 0.208 170 D C 1.273 177.579 176.300 0.010 0.000 0.977 170 D CA 1.761 55.768 54.000 0.011 0.000 0.871 170 D CB -0.182 40.628 40.800 0.016 0.000 0.925 170 D HN 0.363 nan 8.370 nan 0.000 0.485 171 T N -2.118 112.440 114.554 0.006 0.000 3.339 171 T HA 0.282 4.633 4.350 0.001 0.000 0.292 171 T C 0.353 175.053 174.700 0.000 0.000 1.012 171 T CA -0.839 61.263 62.100 0.003 0.000 0.937 171 T CB -0.506 68.361 68.868 -0.002 0.000 1.164 171 T HN 0.032 nan 8.240 nan 0.000 0.509 172 L N 2.947 124.170 121.223 0.001 0.000 2.562 172 L HA 0.423 4.764 4.340 0.001 0.000 0.271 172 L C -0.256 176.614 176.870 -0.001 0.000 1.167 172 L CA 0.447 55.287 54.840 -0.000 0.000 0.917 172 L CB -0.158 41.901 42.059 0.000 0.000 1.187 172 L HN 0.414 nan 8.230 nan 0.000 0.482 173 N N 3.610 122.308 118.700 -0.003 0.000 2.287 173 N HA 0.300 5.041 4.740 0.001 0.000 0.289 173 N C -0.060 175.446 175.510 -0.007 0.000 1.066 173 N CA -0.133 52.914 53.050 -0.004 0.000 0.841 173 N CB 2.176 40.660 38.487 -0.004 0.000 1.599 173 N HN 0.457 nan 8.380 nan 0.000 0.476 174 V N -0.086 119.823 119.914 -0.007 0.000 3.477 174 V HA 0.348 4.469 4.120 0.001 0.000 0.297 174 V C 0.644 176.727 176.094 -0.017 0.000 1.433 174 V CA -0.091 62.202 62.300 -0.012 0.000 1.052 174 V CB -0.157 31.660 31.823 -0.010 0.000 0.895 174 V HN 0.511 nan 8.190 nan 0.000 0.438 175 Q N 1.255 121.047 119.800 -0.013 0.000 2.368 175 Q HA 0.501 4.842 4.340 0.001 0.000 0.237 175 Q C -0.598 175.381 176.000 -0.035 0.000 0.987 175 Q CA 0.128 55.920 55.803 -0.017 0.000 0.896 175 Q CB 0.967 29.709 28.738 0.006 0.000 1.241 175 Q HN 0.614 nan 8.270 nan 0.000 0.485 176 Q N 0.556 120.313 119.800 -0.071 0.000 2.387 176 Q HA 0.342 4.682 4.340 0.001 0.000 0.273 176 Q C -1.065 174.870 176.000 -0.107 0.000 1.089 176 Q CA -0.897 54.849 55.803 -0.094 0.000 0.824 176 Q CB 1.931 30.590 28.738 -0.131 0.000 1.367 176 Q HN 0.260 nan 8.270 nan 0.000 0.443 177 K N 1.523 121.888 120.400 -0.058 0.000 2.350 177 K HA 0.143 4.464 4.320 0.001 0.000 0.279 177 K C -0.851 175.733 176.600 -0.026 0.000 1.027 177 K CA 0.201 56.493 56.287 0.008 0.000 0.969 177 K CB 0.370 32.888 32.500 0.029 0.000 0.954 177 K HN 0.458 nan 8.250 nan 0.000 0.474 178 Y N 1.192 121.502 120.300 0.018 0.000 2.335 178 Y HA 0.112 4.662 4.550 0.000 0.000 0.323 178 Y C 0.850 176.798 175.900 0.080 0.000 1.224 178 Y CA -0.262 57.871 58.100 0.055 0.000 1.241 178 Y CB 0.979 39.494 38.460 0.091 0.000 1.235 178 Y HN 0.400 nan 8.280 nan 0.000 0.492 179 K N 2.323 122.858 120.400 0.226 0.000 2.349 179 K HA 0.330 4.650 4.320 0.001 0.000 0.289 179 K C -1.300 175.392 176.600 0.154 0.000 1.064 179 K CA -0.188 56.184 56.287 0.143 0.000 0.947 179 K CB 0.144 32.697 32.500 0.087 0.000 1.007 179 K HN 0.472 nan 8.250 nan 0.000 0.478 180 V N 4.102 124.090 119.914 0.122 0.000 2.546 180 V HA 0.264 4.384 4.120 0.001 0.000 0.284 180 V C 0.063 176.117 176.094 -0.066 0.000 1.050 180 V CA -0.261 62.049 62.300 0.017 0.000 0.981 180 V CB 1.072 32.925 31.823 0.049 0.000 0.990 180 V HN 1.001 nan 8.190 nan 0.000 0.474 181 S N 2.735 118.304 115.700 -0.219 0.000 2.638 181 S HA 0.874 5.345 4.470 0.001 0.000 0.274 181 S C -1.381 173.086 174.600 -0.222 0.000 1.157 181 S CA -0.790 57.330 58.200 -0.133 0.000 0.826 181 S CB 2.588 65.740 63.200 -0.080 0.000 1.139 181 S HN 0.918 nan 8.310 nan 0.000 0.474 182 D N -1.285 119.068 120.400 -0.078 0.000 2.615 182 D HA 0.709 5.350 4.640 0.001 0.000 0.267 182 D C -1.245 175.045 176.300 -0.017 0.000 1.236 182 D CA -0.492 53.471 54.000 -0.063 0.000 0.839 182 D CB 1.505 42.347 40.800 0.070 0.000 1.380 182 D HN 0.846 nan 8.370 nan 0.000 0.433 183 T N -2.303 112.240 114.554 -0.018 0.000 2.933 183 T HA 0.735 5.086 4.350 0.001 0.000 0.305 183 T C -0.125 174.578 174.700 0.005 0.000 1.092 183 T CA -0.868 61.228 62.100 -0.006 0.000 1.008 183 T CB 1.341 70.197 68.868 -0.020 0.000 1.102 183 T HN 0.847 nan 8.240 nan 0.000 0.469 184 A N 1.752 124.578 122.820 0.011 0.000 2.540 184 A HA 0.587 4.908 4.320 0.001 0.000 0.239 184 A C 0.743 178.331 177.584 0.006 0.000 1.061 184 A CA -0.127 51.918 52.037 0.013 0.000 0.758 184 A CB -0.565 18.441 19.000 0.011 0.000 0.991 184 A HN 1.700 nan 8.150 nan 0.000 0.502 185 A N 3.320 126.145 122.820 0.008 0.000 2.431 185 A HA 0.565 4.886 4.320 0.001 0.000 0.318 185 A C 0.302 177.887 177.584 0.001 0.000 1.330 185 A CA -0.399 51.641 52.037 0.003 0.000 0.804 185 A CB -0.090 18.913 19.000 0.005 0.000 1.135 185 A HN 0.822 nan 8.150 nan 0.000 0.483 186 T N 2.104 116.657 114.554 -0.003 0.000 2.765 186 T HA 0.186 4.537 4.350 0.001 0.000 0.284 186 T C 0.535 175.227 174.700 -0.014 0.000 0.946 186 T CA 0.500 62.595 62.100 -0.008 0.000 1.185 186 T CB 0.239 69.101 68.868 -0.009 0.000 0.887 186 T HN 0.797 nan 8.240 nan 0.000 0.532 187 V N 5.622 125.524 119.914 -0.020 0.000 2.686 187 V HA 0.556 4.677 4.120 0.001 0.000 0.295 187 V C 0.488 176.553 176.094 -0.048 0.000 1.055 187 V CA 0.091 62.374 62.300 -0.028 0.000 1.050 187 V CB 0.885 32.691 31.823 -0.029 0.000 0.984 187 V HN 1.103 nan 8.190 nan 0.000 0.482 188 T N 2.948 117.474 114.554 -0.047 0.000 2.858 188 T HA 0.879 5.230 4.350 0.001 0.000 0.285 188 T C 0.357 175.012 174.700 -0.075 0.000 1.052 188 T CA -0.068 61.994 62.100 -0.063 0.000 1.009 188 T CB 1.095 69.948 68.868 -0.025 0.000 1.241 188 T HN 2.339 nan 8.240 nan 0.000 0.542 189 G N -0.139 108.618 108.800 -0.071 0.000 2.855 189 G HA2 0.026 3.987 3.960 0.001 0.000 0.352 189 G HA3 0.026 3.987 3.960 0.001 0.000 0.352 189 G C -1.357 173.459 174.900 -0.139 0.000 1.415 189 G CA -0.333 44.771 45.100 0.008 0.000 0.871 189 G HN 0.954 nan 8.290 nan 0.000 0.543 190 Y N -0.682 119.650 120.300 0.054 0.000 2.633 190 Y HA 0.784 5.335 4.550 0.001 0.000 0.339 190 Y C 0.804 176.686 175.900 -0.031 0.000 1.045 190 Y CA -0.058 58.047 58.100 0.008 0.000 1.098 190 Y CB 2.098 40.538 38.460 -0.033 0.000 1.296 190 Y HN 1.325 nan 8.280 nan 0.000 0.494 191 A N 0.605 123.495 122.820 0.117 0.000 2.515 191 A HA 0.610 4.930 4.320 0.001 0.000 0.296 191 A C -1.535 176.054 177.584 0.007 0.000 1.094 191 A CA -0.835 51.227 52.037 0.041 0.000 0.718 191 A CB 1.076 20.091 19.000 0.025 0.000 1.307 191 A HN 0.694 nan 8.150 nan 0.000 0.408 192 D N 0.711 121.103 120.400 -0.014 0.000 2.229 192 D HA 0.517 5.158 4.640 0.001 0.000 0.249 192 D C 0.449 176.743 176.300 -0.009 0.000 1.027 192 D CA 0.222 54.205 54.000 -0.028 0.000 0.923 192 D CB 1.293 42.071 40.800 -0.036 0.000 1.174 192 D HN 0.582 nan 8.370 nan 0.000 0.443 193 T N -2.177 112.373 114.554 -0.008 0.000 2.898 193 T HA 0.301 4.652 4.350 0.001 0.000 0.283 193 T C 1.092 175.790 174.700 -0.004 0.000 1.059 193 T CA -0.443 61.656 62.100 -0.002 0.000 0.958 193 T CB 0.284 69.154 68.868 0.003 0.000 1.594 193 T HN 0.339 nan 8.240 nan 0.000 0.598 194 T N 0.371 114.923 114.554 -0.003 0.000 3.065 194 T HA 0.310 4.660 4.350 0.001 0.000 0.252 194 T C 0.706 175.403 174.700 -0.005 0.000 1.099 194 T CA -0.034 62.064 62.100 -0.004 0.000 1.063 194 T CB -0.470 68.396 68.868 -0.003 0.000 0.948 194 T HN 0.444 nan 8.240 nan 0.000 0.506 195 I N 2.814 123.380 120.570 -0.006 0.000 2.483 195 I HA 0.243 4.414 4.170 0.001 0.000 0.291 195 I C 0.606 176.715 176.117 -0.012 0.000 1.112 195 I CA -0.636 60.658 61.300 -0.010 0.000 1.350 195 I CB 0.116 38.109 38.000 -0.011 0.000 1.419 195 I HN 0.075 nan 8.210 nan 0.000 0.523 196 A N 7.928 130.741 122.820 -0.012 0.000 2.362 196 A HA 0.435 4.756 4.320 0.001 0.000 0.276 196 A C 0.202 177.776 177.584 -0.017 0.000 1.153 196 A CA -0.568 51.462 52.037 -0.011 0.000 0.813 196 A CB 0.186 19.181 19.000 -0.007 0.000 1.081 196 A HN 0.740 nan 8.150 nan 0.000 0.507 197 L N 2.768 123.980 121.223 -0.018 0.000 2.742 197 L HA -0.034 4.307 4.340 0.001 0.000 0.275 197 L C 0.071 176.928 176.870 -0.022 0.000 1.141 197 L CA 0.017 54.840 54.840 -0.029 0.000 0.987 197 L CB -0.294 41.754 42.059 -0.018 0.000 1.319 197 L HN 0.669 nan 8.230 nan 0.000 0.478 198 D N 3.455 123.840 120.400 -0.025 0.000 2.393 198 D HA 0.050 4.691 4.640 0.001 0.000 0.232 198 D C 0.914 177.213 176.300 -0.001 0.000 1.192 198 D CA 0.098 54.091 54.000 -0.011 0.000 0.882 198 D CB 0.483 41.277 40.800 -0.011 0.000 1.038 198 D HN 0.382 nan 8.370 nan 0.000 0.499 199 N N 1.390 120.092 118.700 0.004 0.000 2.424 199 N HA -0.110 4.631 4.740 0.001 0.000 0.178 199 N C 1.567 177.116 175.510 0.064 0.000 1.060 199 N CA 0.270 53.332 53.050 0.020 0.000 0.901 199 N CB 0.308 38.782 38.487 -0.021 0.000 0.979 199 N HN 0.399 nan 8.380 nan 0.000 0.451 200 S N 0.894 116.620 115.700 0.043 0.000 2.402 200 S HA -0.171 4.299 4.470 0.001 0.000 0.233 200 S C 2.060 176.696 174.600 0.061 0.000 1.030 200 S CA 1.774 60.003 58.200 0.048 0.000 1.003 200 S CB -0.985 62.229 63.200 0.024 0.000 0.813 200 S HN 0.396 nan 8.310 nan 0.000 0.477 201 T N -1.869 112.720 114.554 0.058 0.000 3.118 201 T HA 0.138 4.489 4.350 0.001 0.000 0.260 201 T C 1.168 175.904 174.700 0.060 0.000 1.139 201 T CA 0.312 62.436 62.100 0.040 0.000 1.085 201 T CB -0.691 68.189 68.868 0.020 0.000 0.934 201 T HN 0.390 nan 8.240 nan 0.000 0.518 202 F N 3.553 123.480 119.950 -0.040 0.000 2.084 202 F HA 0.007 4.535 4.527 0.001 0.000 0.296 202 F C 2.315 178.080 175.800 -0.058 0.000 1.111 202 F CA 1.600 59.571 58.000 -0.049 0.000 1.224 202 F CB -0.255 38.718 39.000 -0.045 0.000 0.991 202 F HN 0.174 nan 8.300 nan 0.000 0.471 203 K N 0.563 120.950 120.400 -0.021 0.000 2.281 203 K HA -0.082 4.239 4.320 0.001 0.000 0.203 203 K C 1.629 178.108 176.600 -0.201 0.000 1.046 203 K CA 1.455 57.657 56.287 -0.143 0.000 0.938 203 K CB -0.541 31.975 32.500 0.027 0.000 0.737 203 K HN 0.280 nan 8.250 nan 0.000 0.458 204 A N 0.983 123.706 122.820 -0.161 0.000 2.238 204 A HA 0.061 4.382 4.320 0.001 0.000 0.210 204 A C 1.838 179.321 177.584 -0.169 0.000 1.179 204 A CA 0.485 52.442 52.037 -0.132 0.000 0.827 204 A CB -0.054 18.900 19.000 -0.077 0.000 0.856 204 A HN 0.495 nan 8.150 nan 0.000 0.488 205 S N -1.666 113.881 115.700 -0.256 0.000 2.524 205 S HA 