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 2fyi_1_D DATA FIRST_RESID 85 DATA SEQUENCE SHMTNDTSGV LTIATTHTQA RYSLPEVIKA FRELFPEVRL ELIQGTPQEI DATA SEQUENCE ATLLQNGEAD IGIASERLSN DPQLVAFPWF RWHHSLLVPH DHPLTQISPL DATA SEQUENCE TLESIAKWPL ITYRQGITGR SRIDDAFARK GLLADIVLSA QDSDVIKTYV DATA SEQUENCE ALGLGIGLVA EQSSGEQEEE NLIRLDTRHL FDANTVWLGL KRGQLQRNYV DATA SEQUENCE WRFLELCNAG LSVEDIKRQV MES 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 85 S HA 0.000 nan 4.470 nan 0.000 0.327 85 S C 0.000 174.452 174.600 -0.247 0.000 1.055 85 S CA 0.000 58.029 58.200 -0.285 0.000 1.107 85 S CB 0.000 62.907 63.200 -0.489 0.000 0.593 86 H N 0.641 119.665 119.070 -0.076 0.000 2.639 86 H HA 0.562 5.117 4.556 -0.001 0.000 0.373 86 H C 1.202 176.483 175.328 -0.077 0.000 1.372 86 H CA 0.115 56.110 56.048 -0.088 0.000 1.448 86 H CB 0.136 29.814 29.762 -0.139 0.000 1.544 86 H HN 0.563 nan 8.280 nan 0.000 0.615 87 M N 0.152 119.807 119.600 0.091 0.000 2.502 87 M HA 0.012 4.492 4.480 -0.001 0.000 0.243 87 M C 0.636 176.969 176.300 0.055 0.000 1.130 87 M CA 0.619 55.947 55.300 0.047 0.000 1.055 87 M CB 0.290 32.913 32.600 0.038 0.000 1.457 87 M HN 0.831 nan 8.290 nan 0.000 0.488 88 T N -2.831 111.751 114.554 0.047 0.000 3.188 88 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 88 T C 1.041 175.754 174.700 0.022 0.000 1.077 88 T CA -0.184 61.902 62.100 -0.022 0.000 0.967 88 T CB -0.561 68.067 68.868 -0.401 0.000 1.006 88 T HN 0.281 nan 8.240 nan 0.000 0.552 89 N N 2.185 120.935 118.700 0.083 0.000 2.453 89 N HA -0.042 4.698 4.740 -0.001 0.000 0.183 89 N C 0.884 176.422 175.510 0.046 0.000 1.041 89 N CA 0.860 53.940 53.050 0.050 0.000 0.900 89 N CB 0.007 38.486 38.487 -0.012 0.000 0.961 89 N HN 0.533 nan 8.380 nan 0.000 0.443 90 D N -0.817 119.621 120.400 0.063 0.000 2.474 90 D HA 0.051 4.690 4.640 -0.001 0.000 0.213 90 D C -0.178 176.182 176.300 0.100 0.000 1.120 90 D CA 0.160 54.199 54.000 0.065 0.000 0.836 90 D CB 0.426 41.256 40.800 0.049 0.000 1.019 90 D HN -0.034 nan 8.370 nan 0.000 0.507 91 T N 1.616 116.263 114.554 0.155 0.000 2.866 91 T HA 0.184 4.534 4.350 -0.001 0.000 0.293 91 T C 0.703 175.503 174.700 0.167 0.000 1.005 91 T CA 0.343 62.579 62.100 0.226 0.000 1.162 91 T CB 0.583 69.708 68.868 0.429 0.000 0.968 91 T HN 0.085 nan 8.240 nan 0.000 0.530 92 S N 1.957 117.735 115.700 0.131 0.000 2.740 92 S HA 1.002 5.472 4.470 -0.001 0.000 0.300 92 S C -0.013 174.632 174.600 0.076 0.000 1.147 92 S CA -0.216 58.016 58.200 0.054 0.000 0.871 92 S CB 2.273 65.498 63.200 0.042 0.000 1.173 92 S HN 1.301 nan 8.310 nan 0.000 0.510 93 G N -0.989 107.805 108.800 -0.010 0.000 2.325 93 G HA2 0.343 4.302 3.960 -0.001 0.000 0.285 93 G HA3 0.343 4.302 3.960 -0.001 0.000 0.285 93 G C -1.943 172.889 174.900 -0.113 0.000 1.303 93 G CA -0.228 44.893 45.100 0.035 0.000 0.970 93 G HN 1.535 nan 8.290 nan 0.000 0.490 94 V N 0.669 120.567 119.914 -0.027 0.000 2.443 94 V HA 0.609 4.729 4.120 -0.001 0.000 0.293 94 V C -0.274 175.787 176.094 -0.055 0.000 1.021 94 V CA -0.621 61.629 62.300 -0.082 0.000 0.848 94 V CB 1.287 33.092 31.823 -0.029 0.000 0.998 94 V HN 1.020 nan 8.190 nan 0.000 0.424 95 L N 5.393 126.505 121.223 -0.185 0.000 2.265 95 L HA 0.667 5.006 4.340 -0.001 0.000 0.288 95 L C 0.214 176.967 176.870 -0.195 0.000 1.058 95 L CA 0.813 55.576 54.840 -0.128 0.000 0.809 95 L CB 1.348 43.229 42.059 -0.296 0.000 1.179 95 L HN 0.698 nan 8.230 nan 0.000 0.429 96 T N 6.932 121.384 114.554 -0.171 0.000 2.772 96 T HA 0.570 4.920 4.350 -0.001 0.000 0.288 96 T C -0.054 174.515 174.700 -0.218 0.000 0.994 96 T CA -0.093 61.906 62.100 -0.170 0.000 0.951 96 T CB 0.518 69.319 68.868 -0.112 0.000 0.933 96 T HN 0.444 nan 8.240 nan 0.000 0.447 97 I N 2.721 123.152 120.570 -0.232 0.000 2.378 97 I HA 0.615 4.784 4.170 -0.001 0.000 0.291 97 I C 0.113 176.148 176.117 -0.138 0.000 0.992 97 I CA -1.039 60.116 61.300 -0.242 0.000 1.154 97 I CB 1.561 39.356 38.000 -0.343 0.000 1.315 97 I HN 0.631 nan 8.210 nan 0.000 0.448 98 A N 4.643 127.403 122.820 -0.100 0.000 2.288 98 A HA 0.802 5.122 4.320 -0.001 0.000 0.320 98 A C -0.329 177.243 177.584 -0.020 0.000 1.217 98 A CA -0.328 51.678 52.037 -0.052 0.000 0.840 98 A CB 1.450 20.425 19.000 -0.041 0.000 1.179 98 A HN 0.659 nan 8.150 nan 0.000 0.504 99 T N 0.165 114.718 114.554 -0.002 0.000 2.762 99 T HA 0.720 5.069 4.350 -0.001 0.000 0.301 99 T C -0.011 174.710 174.700 0.035 0.000 1.299 99 T CA 0.284 62.402 62.100 0.031 0.000 1.005 99 T CB 1.455 70.348 68.868 0.041 0.000 1.377 99 T HN 1.232 nan 8.240 nan 0.000 0.504 100 T N -0.889 113.695 114.554 0.050 0.000 2.936 100 T HA 0.371 4.721 4.350 -0.001 0.000 0.282 100 T C 1.236 175.967 174.700 0.052 0.000 1.003 100 T CA -0.395 61.739 62.100 0.056 0.000 1.005 100 T CB 1.033 69.934 68.868 0.056 0.000 1.097 100 T HN 0.738 nan 8.240 nan 0.000 0.532 101 H N 0.993 120.054 119.070 -0.014 0.000 2.353 101 H HA -0.138 4.417 4.556 -0.001 0.000 0.298 101 H C 1.682 176.962 175.328 -0.080 0.000 1.103 101 H CA 2.642 58.666 56.048 -0.039 0.000 1.293 101 H CB -0.723 29.038 29.762 -0.002 0.000 1.372 101 H HN 0.806 nan 8.280 nan 0.000 0.501 102 T N 2.235 116.849 114.554 0.101 0.000 2.607 102 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 102 T C 2.072 176.742 174.700 -0.050 0.000 1.049 102 T CA 2.105 64.245 62.100 0.068 0.000 1.162 102 T CB -0.256 68.580 68.868 -0.053 0.000 0.863 102 T HN 0.531 nan 8.240 nan 0.000 0.424 103 Q N 1.364 121.150 119.800 -0.025 0.000 2.187 103 Q HA 0.231 4.571 4.340 -0.001 0.000 0.199 103 Q C 2.602 178.598 176.000 -0.008 0.000 0.957 103 Q CA 1.237 57.067 55.803 0.046 0.000 0.857 103 Q CB -0.867 27.995 28.738 0.206 0.000 0.929 103 Q HN 0.563 nan 8.270 nan 0.000 0.453 104 A N 2.196 124.962 122.820 -0.089 0.000 1.908 104 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 104 A C 2.260 179.686 177.584 -0.262 0.000 1.181 104 A CA 1.367 53.324 52.037 -0.133 0.000 0.627 104 A CB -0.251 18.663 19.000 -0.144 0.000 0.818 104 A HN 0.155 nan 8.150 nan 0.000 0.445 105 R N -1.992 118.180 120.500 -0.545 0.000 2.100 105 R HA 0.031 4.370 4.340 -0.001 0.000 0.220 105 R C 1.231 177.176 176.300 -0.592 0.000 1.091 105 R CA 1.412 57.045 56.100 -0.778 0.000 0.986 105 R CB -0.449 28.925 30.300 -1.543 0.000 0.888 105 R HN 0.770 nan 8.270 nan 0.000 0.444 106 Y N -0.797 119.443 120.300 -0.100 0.000 2.445 106 Y HA 0.233 4.783 4.550 -0.001 0.000 0.247 106 Y C 1.626 177.466 175.900 -0.099 0.000 1.129 106 Y CA -0.173 57.871 58.100 -0.094 0.000 1.251 106 Y CB 0.910 39.301 38.460 -0.114 0.000 1.176 106 Y HN -0.074 nan 8.280 nan 0.000 0.522 107 S N -1.215 114.518 115.700 0.054 0.000 2.918 107 S HA 0.114 4.583 4.470 -0.001 0.000 0.264 107 S C 1.365 176.105 174.600 