0.474 4.945 4.470 0.001 0.000 0.215 205 S C 1.063 175.454 174.600 -0.349 0.000 0.986 205 S CA 0.570 58.619 58.200 -0.252 0.000 0.911 205 S CB 0.250 63.316 63.200 -0.224 0.000 0.805 205 S HN 0.787 nan 8.310 nan 0.000 0.501 206 A N 1.638 124.164 122.820 -0.490 0.000 2.637 206 A HA 0.430 4.751 4.320 0.001 0.000 0.293 206 A C 1.543 178.944 177.584 -0.304 0.000 1.216 206 A CA 0.229 51.962 52.037 -0.507 0.000 0.956 206 A CB -0.680 17.767 19.000 -0.923 0.000 1.174 206 A HN 0.512 nan 8.150 nan 0.000 0.525 207 T N -3.402 111.024 114.554 -0.213 0.000 2.995 207 T HA -0.005 4.346 4.350 0.001 0.000 0.269 207 T C 1.665 176.303 174.700 -0.103 0.000 1.091 207 T CA 1.257 63.277 62.100 -0.135 0.000 1.128 207 T CB -0.220 68.587 68.868 -0.102 0.000 0.891 207 T HN 0.415 nan 8.240 nan 0.000 0.492 208 G N 0.697 109.432 108.800 -0.108 0.000 2.848 208 G HA2 0.201 4.162 3.960 0.001 0.000 0.208 208 G HA3 0.201 4.162 3.960 0.001 0.000 0.208 208 G C 1.225 176.091 174.900 -0.058 0.000 1.152 208 G CA -0.012 45.045 45.100 -0.071 0.000 0.789 208 G HN 0.506 nan 8.290 nan 0.000 0.531 209 L N -0.688 120.484 121.223 -0.084 0.000 2.408 209 L HA 0.311 4.652 4.340 0.001 0.000 0.215 209 L C 1.792 178.641 176.870 -0.035 0.000 1.081 209 L CA 0.502 55.309 54.840 -0.055 0.000 0.840 209 L CB -0.226 41.767 42.059 -0.110 0.000 1.002 209 L HN 0.383 nan 8.230 nan 0.000 0.468 210 G N -0.291 108.479 108.800 -0.050 0.000 2.593 210 G HA2 0.088 4.049 3.960 0.001 0.000 0.237 210 G HA3 0.088 4.049 3.960 0.001 0.000 0.237 210 G C 0.361 175.246 174.900 -0.024 0.000 1.312 210 G CA -0.380 44.700 45.100 -0.033 0.000 0.896 210 G HN 0.865 nan 8.290 nan 0.000 0.574 211 G N -3.400 105.392 108.800 -0.014 0.000 2.584 211 G HA2 0.179 4.140 3.960 0.001 0.000 0.229 211 G HA3 0.179 4.140 3.960 0.001 0.000 0.229 211 G C 0.921 175.814 174.900 -0.011 0.000 1.320 211 G CA 1.224 46.320 45.100 -0.007 0.000 0.891 211 G HN 2.070 nan 8.290 nan 0.000 0.573 212 T N -0.431 114.119 114.554 -0.006 0.000 3.021 212 T HA 0.371 4.721 4.350 0.001 0.000 0.245 212 T C 0.486 175.182 174.700 -0.007 0.000 1.028 212 T CA 1.785 63.881 62.100 -0.007 0.000 1.139 212 T CB 0.051 68.918 68.868 -0.002 0.000 0.884 212 T HN 0.708 nan 8.240 nan 0.000 0.457 213 D N 0.892 121.291 120.400 -0.001 0.000 2.947 213 D HA 0.283 4.924 4.640 0.001 0.000 0.224 213 D C -1.581 174.732 176.300 0.022 0.000 1.230 213 D CA -0.667 53.338 54.000 0.007 0.000 0.871 213 D CB 1.233 42.042 40.800 0.015 0.000 1.671 213 D HN -0.083 nan 8.370 nan 0.000 0.507 214 Q N 3.001 122.822 119.800 0.036 0.000 2.357 214 Q HA 0.378 4.719 4.340 0.001 0.000 0.266 214 Q C -0.877 175.277 176.000 0.257 0.000 1.021 214 Q CA -0.796 55.071 55.803 0.107 0.000 0.784 214 Q CB 1.825 30.563 28.738 0.000 0.000 1.243 214 Q HN 0.474 nan 8.270 nan 0.000 0.465 215 K N 2.213 122.729 120.400 0.193 0.000 2.422 215 K HA 0.535 4.856 4.320 0.001 0.000 0.251 215 K C -0.811 175.741 176.600 -0.080 0.000 0.933 215 K CA -0.848 55.501 56.287 0.104 0.000 0.798 215 K CB 1.695 34.223 32.500 0.048 0.000 1.238 215 K HN 0.516 nan 8.250 nan 0.000 0.428 216 I N 2.875 123.270 120.570 -0.292 0.000 2.452 216 I HA -0.008 4.163 4.170 0.001 0.000 0.287 216 I C -0.390 175.632 176.117 -0.157 0.000 1.079 216 I CA -0.269 60.814 61.300 -0.363 0.000 1.387 216 I CB 0.493 38.200 38.000 -0.489 0.000 1.404 216 I HN 0.456 nan 8.210 nan 0.000 0.522 217 D N 7.656 127.991 120.400 -0.107 0.000 2.402 217 D HA 0.382 5.023 4.640 0.001 0.000 0.235 217 D C 0.762 177.047 176.300 -0.025 0.000 1.226 217 D CA 0.509 54.477 54.000 -0.054 0.000 0.918 217 D CB 0.826 41.599 40.800 -0.045 0.000 1.043 217 D HN 0.877 nan 8.370 nan 0.000 0.506 218 G N 3.061 111.848 108.800 -0.022 0.000 2.508 218 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 218 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 218 G C -0.684 174.218 174.900 0.004 0.000 1.287 218 G CA -0.782 44.319 45.100 0.001 0.000 0.916 218 G HN 0.412 nan 8.290 nan 0.000 0.574 219 D N 0.104 120.522 120.400 0.029 0.000 2.264 219 D HA 0.585 5.225 4.640 0.001 0.000 0.249 219 D C 0.604 176.948 176.300 0.073 0.000 1.070 219 D CA -0.364 53.661 54.000 0.042 0.000 0.912 219 D CB 1.211 42.040 40.800 0.047 0.000 1.193 219 D HN 0.366 nan 8.370 nan 0.000 0.427 220 L N 2.040 123.317 121.223 0.090 0.000 2.426 220 L HA 0.122 4.463 4.340 0.001 0.000 0.271 220 L C 0.356 177.340 176.870 0.190 0.000 1.169 220 L CA 0.318 55.249 54.840 0.153 0.000 0.836 220 L CB 0.188 42.360 42.059 0.189 0.000 1.112 220 L HN 0.137 nan 8.230 nan 0.000 0.465 221 K N 3.613 124.143 120.400 0.217 0.000 2.234 221 K HA 0.374 4.695 4.320 0.001 0.000 0.277 221 K C -0.663 176.072 176.600 0.226 0.000 1.038 221 K CA -0.082 56.312 56.287 0.178 0.000 0.888 221 K CB 0.698 33.258 32.500 0.099 0.000 1.091 221 K HN 0.245 nan 8.250 nan 0.000 0.467 222 F N 1.898 121.827 119.950 -0.035 0.000 2.399 222 F HA 0.340 4.868 4.527 0.001 0.000 0.328 222 F C -0.144 175.558 175.800 -0.163 0.000 1.084 222 F CA -0.707 57.152 58.000 -0.235 0.000 1.053 222 F CB 1.171 39.914 39.000 -0.428 0.000 1.209 222 F HN 0.444 nan 8.300 nan 0.000 0.502 223 D N 3.624 123.261 120.400 -1.272 0.000 2.446 223 D HA 0.125 4.766 4.640 0.001 0.000 0.251 223 D C -0.053 175.576 176.300 -1.119 0.000 1.137 223 D CA -0.356 53.157 54.000 -0.812 0.000 0.890 223 D CB 0.630 41.221 40.800 -0.348 0.000 1.071 223 D HN 0.624 nan 8.370 nan 0.000 0.528 224 D N 1.346 121.395 120.400 -0.586 0.000 2.390 224 D HA -0.083 4.558 4.640 0.001 0.000 0.235 224 D C 1.042 177.372 176.300 0.051 0.000 1.040 224 D CA 0.382 54.312 54.000 -0.117 0.000 0.923 224 D CB 0.233 41.201 40.800 0.280 0.000 0.886 224 D HN 0.176 nan 8.370 nan 0.000 0.532 225 T N -1.219 113.277 114.554 -0.097 0.000 3.040 225 T HA 0.006 4.357 4.350 0.001 0.000 0.252 225 T C 1.592 176.282 174.700 -0.016 0.000 1.064 225 T CA 1.531 63.617 62.100 -0.024 0.000 1.110 225 T CB 0.197 69.034 68.868 -0.051 0.000 0.921 225 T HN 0.485 nan 8.240 nan 0.000 0.480 226 T N -2.903 111.590 114.554 -0.100 0.000 2.954 226 T HA 0.424 4.775 4.350 0.001 0.000 0.252 226 T C 1.697 176.350 174.700 -0.078 0.000 0.983 226 T CA 0.882 62.948 62.100 -0.058 0.000 0.941 226 T CB 0.357 69.201 68.868 -0.041 0.000 1.141 226 T HN 0.368 nan 8.240 nan 0.000 0.500 227 G N 1.793 110.397 108.800 -0.327 0.000 2.159 227 G HA2 -0.239 3.722 3.960 0.001 0.000 0.256 227 G HA3 -0.239 3.722 3.960 0.001 0.000 0.256 227 G C -0.111 174.623 174.900 -0.277 0.000 0.977 227 G CA 0.208 45.128 45.100 -0.301 0.000 0.652 227 G HN 0.687 nan 8.290 nan 0.000 0.531 228 K N -0.246 119.919 120.400 -0.391 0.000 2.143 228 K HA 0.607 4.928 4.320 0.001 0.000 0.272 228 K C -0.533 175.835 176.600 -0.386 0.000 1.001 228 K CA -0.600 55.533 56.287 -0.258 0.000 0.915 228 K CB 0.768 33.085 32.500 -0.306 0.000 1.047 228 K HN 0.188 nan 8.250 nan 0.000 0.458 229 Y N 1.114 121.220 120.300 -0.324 0.000 2.420 229 Y HA 0.383 4.934 4.550 0.001 0.000 0.334 229 Y C -0.481 175.182 175.900 -0.394 0.000 1.094 229 Y CA -0.767 57.256 58.100 -0.129 0.000 1.126 229 Y CB 0.886 39.378 38.460 0.054 0.000 1.217 229 Y HN 0.407 nan 8.280 nan 0.000 0.462 230 Y N 0.049 120.472 120.300 0.204 0.000 2.570 230 Y HA 0.827 5.377 4.550 0.001 0.000 0.345 230 Y C -0.408 175.614 175.900 0.204 0.000 1.014 230 Y CA -1.537 56.670 58.100 0.178 0.000 1.063 230 Y CB 2.097 40.612 38.460 0.091 0.000 1.272 230 Y HN 0.645 nan 8.280 nan 0.000 0.477 231 A N 1.693 124.763 122.820 0.416 0.000 2.455 231 A HA 0.553 4.874 4.320 0.001 0.000 0.300 231 A C -1.384 176.352 177.584 0.253 0.000 1.040 231 A CA -1.053 51.141 52.037 0.260 0.000 0.697 231 A CB 1.559 20.565 19.000 0.010 0.000 1.265 231 A HN 0.654 nan 8.150 nan 0.000 0.407 232 K N 1.815 122.277 120.400 0.103 0.000 2.339 232 K HA 0.500 4.821 4.320 0.001 0.000 0.286 232 K C -1.189 175.338 176.600 -0.121 0.000 1.050 232 K CA -0.006 56.149 56.287 -0.220 0.000 0.956 232 K CB 0.542 32.949 32.500 -0.155 0.000 0.990 232 K HN 0.450 nan 8.250 nan 0.000 0.475 233 V N 3.692 123.568 119.914 -0.062 0.000 2.483 233 V HA 0.191 4.312 4.120 0.001 0.000 0.297 233 V C -0.402 175.715 176.094 0.037 0.000 1.027 233 V CA -0.852 61.460 62.300 0.020 0.000 0.855 233 V CB 1.880 33.801 31.823 0.163 0.000 0.995 233 V HN 0.777 nan 8.190 nan 0.000 0.424 234 T N 4.526 119.090 114.554 0.016 0.000 2.743 234 T HA 0.415 4.766 4.350 0.001 0.000 0.292 234 T C -0.145 174.582 174.700 0.045 0.000 0.972 234 T CA -0.189 61.924 62.100 0.022 0.000 0.967 234 T CB 1.101 69.971 68.868 0.003 0.000 0.926 234 T HN 0.371 nan 8.240 nan 0.000 0.459 235 V N 5.256 125.199 119.914 0.048 0.000 2.288 235 V HA 0.210 4.330 4.120 0.001 0.000 0.266 235 V C 0.771 176.880 176.094 0.025 0.000 1.048 235 V CA -0.778 61.545 62.300 0.038 0.000 0.842 235 V CB 0.529 32.375 31.823 0.038 0.000 1.064 235 V HN 0.906 nan 8.190 nan 0.000 0.472 236 T N 4.031 118.596 114.554 0.020 0.000 2.867 236 T HA 0.400 4.751 4.350 0.001 0.000 0.297 236 T C 1.366 176.071 174.700 0.009 0.000 0.989 236 T CA 1.087 63.195 62.100 0.013 0.000 1.159 236 T CB 0.734 69.609 68.868 0.011 0.000 0.928 236 T HN 1.233 nan 8.240 nan 0.000 0.538 237 G N 2.803 111.608 108.800 0.009 0.000 2.268 237 G HA2 -0.173 3.787 3.960 0.001 0.000 0.240 237 G HA3 -0.173 3.787 3.960 0.001 0.000 0.240 237 G C 0.516 175.421 174.900 0.009 0.000 1.010 237 G CA -0.167 44.937 45.100 0.006 0.000 0.618 237 G HN 1.116 nan 8.290 nan 0.000 0.516 238 G N 0.073 108.881 108.800 0.013 0.000 2.539 238 G HA2 0.618 4.579 3.960 0.001 0.000 0.258 238 G HA3 0.618 4.579 3.960 0.001 0.000 0.258 238 G C 0.269 175.182 174.900 0.022 0.000 1.202 238 G CA 0.853 45.964 45.100 0.018 0.000 0.851 238 G HN 1.335 nan 8.290 nan 0.000 0.556 239 T N -1.893 112.675 114.554 0.023 0.000 2.809 239 T HA 0.511 4.862 4.350 0.001 0.000 0.296 239 T C 0.920 175.638 174.700 0.030 0.000 1.015 239 T CA 0.274 62.387 62.100 0.022 0.000 0.954 239 T CB 1.092 69.970 68.868 0.017 0.000 0.950 239 T HN 2.075 nan 8.240 nan 0.000 0.450 240 G N 3.026 111.845 108.800 0.031 0.000 2.176 240 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 240 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 240 G C 0.774 175.710 174.900 0.060 0.000 1.024 240 G CA 0.055 45.177 45.100 0.036 0.000 0.755 240 G HN 0.641 nan 8.290 nan 0.000 0.507 241 K N -0.115 120.333 120.400 0.080 0.000 2.355 241 K HA 0.165 4.486 4.320 0.001 0.000 0.198 241 K C 0.262 176.987 176.600 0.208 0.000 1.039 241 K CA 0.040 56.417 56.287 0.149 0.000 1.075 241 K CB 0.451 33.024 32.500 0.122 0.000 0.870 241 K HN 0.417 nan 8.250 nan 0.000 0.540 242 D N 0.776 121.246 120.400 0.117 0.000 2.304 242 D HA 0.478 5.119 4.640 0.001 0.000 0.250 242 D C 0.794 177.118 176.300 0.039 0.000 1.107 242 D CA 0.549 54.606 54.000 0.095 0.000 0.885 242 D CB 1.347 42.164 40.800 0.029 0.000 1.192 242 D HN 0.232 nan 8.370 nan 0.000 0.436 243 G N 0.353 109.146 108.800 -0.011 0.000 2.398 243 G HA2 0.064 4.024 3.960 0.001 0.000 0.251 243 G HA3 0.064 4.024 3.960 0.001 0.000 0.251 243 G C -1.726 172.975 174.900 -0.333 0.000 1.277 243 G CA -0.932 44.055 45.100 -0.189 0.000 0.927 243 G HN 0.328 nan 8.290 nan 0.000 0.477 244 Y N 0.190 120.428 120.300 -0.104 0.000 2.330 244 Y HA 0.705 5.256 4.550 0.001 0.000 0.336 244 Y C -0.381 175.406 175.900 -0.188 0.000 1.036 244 Y CA -0.155 57.917 58.100 -0.046 0.000 1.125 244 Y CB 1.656 40.096 38.460 -0.032 0.000 1.194 244 Y HN 0.463 nan 8.280 nan 0.000 0.469 245 Y N 0.881 121.375 120.300 0.322 0.000 2.499 245 Y HA 0.264 4.815 4.550 0.001 0.000 0.347 245 Y C -0.160 175.922 175.900 0.302 0.000 0.987 245 Y CA -1.339 56.926 58.100 0.275 0.000 1.044 245 Y CB 1.749 40.351 38.460 0.236 0.000 1.245 245 Y HN 0.497 nan 8.280 nan 0.000 0.461 246 E N 2.645 123.059 120.200 0.357 0.000 2.259 246 E HA 0.514 4.864 4.350 0.001 0.000 0.281 246 E C -1.313 175.347 176.600 0.099 0.000 1.027 246 E CA -0.692 55.747 56.400 0.064 0.000 0.838 246 E CB 0.969 30.635 29.700 -0.056 0.000 1.066 246 E HN 0.507 nan 8.360 nan 0.000 0.401 247 V N 1.320 121.254 119.914 0.034 0.000 2.581 247 V HA 0.542 4.663 4.120 0.001 0.000 0.303 247 V C -0.078 176.010 176.094 -0.011 0.000 1.041 247 V CA -0.916 61.427 62.300 0.071 0.000 0.907 247 V CB 1.752 33.634 31.823 0.098 0.000 0.994 247 V HN 0.538 nan 8.190 nan 0.000 0.442 248 S N 2.517 118.211 115.700 -0.011 0.000 2.499 248 S HA 0.662 5.133 4.470 0.001 0.000 0.279 248 S C -0.311 174.213 174.600 -0.127 0.000 1.219 248 S CA -0.413 57.755 58.200 -0.053 0.000 1.062 248 S CB 1.371 64.558 63.200 -0.020 0.000 0.978 248 S HN 0.721 nan 8.310 nan 0.000 0.489 249 V N 3.935 123.713 119.914 -0.226 0.000 2.409 249 V HA 0.238 4.359 4.120 0.001 0.000 0.291 249 V C 0.101 176.094 176.094 -0.168 0.000 1.020 249 V CA -0.925 61.189 62.300 -0.309 0.000 0.848 249 V CB 1.746 33.114 31.823 -0.759 0.000 0.990 249 V HN 0.830 nan 8.190 nan 0.000 0.430 250 D N 4.256 124.588 120.400 -0.113 0.000 2.342 250 D HA 0.056 4.697 4.640 0.001 0.000 0.260 250 D C 0.776 177.042 176.300 -0.057 0.000 1.278 250 D CA -0.294 53.668 54.000 -0.063 0.000 0.910 250 D CB 1.067 41.840 40.800 -0.045 0.000 1.079 250 D HN 0.320 nan 8.370 nan 0.000 0.496 251 K N 1.869 122.251 120.400 -0.030 0.000 2.574 251 K HA -0.014 4.307 4.320 0.001 0.000 0.193 251 K C 1.285 177.883 176.600 -0.004 0.000 1.035 251 K CA 0.600 56.883 56.287 -0.007 0.000 0.982 251 K CB 0.244 32.760 32.500 0.027 0.000 0.795 251 K HN 0.343 nan 8.250 nan 0.000 0.491 252 T N -0.691 113.857 114.554 -0.012 0.000 3.156 252 T HA -0.025 4.326 4.350 0.001 0.000 0.236 252 T C 1.242 175.934 174.700 -0.013 0.000 0.978 252 T CA 0.858 62.953 62.100 -0.008 0.000 1.240 252 T CB -0.066 68.798 68.868 -0.007 0.000 0.951 252 T HN 0.458 nan 8.240 nan 0.000 0.420 253 N N 0.119 118.808 118.700 -0.018 0.000 2.254 253 N HA 0.308 5.048 4.740 0.001 0.000 0.190 253 N C 1.228 176.723 175.510 -0.026 0.000 1.107 253 N CA 0.747 53.786 53.050 -0.018 0.000 0.869 253 N CB 0.455 38.933 38.487 -0.015 0.000 0.983 253 N HN 0.459 nan 8.380 nan 0.000 0.487 254 G N -0.113 108.663 108.800 -0.039 0.000 2.157 254 G HA2 -0.293 3.668 3.960 0.001 0.000 0.239 254 G HA3 -0.293 3.668 3.960 0.001 0.000 0.239 254 G C -0.499 174.364 174.900 -0.062 0.000 0.982 254 G CA -0.030 45.037 45.100 -0.056 0.000 0.650 254 G HN 0.487 nan 8.290 nan 0.000 0.527 255 E N -0.159 120.012 120.200 -0.047 0.000 2.442 255 E HA 0.330 4.681 4.350 0.001 0.000 0.262 255 E C 0.080 176.652 176.600 -0.047 0.000 1.004 255 E CA 0.211 56.590 56.400 -0.034 0.000 0.928 255 E CB 1.369 31.055 29.700 -0.022 0.000 0.937 255 E HN 0.136 nan 8.360 nan 0.000 0.446 256 V N 3.434 123.341 119.914 -0.011 0.000 2.384 256 V HA 0.318 4.439 4.120 0.001 0.000 0.287 256 V C 0.029 176.186 176.094 0.106 0.000 1.020 256 V CA -0.454 61.854 62.300 0.014 0.000 0.850 256 V CB 1.553 33.386 31.823 0.016 0.000 0.987 256 V HN 0.836 nan 8.190 nan 0.000 0.436 257 T N 2.400 117.009 114.554 0.092 0.000 2.909 257 T HA 0.643 4.994 4.350 0.001 0.000 0.299 257 T C -0.711 174.054 174.700 0.107 0.000 1.073 257 T CA -0.799 61.350 62.100 0.083 0.000 0.999 257 T CB 1.695 70.560 68.868 -0.005 0.000 1.098 257 T HN 0.435 nan 8.240 nan 0.000 0.477 258 L N 2.517 123.752 121.223 0.020 0.000 2.578 258 L HA 0.504 4.845 4.340 0.001 0.000 0.279 258 L C 0.405 177.298 176.870 0.037 0.000 1.227 258 L CA 0.453 55.316 54.840 0.039 0.000 0.900 258 L CB -0.461 41.481 42.059 -0.195 0.000 1.144 258 L HN 1.034 nan 8.230 nan 0.000 0.496 259 A N 3.789 126.662 122.820 0.087 0.000 2.303 259 A HA 0.593 4.914 4.320 0.001 0.000 0.317 259 A C 1.069 178.691 177.584 0.064 0.000 1.149 259 A CA -0.098 51.973 52.037 0.056 0.000 0.822 259 A CB 0.575 19.601 19.000 0.044 0.000 1.131 259 A HN 1.888 nan 8.150 nan 0.000 0.493 260 G N 0.400 109.224 108.800 0.040 0.000 2.258 260 G HA2 0.133 4.094 3.960 0.001 0.000 0.274 260 G HA3 0.133 4.094 3.960 0.001 0.000 0.274 260 G C 1.501 176.426 174.900 0.042 0.000 1.021 260 G CA 1.064 46.188 45.100 0.041 0.000 0.798 260 G HN 2.728 nan 8.290 nan 0.000 0.507 261 G N -1.010 107.806 108.800 0.027 0.000 2.379 261 G HA2 0.130 4.091 3.960 0.001 0.000 0.297 261 G HA3 0.130 4.091 3.960 0.001 0.000 0.297 261 G C 0.830 175.758 174.900 0.046 0.000 1.004 261 G CA 1.121 46.231 45.100 0.016 0.000 0.921 261 G HN 2.330 nan 8.290 nan 0.000 0.511 262 A N -0.342 122.533 122.820 0.093 0.000 2.540 262 A HA 0.564 4.885 4.320 0.001 0.000 0.239 262 A C 1.593 179.271 177.584 0.158 0.000 1.061 262 A CA 1.383 53.515 52.037 0.160 0.000 0.758 262 A CB 0.270 19.448 19.000 0.297 0.000 0.991 262 A HN 1.581 nan 8.150 nan 0.000 0.502 263 T N -1.156 113.483 114.554 0.142 0.000 3.023 263 T HA 0.430 4.781 4.350 0.001 0.000 0.253 263 T C 0.441 175.238 174.700 0.161 0.000 1.038 263 T CA 0.549 62.718 62.100 0.116 0.000 0.962 263 T CB -0.044 68.862 68.868 0.064 0.000 1.018 263 T HN 0.568 nan 8.240 nan 0.000 0.521 264 S N 1.341 117.163 115.700 0.203 0.000 2.565 264 S HA 0.600 5.071 4.470 0.001 0.000 0.269 264 S C -3.012 171.574 174.600 -0.024 0.000 1.153 264 S CA -1.104 57.185 58.200 0.148 0.000 0.835 264 S CB 1.782 65.019 63.200 0.062 0.000 1.122 264 S HN 0.032 nan 8.310 nan 0.000 0.462 265 P HA 0.205 nan 4.420 nan 0.000 0.269 265 P C -0.687 176.445 177.300 -0.281 0.000 1.215 265 P CA -0.339 62.405 63.100 -0.593 0.000 0.780 265 P CB 0.284 31.782 31.700 -0.337 0.000 0.898 266 L N 1.540 122.615 121.223 -0.247 0.000 2.525 266 L HA 0.008 4.348 4.340 0.001 0.000 0.278 266 L C 0.687 177.526 176.870 -0.051 0.000 1.218 266 L CA 0.502 55.295 54.840 -0.078 0.000 0.878 266 L CB -0.317 41.736 42.059 -0.009 0.000 1.127 266 L HN 0.376 nan 8.230 nan 0.000 0.492 267 T N 2.830 117.364 114.554 -0.032 0.000 2.751 267 T HA 0.313 4.664 4.350 0.001 0.000 0.290 267 T C 0.961 175.644 174.700 -0.029 0.000 0.919 267 T CA 0.700 62.785 62.100 -0.025 0.000 1.136 267 T CB 0.694 69.552 68.868 -0.016 0.000 0.875 267 T HN 1.008 nan 8.240 nan 0.000 0.532 268 G N 2.469 111.255 108.800 -0.024 0.000 2.179 268 G HA2 0.107 4.068 3.960 0.001 0.000 0.220 268 G HA3 0.107 4.068 3.960 0.001 0.000 0.220 268 G C 0.740 175.617 174.900 -0.039 0.000 0.990 268 G CA 0.022 45.102 45.100 -0.034 0.000 0.646 268 G HN 1.520 nan 8.290 nan 0.000 0.517 269 G N -0.559 108.238 108.800 -0.005 0.000 2.527 269 G HA2 0.049 4.010 3.960 0.001 0.000 0.268 269 G HA3 0.049 4.010 3.960 0.001 0.000 0.268 269 G C 0.164 174.988 174.900 -0.126 0.000 1.175 269 G CA 0.344 45.483 45.100 0.064 0.000 0.962 269 G HN 1.688 nan 8.290 nan 0.000 0.560 270 L N 4.181 125.144 121.223 -0.433 0.000 2.367 270 L HA 0.541 4.881 4.340 0.001 0.000 0.275 270 L C -1.003 175.558 176.870 -0.515 0.000 1.129 270 L CA -1.106 53.288 54.840 -0.743 0.000 0.839 270 L CB 0.403 41.746 42.059 -1.194 0.000 1.133 270 L HN 0.609 nan 8.230 nan 0.000 0.453 271 P HA 0.070 nan 4.420 nan 0.000 0.271 271 P C -0.177 176.920 177.300 -0.337 0.000 1.218 271 P CA -0.248 62.597 63.100 -0.426 0.000 0.780 271 P CB 0.974 32.373 31.700 -0.502 0.000 0.901 272 A N 2.513 125.198 122.820 -0.224 0.000 2.172 272 A HA -0.093 4.228 4.320 0.001 0.000 0.216 272 A C 1.706 179.198 177.584 -0.152 0.000 1.154 272 A CA 1.766 53.702 52.037 -0.169 0.000 0.701 272 A CB -1.278 17.651 19.000 -0.119 0.000 0.789 272 A HN 0.684 nan 8.150 nan 0.000 0.465 273 T N -3.354 111.097 114.554 -0.171 0.000 3.081 273 T HA 0.449 4.800 4.350 0.001 0.000 0.250 273 T C 0.885 175.482 174.700 -0.171 0.000 1.100 273 T CA 0.517 62.531 62.100 -0.144 0.000 1.038 273 T CB -0.012 68.781 68.868 -0.125 0.000 0.962 273 T HN 0.520 nan 8.240 nan 0.000 0.516 274 A N 2.454 125.141 122.820 -0.222 0.000 3.078 274 A HA 0.494 4.815 4.320 0.001 0.000 0.279 274 A C 1.561 179.062 177.584 -0.138 0.000 1.594 274 A CA -0.210 51.706 52.037 -0.201 0.000 1.301 274 A CB -0.768 18.051 19.000 -0.302 0.000 1.162 274 A HN 0.497 nan 8.150 nan 0.000 0.585 275 T N -2.318 112.183 114.554 -0.089 0.000 3.022 275 T HA 0.125 4.476 4.350 0.001 0.000 0.250 275 T C 0.230 174.929 174.700 -0.001 0.000 1.060 275 T CA 0.002 62.072 