0.232 0.000 1.078 107 S CA -0.208 58.005 58.200 0.023 0.000 0.918 107 S CB 0.014 63.130 63.200 -0.138 0.000 0.882 107 S HN 0.173 nan 8.310 nan 0.000 0.466 108 L N 2.017 123.403 121.223 0.273 0.000 2.093 108 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 108 L C -1.166 175.810 176.870 0.177 0.000 1.085 108 L CA 1.128 56.151 54.840 0.304 0.000 0.755 108 L CB -1.243 40.960 42.059 0.240 0.000 0.904 108 L HN 0.199 nan 8.230 nan 0.000 0.435 109 P HA -0.237 nan 4.420 nan 0.000 0.216 109 P C 1.351 178.702 177.300 0.085 0.000 1.153 109 P CA 1.393 64.536 63.100 0.072 0.000 0.858 109 P CB 0.093 31.812 31.700 0.031 0.000 0.789 110 E N -0.358 119.891 120.200 0.083 0.000 2.058 110 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 110 E C 1.815 178.464 176.600 0.081 0.000 0.997 110 E CA 1.408 57.850 56.400 0.071 0.000 0.801 110 E CB -0.467 29.268 29.700 0.057 0.000 0.746 110 E HN -0.075 nan 8.360 nan 0.000 0.450 111 V N 1.484 121.458 119.914 0.099 0.000 2.295 111 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 111 V C 2.433 178.582 176.094 0.091 0.000 1.049 111 V CA 1.774 64.090 62.300 0.026 0.000 1.024 111 V CB -0.457 31.316 31.823 -0.084 0.000 0.648 111 V HN 0.374 nan 8.190 nan 0.000 0.447 112 I N -0.449 120.218 120.570 0.162 0.000 2.163 112 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 112 I C 2.622 178.870 176.117 0.218 0.000 1.085 112 I CA 1.838 63.275 61.300 0.228 0.000 1.347 112 I CB -0.550 37.550 38.000 0.167 0.000 1.044 112 I HN 0.301 nan 8.210 nan 0.000 0.408 113 K N 0.808 121.292 120.400 0.139 0.000 2.034 113 K HA -0.257 4.063 4.320 -0.001 0.000 0.214 113 K C 2.203 178.871 176.600 0.114 0.000 1.051 113 K CA 2.034 58.386 56.287 0.109 0.000 0.931 113 K CB -0.237 32.306 32.500 0.071 0.000 0.715 113 K HN 0.361 nan 8.250 nan 0.000 0.446 114 A N 0.348 123.232 122.820 0.107 0.000 1.898 114 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 114 A C 1.986 179.643 177.584 0.121 0.000 1.181 114 A CA 1.190 53.274 52.037 0.078 0.000 0.620 114 A CB -0.716 18.310 19.000 0.043 0.000 0.819 114 A HN 0.429 nan 8.150 nan 0.000 0.442 115 F N 0.936 120.929 119.950 0.072 0.000 2.095 115 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 115 F C 2.492 178.404 175.800 0.187 0.000 1.104 115 F CA 2.027 60.140 58.000 0.188 0.000 1.232 115 F CB -0.058 39.110 39.000 0.280 0.000 0.987 115 F HN 0.114 nan 8.300 nan 0.000 0.475 116 R N 0.309 120.949 120.500 0.234 0.000 2.148 116 R HA -0.118 4.222 4.340 -0.001 0.000 0.227 116 R C 1.963 178.264 176.300 0.001 0.000 1.103 116 R CA 1.461 57.626 56.100 0.108 0.000 0.983 116 R CB -0.607 29.779 30.300 0.142 0.000 0.874 116 R HN 0.500 nan 8.270 nan 0.000 0.451 117 E N 0.762 120.957 120.200 -0.008 0.000 2.046 117 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 117 E C 2.037 178.561 176.600 -0.126 0.000 0.982 117 E CA 0.608 56.991 56.400 -0.028 0.000 0.800 117 E CB -0.146 29.550 29.700 -0.005 0.000 0.756 117 E HN 0.073 nan 8.360 nan 0.000 0.449 118 L N 0.091 121.145 121.223 -0.281 0.000 2.012 118 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 118 L C 0.789 177.157 176.870 -0.836 0.000 1.073 118 L CA 1.660 56.101 54.840 -0.665 0.000 0.748 118 L CB -0.083 41.602 42.059 -0.623 0.000 0.891 118 L HN -0.010 nan 8.230 nan 0.000 0.431 119 F N -0.052 119.623 119.950 -0.457 0.000 2.471 119 F HA 0.334 4.861 4.527 -0.000 0.000 0.318 119 F C -1.410 174.230 175.800 -0.266 0.000 1.308 119 F CA -1.784 55.962 58.000 -0.422 0.000 1.162 119 F CB 0.230 38.764 39.000 -0.778 0.000 1.383 119 F HN -0.001 nan 8.300 nan 0.000 0.552 120 P HA -0.185 nan 4.420 nan 0.000 0.218 120 P C 1.049 178.361 177.300 0.020 0.000 1.148 120 P CA 1.439 64.543 63.100 0.008 0.000 0.822 120 P CB 0.551 32.259 31.700 0.013 0.000 0.784 121 E N -0.547 119.671 120.200 0.030 0.000 2.489 121 E HA 0.102 4.451 4.350 -0.001 0.000 0.193 121 E C 0.175 176.772 176.600 -0.004 0.000 1.057 121 E CA -0.257 56.157 56.400 0.023 0.000 0.866 121 E CB -0.254 29.468 29.700 0.036 0.000 0.916 121 E HN 0.102 nan 8.360 nan 0.000 0.500 122 V N 1.599 121.497 119.914 -0.027 0.000 2.407 122 V HA 0.236 4.356 4.120 -0.001 0.000 0.278 122 V C 0.574 176.636 176.094 -0.054 0.000 1.037 122 V CA -0.680 61.541 62.300 -0.132 0.000 0.900 122 V CB 1.541 33.161 31.823 -0.337 0.000 0.983 122 V HN -0.023 nan 8.190 nan 0.000 0.459 123 R N 3.965 124.414 120.500 -0.084 0.000 2.347 123 R HA 0.364 4.703 4.340 -0.001 0.000 0.304 123 R C -0.954 175.311 176.300 -0.058 0.000 1.072 123 R CA -0.498 55.575 56.100 -0.046 0.000 0.980 123 R CB 0.519 30.789 30.300 -0.049 0.000 0.986 123 R HN 0.577 nan 8.270 nan 0.000 0.448 124 L N 4.292 125.504 121.223 -0.018 0.000 2.296 124 L HA 0.359 4.699 4.340 -0.001 0.000 0.286 124 L C -0.992 175.833 176.870 -0.075 0.000 1.023 124 L CA 0.070 54.872 54.840 -0.063 0.000 0.812 124 L CB 1.600 43.657 42.059 -0.003 0.000 1.223 124 L HN 0.664 nan 8.230 nan 0.000 0.421 125 E N 5.821 125.956 120.200 -0.109 0.000 2.222 125 E HA 0.564 4.913 4.350 -0.001 0.000 0.267 125 E C -1.366 175.171 176.600 -0.105 0.000 0.884 125 E CA -0.723 55.625 56.400 -0.086 0.000 0.764 125 E CB 2.210 31.866 29.700 -0.074 0.000 1.169 125 E HN 0.469 nan 8.360 nan 0.000 0.413 126 L N 3.364 124.541 121.223 -0.078 0.000 2.342 126 L HA 0.624 4.964 4.340 -0.001 0.000 0.271 126 L C -0.401 176.437 176.870 -0.054 0.000 1.008 126 L CA -0.995 53.798 54.840 -0.077 0.000 0.818 126 L CB 1.321 43.342 42.059 -0.064 0.000 1.296 126 L HN 0.498 nan 8.230 nan 0.000 0.427 127 I N 1.734 122.273 120.570 -0.051 0.000 2.465 127 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 127 I C -0.248 175.857 176.117 -0.021 0.000 1.014 127 I CA -0.437 60.843 61.300 -0.032 0.000 1.093 127 I CB 2.216 40.196 38.000 -0.033 0.000 1.267 127 I HN 0.612 nan 8.210 nan 0.000 0.431 128 Q N 4.432 124.227 119.800 -0.008 0.000 2.241 128 Q HA 0.728 5.068 4.340 -0.001 0.000 0.254 128 Q C -0.552 175.458 176.000 0.016 0.000 0.917 128 Q CA -0.427 55.381 55.803 0.008 0.000 0.919 128 Q CB 2.007 30.756 28.738 0.018 0.000 1.237 128 Q HN 0.943 nan 8.270 nan 0.000 0.434 129 G N 0.928 109.743 108.800 0.024 0.000 2.554 129 G HA2 0.332 4.292 3.960 -0.001 0.000 0.306 129 G HA3 0.332 4.292 3.960 -0.001 0.000 0.306 129 G C -0.951 173.968 174.900 0.032 0.000 1.320 129 G CA -0.323 44.791 45.100 0.024 0.000 0.800 129 G HN 0.638 nan 8.290 nan 0.000 0.481 130 T N -1.088 113.482 114.554 0.028 0.000 2.882 130 T HA 0.486 4.835 4.350 -0.001 0.000 0.287 130 T C -1.529 173.188 174.700 0.027 0.000 1.014 130 T CA -1.079 61.039 62.100 0.031 0.000 1.049 130 T CB 1.881 70.765 68.868 0.026 0.000 1.001 130 T HN 0.106 nan 8.240 nan 0.000 0.525 131 P HA -0.188 nan 4.420 nan 0.000 0.216 131 P C 1.670 178.979 177.300 0.015 