62.100 -0.049 0.000 1.013 275 T CB 0.085 68.927 68.868 -0.044 0.000 0.982 275 T HN 0.439 nan 8.240 nan 0.000 0.508 276 E N 2.309 122.529 120.200 0.034 0.000 2.249 276 E HA 0.367 4.718 4.350 0.001 0.000 0.280 276 E C -1.297 175.353 176.600 0.083 0.000 1.016 276 E CA -0.339 56.104 56.400 0.071 0.000 0.830 276 E CB 1.298 31.073 29.700 0.126 0.000 1.081 276 E HN 0.414 nan 8.360 nan 0.000 0.395 277 D N 1.449 121.887 120.400 0.063 0.000 2.412 277 D HA 0.195 4.836 4.640 0.001 0.000 0.224 277 D C -0.389 175.947 176.300 0.061 0.000 1.093 277 D CA -0.303 53.738 54.000 0.067 0.000 0.850 277 D CB 1.031 41.860 40.800 0.049 0.000 1.046 277 D HN 0.152 nan 8.370 nan 0.000 0.507 278 V N 0.427 120.390 119.914 0.082 0.000 2.612 278 V HA 0.467 4.588 4.120 0.001 0.000 0.301 278 V C 0.693 176.822 176.094 0.058 0.000 1.046 278 V CA -0.587 61.747 62.300 0.056 0.000 0.946 278 V CB 2.327 34.177 31.823 0.046 0.000 1.003 278 V HN 0.401 nan 8.190 nan 0.000 0.459 279 K N 1.466 121.884 120.400 0.031 0.000 2.412 279 K HA 0.353 4.674 4.320 0.001 0.000 0.202 279 K C -0.243 176.366 176.600 0.014 0.000 1.102 279 K CA -0.036 56.265 56.287 0.023 0.000 1.027 279 K CB 0.481 32.989 32.500 0.014 0.000 0.931 279 K HN 0.812 nan 8.250 nan 0.000 0.557 280 N N -0.435 118.271 118.700 0.011 0.000 2.321 280 N HA 0.215 4.956 4.740 0.001 0.000 0.290 280 N C -1.249 174.267 175.510 0.010 0.000 1.212 280 N CA -0.597 52.453 53.050 0.001 0.000 0.767 280 N CB 2.106 40.588 38.487 -0.009 0.000 1.494 280 N HN -0.304 nan 8.380 nan 0.000 0.479 281 V N 2.200 122.116 119.914 0.003 0.000 2.529 281 V HA 0.035 4.156 4.120 0.001 0.000 0.292 281 V C 0.078 176.172 176.094 0.001 0.000 1.028 281 V CA 0.051 62.366 62.300 0.024 0.000 1.074 281 V CB 0.294 32.114 31.823 -0.005 0.000 0.958 281 V HN 0.462 nan 8.190 nan 0.000 0.481 282 Q N 3.179 122.953 119.800 -0.043 0.000 2.293 282 Q HA 0.511 4.852 4.340 0.001 0.000 0.251 282 Q C -0.378 175.648 176.000 0.043 0.000 0.930 282 Q CA -0.174 55.505 55.803 -0.206 0.000 0.893 282 Q CB 2.016 30.181 28.738 -0.955 0.000 1.215 282 Q HN 0.541 nan 8.270 nan 0.000 0.425 283 V N 0.940 120.932 119.914 0.130 0.000 2.656 283 V HA 0.673 4.794 4.120 0.001 0.000 0.307 283 V C -0.909 175.295 176.094 0.183 0.000 1.051 283 V CA -0.801 61.605 62.300 0.177 0.000 0.893 283 V CB 1.893 33.763 31.823 0.078 0.000 0.999 283 V HN 0.890 nan 8.190 nan 0.000 0.426 284 A N 4.755 127.629 122.820 0.090 0.000 2.524 284 A HA 0.250 4.571 4.320 0.001 0.000 0.250 284 A C 1.043 178.534 177.584 -0.154 0.000 1.078 284 A CA 0.012 51.883 52.037 -0.276 0.000 0.761 284 A CB -0.135 18.697 19.000 -0.280 0.000 1.012 284 A HN 0.935 nan 8.150 nan 0.000 0.500 285 N N 2.281 120.871 118.700 -0.183 0.000 2.443 285 N HA -0.141 4.600 4.740 0.001 0.000 0.184 285 N C 1.618 177.081 175.510 -0.078 0.000 1.037 285 N CA 1.412 54.407 53.050 -0.092 0.000 0.896 285 N CB -0.213 38.228 38.487 -0.077 0.000 0.959 285 N HN 0.781 nan 8.380 nan 0.000 0.442 286 A N 0.359 123.115 122.820 -0.107 0.000 2.167 286 A HA -0.046 4.275 4.320 0.001 0.000 0.214 286 A C 1.274 178.832 177.584 -0.045 0.000 1.151 286 A CA 0.796 52.790 52.037 -0.071 0.000 0.735 286 A CB 0.061 19.011 19.000 -0.083 0.000 0.802 286 A HN 0.043 nan 8.150 nan 0.000 0.467 287 D N -0.171 120.204 120.400 -0.041 0.000 2.355 287 D HA 0.092 4.733 4.640 0.001 0.000 0.218 287 D C 0.513 176.803 176.300 -0.017 0.000 1.004 287 D CA 0.171 54.160 54.000 -0.020 0.000 0.880 287 D CB -0.214 40.582 40.800 -0.007 0.000 0.911 287 D HN 0.414 nan 8.370 nan 0.000 0.528 288 L N 1.166 122.377 121.223 -0.021 0.000 3.854 288 L HA -0.265 4.076 4.340 0.001 0.000 0.460 288 L C 1.314 178.174 176.870 -0.017 0.000 1.228 288 L CA -0.147 54.682 54.840 -0.018 0.000 0.760 288 L CB -2.298 39.750 42.059 -0.018 0.000 1.597 288 L HN 0.014 nan 8.230 nan 0.000 0.852 289 T N -1.160 113.386 114.554 -0.013 0.000 2.580 289 T HA -0.246 4.105 4.350 0.001 0.000 0.265 289 T C 1.621 176.313 174.700 -0.014 0.000 1.063 289 T CA 2.086 64.180 62.100 -0.010 0.000 1.170 289 T CB -0.041 68.825 68.868 -0.002 0.000 0.863 289 T HN 0.605 nan 8.240 nan 0.000 0.418 290 E N 0.835 121.027 120.200 -0.013 0.000 2.107 290 E HA 0.051 4.402 4.350 0.001 0.000 0.191 290 E C 2.599 179.183 176.600 -0.026 0.000 0.982 290 E CA 0.742 57.133 56.400 -0.016 0.000 0.809 290 E CB -0.239 29.456 29.700 -0.010 0.000 0.756 290 E HN 0.475 nan 8.360 nan 0.000 0.459 291 A N 1.799 124.603 122.820 -0.028 0.000 1.877 291 A HA -0.233 4.087 4.320 0.001 0.000 0.216 291 A C 1.951 179.495 177.584 -0.066 0.000 1.186 291 A CA 1.495 53.505 52.037 -0.044 0.000 0.620 291 A CB -0.300 18.681 19.000 -0.032 0.000 0.822 291 A HN 0.039 nan 8.150 nan 0.000 0.443 292 K N -0.459 119.911 120.400 -0.049 0.000 2.148 292 K HA -0.019 4.302 4.320 0.001 0.000 0.204 292 K C 2.230 178.800 176.600 -0.051 0.000 1.050 292 K CA 0.990 57.246 56.287 -0.052 0.000 0.942 292 K CB -0.262 32.218 32.500 -0.034 0.000 0.724 292 K HN 0.457 nan 8.250 nan 0.000 0.446 293 A N 1.416 124.211 122.820 -0.040 0.000 1.929 293 A HA -0.016 4.304 4.320 0.001 0.000 0.216 293 A C 2.334 179.891 177.584 -0.044 0.000 1.176 293 A CA 1.520 53.537 52.037 -0.035 0.000 0.628 293 A CB -0.435 18.551 19.000 -0.024 0.000 0.816 293 A HN 0.298 nan 8.150 nan 0.000 0.444 294 A N -0.236 122.551 122.820 -0.054 0.000 1.930 294 A HA 0.034 4.355 4.320 0.001 0.000 0.217 294 A C 2.109 179.633 177.584 -0.100 0.000 1.175 294 A CA 1.306 53.304 52.037 -0.064 0.000 0.627 294 A CB -0.505 18.457 19.000 -0.063 0.000 0.815 294 A HN 0.456 nan 8.150 nan 0.000 0.443 295 L N -0.743 120.399 121.223 -0.136 0.000 2.093 295 L HA -0.125 4.216 4.340 0.001 0.000 0.208 295 L C 2.705 179.514 176.870 -0.102 0.000 1.085 295 L CA 1.617 56.349 54.840 -0.181 0.000 0.755 295 L CB -0.736 41.199 42.059 -0.207 0.000 0.904 295 L HN 0.352 nan 8.230 nan 0.000 0.435 296 T N -0.107 114.406 114.554 -0.068 0.000 2.770 296 T HA -0.096 4.255 4.350 0.001 0.000 0.263 296 T C 2.014 176.695 174.700 -0.032 0.000 1.039 296 T CA 1.204 63.279 62.100 -0.042 0.000 1.142 296 T CB -0.217 68.632 68.868 -0.031 0.000 0.868 296 T HN 0.403 nan 8.240 nan 0.000 0.435 297 A N 1.338 124.139 122.820 -0.032 0.000 2.019 297 A HA 0.209 4.530 4.320 0.001 0.000 0.219 297 A C 2.471 180.046 177.584 -0.015 0.000 1.164 297 A CA 1.600 53.624 52.037 -0.021 0.000 0.644 297 A CB -0.811 18.177 19.000 -0.020 0.000 0.805 297 A HN 0.505 nan 8.150 nan 0.000 0.449 298 A N -1.978 120.827 122.820 -0.025 0.000 2.119 298 A HA 0.389 4.710 4.320 0.001 0.000 0.216 298 A C 1.862 179.448 177.584 0.004 0.000 1.152 298 A CA 1.328 53.360 52.037 -0.008 0.000 0.708 298 A CB -0.726 18.258 19.000 -0.026 0.000 0.805 298 A HN 1.854 nan 8.150 nan 0.000 0.460 299 G N -1.758 107.038 108.800 -0.007 0.000 2.141 299 G HA2 -0.175 3.786 3.960 0.001 0.000 0.231 299 G HA3 -0.175 3.786 3.960 0.001 0.000 0.231 299 G C 0.096 174.999 174.900 0.005 0.000 0.984 299 G CA 0.015 45.117 45.100 0.002 0.000 0.660 299 G HN 0.792 nan 8.290 nan 0.000 0.525 300 V N 1.524 121.433 119.914 -0.008 0.000 2.470 300 V HA 0.380 4.501 4.120 0.001 0.000 0.276 300 V C 1.698 177.786 176.094 -0.010 0.000 1.040 300 V CA 0.929 63.229 62.300 -0.000 0.000 1.008 300 V CB 1.113 32.914 31.823 -0.037 0.000 0.990 300 V HN 0.349 nan 8.190 nan 0.000 0.477 301 T N 3.569 118.125 114.554 0.004 0.000 2.852 301 T HA 0.082 4.432 4.350 0.001 0.000 0.256 301 T C 1.320 176.018 174.700 -0.004 0.000 1.038 301 T CA 0.925 63.024 62.100 -0.001 0.000 1.141 301 T CB -0.087 68.784 68.868 0.004 0.000 0.869 301 T HN 0.847 nan 8.240 nan 0.000 0.439 302 G N 1.544 110.345 108.800 0.002 0.000 2.647 302 G HA2 0.311 4.271 3.960 0.001 0.000 0.271 302 G HA3 0.311 4.271 3.960 0.001 0.000 0.271 302 G C -0.295 174.600 174.900 -0.008 0.000 1.300 302 G CA -0.449 44.650 45.100 -0.002 0.000 0.997 302 G HN 0.300 nan 8.290 nan 0.000 0.533 303 T N 0.240 114.789 114.554 -0.008 0.000 2.856 303 T HA 0.559 4.910 4.350 0.001 0.000 0.292 303 T C 0.510 175.205 174.700 -0.008 0.000 0.980 303 T CA 0.088 62.182 62.100 -0.009 0.000 1.091 303 T CB 1.507 70.371 68.868 -0.007 0.000 0.936 303 T HN 0.813 nan 8.240 nan 0.000 0.503 304 A N 2.737 125.551 122.820 -0.011 0.000 2.293 304 A HA 0.793 5.114 4.320 0.001 0.000 0.302 304 A C 0.288 177.874 177.584 0.003 0.000 1.119 304 A CA -0.687 51.347 52.037 -0.004 0.000 0.823 304 A CB 0.510 19.498 19.000 -0.021 0.000 1.097 304 A HN 1.028 nan 8.150 nan 0.000 0.491 305 S N -0.297 115.413 115.700 0.018 0.000 2.537 305 S HA 0.580 5.050 4.470 0.001 0.000 0.270 305 S C -1.084 173.541 174.600 0.041 0.000 1.142 305 S CA -0.698 57.514 58.200 0.021 0.000 0.870 305 S CB 1.010 64.221 63.200 0.018 0.000 1.112 305 S HN 0.891 nan 8.310 nan 0.000 0.466 306 V N 2.485 122.420 119.914 0.034 0.000 2.432 306 V HA 0.685 4.805 4.120 0.001 0.000 0.275 306 V C 0.395 176.517 176.094 0.047 0.000 1.043 306 V CA -0.308 62.019 62.300 0.044 0.000 0.925 306 V CB 0.594 32.432 31.823 0.026 0.000 0.985 306 V HN 1.047 nan 8.190 nan 0.000 0.466 307 V N 1.896 121.851 119.914 0.068 0.000 3.126 307 V HA 0.738 4.858 4.120 0.001 0.000 0.314 307 V C -0.596 175.513 176.094 0.025 0.000 1.138 307 V CA -1.100 61.234 62.300 0.056 0.000 1.034 307 V CB 2.279 34.166 31.823 0.106 0.000 1.075 307 V HN 0.692 nan 8.190 nan 0.000 0.442 308 K N 2.624 123.018 120.400 -0.010 0.000 2.307 308 K HA 0.481 4.802 4.320 0.001 0.000 0.263 308 K C -0.791 175.737 176.600 -0.119 0.000 0.973 308 K CA -0.690 55.569 56.287 -0.046 0.000 0.846 308 K CB 1.539 34.015 32.500 -0.040 0.000 1.100 308 K HN 0.796 nan 8.250 nan 0.000 0.438 309 M N 1.656 121.145 119.600 -0.185 0.000 2.241 309 M HA 0.229 4.710 4.480 0.001 0.000 0.335 309 M C -0.076 175.922 176.300 -0.504 0.000 1.122 309 M CA -0.014 55.035 55.300 -0.419 0.000 1.164 309 M CB 0.827 33.148 32.600 -0.465 0.000 1.459 309 M HN 0.446 nan 8.290 nan 0.000 0.461 310 S N 1.258 116.499 115.700 -0.766 0.000 2.541 310 S HA 0.731 5.201 4.470 0.001 0.000 0.271 310 S C -1.653 172.451 174.600 -0.826 0.000 1.133 310 S CA -0.712 57.144 58.200 -0.573 0.000 0.876 310 S CB 1.668 64.707 63.200 -0.268 0.000 1.105 310 S HN 0.513 nan 8.310 nan 0.000 0.470 311 Y N 0.414 120.659 120.300 -0.092 0.000 2.386 311 Y HA 0.497 5.049 4.550 0.003 0.000 0.334 311 Y C 0.124 176.074 175.900 0.084 0.000 1.002 311 Y CA -0.796 57.268 58.100 -0.061 0.000 1.068 311 Y CB 2.121 40.390 38.460 -0.318 0.000 1.203 311 Y HN 0.455 nan 8.280 nan 0.000 0.443 312 T N 3.514 118.244 114.554 0.294 0.000 2.779 312 T HA 0.248 4.599 4.350 0.001 0.000 0.280 312 T C -0.489 174.365 174.700 0.257 0.000 0.987 312 T CA -0.918 61.320 62.100 0.230 0.000 0.966 312 T CB 0.595 69.526 68.868 0.107 0.000 0.933 312 T HN 0.662 nan 8.240 nan 0.000 0.442 313 D N 2.119 122.631 120.400 0.186 0.000 2.447 313 D HA 0.138 4.779 4.640 0.001 0.000 0.265 313 D C 0.970 177.244 176.300 -0.043 0.000 1.250 313 D CA -0.742 53.236 54.000 -0.036 0.000 1.046 313 D CB 0.436 41.202 40.800 -0.057 0.000 1.095 313 D HN 0.146 nan 8.370 nan 0.000 0.555 314 N N -0.578 118.066 118.700 -0.093 0.000 2.443 314 N HA -0.118 4.623 4.740 0.001 0.000 0.184 314 N C 0.372 175.865 175.510 -0.027 0.000 1.037 314 N CA 0.633 53.648 53.050 -0.057 0.000 0.896 314 N CB -0.563 37.882 38.487 -0.071 0.000 0.959 314 N HN 0.502 nan 8.380 nan 0.000 0.442 315 N N -0.537 118.152 118.700 -0.017 0.000 2.270 315 N HA 0.171 4.912 4.740 0.001 0.000 0.198 315 N C 0.874 176.389 175.510 0.009 0.000 1.117 315 N CA 0.368 53.416 53.050 -0.003 0.000 0.845 315 N CB 0.669 39.156 38.487 -0.001 0.000 0.980 315 N HN 0.169 nan 8.380 nan 0.000 0.486 316 G N 1.416 110.226 108.800 0.016 0.000 2.176 316 G HA2 -0.342 3.619 3.960 0.001 0.000 0.253 316 G HA3 -0.342 3.619 3.960 0.001 0.000 0.253 316 G C 0.110 175.031 174.900 0.035 0.000 0.979 316 G CA -0.035 45.080 45.100 0.024 0.000 0.641 316 G HN 0.388 nan 8.290 nan 0.000 0.530 317 K N 1.311 121.738 120.400 0.046 0.000 2.297 317 K HA 0.528 4.849 4.320 0.001 0.000 0.286 317 K C 0.345 176.998 176.600 0.087 0.000 1.053 317 K CA 0.359 56.680 56.287 0.057 0.000 0.940 317 K CB 0.505 33.040 32.500 0.058 0.000 1.019 317 K HN 0.327 nan 8.250 nan 0.000 0.475 318 T N 3.331 117.926 114.554 0.068 0.000 2.841 318 T HA 0.553 4.903 4.350 0.001 0.000 0.283 318 T C -0.076 174.657 174.700 0.054 0.000 1.000 318 T CA -0.984 61.159 62.100 0.072 0.000 0.977 318 T CB 0.558 69.446 68.868 0.034 0.000 0.979 318 T HN 0.594 nan 8.240 nan 0.000 0.446 319 I N -0.009 120.599 120.570 0.063 0.000 2.693 319 I HA 0.694 4.865 4.170 0.001 0.000 0.303 319 I C -0.889 175.241 176.117 0.022 0.000 1.025 319 I CA -1.135 60.191 61.300 0.043 0.000 1.086 319 I CB 1.868 39.896 38.000 0.047 0.000 1.268 319 I HN 0.399 nan 8.210 nan 0.000 0.440 320 D N 3.258 123.660 120.400 0.005 0.000 2.264 320 D HA 0.467 5.108 4.640 0.001 0.000 0.249 320 D C 0.238 176.553 176.300 0.024 0.000 1.070 320 D CA 0.021 54.005 54.000 -0.027 0.000 0.912 320 D CB 1.960 42.744 40.800 -0.026 0.000 1.193 320 D HN 0.870 nan 8.370 nan 0.000 0.427 321 G N -0.106 108.691 108.800 -0.005 0.000 2.857 321 G HA2 0.591 4.552 3.960 0.001 0.000 0.217 321 G HA3 0.591 4.552 3.960 0.001 0.000 0.217 321 G C 0.258 175.183 174.900 0.041 0.000 1.357 321 G CA -0.369 44.812 45.100 0.135 0.000 1.033 321 G HN 0.449 nan 8.290 nan 0.000 0.571 322 G N -1.579 107.254 108.800 0.056 0.000 2.641 322 G HA2 0.509 4.470 3.960 0.001 0.000 0.239 322 G HA3 0.509 4.470 3.960 0.001 0.000 0.239 322 G C -0.476 174.433 174.900 0.014 0.000 1.402 322 G CA -0.869 44.248 45.100 0.028 0.000 1.046 322 G HN 0.495 nan 8.290 nan 0.000 0.565 323 L N 0.127 121.365 121.223 0.026 0.000 2.375 323 L HA 0.620 4.961 4.340 0.001 0.000 0.271 323 L C 0.500 177.406 176.870 0.060 0.000 1.107 323 L CA -0.399 54.460 54.840 0.033 0.000 0.806 323 L CB 1.558 43.637 42.059 0.032 0.000 1.146 323 L HN 0.631 nan 8.230 nan 0.000 0.447 324 A N 2.271 125.141 122.820 0.083 0.000 2.587 324 A HA 0.717 5.038 4.320 0.001 0.000 0.293 324 A C -1.354 176.329 177.584 0.165 0.000 1.087 324 A CA -0.476 51.649 52.037 0.146 0.000 0.692 324 A CB 1.878 20.989 19.000 0.185 0.000 1.291 324 A HN 0.305 nan 8.150 nan 0.000 0.407 325 V N 2.216 122.257 119.914 0.211 0.000 2.294 325 V HA 0.294 4.415 4.120 0.001 0.000 0.272 325 V C 0.312 176.554 176.094 0.247 0.000 1.027 325 V CA -0.410 61.997 62.300 0.179 0.000 0.823 325 V CB 0.871 32.767 31.823 0.122 0.000 1.030 325 V HN 0.823 nan 8.190 nan 0.000 0.457 326 K N 4.097 124.590 120.400 0.155 0.000 2.276 326 K HA 0.581 4.902 4.320 0.001 0.000 0.283 326 K C -1.115 175.504 176.600 0.032 0.000 1.044 326 K CA -0.249 56.061 56.287 0.038 0.000 0.944 326 K CB 1.100 33.589 32.500 -0.019 0.000 1.012 326 K HN 0.485 nan 8.250 nan 0.000 0.472 327 V N 4.463 124.394 119.914 0.028 0.000 2.509 327 V HA 0.380 4.501 4.120 0.001 0.000 0.289 327 V C 0.603 176.693 176.094 -0.008 0.000 1.026 327 V CA -0.148 62.185 62.300 0.055 0.000 0.872 327 V CB 0.531 32.454 31.823 0.167 0.000 1.017 327 V HN 1.184 nan 8.190 nan 0.000 0.436 328 G N 4.382 113.157 108.800 -0.042 0.000 2.565 328 G HA2 -0.261 3.700 3.960 0.001 0.000 0.295 328 G HA3 -0.261 3.700 3.960 0.001 0.000 0.295 328 G C 0.380 175.202 174.900 -0.130 0.000 1.165 328 G CA 0.791 45.856 45.100 -0.059 0.000 0.977 328 G HN 0.586 nan 8.290 nan 0.000 0.546 329 D N 1.685 122.001 120.400 -0.140 0.000 2.389 329 D HA 0.193 4.833 4.640 0.001 0.000 0.206 329 D C 0.099 176.191 176.300 -0.347 0.000 1.055 329 D CA 0.297 54.174 54.000 -0.205 0.000 0.856 329 D CB 0.098 40.840 40.800 -0.095 0.000 0.957 329 D HN 0.351 nan 8.370 nan 0.000 0.509 330 D N 0.159 120.388 120.400 -0.285 0.000 2.339 330 D HA 0.159 4.800 4.640 0.001 0.000 0.245 330 D C -0.382 175.639 176.300 -0.466 0.000 1.115 330 D CA 0.228 54.037 54.000 -0.317 0.000 0.917 330 D CB 0.638 41.280 40.800 -0.263 0.000 1.192 330 D HN 0.011 nan 8.370 nan 0.000 0.428 331 Y N 0.483 120.634 120.300 -0.249 0.000 2.376 331 Y HA 0.364 4.915 4.550 0.002 0.000 0.340 331 Y C -0.689 175.031 175.900 -0.299 0.000 0.965 331 Y CA -0.969 57.046 58.100 -0.142 0.000 1.078 331 Y CB 1.256 39.690 38.460 -0.045 0.000 1.193 331 Y HN 0.219 nan 8.280 nan 0.000 0.452 332 Y N 1.105 121.509 120.300 0.173 0.000 2.345 332 Y HA 0.310 4.861 4.550 0.002 0.000 0.331 332 Y C 0.230 176.193 175.900 0.105 0.000 0.959 332 Y CA -1.471 56.696 58.100 0.113 0.000 1.204 332 Y CB 1.451 39.953 38.460 0.071 0.000 1.135 332 Y HN 0.580 nan 8.280 nan 0.000 0.477 333 S N 1.869 117.687 115.700 0.196 0.000 2.563 333 S HA 0.506 4.976 4.470 0.001 0.000 0.294 333 S C 0.147 174.829 174.600 0.136 0.000 1.279 333 S CA -0.320 57.963 58.200 0.138 0.000 1.069 333 S CB 0.555 63.812 63.200 0.096 0.000 0.828 333 S HN 0.791 nan 8.310 nan 0.000 0.497 334 A N 3.048 125.932 122.820 0.107 0.000 2.435 334 A HA 0.893 5.214 4.320 0.001 0.000 0.296 334 A C -0.113 177.506 177.584 0.058 0.000 1.147 334 A CA -0.916 51.171 52.037 0.083 0.000 0.775 334 A CB 1.695 20.744 19.000 0.082 0.000 1.340 334 A HN 0.801 nan 8.150 nan 0.000 0.427 335 T N 0.923 115.504 114.554 0.045 0.000 2.900 335 T HA 0.494 4.845 4.350 0.001 0.000 0.295 335 T C -0.922 173.793 174.700 0.026 0.000 1.044 335 T CA -0.408 61.712 62.100 0.034 0.000 0.995 335 T CB 1.577 70.463 68.868 0.031 0.000 1.072 335 T HN 0.654 nan 8.240 nan 0.000 0.473 336 Q N 2.718 122.531 119.800 0.021 0.000 2.347 336 Q HA 0.341 4.682 4.340 0.001 0.000 0.262 336 Q C -0.425 175.584 176.000 0.014 0.000 0.980 336 Q CA -0.466 55.346 55.803 0.015 0.000 0.867 336 Q CB 0.666 29.411 28.738 0.013 0.000 1.242 336 Q HN 0.661 nan 8.270 nan 0.000 0.453 337 N N 1.761 120.469 118.700 0.013 0.000 2.322 337 N HA -0.001 4.739 4.740 0.001 0.000 0.270 337 N C 0.618 176.135 175.510 0.012 0.000 1.286 337 N CA -0.540 52.517 53.050 0.013 0.000 0.948 337 N CB 0.572 39.066 38.487 0.012 0.000 1.164 337 N HN 0.527 nan 8.380 nan 0.000 0.551 338 K N 0.672 121.080 120.400 0.013 0.000 2.015 338 K HA -0.233 4.087 4.320 0.001 0.000 0.216 338 K C 0.893 177.502 176.600 0.016 0.000 1.052 338 K CA 1.897 58.192 56.287 0.013 0.000 0.937 338 K CB -0.986 31.521 32.500 0.013 0.000 0.719 338 K HN 0.674 nan 8.250 nan 0.000 0.446 339 D N -0.756 119.654 120.400 0.016 0.000 2.378 339 D HA 0.069 4.710 4.640 0.001 0.000 0.227 339 D C 1.185 177.498 176.300 0.021 0.000 1.012 339 D CA 0.837 54.850 54.000 0.022 0.000 0.905 339 D CB -0.250 40.562 40.800 0.021 0.000 0.895 339 D HN 0.517 nan 8.370 nan 0.000 0.532 340 G N 0.025 108.834 108.800 0.014 0.000 2.175 340 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 340 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 340 G C 0.464 175.364 174.900 -0.001 0.000 0.982 340 G CA 0.411 45.515 45.100 0.007 0.000 0.641 340 G HN 0.811 nan 8.290 nan 0.000 0.527 341 S N -0.112 115.589 115.700 0.002 0.000 2.608 341 S HA 0.691 5.162 4.470 0.001 0.000 0.261 341 S C 0.311 174.912 174.600 0.002 0.000 1.314 341 S CA 0.102 58.301 58.200 -0.003 0.000 0.992 341 S CB 1.877 65.078 63.200 0.001 0.000 0.935 341 S HN 1.742 nan 8.310 nan 0.000 0.564 342 I N -0.552 120.018 120.570 0.001 0.000 2.608 342 I HA 0.741 4.912 4.170 0.001 0.000 0.295 342 I C -1.005 175.118 176.117 0.009 0.000 1.049 342 I CA -0.697 60.608 61.300 0.008 0.000 1.063 342 I CB 2.278 40.285 38.000 0.011 0.000 1.248 342 I HN 0.815 nan 8.210 nan 0.000 0.424 343 S N 6.446 122.156 115.700 0.016 0.000 2.536 343 S HA 0.641 5.111 4.470 0.001 0.000 0.287 343 S C -0.487 174.130 174.600 0.029 0.000 1.101 343 S CA -0.854 57.355 58.200 0.016 0.000 0.950 343 S CB 1.623 64.832 63.200 0.015 0.000 1.056 343 S HN 0.635 nan 8.310 nan 0.000 0.481 344 I N 2.553 123.138 120.570 0.025 0.000 2.575 344 I HA 0.147 4.318 4.170 0.001 0.000 0.285 344 I C 0.009 176.163 176.117 0.063 0.000 1.085 344 I CA -0.640 60.691 61.300 0.051 0.000 1.403 344 I CB 0.349 38.358 38.000 0.016 0.000 1.409 344 I HN 0.594 nan 8.210 nan 0.000 0.557 345 N N 3.982 122.735 118.700 0.088 0.000 2.492 345 N HA 0.176 4.917 4.740 0.001 0.000 0.262 345 N C -0.113 175.453 