0.000 1.154 131 P CA 1.235 64.354 63.100 0.031 0.000 0.865 131 P CB 0.068 31.791 31.700 0.038 0.000 0.789 132 Q N -0.368 119.439 119.800 0.011 0.000 2.123 132 Q HA -0.188 4.152 4.340 -0.001 0.000 0.199 132 Q C 2.001 178.000 176.000 -0.002 0.000 0.966 132 Q CA 1.306 57.109 55.803 0.001 0.000 0.845 132 Q CB -0.212 28.528 28.738 0.003 0.000 0.907 132 Q HN 0.292 nan 8.270 nan 0.000 0.439 133 E N 0.291 120.493 120.200 0.003 0.000 2.077 133 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 133 E C 2.011 178.608 176.600 -0.005 0.000 0.989 133 E CA 1.220 57.620 56.400 -0.001 0.000 0.800 133 E CB -0.030 29.672 29.700 0.003 0.000 0.746 133 E HN 0.423 nan 8.360 nan 0.000 0.452 134 I N 0.915 121.485 120.570 -0.000 0.000 2.226 134 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 134 I C 2.504 178.613 176.117 -0.012 0.000 1.100 134 I CA 0.972 62.270 61.300 -0.004 0.000 1.374 134 I CB -0.320 37.686 38.000 0.011 0.000 1.057 134 I HN 0.101 nan 8.210 nan 0.000 0.413 135 A N 0.253 123.065 122.820 -0.013 0.000 1.969 135 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 135 A C 2.365 179.933 177.584 -0.026 0.000 1.169 135 A CA 2.198 54.220 52.037 -0.025 0.000 0.635 135 A CB -0.922 18.060 19.000 -0.031 0.000 0.810 135 A HN 0.372 nan 8.150 nan 0.000 0.445 136 T N 0.525 115.067 114.554 -0.020 0.000 2.737 136 T HA -0.068 4.281 4.350 -0.001 0.000 0.265 136 T C 1.809 176.495 174.700 -0.023 0.000 1.038 136 T CA 1.422 63.510 62.100 -0.020 0.000 1.144 136 T CB -0.387 68.471 68.868 -0.016 0.000 0.866 136 T HN 0.370 nan 8.240 nan 0.000 0.434 137 L N 0.468 121.677 121.223 -0.024 0.000 2.079 137 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 137 L C 2.505 179.354 176.870 -0.036 0.000 1.081 137 L CA 1.094 55.917 54.840 -0.029 0.000 0.752 137 L CB -0.604 41.436 42.059 -0.031 0.000 0.896 137 L HN 0.256 nan 8.230 nan 0.000 0.433 138 L N -0.288 120.913 121.223 -0.037 0.000 2.017 138 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 138 L C 2.884 179.731 176.870 -0.039 0.000 1.073 138 L CA 1.673 56.487 54.840 -0.043 0.000 0.745 138 L CB -0.548 41.486 42.059 -0.041 0.000 0.894 138 L HN 0.470 nan 8.230 nan 0.000 0.432 139 Q N -0.038 119.742 119.800 -0.033 0.000 2.226 139 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 139 Q C 1.083 177.067 176.000 -0.027 0.000 0.975 139 Q CA 2.048 57.833 55.803 -0.030 0.000 0.866 139 Q CB -0.477 28.245 28.738 -0.028 0.000 0.915 139 Q HN 0.593 nan 8.270 nan 0.000 0.440 140 N N -0.035 118.648 118.700 -0.027 0.000 2.336 140 N HA 0.192 4.931 4.740 -0.001 0.000 0.189 140 N C 0.501 175.994 175.510 -0.029 0.000 1.113 140 N CA 0.213 53.248 53.050 -0.025 0.000 0.858 140 N CB 0.771 39.245 38.487 -0.022 0.000 0.970 140 N HN 0.483 nan 8.380 nan 0.000 0.471 141 G N 1.328 110.106 108.800 -0.036 0.000 2.189 141 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.267 141 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.267 141 G C 0.875 175.749 174.900 -0.044 0.000 0.975 141 G CA 0.317 45.391 45.100 -0.042 0.000 0.644 141 G HN 0.377 nan 8.290 nan 0.000 0.537 142 E N -0.091 120.085 120.200 -0.040 0.000 2.347 142 E HA 0.276 4.626 4.350 -0.001 0.000 0.196 142 E C 1.332 177.901 176.600 -0.052 0.000 1.008 142 E CA 1.138 57.514 56.400 -0.040 0.000 0.852 142 E CB 0.163 29.843 29.700 -0.032 0.000 0.783 142 E HN 1.032 nan 8.360 nan 0.000 0.505 143 A N 0.803 123.586 122.820 -0.061 0.000 2.435 143 A HA 0.351 4.671 4.320 -0.001 0.000 0.304 143 A C -0.078 177.445 177.584 -0.101 0.000 1.064 143 A CA -0.734 51.254 52.037 -0.082 0.000 0.727 143 A CB 1.448 20.402 19.000 -0.078 0.000 1.284 143 A HN -0.218 nan 8.150 nan 0.000 0.415 144 D N 0.536 120.855 120.400 -0.135 0.000 2.201 144 D HA 0.126 4.766 4.640 -0.001 0.000 0.209 144 D C 0.256 176.446 176.300 -0.184 0.000 0.961 144 D CA 1.569 55.469 54.000 -0.168 0.000 0.861 144 D CB 0.193 40.874 40.800 -0.198 0.000 0.997 144 D HN 0.553 nan 8.370 nan 0.000 0.486 145 I N 0.241 120.692 120.570 -0.198 0.000 2.509 145 I HA 0.449 4.619 4.170 -0.001 0.000 0.293 145 I C 0.253 176.303 176.117 -0.110 0.000 1.020 145 I CA -0.946 60.255 61.300 -0.166 0.000 1.088 145 I CB 2.532 40.380 38.000 -0.253 0.000 1.267 145 I HN -0.209 nan 8.210 nan 0.000 0.430 146 G N 6.606 115.382 108.800 -0.040 0.000 2.415 146 G HA2 0.781 4.740 3.960 -0.001 0.000 0.327 146 G HA3 0.781 4.740 3.960 -0.001 0.000 0.327 146 G C -0.810 174.127 174.900 0.062 0.000 1.182 146 G CA -0.427 44.672 45.100 -0.002 0.000 0.924 146 G HN 0.481 nan 8.290 nan 0.000 0.470 147 I N 1.643 122.264 120.570 0.085 0.000 2.468 147 I HA 0.642 4.812 4.170 -0.001 0.000 0.284 147 I C 0.037 176.256 176.117 0.170 0.000 1.038 147 I CA -0.625 60.778 61.300 0.171 0.000 1.083 147 I CB 1.618 39.741 38.000 0.205 0.000 1.223 147 I HN 0.678 nan 8.210 nan 0.000 0.443 148 A N 3.770 126.714 122.820 0.208 0.000 2.564 148 A HA 0.648 4.968 4.320 -0.001 0.000 0.291 148 A C -0.076 177.660 177.584 0.252 0.000 1.102 148 A CA -0.362 51.782 52.037 0.179 0.000 0.660 148 A CB 1.559 20.638 19.000 0.132 0.000 1.283 148 A HN 0.470 nan 8.150 nan 0.000 0.430 149 S N 0.039 115.875 115.700 0.227 0.000 2.492 149 S HA 0.148 4.618 4.470 -0.001 0.000 0.218 149 S C 0.256 175.052 174.600 0.326 0.000 1.016 149 S CA 0.353 58.728 58.200 0.291 0.000 0.916 149 S CB 0.021 63.410 63.200 0.316 0.000 0.791 149 S HN 0.611 nan 8.310 nan 0.000 0.513 150 E N 0.741 121.066 120.200 0.208 0.000 2.244 150 E HA 0.457 4.806 4.350 -0.001 0.000 0.266 150 E C -0.087 176.544 176.600 0.051 0.000 0.914 150 E CA -0.668 55.806 56.400 0.123 0.000 0.794 150 E CB 0.779 30.529 29.700 0.082 0.000 1.210 150 E HN -0.023 nan 8.360 nan 0.000 0.414 151 R N 0.543 121.032 120.500 -0.019 0.000 3.953 151 R HA -0.199 4.141 4.340 -0.001 0.000 0.340 151 R C 0.793 177.019 176.300 -0.122 0.000 1.195 151 R CA 0.684 56.744 56.100 -0.066 0.000 0.929 151 R CB -1.987 28.296 30.300 -0.027 0.000 1.402 151 R HN 0.504 nan 8.270 nan 0.000 0.540 152 L N -0.892 120.204 121.223 -0.213 0.000 2.609 152 L HA 0.058 4.397 4.340 -0.001 0.000 0.230 152 L C 2.027 178.650 176.870 -0.411 0.000 1.064 152 L CA 0.979 55.680 54.840 -0.231 0.000 0.873 152 L CB 0.206 42.195 42.059 -0.116 0.000 1.139 152 L HN 0.181 nan 8.230 nan 0.000 0.490 153 S N -1.461 113.829 115.700 -0.684 0.000 2.593 153 S HA 0.085 4.555 4.470 -0.001 0.000 0.217 153 S C 1.013 175.326 174.600 -0.480 0.000 0.966 153 S CA 0.121 57.804 58.200 -0.862 0.000 0.914 153 S CB -0.103 62.161 63.200 -1.559 0.000 0.776 153 S HN 0.318 nan 8.310 nan 0.000 0.523 154 N N 1.733 120.236 118.700 -0.328 0.000 2.351 154 N HA 0.228 4.968 4.740 -0.001 0.000 0.254 154 N C -1.411 174.008 175.510 -0.152 0.000 1.241 154 N CA -0.024 52.902 53.050 -0.207 0.000 0.883 154 N CB 0.696 39.087 