175.510 0.094 0.000 1.202 345 N CA -0.006 53.094 53.050 0.083 0.000 0.926 345 N CB 0.841 39.379 38.487 0.084 0.000 1.078 345 N HN 0.663 nan 8.380 nan 0.000 0.454 346 T N -3.335 111.269 114.554 0.083 0.000 2.916 346 T HA 0.545 4.895 4.350 0.001 0.000 0.292 346 T C 0.906 175.669 174.700 0.104 0.000 1.064 346 T CA -0.680 61.479 62.100 0.098 0.000 1.011 346 T CB 1.453 70.368 68.868 0.079 0.000 1.152 346 T HN 0.450 nan 8.240 nan 0.000 0.510 347 T N -2.378 112.260 114.554 0.140 0.000 2.990 347 T HA 0.327 4.678 4.350 0.001 0.000 0.249 347 T C 0.194 174.991 174.700 0.161 0.000 1.039 347 T CA -0.232 61.954 62.100 0.144 0.000 1.036 347 T CB -0.379 68.575 68.868 0.143 0.000 0.994 347 T HN 0.855 nan 8.240 nan 0.000 0.489 348 K N 1.452 121.964 120.400 0.187 0.000 6.490 348 K HA -0.121 4.200 4.320 0.001 0.000 0.811 348 K C -1.095 175.648 176.600 0.239 0.000 2.112 348 K CA 0.511 56.880 56.287 0.138 0.000 1.664 348 K CB -1.772 30.776 32.500 0.079 0.000 2.161 348 K HN 0.845 nan 8.250 nan 0.000 0.289 349 Y N -0.426 119.929 120.300 0.091 0.000 2.588 349 Y HA 0.763 5.314 4.550 0.002 0.000 0.343 349 Y C -0.369 175.609 175.900 0.129 0.000 1.065 349 Y CA -0.927 57.254 58.100 0.135 0.000 1.038 349 Y CB 1.471 40.079 38.460 0.247 0.000 1.297 349 Y HN 0.228 nan 8.280 nan 0.000 0.467 350 T N 2.181 116.913 114.554 0.296 0.000 2.875 350 T HA 0.672 5.023 4.350 0.001 0.000 0.284 350 T C 0.419 175.317 174.700 0.331 0.000 0.995 350 T CA 0.160 62.361 62.100 0.168 0.000 1.060 350 T CB 1.013 69.927 68.868 0.077 0.000 0.967 350 T HN 1.689 nan 8.240 nan 0.000 0.476 351 A N 1.990 124.927 122.820 0.194 0.000 6.343 351 A HA -0.128 4.193 4.320 0.001 0.000 0.266 351 A C 0.786 178.601 177.584 0.384 0.000 2.062 351 A CA 1.556 53.734 52.037 0.235 0.000 0.719 351 A CB -1.552 17.572 19.000 0.207 0.000 1.093 351 A HN 1.167 nan 8.150 nan 0.000 0.380 352 D N -3.925 116.648 120.400 0.288 0.000 1.422 352 D HA 0.054 4.694 4.640 0.001 0.000 0.858 352 D C -0.197 176.184 176.300 0.135 0.000 0.332 352 D CA 0.652 54.752 54.000 0.167 0.000 1.358 352 D CB -0.195 40.645 40.800 0.068 0.000 1.120 352 D HN 0.618 nan 8.370 nan 0.000 0.376 353 D N 0.116 120.581 120.400 0.108 0.000 3.484 353 D HA 0.478 5.119 4.640 0.001 0.000 0.315 353 D C -0.154 176.185 176.300 0.065 0.000 1.516 353 D CA 0.501 54.548 54.000 0.078 0.000 0.755 353 D CB 0.948 41.780 40.800 0.053 0.000 1.306 353 D HN 0.501 nan 8.370 nan 0.000 0.615 354 G N 2.217 111.064 108.800 0.079 0.000 3.039 354 G HA2 0.252 4.213 3.960 0.001 0.000 0.686 354 G HA3 0.252 4.213 3.960 0.001 0.000 0.686 354 G C 0.043 174.968 174.900 0.041 0.000 1.066 354 G CA 0.159 45.293 45.100 0.056 0.000 0.774 354 G HN 0.935 nan 8.290 nan 0.000 0.591 355 T N -2.416 112.156 114.554 0.031 0.000 0.541 355 T HA 0.269 4.620 4.350 0.001 0.000 0.774 355 T C 0.344 175.025 174.700 -0.031 0.000 0.992 355 T CA 0.822 62.922 62.100 0.000 0.000 4.077 355 T CB -1.113 67.747 68.868 -0.013 0.000 2.303 355 T HN 2.598 nan 8.240 nan 0.000 0.398 356 S N 1.437 117.099 115.700 -0.063 0.000 2.562 356 S HA 0.612 5.082 4.470 0.001 0.000 0.281 356 S C -0.057 174.413 174.600 -0.217 0.000 1.333 356 S CA 0.256 58.378 58.200 -0.130 0.000 1.052 356 S CB 0.015 63.160 63.200 -0.090 0.000 0.884 356 S HN 0.852 nan 8.310 nan 0.000 0.506 357 K N 1.234 121.371 120.400 -0.439 0.000 2.428 357 K HA 0.626 4.947 4.320 0.001 0.000 0.279 357 K C -1.427 174.820 176.600 -0.587 0.000 1.041 357 K CA -0.868 55.119 56.287 -0.500 0.000 0.887 357 K CB 2.055 34.234 32.500 -0.534 0.000 1.535 357 K HN 0.534 nan 8.250 nan 0.000 0.417 358 T N 0.119 114.500 114.554 -0.288 0.000 2.982 358 T HA 0.702 5.053 4.350 0.001 0.000 0.321 358 T C -1.823 172.974 174.700 0.161 0.000 1.229 358 T CA -0.659 61.425 62.100 -0.027 0.000 1.044 358 T CB 1.752 70.611 68.868 -0.015 0.000 1.184 358 T HN 0.647 nan 8.240 nan 0.000 0.477 359 A N 2.424 125.403 122.820 0.265 0.000 2.469 359 A HA 0.924 5.245 4.320 0.001 0.000 0.299 359 A C -1.349 176.336 177.584 0.169 0.000 1.098 359 A CA -0.746 51.420 52.037 0.216 0.000 0.737 359 A CB 1.124 20.268 19.000 0.240 0.000 1.312 359 A HN 0.760 nan 8.150 nan 0.000 0.414 360 L N 1.549 122.868 121.223 0.161 0.000 2.312 360 L HA 0.308 4.649 4.340 0.001 0.000 0.281 360 L C -0.482 176.528 176.870 0.234 0.000 1.070 360 L CA -0.959 53.992 54.840 0.184 0.000 0.805 360 L CB 0.953 43.109 42.059 0.162 0.000 1.174 360 L HN 0.602 nan 8.230 nan 0.000 0.434 361 N N 3.384 122.209 118.700 0.209 0.000 2.405 361 N HA 0.127 4.868 4.740 0.001 0.000 0.260 361 N C -0.348 175.260 175.510 0.163 0.000 1.152 361 N CA 0.109 53.256 53.050 0.163 0.000 0.948 361 N CB 0.821 39.383 38.487 0.124 0.000 1.111 361 N HN 0.488 nan 8.380 nan 0.000 0.485 362 K N 2.133 122.565 120.400 0.053 0.000 2.106 362 K HA 0.447 4.768 4.320 0.001 0.000 0.246 362 K C -0.668 175.909 176.600 -0.038 0.000 0.987 362 K CA -0.649 55.563 56.287 -0.125 0.000 0.904 362 K CB 0.893 33.247 32.500 -0.243 0.000 1.071 362 K HN 0.358 nan 8.250 nan 0.000 0.453 363 L N 2.712 123.919 121.223 -0.027 0.000 2.262 363 L HA 0.407 4.748 4.340 0.001 0.000 0.288 363 L C 0.457 177.340 176.870 0.023 0.000 1.035 363 L CA -0.263 54.589 54.840 0.020 0.000 0.820 363 L CB 1.281 43.377 42.059 0.061 0.000 1.204 363 L HN 0.982 nan 8.230 nan 0.000 0.424 364 G N 1.263 110.065 108.800 0.003 0.000 3.159 364 G HA2 0.663 4.623 3.960 0.001 0.000 0.150 364 G HA3 0.663 4.623 3.960 0.001 0.000 0.150 364 G C -0.107 174.792 174.900 -0.002 0.000 1.193 364 G CA 0.046 45.151 45.100 0.008 0.000 1.177 364 G HN 0.902 nan 8.290 nan 0.000 0.635 365 G N -1.200 107.598 108.800 -0.004 0.000 2.782 365 G HA2 0.320 4.280 3.960 0.001 0.000 0.228 365 G HA3 0.320 4.280 3.960 0.001 0.000 0.228 365 G C 1.165 176.067 174.900 0.003 0.000 1.372 365 G CA 0.911 46.008 45.100 -0.005 0.000 0.862 365 G HN 1.945 nan 8.290 nan 0.000 0.547 366 A N -0.721 122.100 122.820 0.003 0.000 2.070 366 A HA 0.141 4.462 4.320 0.001 0.000 0.220 366 A C 1.893 179.490 177.584 0.023 0.000 1.159 366 A CA 2.540 54.582 52.037 0.007 0.000 0.656 366 A CB -0.371 18.631 19.000 0.002 0.000 0.800 366 A HN 1.432 nan 8.150 nan 0.000 0.453 367 D N -3.668 116.754 120.400 0.037 0.000 2.407 367 D HA 0.300 4.941 4.640 0.001 0.000 0.208 367 D C 1.183 177.557 176.300 0.122 0.000 1.083 367 D CA 0.889 54.953 54.000 0.105 0.000 0.844 367 D CB -0.420 40.471 40.800 0.151 0.000 0.967 367 D HN 0.685 nan 8.370 nan 0.000 0.506 368 G N 1.639 110.467 108.800 0.048 0.000 2.199 368 G HA2 -0.361 3.600 3.960 0.001 0.000 0.254 368 G HA3 -0.361 3.600 3.960 0.001 0.000 0.254 368 G C 0.770 175.659 174.900 -0.018 0.000 0.982 368 G CA 0.580 45.714 45.100 0.056 0.000 0.632 368 G HN 0.625 nan 8.290 nan 0.000 0.529 369 K N -0.303 119.986 120.400 -0.185 0.000 2.536 369 K HA 0.440 4.761 4.320 0.001 0.000 0.203 369 K C 0.019 176.485 176.600 -0.224 0.000 1.063 369 K CA 0.059 56.125 56.287 -0.369 0.000 1.063 369 K CB 0.604 32.405 32.500 -1.165 0.000 0.843 369 K HN 0.143 nan 8.250 nan 0.000 0.521 370 T N 2.123 116.609 114.554 -0.114 0.000 2.806 370 T HA 0.135 4.486 4.350 0.001 0.000 0.290 370 T C -0.528 174.154 174.700 -0.030 0.000 0.966 370 T CA -0.402 61.658 62.100 -0.066 0.000 1.060 370 T CB 1.335 70.180 68.868 -0.038 0.000 0.927 370 T HN 0.164 nan 8.240 nan 0.000 0.485 371 E N 2.536 122.728 120.200 -0.014 0.000 2.220 371 E HA 0.277 4.628 4.350 0.001 0.000 0.272 371 E C 0.375 176.991 176.600 0.026 0.000 1.099 371 E CA -0.398 56.010 56.400 0.014 0.000 0.907 371 E CB 0.396 30.113 29.700 0.028 0.000 1.022 371 E HN 0.458 nan 8.360 nan 0.000 0.428 372 V N 0.783 120.713 119.914 0.027 0.000 3.234 372 V HA 0.749 4.870 4.120 0.001 0.000 0.317 372 V C -0.158 175.972 176.094 0.059 0.000 1.147 372 V CA -0.830 61.493 62.300 0.037 0.000 1.037 372 V CB 1.997 33.827 31.823 0.012 0.000 1.148 372 V HN 0.340 nan 8.190 nan 0.000 0.455 373 V N 0.187 120.147 119.914 0.076 0.000 2.924 373 V HA 0.546 4.667 4.120 0.001 0.000 0.300 373 V C -0.597 175.552 176.094 0.092 0.000 1.227 373 V CA 0.010 62.368 62.300 0.097 0.000 0.954 373 V CB 2.471 34.361 31.823 0.110 0.000 1.055 373 V HN 1.219 nan 8.190 nan 0.000 0.429 374 S N 6.266 122.010 115.700 0.074 0.000 2.420 374 S HA 0.721 5.192 4.470 0.001 0.000 0.313 374 S C -0.728 173.900 174.600 0.046 0.000 1.079 374 S CA -0.410 57.813 58.200 0.039 0.000 1.104 374 S CB 0.030 63.245 63.200 0.025 0.000 0.969 374 S HN 0.480 nan 8.310 nan 0.000 0.471 375 I N 4.484 125.075 120.570 0.034 0.000 2.465 375 I HA 0.540 4.711 4.170 0.001 0.000 0.291 375 I C 1.052 177.147 176.117 -0.037 0.000 1.014 375 I CA -0.541 60.734 61.300 -0.042 0.000 1.093 375 I CB 1.520 39.335 38.000 -0.310 0.000 1.267 375 I HN 0.882 nan 8.210 nan 0.000 0.431 376 G N 4.511 113.287 108.800 -0.040 0.000 2.583 376 G HA2 -0.271 3.689 3.960 0.001 0.000 0.292 376 G HA3 -0.271 3.689 3.960 0.001 0.000 0.292 376 G C 0.719 175.603 174.900 -0.027 0.000 1.203 376 G CA 0.222 45.303 45.100 -0.031 0.000 0.987 376 G HN 1.049 nan 8.290 nan 0.000 0.554 377 G N 0.112 108.891 108.800 -0.036 0.000 3.523 377 G HA2 0.529 4.490 3.960 0.001 0.000 0.270 377 G HA3 0.529 4.490 3.960 0.001 0.000 0.270 377 G C 0.489 175.333 174.900 -0.093 0.000 1.134 377 G CA 0.883 45.955 45.100 -0.047 0.000 0.825 377 G HN 0.646 nan 8.290 nan 0.000 0.534 378 K N -0.614 119.699 120.400 -0.144 0.000 2.313 378 K HA 0.670 4.991 4.320 0.001 0.000 0.235 378 K C -0.895 175.502 176.600 -0.339 0.000 1.035 378 K CA -0.697 55.397 56.287 -0.321 0.000 0.868 378 K CB 1.930 34.074 32.500 -0.593 0.000 1.232 378 K HN -0.008 nan 8.250 nan 0.000 0.459 379 T N 0.834 115.105 114.554 -0.471 0.000 3.089 379 T HA 0.409 4.760 4.350 0.001 0.000 0.340 379 T C -1.371 173.146 174.700 -0.305 0.000 1.008 379 T CA -0.619 61.320 62.100 -0.268 0.000 1.096 379 T CB -0.219 68.572 68.868 -0.129 0.000 1.024 379 T HN 0.381 nan 8.240 nan 0.000 0.477 380 Y N 2.237 122.515 120.300 -0.037 0.000 2.480 380 Y HA 0.739 5.289 4.550 0.000 0.000 0.323 380 Y C 1.143 177.028 175.900 -0.024 0.000 1.267 380 Y CA -1.106 56.975 58.100 -0.031 0.000 1.336 380 Y CB 0.730 39.171 38.460 -0.032 0.000 1.361 380 Y HN 0.786 nan 8.280 nan 0.000 0.518 381 A N 0.270 123.188 122.820 0.164 0.000 2.366 381 A HA 0.517 4.838 4.320 0.001 0.000 0.249 381 A C 1.093 178.728 177.584 0.084 0.000 1.084 381 A CA 0.110 52.197 52.037 0.083 0.000 0.794 381 A CB -0.077 18.954 19.000 0.052 0.000 1.034 381 A HN 0.972 nan 8.150 nan 0.000 0.491 382 A N 0.795 123.652 122.820 0.061 0.000 1.970 382 A HA 0.036 4.356 4.320 0.001 0.000 0.216 382 A C 2.345 179.955 177.584 0.044 0.000 1.170 382 A CA 1.801 53.875 52.037 0.060 0.000 0.645 382 A CB -1.067 17.971 19.000 0.063 0.000 0.816 382 A HN 1.544 nan 8.150 nan 0.000 0.447 383 S N 0.446 116.165 115.700 0.032 0.000 2.370 383 S HA -0.215 4.255 4.470 0.001 0.000 0.226 383 S C 1.880 176.487 174.600 0.013 0.000 1.033 383 S CA 1.472 59.685 58.200 0.022 0.000 1.011 383 S CB -0.289 62.920 63.200 0.015 0.000 0.852 383 S HN 0.467 nan 8.310 nan 0.000 0.457 384 K N 2.089 122.490 120.400 0.001 0.000 2.007 384 K HA 0.245 4.566 4.320 0.001 0.000 0.206 384 K C 2.579 179.129 176.600 -0.083 0.000 1.047 384 K CA 1.246 57.510 56.287 -0.039 0.000 0.937 384 K CB -1.167 31.302 32.500 -0.050 0.000 0.718 384 K HN 0.482 nan 8.250 nan 0.000 0.438 385 A N 1.752 124.520 122.820 -0.086 0.000 2.076 385 A HA -0.124 4.197 4.320 0.001 0.000 0.220 385 A C 0.997 178.609 177.584 0.047 0.000 1.160 385 A CA 0.653 52.631 52.037 -0.098 0.000 0.653 385 A CB -0.250 18.694 19.000 -0.094 0.000 0.801 385 A HN 0.181 nan 8.150 nan 0.000 0.455 386 E N -0.170 120.069 120.200 0.066 0.000 2.417 386 E HA 0.263 4.614 4.350 0.001 0.000 0.261 386 E C 1.172 177.835 176.600 0.105 0.000 1.000 386 E CA 0.930 57.392 56.400 0.103 0.000 0.919 386 E CB 0.246 29.988 29.700 0.070 0.000 0.955 386 E HN 0.658 nan 8.360 nan 0.000 0.455 387 G N 3.795 112.676 108.800 0.135 0.000 2.203 387 G HA2 -0.291 3.670 3.960 0.001 0.000 0.263 387 G HA3 -0.291 3.670 3.960 0.001 0.000 0.263 387 G C 0.340 175.276 174.900 0.060 0.000 1.012 387 G CA 0.838 45.994 45.100 0.092 0.000 0.749 387 G HN 0.733 nan 8.290 nan 0.000 0.512 388 H N 0.302 119.369 119.070 -0.006 0.000 2.525 388 H HA 0.452 5.008 4.556 0.001 0.000 0.339 388 H C -0.495 174.739 175.328 -0.157 0.000 1.109 388 H CA -0.373 55.556 56.048 -0.198 0.000 1.352 388 H CB 1.159 30.636 29.762 -0.476 0.000 1.461 388 H HN 0.149 nan 8.280 nan 0.000 0.533 389 N N 4.332 122.587 118.700 -0.741 0.000 2.446 389 N HA 0.052 4.792 4.740 0.001 0.000 0.265 389 N C -0.384 174.905 175.510 -0.368 0.000 0.975 389 N CA -0.362 52.501 53.050 -0.311 0.000 0.928 389 N CB 0.215 38.561 38.487 -0.236 0.000 1.160 389 N HN 0.415 nan 8.380 nan 0.000 0.495 390 F N 1.909 121.924 119.950 0.108 0.000 2.765 390 F HA 0.227 4.756 4.527 0.002 0.000 0.302 390 F C 2.095 177.941 175.800 0.077 0.000 1.111 390 F CA 0.047 58.130 58.000 0.138 0.000 1.359 390 F CB 0.301 39.380 39.000 0.132 0.000 1.097 390 F HN 0.470 nan 8.300 nan 0.000 0.577 391 K N 0.994 121.503 120.400 0.182 0.000 2.108 391 K HA 0.107 4.428 4.320 0.001 0.000 0.204 391 K C 2.209 178.837 176.600 0.047 0.000 1.036 391 K CA 1.056 57.410 56.287 0.110 0.000 0.965 391 K CB -0.298 32.254 32.500 0.088 0.000 0.804 391 K HN 0.093 nan 8.250 nan 0.000 0.454 392 A N 0.785 123.602 122.820 -0.006 0.000 2.066 392 A HA -0.049 4.272 4.320 0.001 0.000 0.218 392 A C 0.409 177.957 177.584 -0.060 0.000 1.157 392 A CA 0.885 52.898 52.037 -0.041 0.000 0.670 392 A CB -0.032 18.925 19.000 -0.072 0.000 0.804 392 A HN 0.527 nan 8.150 nan 0.000 0.453 393 Q N -0.693 119.056 119.800 -0.085 0.000 3.761 393 Q HA 0.189 4.530 4.340 0.001 0.000 0.206 393 Q C -2.677 173.348 176.000 0.041 0.000 0.900 393 Q CA -1.680 54.085 55.803 -0.063 0.000 0.737 393 Q CB 2.382 31.017 28.738 -0.171 0.000 1.454 393 Q HN 0.354 nan 8.270 nan 0.000 0.448 394 P HA -0.046 nan 4.420 nan 0.000 0.338 394 P C -0.773 176.625 177.300 0.164 0.000 1.417 394 P CA 0.138 63.354 63.100 0.194 0.000 0.868 394 P CB -0.109 31.691 31.700 0.167 0.000 2.131 395 D N -1.444 119.052 120.400 0.160 0.000 4.755 395 D HA -0.061 4.580 4.640 0.001 0.000 0.197 395 D C -0.671 175.704 176.300 0.126 0.000 1.031 395 D CA 0.485 54.562 54.000 0.128 0.000 1.058 395 D CB -1.310 39.541 40.800 0.085 0.000 0.992 395 D HN 0.338 nan 8.370 nan 0.000 0.549 396 L N 1.207 122.532 121.223 0.170 0.000 2.582 396 L HA 0.763 5.104 4.340 0.001 0.000 0.257 396 L C -1.287 175.697 176.870 0.190 0.000 0.974 396 L CA -0.612 54.332 54.840 0.174 0.000 0.851 396 L CB 1.898 44.054 42.059 0.163 0.000 1.424 396 L HN 0.766 nan 8.230 nan 0.000 0.412 397 A N 2.412 125.310 122.820 0.130 0.000 2.354 397 A HA 0.615 4.935 4.320 0.001 0.000 0.269 397 A C 0.157 177.780 177.584 0.064 0.000 1.109 397 A CA -0.345 51.730 52.037 0.065 0.000 0.800 397 A CB 0.075 19.098 19.000 0.038 0.000 1.045 397 A HN 0.822 nan 8.150 nan 0.000 0.489 398 E N 0.494 120.634 120.200 -0.100 0.000 3.136 398 E HA 0.396 4.747 4.350 0.001 0.000 0.271 398 E C 0.572 177.137 176.600 -0.057 0.000 1.454 398 E CA -0.016 56.241 56.400 -0.239 0.000 1.194 398 E CB 0.359 29.880 29.700 -0.299 0.000 1.175 398 E HN 0.806 nan 8.360 nan 0.000 0.726 399 A N 0.241 123.025 122.820 -0.059 0.000 2.351 399 A HA 0.471 4.792 4.320 0.001 0.000 0.257 399 A C -0.171 177.400 177.584 -0.022 0.000 1.087 399 A CA -0.038 51.994 52.037 -0.008 0.000 0.798 399 A CB 0.360 19.360 19.000 -0.000 0.000 1.033 399 A HN 0.547 nan 8.150 nan 0.000 0.488 400 A N 0.487 123.302 122.820 -0.008 0.000 2.520 400 A HA 0.464 4.785 4.320 0.001 0.000 0.245 400 A C 1.194 178.770 177.584 -0.014 0.000 1.072 400 A CA 0.441 52.472 52.037 -0.011 0.000 0.761 400 A CB -0.128 18.869 19.000 -0.004 0.000 1.004 400 A HN 1.887 nan 8.150 nan 0.000 0.499 401 A N 2.237 125.046 122.820 -0.017 0.000 2.014 401 A HA 0.432 4.753 4.320 0.001 0.000 0.210 401 A C 1.228 178.806 177.584 -0.009 0.000 1.188 401 A CA 1.654 53.681 52.037 -0.016 0.000 0.731 401 A CB -0.174 18.813 19.000 -0.022 0.000 0.858 401 A HN 1.350 nan 8.150 nan 0.000 0.464 402 T N -4.308 110.241 114.554 -0.010 0.000 2.696 402 T HA 0.496 4.847 4.350 0.001 0.000 0.291 402 T C -0.470 174.224 174.700 -0.010 0.000 1.095 402 T CA -0.364 61.731 62.100 -0.009 0.000 1.026 402 T CB 0.821 69.683 68.868 -0.009 0.000 1.390 402 T HN -0.056 nan 8.240 nan 0.000 0.513 403 T N 2.481 117.028 114.554 -0.012 0.000 2.884 403 T HA 0.409 4.760 4.350 0.001 0.000 0.298 403 T C 0.200 174.893 174.700 -0.011 0.000 0.998 403 T CA -0.279 61.814 62.100 -0.013 0.000 1.124 403 T CB 0.454 69.311 68.868 -0.017 0.000 0.931 403 T HN 0.700 nan 8.240 nan 0.000 0.531 404 T N 4.478 119.026 114.554 -0.009 0.000 2.853 404 T HA 0.084 4.435 4.350 0.001 0.000 0.298 404 T C 0.555 175.250 174.700 -0.008 0.000 0.978 404 T CA -0.150 61.945 62.100 -0.008 0.000 1.152 404 T CB 0.203 69.067 68.868 -0.006 0.000 0.914 404 T HN 0.509 nan 8.240 nan 0.000 0.539 405 E N 2.859 123.054 120.200 -0.008 0.000 2.313 405 E HA 0.159 4.510 4.350 0.001 0.000 0.276 405 E C 0.123 176.719 176.600 -0.006 0.000 1.031 405 E CA -0.586 55.810 56.400 -0.007 0.000 0.857 405 E CB 0.307 30.003 29.700 -0.007 0.000 1.040 405 E HN 0.615 nan 8.360 nan 0.000 0.408 406 N N 2.333 121.029 118.700 -0.006 0.000 2.667 406 N HA -0.163 4.578 4.740 0.001 0.000 0.263 406 N C -2.098 173.410 175.510 -0.004 0.000 1.038 406 N CA 0.060 53.106 53.050 -0.005 0.000 0.749 406 N CB -0.506 37.979 38.487 -0.004 0.000 0.892 406 N HN 0.476 nan 8.380 nan 0.000 0.546 407 P HA -0.156 nan 4.420 nan 0.000 0.219 407 P C 1.344 178.642 177.300 -0.003 0.000 1.150 407 P CA 0.886 63.983 63.100 -0.004 0.000 0.814 407 P CB 0.276 31.973 31.700 -0.005 0.000 0.787 408 L N -0.918 120.303 121.223 -0.003 0.000 2.131 408 L HA -0.168 4.173 4.340 0.001 0.000 0.210 408 L C 2.868 179.736 176.870 -0.002 0.000 1.092 408 L CA 1.420 56.258 54.840 -0.003 0.000 0.759 408 L CB -0.924 41.133 42.059 -0.003 0.000 0.903 408 L HN -0.035 nan 8.230 nan 0.000 0.435 409 Q N 0.227 120.026 119.800 -0.002 0.000 2.046 409 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 409 Q C 2.204 178.203 176.000 -0.001 0.000 0.975 409 Q CA 1.534 57.336 55.803 -0.002 0.000 0.836 409 Q CB -0.008 28.728 28.738 -0.002 0.000 0.896 409 Q HN 0.331 nan 8.270 nan 0.000 0.428 410 K N -0.185 120.214 120.400 -0.001 0.000 2.097 410 K HA -0.077 4.244 4.320 0.001 0.000 0.205 410 K C 1.943 178.543 176.600 0.000 0.000 1.050 410 K CA 1.124 57.410 56.287 -0.000 0.000 0.938 410 K CB -0.098 32.401 32.500 -0.001 0.000 0.718 410 K HN 0.225 nan 8.250 nan 0.000 0.442 411 I N 1.207 121.777 120.570 -0.000 0.000 2.353 411 I HA -0.217 3.954 4.170 0.001 0.000 0.248 411 I C 1.567 177.684 176.117 0.001 0.000 1.119 411 I CA 0.998 62.299 61.300 0.000 0.000 1.417 411 I CB -0.169 37.831 38.000 -0.000 0.000 1.078 411 I HN 0.079 nan 8.210 nan 0.000 0.421 412 D N 1.131 121.531 120.400 0.000 0.000 2.178 412 D HA -0.085 4.556 4.640 0.001 0.000 0.202 412 D C 2.236 178.537 176.300 0.001 0.000 0.974 412 D CA 1.302 55.302 54.000 0.000 0.000 0.841 412 D CB 0.029 40.829 40.800 -0.000 0.000 0.953 412 D HN 0.324 nan 8.370 nan 0.000 0.478 413 A N 0.816 123.637 122.820 0.001 0.000 1.968 413 A HA 0.071 4.392 4.320 0.001 0.000 0.217 413 A C 2.262 179.847 177.584 0.002 0.000 1.169 413 A CA 1.656 53.694 52.037 0.001 0.000 0.638 413 A CB -0.361 18.640 19.000 0.001 0.000 0.812 413 A HN 0.214 nan 8.150 nan 0.000 0.446 414 A N -0.308 122.513 122.820 0.002 0.000 1.929 414 A HA 0.082 4.403 4.320 0.001 0.000 0.216 414 A C 2.084 179.669 177.584 0.003 0.000 1.176 414 A CA 1.210 53.248 52.037 0.003 0.000 0.628 414 A CB -0.501 18.501 19.000 0.003 0.000 0.816 414 A HN 0.436 nan 8.150 nan 0.000 0.444 415 L N -0.804 120.420 121.223 0.002 0.000 2.141 415 L HA -0.153 4.188 4.340 0.001 0.000 0.209 415 L C 2.969 179.840 176.870 0.002 0.000 1.094 415 L CA 0.889 55.730 54.840 0.002 0.000 0.763 415 L CB -0.345 41.715 42.059 0.001 0.000 0.908 415 L HN 0.446 nan 8.230 nan 0.000 