38.487 -0.159 0.000 1.202 154 N HN 0.385 nan 8.380 nan 0.000 0.512 155 D N 1.069 121.373 120.400 -0.160 0.000 2.303 155 D HA 0.245 4.884 4.640 -0.001 0.000 0.236 155 D C -1.472 174.764 176.300 -0.106 0.000 1.068 155 D CA -1.949 51.983 54.000 -0.114 0.000 0.830 155 D CB 2.312 43.051 40.800 -0.102 0.000 1.109 155 D HN -0.037 nan 8.370 nan 0.000 0.496 156 P HA -0.153 nan 4.420 nan 0.000 0.220 156 P C 0.817 178.082 177.300 -0.059 0.000 1.144 156 P CA 1.060 64.120 63.100 -0.067 0.000 0.800 156 P CB 0.519 32.189 31.700 -0.050 0.000 0.772 157 Q N -1.301 118.464 119.800 -0.057 0.000 2.392 157 Q HA 0.191 4.531 4.340 -0.001 0.000 0.203 157 Q C 0.802 176.771 176.000 -0.050 0.000 0.917 157 Q CA 0.036 55.812 55.803 -0.045 0.000 0.939 157 Q CB 0.180 28.895 28.738 -0.038 0.000 1.063 157 Q HN 0.301 nan 8.270 nan 0.000 0.516 158 L N -0.435 120.744 121.223 -0.074 0.000 2.304 158 L HA 0.644 4.984 4.340 -0.001 0.000 0.268 158 L C -0.652 176.145 176.870 -0.122 0.000 1.010 158 L CA -1.089 53.699 54.840 -0.086 0.000 0.813 158 L CB 1.816 43.813 42.059 -0.103 0.000 1.315 158 L HN -0.233 nan 8.230 nan 0.000 0.445 159 V N 0.540 120.372 119.914 -0.137 0.000 2.686 159 V HA 0.883 5.003 4.120 -0.001 0.000 0.306 159 V C -1.085 174.757 176.094 -0.420 0.000 1.065 159 V CA -0.139 62.005 62.300 -0.260 0.000 0.894 159 V CB 1.758 33.489 31.823 -0.153 0.000 1.004 159 V HN 0.868 nan 8.190 nan 0.000 0.424 160 A N 6.060 128.487 122.820 -0.654 0.000 2.386 160 A HA 0.975 5.295 4.320 -0.001 0.000 0.311 160 A C -1.480 175.752 177.584 -0.587 0.000 1.068 160 A CA -0.495 51.252 52.037 -0.484 0.000 0.743 160 A CB 1.388 20.152 19.000 -0.394 0.000 1.258 160 A HN 0.837 nan 8.150 nan 0.000 0.429 161 F N 1.602 121.781 119.950 0.381 0.000 2.563 161 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 161 F C -2.231 173.834 175.800 0.442 0.000 1.076 161 F CA -2.451 55.788 58.000 0.400 0.000 0.921 161 F CB 2.310 41.452 39.000 0.236 0.000 1.209 161 F HN 0.296 nan 8.300 nan 0.000 0.462 162 P HA -0.067 nan 4.420 nan 0.000 0.271 162 P C -0.330 177.083 177.300 0.189 0.000 1.226 162 P CA 0.065 63.159 63.100 -0.010 0.000 0.765 162 P CB 1.157 32.810 31.700 -0.078 0.000 0.835 163 W N 6.783 128.026 121.300 -0.094 0.000 2.619 163 W HA 0.145 4.804 4.660 -0.001 0.000 0.309 163 W C 0.039 176.645 176.519 0.146 0.000 1.126 163 W CA 0.936 58.314 57.345 0.055 0.000 1.472 163 W CB -0.470 29.030 29.460 0.067 0.000 1.164 163 W HN 0.373 nan 8.180 nan 0.000 0.503 164 F N -1.266 118.684 119.950 -0.001 0.000 2.711 164 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 164 F C -0.633 175.086 175.800 -0.135 0.000 1.141 164 F CA -1.791 56.133 58.000 -0.127 0.000 0.941 164 F CB 0.498 39.332 39.000 -0.277 0.000 1.349 164 F HN -0.367 nan 8.300 nan 0.000 0.464 165 R N 1.525 122.069 120.500 0.074 0.000 2.540 165 R HA 0.554 4.894 4.340 -0.001 0.000 0.287 165 R C -1.445 174.946 176.300 0.150 0.000 0.980 165 R CA -0.718 55.334 56.100 -0.080 0.000 0.966 165 R CB 1.841 32.070 30.300 -0.118 0.000 1.106 165 R HN 0.875 nan 8.270 nan 0.000 0.480 166 W N 0.802 121.975 121.300 -0.211 0.000 3.137 166 W HA 0.413 5.072 4.660 -0.001 0.000 0.324 166 W C -1.630 174.696 176.519 -0.321 0.000 1.253 166 W CA -0.801 56.464 57.345 -0.133 0.000 1.183 166 W CB 0.555 29.983 29.460 -0.054 0.000 1.424 166 W HN 0.548 nan 8.180 nan 0.000 0.566 167 H N -0.304 118.884 119.070 0.197 0.000 2.731 167 H HA 0.401 4.956 4.556 -0.001 0.000 0.368 167 H C -0.679 174.792 175.328 0.238 0.000 1.168 167 H CA -0.626 55.461 56.048 0.067 0.000 1.181 167 H CB 1.741 31.575 29.762 0.121 0.000 1.743 167 H HN 0.349 nan 8.280 nan 0.000 0.547 168 H N -0.226 119.066 119.070 0.370 0.000 2.615 168 H HA 0.376 4.932 4.556 -0.001 0.000 0.363 168 H C 0.067 175.553 175.328 0.262 0.000 1.148 168 H CA 0.237 56.464 56.048 0.298 0.000 1.401 168 H CB 0.816 30.578 29.762 0.001 0.000 1.461 168 H HN 0.608 nan 8.280 nan 0.000 0.588 169 S N 1.958 117.850 115.700 0.319 0.000 2.671 169 S HA 0.502 4.971 4.470 -0.001 0.000 0.299 169 S C -1.200 173.499 174.600 0.165 0.000 1.116 169 S CA -1.046 57.289 58.200 0.224 0.000 0.912 169 S CB 1.547 64.837 63.200 0.149 0.000 1.130 169 S HN 0.395 nan 8.310 nan 0.000 0.501 170 L N 1.646 122.942 121.223 0.122 0.000 2.272 170 L HA 0.679 5.018 4.340 -0.001 0.000 0.289 170 L C -1.198 175.677 176.870 0.008 0.000 1.032 170 L CA -0.773 54.107 54.840 0.067 0.000 0.810 170 L CB 1.056 43.154 42.059 0.065 0.000 1.205 170 L HN 0.792 nan 8.230 nan 0.000 0.422 171 L N 6.975 128.186 121.223 -0.019 0.000 2.287 171 L HA 0.772 5.112 4.340 -0.001 0.000 0.287 171 L C -0.669 176.152 176.870 -0.082 0.000 1.022 171 L CA -0.235 54.585 54.840 -0.035 0.000 0.814 171 L CB 1.526 43.573 42.059 -0.020 0.000 1.217 171 L HN 0.528 nan 8.230 nan 0.000 0.420 172 V N 2.967 122.830 119.914 -0.085 0.000 3.114 172 V HA 0.776 4.895 4.120 -0.001 0.000 0.308 172 V C -2.803 173.279 176.094 -0.021 0.000 1.168 172 V CA -2.379 59.839 62.300 -0.138 0.000 1.015 172 V CB 1.948 33.579 31.823 -0.321 0.000 1.050 172 V HN 0.606 nan 8.190 nan 0.000 0.433 173 P HA 0.233 nan 4.420 nan 0.000 0.268 173 P C 0.404 177.797 177.300 0.155 0.000 1.205 173 P CA 0.466 63.624 63.100 0.096 0.000 0.771 173 P CB 0.217 31.986 31.700 0.115 0.000 0.858 174 H N 2.561 121.638 119.070 0.012 0.000 2.297 174 H HA -0.266 4.290 4.556 -0.001 0.000 0.277 174 H C 1.321 176.659 175.328 0.018 0.000 1.141 174 H CA 2.689 58.742 56.048 0.010 0.000 1.159 174 H CB -0.492 29.273 29.762 0.006 0.000 1.378 174 H HN 0.577 nan 8.280 nan 0.000 0.482 175 D N -0.576 119.916 120.400 0.154 0.000 2.340 175 D HA -0.071 4.569 4.640 -0.001 0.000 0.217 175 D C 0.464 176.790 176.300 0.044 0.000 1.081 175 D CA -0.202 53.843 54.000 0.074 0.000 0.842 175 D CB -0.754 40.084 40.800 0.065 0.000 0.934 175 D HN 0.452 nan 8.370 nan 0.000 0.511 176 H N 1.699 120.745 119.070 -0.040 0.000 2.972 176 H HA 0.007 4.562 4.556 -0.001 0.000 0.343 176 H C -1.469 173.787 175.328 -0.119 0.000 1.054 176 H CA -0.560 55.420 56.048 -0.113 0.000 1.412 176 H CB 1.522 31.165 29.762 -0.198 0.000 1.385 176 H HN -0.147 nan 8.280 nan 0.000 0.600 177 P HA -0.169 nan 4.420 nan 0.000 0.217 177 P C 1.636 178.985 177.300 0.081 0.000 1.148 177 P CA 1.183 64.254 63.100 -0.049 0.000 0.834 177 P CB 0.123 31.822 31.700 -0.002 0.000 0.783 178 L N -1.279 120.065 121.223 0.202 0.000 2.376 178 L HA -0.078 4.261 4.340 -0.001 0.000 0.219 178 L C 2.079 178.956 176.870 0.011 0.000 1.133 178 L CA 1.572 56.430 54.840 0.030 0.000 0.816 178 L CB -1.311 40.633 42.059 -0.191 0.000 0.933 178 L HN 0.120 nan 8.230 nan 0.000 0.449 179 T N -4.013 110.555 114.554 0.024 0.000 3.163 179 T HA -0.073 4.276 4.350 -0.001 0.000 0.260 179 T C 1.262 175.965 174.700 0.005 0.000 1.156 179 T CA 0.467 62.566 62.100 -0.001 0.000 1.072 179 T CB -0.010 68.855 68.868 -0.006 0.000 0.937 179 T HN 0.222 nan 8.240 nan 0.000 0.528 180 Q N 0.354 120.168 119.800 0.024 0.000 2.135 180 Q HA 0.422 4.762 4.340 -0.001 0.000 0.231 180 Q C -0.536 175.487 176.000 0.038 0.000 0.817 180 Q CA -0.126 55.693 55.803 0.027 0.000 1.073 180 Q CB 0.956 29.713 28.738 0.032 0.000 1.176 180 Q HN 0.525 nan 8.270 nan 0.000 0.478 181 I N 0.488 121.082 120.570 0.041 0.000 2.439 181 I HA 0.170 4.340 4.170 -0.001 0.000 0.285 181 I C 1.068 177.207 176.117 0.038 0.000 1.021 181 I CA -0.105 61.226 61.300 0.052 0.000 1.091 181 I CB 2.102 40.151 38.000 0.082 0.000 1.242 181 I HN -0.052 nan 8.210 nan 0.000 0.439 182 S N 7.208 122.924 115.700 0.028 0.000 2.348 182 S HA 0.156 4.626 4.470 -0.001 0.000 0.219 182 S C -1.521 173.084 174.600 0.008 0.000 1.033 182 S CA 0.721 58.927 58.200 0.010 0.000 0.974 182 S CB -0.342 62.858 63.200 0.001 0.000 0.868 182 S HN 0.544 nan 8.310 nan 0.000 0.459 183 P HA 0.354 nan 4.420 nan 0.000 0.288 183 P C -1.147 176.204 177.300 0.085 0.000 1.363 183 P CA -0.434 62.689 63.100 0.038 0.000 0.837 183 P CB 0.626 32.347 31.700 0.036 0.000 0.981 184 L N 4.189 125.486 121.223 0.124 0.000 2.410 184 L HA 0.341 4.681 4.340 -0.001 0.000 0.273 184 L C 0.641 177.593 176.870 0.137 0.000 1.152 184 L CA 0.973 55.895 54.840 0.137 0.000 0.855 184 L CB 0.158 42.307 42.059 0.150 0.000 1.129 184 L HN 0.593 nan 8.230 nan 0.000 0.463 185 T N 1.484 116.075 114.554 0.062 0.000 2.916 185 T HA 0.444 4.794 4.350 -0.001 0.000 0.292 185 T C 1.173 175.864 174.700 -0.015 0.000 1.064 185 T CA -0.845 61.247 62.100 -0.013 0.000 1.011 185 T CB 0.783 69.663 68.868 0.019 0.000 1.152 185 T HN 0.466 nan 8.240 nan 0.000 0.510 186 L N 0.265 121.436 121.223 -0.087 0.000 2.027 186 L HA -0.003 4.336 4.340 -0.001 0.000 0.206 186 L C 2.779 179.771 176.870 0.204 0.000 1.074 186 L CA 1.425 56.259 54.840 -0.010 0.000 0.745 186 L CB -0.640 41.310 42.059 -0.182 0.000 0.898 186 L HN 0.742 nan 8.230 nan 0.000 0.433 187 E N 0.148 120.424 120.200 0.126 0.000 2.171 187 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 187 E C 2.289 178.985 176.600 0.160 0.000 0.997 187 E CA 1.709 58.191 56.400 0.136 0.000 0.810 187 E CB -0.214 29.534 29.700 0.080 0.000 0.738 187 E HN 0.540 nan 8.360 nan 0.000 0.467 188 S N 0.114 115.916 115.700 0.171 0.000 2.388 188 S HA -0.032 4.438 4.470 -0.001 0.000 0.223 188 S C 2.072 176.890 174.600 0.363 0.000 1.034 188 S CA 0.463 58.799 58.200 0.227 0.000 0.963 188 S CB -0.382 62.936 63.200 0.197 0.000 0.827 188 S HN 0.190 nan 8.310 nan 0.000 0.481 189 I N 2.755 123.526 120.570 0.334 0.000 2.208 189 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 189 I C 3.066 179.444 176.117 0.436 0.000 1.097 189 I CA 1.302 62.846 61.300 0.407 0.000 1.363 189 I CB -0.941 37.291 38.000 0.387 0.000 1.051 189 I HN 0.441 nan 8.210 nan 0.000 0.413 190 A N 0.873 123.902 122.820 0.347 0.000 2.139 190 A HA -0.215 4.104 4.320 -0.001 0.000 0.221 190 A C 2.139 179.753 177.584 0.050 0.000 1.159 190 A CA 1.491 53.588 52.037 0.099 0.000 0.662 190 A CB -0.534 18.516 19.000 0.084 0.000 0.796 190 A HN 0.422 nan 8.150 nan 0.000 0.463 191 K N -2.031 118.431 120.400 0.103 0.000 2.525 191 K HA -0.002 4.318 4.320 -0.001 0.000 0.192 191 K C -0.638 175.766 176.600 -0.325 0.000 1.029 191 K CA 0.171 56.359 56.287 -0.164 0.000 1.029 191 K CB 0.072 32.387 32.500 -0.309 0.000 0.814 191 K HN 0.666 nan 8.250 nan 0.000 0.503 192 W N 0.809 122.127 121.300 0.031 0.000 2.719 192 W HA 0.299 4.959 4.660 -0.001 0.000 0.352 192 W C -2.497 174.028 176.519 0.010 0.000 1.085 192 W CA -2.731 54.643 57.345 0.048 0.000 1.187 192 W CB 0.376 29.894 29.460 0.096 0.000 1.417 192 W HN -0.284 nan 8.180 nan 0.000 0.557 193 P HA 0.103 nan 4.420 nan 0.000 0.271 193 P C -0.502 176.869 177.300 0.118 0.000 1.226 193 P CA 0.106 63.286 63.100 0.134 0.000 0.765 193 P CB 0.533 32.305 31.700 0.120 0.000 0.835 194 L N 4.587 125.841 121.223 0.051 0.000 2.357 194 L HA 0.455 4.794 4.340 -0.001 0.000 0.273 194 L C 0.337 177.205 176.870 -0.003 0.000 1.080 194 L CA -0.527 54.329 54.840 0.028 0.000 0.803 194 L CB 0.959 43.017 42.059 -0.002 0.000 1.174 194 L HN 0.330 nan 8.230 nan 0.000 0.443 195 I N 2.239 122.797 120.570 -0.020 0.000 2.411 195 I HA 0.354 4.524 4.170 -0.001 0.000 0.284 195 I C -0.011 176.034 176.117 -0.120 0.000 1.012 195 I CA 0.161 61.428 61.300 -0.054 0.000 1.119 195 I CB 1.982 39.969 38.000 -0.023 0.000 1.261 195 I HN 0.581 nan 8.210 nan 0.000 0.448 196 T N 3.789 118.249 114.554 -0.158 0.000 2.637 196 T HA 0.457 4.807 4.350 -0.001 0.000 0.303 196 T C -1.262 173.273 174.700 -0.274 0.000 1.288 196 T CA -0.439 61.488 62.100 -0.289 0.000 1.040 196 T CB 0.668 69.432 68.868 -0.174 0.000 1.644 196 T HN 0.196 nan 8.240 nan 0.000 0.480 197 Y N 1.831 122.150 120.300 0.032 0.000 2.336 197 Y HA 0.472 5.021 4.550 -0.001 0.000 0.331 197 Y C 1.643 177.561 175.900 0.030 0.000 1.211 197 Y CA -0.644 57.483 58.100 0.045 0.000 1.346 197 Y CB 0.466 38.982 38.460 0.093 0.000 1.271 197 Y HN 0.287 nan 8.280 nan 0.000 0.538 198 R N 1.142 121.760 120.500 0.196 0.000 2.861 198 R HA -0.033 4.306 4.340 -0.001 0.000 0.268 198 R C -0.170 176.203 176.300 0.121 0.000 1.027 198 R CA -0.368 55.801 56.100 0.115 0.000 1.163 198 R CB 0.226 30.579 30.300 0.088 0.000 1.060 198 R HN 0.696 nan 8.270 nan 0.000 0.483 199 Q N -0.385 119.462 119.800 0.079 0.000 2.330 199 Q HA 0.109 4.448 4.340 -0.001 0.000 0.279 199 Q C 0.721 176.761 176.000 0.068 0.000 1.024 199 Q CA 1.485 57.330 55.803 0.070 0.000 0.900 199 Q CB 0.681 29.448 28.738 0.048 0.000 1.221 199 Q HN 0.829 nan 8.270 nan 0.000 0.396 200 G N 3.140 111.980 108.800 0.068 0.000 2.143 200 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.249 200 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.249 200 G C -0.112 174.825 174.900 0.062 0.000 0.981 200 G CA 0.359 45.493 45.100 0.057 0.000 0.665 200 G HN 0.753 nan 8.290 nan 0.000 0.528 201 I N -2.594 118.022 120.570 0.076 0.000 2.686 201 I HA 0.652 4.821 4.170 -0.001 0.000 0.295 201 I C 0.547 176.659 176.117 -0.008 0.000 1.114 201 I CA 0.097 61.424 61.300 0.045 0.000 1.038 201 I CB 1.790 39.818 38.000 0.045 0.000 1.238 201 I HN 0.504 nan 8.210 nan 0.000 0.420 202 T N 3.993 118.508 114.554 -0.066 0.000 3.720 202 T HA -0.147 4.202 4.350 -0.001 0.000 0.381 202 T C 1.005 175.860 174.700 0.258 0.000 0.763 202 T CA 1.152 63.192 62.100 -0.100 0.000 1.957 202 T CB -2.071 66.206 68.868 -0.986 0.000 1.767 202 T HN 2.212 nan 8.240 nan 0.000 0.743 203 G N 0.473 109.418 108.800 0.241 0.000 2.160 203 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.251 203 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.251 203 G