0.437 416 A N -0.806 122.015 122.820 0.002 0.000 1.930 416 A HA -0.178 4.142 4.320 0.001 0.000 0.215 416 A C 2.206 179.791 177.584 0.002 0.000 1.176 416 A CA 0.982 53.020 52.037 0.001 0.000 0.632 416 A CB -0.263 18.737 19.000 0.001 0.000 0.819 416 A HN 0.399 nan 8.150 nan 0.000 0.445 417 Q N -0.448 119.354 119.800 0.003 0.000 2.050 417 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 417 Q C 2.126 178.128 176.000 0.004 0.000 0.980 417 Q CA 1.727 57.532 55.803 0.003 0.000 0.840 417 Q CB -0.311 28.429 28.738 0.004 0.000 0.898 417 Q HN 0.462 nan 8.270 nan 0.000 0.424 418 V N 1.038 120.954 119.914 0.004 0.000 2.407 418 V HA -0.269 3.852 4.120 0.001 0.000 0.248 418 V C 1.351 177.447 176.094 0.003 0.000 1.055 418 V CA 2.134 64.436 62.300 0.004 0.000 1.049 418 V CB -0.439 31.387 31.823 0.004 0.000 0.662 418 V HN 0.347 nan 8.190 nan 0.000 0.455 419 D N -0.221 120.181 120.400 0.003 0.000 2.144 419 D HA -0.132 4.509 4.640 0.001 0.000 0.200 419 D C 2.306 178.607 176.300 0.002 0.000 0.978 419 D CA 1.663 55.664 54.000 0.002 0.000 0.833 419 D CB -0.051 40.750 40.800 0.001 0.000 0.961 419 D HN 0.610 nan 8.370 nan 0.000 0.470 420 T N -0.736 113.819 114.554 0.002 0.000 2.857 420 T HA -0.133 4.218 4.350 0.001 0.000 0.266 420 T C 1.877 176.578 174.700 0.002 0.000 1.048 420 T CA 0.402 62.503 62.100 0.001 0.000 1.139 420 T CB -0.368 68.500 68.868 0.001 0.000 0.874 420 T HN 0.035 nan 8.240 nan 0.000 0.455 421 L N 1.551 122.775 121.223 0.003 0.000 2.046 421 L HA 0.065 4.406 4.340 0.001 0.000 0.208 421 L C 2.623 179.496 176.870 0.004 0.000 1.077 421 L CA 1.529 56.372 54.840 0.004 0.000 0.747 421 L CB -0.714 41.349 42.059 0.005 0.000 0.896 421 L HN 0.115 nan 8.230 nan 0.000 0.432 422 R N -1.074 119.429 120.500 0.004 0.000 2.081 422 R HA -0.102 4.238 4.340 0.001 0.000 0.235 422 R C 2.248 178.550 176.300 0.003 0.000 1.131 422 R CA 1.495 57.597 56.100 0.003 0.000 0.960 422 R CB -0.508 29.793 30.300 0.003 0.000 0.856 422 R HN 0.378 nan 8.270 nan 0.000 0.436 423 S N 0.778 116.479 115.700 0.002 0.000 2.383 423 S HA -0.109 4.362 4.470 0.001 0.000 0.227 423 S C 1.215 175.816 174.600 0.001 0.000 1.026 423 S CA 1.269 59.469 58.200 0.001 0.000 0.981 423 S CB -0.162 63.037 63.200 -0.000 0.000 0.818 423 S HN 0.271 nan 8.310 nan 0.000 0.472 424 D N 1.625 122.026 120.400 0.001 0.000 2.117 424 D HA -0.017 4.624 4.640 0.001 0.000 0.197 424 D C 1.841 178.145 176.300 0.006 0.000 0.987 424 D CA 0.783 54.784 54.000 0.000 0.000 0.829 424 D CB -0.330 40.470 40.800 0.001 0.000 0.961 424 D HN 0.309 nan 8.370 nan 0.000 0.460 425 L N 0.353 121.583 121.223 0.011 0.000 2.093 425 L HA -0.065 4.276 4.340 0.001 0.000 0.208 425 L C 2.442 179.327 176.870 0.025 0.000 1.085 425 L CA 0.981 55.833 54.840 0.020 0.000 0.755 425 L CB -0.369 41.697 42.059 0.012 0.000 0.904 425 L HN -0.032 nan 8.230 nan 0.000 0.435 426 A N 0.076 122.904 122.820 0.015 0.000 1.969 426 A HA -0.070 4.251 4.320 0.001 0.000 0.218 426 A C 2.527 180.121 177.584 0.016 0.000 1.169 426 A CA 1.469 53.515 52.037 0.016 0.000 0.635 426 A CB -0.541 18.463 19.000 0.008 0.000 0.810 426 A HN 0.370 nan 8.150 nan 0.000 0.445 427 A N -0.838 121.986 122.820 0.007 0.000 1.930 427 A HA 0.026 4.346 4.320 0.001 0.000 0.217 427 A C 2.257 179.832 177.584 -0.014 0.000 1.175 427 A CA 1.611 53.645 52.037 -0.006 0.000 0.627 427 A CB -0.855 18.137 19.000 -0.014 0.000 0.815 427 A HN 0.617 nan 8.150 nan 0.000 0.443 428 V N -0.202 119.711 119.914 -0.000 0.000 2.548 428 V HA -0.235 3.886 4.120 0.001 0.000 0.249 428 V C 2.398 178.545 176.094 0.088 0.000 1.055 428 V CA 2.269 64.558 62.300 -0.018 0.000 1.065 428 V CB -0.535 31.303 31.823 0.025 0.000 0.681 428 V HN 0.682 nan 8.190 nan 0.000 0.462 429 Q N -0.341 119.546 119.800 0.145 0.000 2.084 429 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 429 Q C 2.230 178.314 176.000 0.140 0.000 0.978 429 Q CA 1.768 57.688 55.803 0.195 0.000 0.844 429 Q CB -0.295 28.496 28.738 0.088 0.000 0.898 429 Q HN 0.610 nan 8.270 nan 0.000 0.426 430 N N 0.749 119.484 118.700 0.058 0.000 2.149 430 N HA -0.153 4.588 4.740 0.001 0.000 0.188 430 N C 1.624 177.136 175.510 0.003 0.000 1.019 430 N CA 1.139 54.205 53.050 0.026 0.000 0.857 430 N CB 0.065 38.554 38.487 0.003 0.000 0.997 430 N HN 0.216 nan 8.380 nan 0.000 0.426 431 R N -0.764 119.702 120.500 -0.057 0.000 2.092 431 R HA -0.045 4.296 4.340 0.001 0.000 0.231 431 R C 2.202 178.421 176.300 -0.135 0.000 1.119 431 R CA 1.018 57.028 56.100 -0.149 0.000 0.970 431 R CB -0.350 29.781 30.300 -0.281 0.000 0.864 431 R HN 0.259 nan 8.270 nan 0.000 0.440 432 F N 1.251 121.189 119.950 -0.020 0.000 2.186 432 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 432 F C 2.181 177.972 175.800 -0.016 0.000 1.090 432 F CA 0.747 58.734 58.000 -0.021 0.000 1.307 432 F CB -0.137 38.844 39.000 -0.031 0.000 1.019 432 F HN 0.022 nan 8.300 nan 0.000 0.489 433 N N -0.157 118.641 118.700 0.164 0.000 2.166 433 N HA -0.143 4.598 4.740 0.001 0.000 0.186 433 N C 1.943 177.487 175.510 0.056 0.000 1.019 433 N CA 1.393 54.496 53.050 0.087 0.000 0.856 433 N CB -0.560 37.961 38.487 0.058 0.000 0.993 433 N HN 0.132 nan 8.380 nan 0.000 0.426 434 S N 0.760 116.481 115.700 0.036 0.000 2.383 434 S HA -0.002 4.469 4.470 0.001 0.000 0.227 434 S C 2.080 176.692 174.600 0.020 0.000 1.026 434 S CA 0.969 59.177 58.200 0.015 0.000 0.981 434 S CB -0.137 63.058 63.200 -0.008 0.000 0.818 434 S HN 0.485 nan 8.310 nan 0.000 0.472 435 A N 1.555 124.395 122.820 0.033 0.000 1.873 435 A HA -0.016 4.304 4.320 0.001 0.000 0.215 435 A C 2.030 179.645 177.584 0.052 0.000 1.186 435 A CA 1.154 53.216 52.037 0.043 0.000 0.616 435 A CB -0.745 18.298 19.000 0.070 0.000 0.823 435 A HN 0.474 nan 8.150 nan 0.000 0.442 436 I N -0.299 120.313 120.570 0.070 0.000 2.264 436 I HA -0.253 3.918 4.170 0.001 0.000 0.248 436 I C 2.526 178.663 176.117 0.034 0.000 1.111 436 I CA 1.748 63.080 61.300 0.053 0.000 1.382 436 I CB -0.512 37.520 38.000 0.054 0.000 1.060 436 I HN 0.260 nan 8.210 nan 0.000 0.418 437 T N 0.479 115.051 114.554 0.030 0.000 2.777 437 T HA -0.102 4.249 4.350 0.001 0.000 0.266 437 T C 1.721 176.431 174.700 0.016 0.000 1.040 437 T CA 1.250 63.362 62.100 0.020 0.000 1.141 437 T CB -0.213 68.664 68.868 0.016 0.000 0.868 437 T HN 0.309 nan 8.240 nan 0.000 0.444 438 N N 1.202 119.912 118.700 0.016 0.000 2.216 438 N HA 0.080 4.820 4.740 0.001 0.000 0.183 438 N C 1.888 177.407 175.510 0.014 0.000 1.017 438 N CA 0.694 53.752 53.050 0.013 0.000 0.861 438 N CB -0.403 38.090 38.487 0.010 0.000 0.986 438 N HN 0.337 nan 8.380 nan 0.000 0.428 439 L N 0.325 121.560 121.223 0.020 0.000 2.056 439 L HA -0.046 4.295 4.340 0.001 0.000 0.207 439 L C 2.441 179.321 176.870 0.016 0.000 1.078 439 L CA 1.268 56.120 54.840 0.020 0.000 0.749 439 L CB -0.778 41.297 42.059 0.027 0.000 0.901 439 L HN 0.192 nan 8.230 nan 0.000 0.433 440 G N -0.310 108.500 108.800 0.017 0.000 2.418 440 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 440 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 440 G C 1.384 176.290 174.900 0.011 0.000 1.158 440 G CA 0.570 45.678 45.100 0.013 0.000 0.771 440 G HN 0.300 nan 8.290 nan 0.000 0.545 441 N N 0.403 119.109 118.700 0.010 0.000 2.244 441 N HA -0.068 4.673 4.740 0.001 0.000 0.183 441 N C 2.338 177.853 175.510 0.007 0.000 1.016 441 N CA 1.493 54.548 53.050 0.008 0.000 0.866 441 N CB -0.509 37.982 38.487 0.007 0.000 0.980 441 N HN 0.236 nan 8.380 nan 0.000 0.430 442 T N 0.756 115.315 114.554 0.008 0.000 2.732 442 T HA -0.012 4.339 4.350 0.001 0.000 0.261 442 T C 2.196 176.901 174.700 0.008 0.000 1.040 442 T CA 0.776 62.881 62.100 0.008 0.000 1.145 442 T CB -0.343 68.530 68.868 0.009 0.000 0.866 442 T HN -0.058 nan 8.240 nan 0.000 0.427 443 V N 2.716 122.635 119.914 0.009 0.000 2.332 443 V HA -0.193 3.928 4.120 0.001 0.000 0.248 443 V C 2.419 178.517 176.094 0.007 0.000 1.055 443 V CA 1.560 63.865 62.300 0.008 0.000 1.038 443 V CB -0.719 31.110 31.823 0.009 0.000 0.651 443 V HN 0.422 nan 8.190 nan 0.000 0.450 444 N N 0.552 119.256 118.700 0.007 0.000 2.205 444 N HA -0.167 4.574 4.740 0.001 0.000 0.186 444 N C 1.734 177.247 175.510 0.005 0.000 1.015 444 N CA 1.663 54.717 53.050 0.006 0.000 0.862 444 N CB -0.640 37.851 38.487 0.006 0.000 0.986 444 N HN 0.597 nan 8.380 nan 0.000 0.429 445 N N 0.530 119.233 118.700 0.005 0.000 2.106 445 N HA 0.025 4.766 4.740 0.001 0.000 0.188 445 N C 1.628 177.140 175.510 0.004 0.000 1.029 445 N CA 0.720 53.772 53.050 0.004 0.000 0.848 445 N CB -0.098 38.392 38.487 0.004 0.000 1.007 445 N HN 0.141 nan 8.380 nan 0.000 0.423 446 L N -0.519 120.707 121.223 0.005 0.000 2.056 446 L HA -0.122 4.219 4.340 0.001 0.000 0.207 446 L C 2.165 179.037 176.870 0.004 0.000 1.078 446 L CA 1.205 56.048 54.840 0.004 0.000 0.749 446 L CB -0.829 41.233 42.059 0.005 0.000 0.901 446 L HN 0.240 nan 8.230 nan 0.000 0.433 447 T N -0.730 113.827 114.554 0.004 0.000 2.708 447 T HA -0.111 4.240 4.350 0.001 0.000 0.266 447 T C 1.092 175.794 174.700 0.003 0.000 1.037 447 T CA 1.244 63.346 62.100 0.004 0.000 1.146 447 T CB -0.117 68.753 68.868 0.004 0.000 0.865 447 T HN 0.224 nan 8.240 nan 0.000 0.435 448 S N 1.823 117.525 115.700 0.003 0.000 3.729 448 S HA 0.697 5.168 4.470 0.001 0.000 0.235 448 S C -0.114 174.488 174.600 0.003 0.000 1.367 448 S CA -0.547 57.655 58.200 0.003 0.000 0.907 448 S CB -0.056 63.146 63.200 0.003 0.000 1.471 448 S HN 0.663 nan 8.310 nan 0.000 0.476 449 A N 1.757 124.578 122.820 0.003 0.000 2.555 449 A HA 0.695 5.016 4.320 0.001 0.000 0.299 449 A C -0.186 177.400 177.584 0.003 0.000 0.962 449 A CA -1.023 51.015 52.037 0.003 0.000 0.646 449 A CB 0.313 19.315 19.000 0.003 0.000 1.327 449 A HN 0.574 nan 8.150 nan 0.000 0.428 450 R N 0.000 120.501 120.500 0.002 0.000 2.786 450 R HA 0.000 4.341 4.340 0.001 0.000 0.208 450 R CA 0.000 56.101 56.100 0.002 0.000 0.921 450 R CB 0.000 30.301 30.300 0.002 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535