C 0.809 175.844 174.900 0.225 0.000 1.008 203 G CA 1.025 46.261 45.100 0.227 0.000 0.724 203 G HN 0.860 nan 8.290 nan 0.000 0.514 204 R N 1.718 122.327 120.500 0.182 0.000 2.105 204 R HA -0.102 4.238 4.340 -0.001 0.000 0.239 204 R C 2.830 179.170 176.300 0.068 0.000 1.135 204 R CA 2.863 59.039 56.100 0.127 0.000 0.967 204 R CB -0.729 29.660 30.300 0.149 0.000 0.861 204 R HN 0.861 nan 8.270 nan 0.000 0.442 205 S N -0.408 115.335 115.700 0.072 0.000 2.399 205 S HA -0.092 4.378 4.470 -0.001 0.000 0.231 205 S C 1.906 176.538 174.600 0.053 0.000 1.022 205 S CA 0.755 58.990 58.200 0.059 0.000 0.983 205 S CB -0.264 62.966 63.200 0.050 0.000 0.803 205 S HN 0.190 nan 8.310 nan 0.000 0.480 206 R N 1.737 122.262 120.500 0.042 0.000 2.083 206 R HA 0.142 4.482 4.340 -0.001 0.000 0.237 206 R C 2.284 178.613 176.300 0.048 0.000 1.137 206 R CA 1.451 57.578 56.100 0.044 0.000 0.951 206 R CB -1.112 29.214 30.300 0.045 0.000 0.851 206 R HN 0.478 nan 8.270 nan 0.000 0.434 207 I N 0.905 121.423 120.570 -0.087 0.000 2.127 207 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 207 I C 1.363 177.601 176.117 0.201 0.000 1.075 207 I CA 1.573 62.821 61.300 -0.086 0.000 1.334 207 I CB -1.060 36.847 38.000 -0.154 0.000 1.040 207 I HN 0.119 nan 8.210 nan 0.000 0.405 208 D N 1.293 121.797 120.400 0.173 0.000 2.104 208 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 208 D C 1.810 178.225 176.300 0.191 0.000 0.994 208 D CA 1.352 55.480 54.000 0.214 0.000 0.830 208 D CB -0.345 40.530 40.800 0.124 0.000 0.959 208 D HN 0.314 nan 8.370 nan 0.000 0.452 209 D N 0.451 120.924 120.400 0.123 0.000 2.117 209 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 209 D C 2.022 178.367 176.300 0.075 0.000 0.987 209 D CA 1.267 55.320 54.000 0.089 0.000 0.829 209 D CB -0.392 40.444 40.800 0.061 0.000 0.961 209 D HN 0.142 nan 8.370 nan 0.000 0.460 210 A N 0.459 123.316 122.820 0.062 0.000 1.851 210 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 210 A C 2.207 179.742 177.584 -0.082 0.000 1.195 210 A CA 1.323 53.321 52.037 -0.065 0.000 0.622 210 A CB -1.269 17.657 19.000 -0.124 0.000 0.831 210 A HN 0.220 nan 8.150 nan 0.000 0.444 211 F N 0.085 120.091 119.950 0.092 0.000 2.161 211 F HA -0.153 4.373 4.527 -0.001 0.000 0.300 211 F C 2.829 178.650 175.800 0.035 0.000 1.089 211 F CA 0.899 58.935 58.000 0.060 0.000 1.282 211 F CB -0.249 38.797 39.000 0.076 0.000 1.010 211 F HN 0.286 nan 8.300 nan 0.000 0.485 212 A N 0.358 123.303 122.820 0.209 0.000 1.933 212 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 212 A C 2.153 179.783 177.584 0.078 0.000 1.175 212 A CA 1.514 53.624 52.037 0.122 0.000 0.628 212 A CB -0.697 18.359 19.000 0.094 0.000 0.814 212 A HN 0.313 nan 8.150 nan 0.000 0.444 213 R N -0.461 120.072 120.500 0.055 0.000 2.139 213 R HA -0.102 4.237 4.340 -0.001 0.000 0.243 213 R C 1.210 177.527 176.300 0.029 0.000 1.145 213 R CA 1.396 57.511 56.100 0.026 0.000 0.976 213 R CB -0.086 30.212 30.300 -0.004 0.000 0.866 213 R HN 0.279 nan 8.270 nan 0.000 0.449 214 K N -0.987 119.444 120.400 0.052 0.000 2.374 214 K HA 0.144 4.464 4.320 -0.001 0.000 0.196 214 K C 0.909 177.549 176.600 0.067 0.000 1.023 214 K CA 0.772 57.093 56.287 0.056 0.000 1.103 214 K CB 1.244 33.789 32.500 0.075 0.000 0.848 214 K HN 0.386 nan 8.250 nan 0.000 0.528 215 G N 1.497 110.340 108.800 0.071 0.000 2.141 215 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 215 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 215 G C -0.112 174.822 174.900 0.057 0.000 0.982 215 G CA -0.062 45.070 45.100 0.054 0.000 0.662 215 G HN 0.194 nan 8.290 nan 0.000 0.527 216 L N -0.035 121.242 121.223 0.091 0.000 2.331 216 L HA 0.769 5.109 4.340 -0.001 0.000 0.275 216 L C 0.631 177.522 176.870 0.036 0.000 1.022 216 L CA -1.165 53.711 54.840 0.060 0.000 0.812 216 L CB 1.664 43.777 42.059 0.090 0.000 1.257 216 L HN 0.040 nan 8.230 nan 0.000 0.435 217 L N 1.922 123.123 121.223 -0.036 0.000 2.343 217 L HA 0.657 4.996 4.340 -0.001 0.000 0.275 217 L C 0.300 177.024 176.870 -0.243 0.000 1.056 217 L CA -0.351 54.437 54.840 -0.087 0.000 0.804 217 L CB 1.496 43.521 42.059 -0.057 0.000 1.203 217 L HN 0.687 nan 8.230 nan 0.000 0.440 218 A N 0.902 123.507 122.820 -0.359 0.000 2.331 218 A HA 0.237 4.557 4.320 -0.001 0.000 0.283 218 A C -0.403 177.042 177.584 -0.232 0.000 1.142 218 A CA -0.421 51.314 52.037 -0.504 0.000 0.812 218 A CB 0.314 18.936 19.000 -0.630 0.000 1.074 218 A HN 0.696 nan 8.150 nan 0.000 0.497 219 D N 2.874 123.165 120.400 -0.181 0.000 2.416 219 D HA 0.153 4.792 4.640 -0.001 0.000 0.240 219 D C -0.159 176.102 176.300 -0.065 0.000 1.250 219 D CA -0.086 53.858 54.000 -0.094 0.000 0.967 219 D CB -0.173 40.589 40.800 -0.063 0.000 1.059 219 D HN 0.254 nan 8.370 nan 0.000 0.512 220 I N 4.981 125.515 120.570 -0.060 0.000 2.352 220 I HA -0.010 4.160 4.170 -0.001 0.000 0.290 220 I C 1.530 177.625 176.117 -0.036 0.000 1.036 220 I CA -0.294 60.980 61.300 -0.044 0.000 1.336 220 I CB 1.233 39.209 38.000 -0.040 0.000 1.407 220 I HN 0.273 nan 8.210 nan 0.000 0.497 221 V N 4.879 124.774 119.914 -0.030 0.000 3.661 221 V HA 0.351 4.471 4.120 -0.001 0.000 0.271 221 V C 0.357 176.411 176.094 -0.066 0.000 1.315 221 V CA 0.146 62.424 62.300 -0.036 0.000 1.072 221 V CB 0.322 32.136 31.823 -0.015 0.000 0.830 221 V HN 0.555 nan 8.190 nan 0.000 0.443 222 L N 0.650 121.829 121.223 -0.074 0.000 2.482 222 L HA 0.641 4.981 4.340 -0.001 0.000 0.269 222 L C -0.534 176.285 176.870 -0.085 0.000 0.967 222 L CA -0.038 54.736 54.840 -0.110 0.000 0.851 222 L CB 2.171 44.137 42.059 -0.155 0.000 1.242 222 L HN 0.040 nan 8.230 nan 0.000 0.404 223 S N 3.587 119.245 115.700 -0.070 0.000 2.410 223 S HA 0.745 5.215 4.470 -0.001 0.000 0.304 223 S C -0.003 174.579 174.600 -0.031 0.000 1.095 223 S CA -0.369 57.809 58.200 -0.036 0.000 1.089 223 S CB 1.038 64.228 63.200 -0.017 0.000 0.968 223 S HN 0.669 nan 8.310 nan 0.000 0.480 224 A N 3.189 125.998 122.820 -0.019 0.000 2.311 224 A HA 0.536 4.856 4.320 -0.001 0.000 0.334 224 A C 0.488 178.133 177.584 0.101 0.000 1.139 224 A CA -0.565 51.472 52.037 0.000 0.000 0.830 224 A CB 0.861 19.823 19.000 -0.062 0.000 1.234 224 A HN 0.773 nan 8.150 nan 0.000 0.483 225 Q N -0.576 119.271 119.800 0.078 0.000 2.319 225 Q HA 0.156 4.496 4.340 -0.001 0.000 0.209 225 Q C -1.006 175.051 176.000 0.095 0.000 0.884 225 Q CA 0.759 56.620 55.803 0.097 0.000 0.938 225 Q CB 0.382 29.143 28.738 0.039 0.000 1.098 225 Q HN 0.935 nan 8.270 nan 0.000 0.517 226 D N -4.027 116.420 120.400 0.078 0.000 2.683 226 D HA 0.114 4.754 4.640 -0.001 0.000 0.246 226 D C -0.196 176.137 176.300 0.056 0.000 1.238 226 D CA -0.556 53.418 54.000 -0.044 0.000 0.759 226 D CB 0.613 40.961 40.800 -0.752 0.000 1.349 226 D HN -0.253 nan 8.370 nan 0.000 0.426 227 S N -0.266 115.552 115.700 0.196 0.000 2.423 227 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 227 S C 1.122 175.802 174.600 0.132 0.000 1.014 227 S CA 0.866 59.189 58.200 0.204 0.000 0.965 227 S CB -0.342 63.064 63.200 0.344 0.000 0.785 227 S HN 0.529 nan 8.310 nan 0.000 0.495 228 D N 1.274 121.752 120.400 0.131 0.000 2.117 228 D HA -0.066 4.574 4.640 -0.001 0.000 0.197 228 D C 1.999 178.343 176.300 0.073 0.000 0.987 228 D CA 0.941 55.013 54.000 0.119 0.000 0.829 228 D CB -0.053 40.827 40.800 0.133 0.000 0.961 228 D HN 0.210 nan 8.370 nan 0.000 0.460 229 V N 1.648 121.597 119.914 0.057 0.000 2.307 229 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 229 V C 2.582 178.776 176.094 0.167 0.000 1.045 229 V CA 0.997 63.374 62.300 0.129 0.000 1.024 229 V CB -0.328 31.548 31.823 0.088 0.000 0.651 229 V HN 0.195 nan 8.190 nan 0.000 0.449 230 I N -0.130 120.475 120.570 0.058 0.000 2.151 230 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 230 I C 2.585 178.734 176.117 0.053 0.000 1.080 230 I CA 1.921 63.234 61.300 0.022 0.000 1.339 230 I CB -0.560 37.381 38.000 -0.099 0.000 1.039 230 I HN 0.320 nan 8.210 nan 0.000 0.409 231 K N 0.144 120.567 120.400 0.038 0.000 2.057 231 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 231 K C 2.107 178.702 176.600 -0.008 0.000 1.049 231 K CA 1.839 58.138 56.287 0.018 0.000 0.931 231 K CB -0.425 32.090 32.500 0.024 0.000 0.714 231 K HN 0.305 nan 8.250 nan 0.000 0.440 232 T N 0.476 115.013 114.554 -0.028 0.000 2.720 232 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 232 T C 1.478 175.989 174.700 -0.316 0.000 1.037 232 T CA 1.474 63.459 62.100 -0.192 0.000 1.144 232 T CB -0.247 68.444 68.868 -0.296 0.000 0.864 232 T HN 0.257 nan 8.240 nan 0.000 0.444 233 Y N 0.026 120.321 120.300 -0.009 0.000 2.503 233 Y HA 0.140 4.690 4.550 -0.000 0.000 0.278 233 Y C 2.303 178.202 175.900 -0.002 0.000 1.111 233 Y CA -0.139 57.957 58.100 -0.005 0.000 1.270 233 Y CB 0.007 38.460 38.460 -0.010 0.000 1.063 233 Y HN 0.006 nan 8.280 nan 0.000 0.548 234 V N -0.398 119.567 119.914 0.085 0.000 2.323 234 V HA -0.275 3.845 4.120 -0.001 0.000 0.244 234 V C 2.487 178.593 176.094 0.020 0.000 1.041 234 V CA 1.725 64.052 62.300 0.046 0.000 1.025 234 V CB -1.228 30.604 31.823 0.014 0.000 0.656 234 V HN 0.409 nan 8.190 nan 0.000 0.451 235 A N -0.224 122.587 122.820 -0.015 0.000 1.978 235 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 235 A C 2.133 179.696 177.584 -0.036 0.000 1.170 235 A CA 1.975 53.991 52.037 -0.035 0.000 0.636 235 A CB -0.516 18.446 19.000 -0.062 0.000 0.810 235 A HN 0.456 nan 8.150 nan 0.000 0.448 236 L N -1.720 119.473 121.223 -0.050 0.000 2.395 236 L HA 0.245 4.584 4.340 -0.001 0.000 0.218 236 L C 1.611 178.497 176.870 0.026 0.000 1.130 236 L CA 1.776 56.590 54.840 -0.043 0.000 0.826 236 L CB 0.057 42.049 42.059 -0.113 0.000 0.941 236 L HN 0.656 nan 8.230 nan 0.000 0.451 237 G N -2.057 106.778 108.800 0.057 0.000 2.229 237 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.189 237 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.189 237 G C 0.774 175.740 174.900 0.110 0.000 1.000 237 G CA 0.266 45.413 45.100 0.080 0.000 0.663 237 G HN 0.232 nan 8.290 nan 0.000 0.493 238 L N 0.866 122.167 121.223 0.131 0.000 2.201 238 L HA 0.521 4.860 4.340 -0.001 0.000 0.212 238 L C 1.577 178.521 176.870 0.124 0.000 1.105 238 L CA 2.970 57.892 54.840 0.137 0.000 0.775 238 L CB -0.130 42.039 42.059 0.183 0.000 0.913 238 L HN 1.167 nan 8.230 nan 0.000 0.440 239 G N -1.765 107.110 108.800 0.125 0.000 2.323 239 G HA2 0.260 4.220 3.960 -0.001 0.000 0.291 239 G HA3 0.260 4.220 3.960 -0.001 0.000 0.291 239 G C -1.499 173.440 174.900 0.065 0.000 1.278 239 G CA -0.213 44.965 45.100 0.129 0.000 0.860 239 G HN 0.198 nan 8.290 nan 0.000 0.504 240 I N -1.314 119.268 120.570 0.020 0.000 2.562 240 I HA 0.870 5.040 4.170 -0.001 0.000 0.301 240 I C 0.376 176.468 176.117 -0.042 0.000 1.003 240 I CA -1.018 60.230 61.300 -0.087 0.000 1.127 240 I CB 2.099 39.951 38.000 -0.246 0.000 1.304 240 I HN 0.827 nan 8.210 nan 0.000 0.446 241 G N 5.425 114.193 108.800 -0.054 0.000 2.388 241 G HA2 0.637 4.597 3.960 -0.001 0.000 0.330 241 G HA3 0.637 4.597 3.960 -0.001 0.000 0.330 241 G C -1.026 173.853 174.900 -0.035 0.000 1.142 241 G CA -0.834 44.236 45.100 -0.050 0.000 0.908 241 G HN 0.619 nan 8.290 nan 0.000 0.473 242 L N 2.240 123.429 121.223 -0.057 0.000 2.276 242 L HA 0.535 4.875 4.340 -0.001 0.000 0.286 242 L C 0.125 176.999 176.870 0.007 0.000 1.024 242 L CA -0.853 53.972 54.840 -0.024 0.000 0.826 242 L CB 1.401 43.383 42.059 -0.128 0.000 1.211 242 L HN 0.446 nan 8.230 nan 0.000 0.422 243 V N 0.616 120.611 119.914 0.136 0.000 3.074 243 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 243 V C 0.204 176.501 176.094 0.338 0.000 1.117 243 V CA -1.024 61.409 62.300 0.222 0.000 1.014 243 V CB 1.736 33.600 31.823 0.069 0.000 1.057 243 V HN 0.697 nan 8.190 nan 0.000 0.438 244 A N 1.360 124.347 122.820 0.278 0.000 2.462 244 A HA 0.374 4.694 4.320 -0.001 0.000 0.243 244 A C 1.138 178.692 177.584 -0.049 0.000 1.076 244 A CA 0.425 52.443 52.037 -0.032 0.000 0.773 244 A CB -0.114 18.526 19.000 -0.600 0.000 1.010 244 A HN 1.207 nan 8.150 nan 0.000 0.493 245 E N 2.042 122.267 120.200 0.042 0.000 2.153 245 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 245 E C 1.455 177.988 176.600 -0.112 0.000 0.988 245 E CA 1.172 57.583 56.400 0.017 0.000 0.811 245 E CB -0.261 29.505 29.700 0.111 0.000 0.746 245 E HN 0.828 nan 8.360 nan 0.000 0.466 246 Q N 1.858 121.550 119.800 -0.179 0.000 2.291 246 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 246 Q C 2.136 177.854 176.000 -0.470 0.000 0.976 246 Q CA 1.804 57.461 55.803 -0.244 0.000 0.875 246 Q CB -0.590 28.024 28.738 -0.206 0.000 0.927 246 Q HN 0.388 nan 8.270 nan 0.000 0.450 247 S N 1.346 116.642 115.700 -0.674 0.000 2.537 247 S HA -0.071 4.399 4.470 -0.001 0.000 0.240 247 S C 1.051 175.181 174.600 -0.783 0.000 0.981 247 S CA 0.413 57.818 58.200 -1.326 0.000 0.948 247 S CB -0.590 62.178 63.200 -0.720 0.000 0.759 247 S HN 0.458 nan 8.310 nan 0.000 0.531 248 S N 1.680 117.149 115.700 -0.386 0.000 2.686 248 S HA 0.510 4.980 4.470 -0.001 0.000 0.324 248 S C 0.659 175.183 174.600 -0.126 0.000 1.172 248 S CA -0.464 57.622 58.200 -0.191 0.000 1.127 248 S CB -0.307 62.828 63.200 -0.108 0.000 1.338 248 S HN 0.547 nan 8.310 nan 0.000 0.547 249 G N 2.024 110.782 108.800 -0.069 0.000 2.491 249 G HA2 0.218 4.177 3.960 -0.001 0.000 0.238 249 G HA3 0.218 4.177 3.960 -0.001 0.000 0.238 249 G C 0.616 175.532 174.900 0.027 0.000 1.277 249 G CA -0.481 44.641 45.100 0.037 0.000 0.851 249 G HN 0.643 nan 8.290 nan 0.000 0.573 250 E N -0.026 120.198 120.200 0.040 0.000 2.072 250 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 250 E C 1.372 177.991 176.600 0.031 0.000 0.982 250 E CA 0.924 57.340 56.400 0.026 0.000 0.803 250 E CB 0.077 29.792 29.700 0.025 0.000 0.755 250 E HN 0.621 nan 8.360 nan 0.000 0.453 251 Q N 1.819 121.646 119.800 0.046 0.000 2.441 251 Q HA 0.171 4.511 4.340 -0.001 0.000 0.234 251 Q C -0.186 175.848 176.000 0.057 0.000 1.078 251 Q CA -0.177 55.652 55.803 0.044 0.000 0.907 251 Q CB 0.809 29.574 28.738 0.045 0.000 1.269 251 Q HN 0.083 nan 8.270 nan 0.000 0.502 252 E N 1.802 122.025 120.200 0.040 0.000 2.413 252 E HA 0.328 4.678 4.350 -0.001 0.000 0.277 252 E C -1.460 175.154 176.600 0.022 0.000 0.958 252 E CA -0.784 55.640 56.400 0.040 0.000 0.779 252 E CB 1.347 31.065 29.700 0.031 0.000 1.278 252 E HN 0.323 nan 8.360 nan 0.000 0.456 253 E N 1.520 121.731 120.200 0.019 0.000 2.073 253 E HA 0.469 4.818 4.350 -0.001 0.000 0.269 253 E C -1.003 175.594 176.600 -0.005 0.000 0.917 253 E CA -0.337 56.064 56.400 0.001 0.000 0.757 253 E CB 1.270 30.968 29.700 -0.003 0.000 1.111 253 E HN 0.356 nan 8.360 nan 0.000 0.410 254 E N 2.549 122.743 120.200 -0.010 0.000 2.287 254 E HA 0.252 4.602 4.350 -0.001 0.000 0.274 254 E C -0.872 175.712 176.600 -0.027 0.000 0.896 254 E CA -0.381 56.015 56.400 -0.007 0.000 0.788 254 E CB 1.662 31.369 29.700 0.012 0.000 1.244 254 E HN 0.370 nan 8.360 nan 0.000 0.408 255 N N 4.281 122.942 118.700 -0.066 0.000 2.599 255 N HA 0.287 5.027 4.740 -0.001 0.000 0.309 255 N C -1.465 173.986 175.510 -0.097 0.000 1.743 255 N CA 0.118 53.030 53.050 -0.229 0.000 0.918 255 N CB 0.518 38.841 38.487 -0.273 0.000 1.339 255 N HN 0.349 nan 8.380 nan 0.000 0.493 256 L N 1.209 122.529 121.223 0.161 0.000 2.549 256 L HA 0.530 4.870 4.340 -0.001 0.000 0.259 256 L C -0.613 176.345 176.870 0.146 0.000 0.934 256 L CA -0.794 54.143 54.840 0.161 0.000 0.865 256 L CB 2.226 44.314 42.059 0.050 0.000 1.352 256 L HN -0.044 nan 8.230 nan 0.000 0.410 257 I N 0.898 121.520 120.570 0.087 0.000 2.664 257 I HA 0.525 4.695 4.170 -0.001 0.000 0.308 257 I C -0.141 175.978 176.117 0.003 0.000 0.984 257 I CA -0.792 60.520 61.300 0.020 0.000 1.213 257 I CB 1.389 39.372 38.000 -0.028 0.000 1.379 257 I HN 0.608 nan 8.210 nan 0.000 0.501 258 R N 4.043 124.543 120.500 -0.000 0.000 2.393 258 R HA 0.696 5.035 4.340 -0.001 0.000 0.310 258 R C -1.091 175.213 176.300 0.006 0.000 0.968 258 R CA -0.791 55.311 56.100 0.004 0.000 0.867 258 R CB 1.807 32.114 30.300 0.011 0.000 1.124 258 R HN 0.471 nan 8.270 nan 0.000 0.450 259 L N 1.406 122.638 121.223 0.015 0.000 2.325 259 L HA 0.339 4.679 4.340 -0.001 0.000 0.278 259 L C -0.034 176.875 176.870 0.064 0.000 1.023 259 L CA -1.104 53.751 54.840 0.025 0.000 0.811 259 L CB 1.449 43.518 42.059 0.017 0.000 1.249 259 L HN 0.510 nan 8.230 nan 0.000 0.431 260 D N 0.951 121.386 120.400 0.057 0.000 2.390 260 D HA 0.154 4.794 4.640 -0.001 0.000 0.249 260 D C 0.418 176.816 176.300 0.162 0.000 1.144 260 D CA -0.000 54.048 54.000 0.081 0.000 0.880 260 D CB 1.104 41.917 40.800 0.021 0.000 1.182 260 D HN 0.647 nan 8.370 nan 0.000 0.451 261 T N 0.348 115.027 114.554 0.208 0.000 3.393 261 T HA 0.255 4.605 4.350 -0.001 0.000 0.298 261 T C 1.203 176.000 174.700 0.162 0.000 1.004 261 T CA -0.574 61.666 62.100 0.234 0.000 0.956 261 T CB -0.083 68.975 68.868 0.317 0.000 1.182 261 T HN 0.318 nan 8.240 nan 0.000 0.497 262 R N 1.131 121.677 120.500 0.078 0.000 2.148 262 R HA -0.058 4.282 4.340 -0.001 0.000 0.227 262 R C 2.313 178.542 176.300 -0.118 0.000 1.103 262 R CA 1.573 57.524 56.100 -0.248 0.000 0.983 262 R CB -0.441 29.561 30.300 -0.497 0.000 0.874 262 R HN 0.638 nan 8.270 nan 0.000 0.451 263 H N -0.022 118.945 119.070 -0.171 0.000 2.559 263 H HA 0.028 4.584 4.556 -0.000 0.000 0.273 263 H C 1.438 176.645 175.328 -0.203 0.000 1.000 263 H CA 0.808 56.766 56.048 -0.150 0.000 1.195 263 H CB -0.059 29.632 29.762 -0.118 0.000 1.368 263 H HN 0.238 nan 8.280 nan 0.000 0.592 264 L N -0.975 119.866 121.223 -0.637 0.000 2.362 264 L HA 0.226 4.566 4.340 -0.001 0.000 0.204 264 L C 0.120 176.481 176.870 -0.849 0.000 1.060 264 L CA 0.121 54.403 54.840 -0.930 0.000 0.827 264 L CB 0.132 41.382 42.059 -1.349 0.000 1.027 264 L HN -0.030 nan 8.230 nan 0.000 0.474 265 F N -0.551 119.340 119.950 -0.099 0.000 2.523 265 F HA 0.375 4.902 4.527 -0.001 0.000 0.329 265 F C 0.259 176.107 175.800 0.080 0.000 1.061 265 F CA -1.319 56.666 58.000 -0.024 0.000 0.967 265 F CB 0.543 39.565 39.000 0.037 0.000 1.218 265 F HN -0.211 nan 8.300 nan 0.000 0.480 266 D N 0.398 120.935 120.400 0.227 0.000 2.398 266 D HA 0.445 5.085 4.640 -0.001 0.000 0.247 266 D C -0.074 176.219 176.300 -0.010 0.000 1.227 266 D CA -0.057 54.016 54.000 0.120 0.000 0.980 266 D CB 0.859 41.679 40.800 0.034 0.000 1.106 266 D HN 0.635 nan 8.370 nan 0.000 0.493 267 A N 0.993 123.685 122.820 -0.212 0.000 2.351 267 A HA 0.320 4.640 4.320 -0.001 0.000 0.257 267 A C 0.322 177.526 177.584 -0.633 0.000 1.087 267 A CA -0.424 51.192 52.037 -0.703 0.000 0.798 267 A CB 0.270 18.919 19.000 -0.586 0.000 1.033 267 A HN 0.523 nan 8.150 nan 0.000 0.488 268 N N -0.325 117.760 118.700 -1.025 0.000 2.518 268 N HA 0.572 5.311 4.740 -0.001 0.000 0.284 268 N C -1.104 173.889 175.510 -0.862 0.000 1.230 268 N CA -0.320 52.112 53.050 -1.029 0.000 0.941 268 N CB 1.761 39.208 38.487 -1.733 0.000 1.219 268 N HN 0.553 nan 8.380 nan 0.000 0.560 269 T N 0.472 114.655 114.554 -0.619 0.000 2.928 269 T HA 0.255 4.605 4.350 -0.001 0.000 0.296 269 T C -0.252 174.068 174.700 -0.634 0.000 1.000 269 T CA -0.503 61.181 62.100 -0.693 0.000 0.989 269 T CB 1.708 69.977 68.868 -0.999 0.000 1.005 269 T HN 0.099 nan 8.240 nan 0.000 0.442 270 V N 3.546 123.102 119.914 -0.596 0.000 2.530 270 V HA 0.333 4.453 4.120 -0.001 0.000 0.282 270 V C -0.671 175.256 176.094 -0.279 0.000 1.048 270 V CA -0.423 61.645 62.300 -0.386 0.000 0.997 270 V CB 0.455 31.901 31.823 -0.627 0.000 0.987 270 V HN 0.818 nan 8.190 nan 0.000 0.477 271 W N 4.709 126.073 121.300 0.108 0.000 2.529 271 W HA 0.629 5.289 4.660 -0.000 0.000 0.321 271 W C -0.434 176.186 176.519 0.168 0.000 1.047 271 W CA -0.700 56.722 57.345 0.128 0.000 1.216 271 W CB 1.264 30.756 29.460 0.052 0.000 1.357 271 W HN 0.361 nan 8.180 nan 0.000 0.489 272 L N 4.260 125.752 121.223 0.448 0.000 2.325 272 L HA 0.529 4.869 4.340 -0.001 0.000 0.284 272 L C 0.840 177.895 176.870 0.308 0.000 1.089 272 L CA -0.240 54.795 54.840 0.324 0.000 0.836 272 L CB -0.044 42.184 42.059 0.282 0.000 1.184 272 L HN 0.561 nan 8.230 nan 0.000 0.444 273 G N 4.628 113.538 108.800 0.183 0.000 2.388 273 G HA2 0.770 4.730 3.960 -0.001 0.000 0.330 273 G HA3 0.770 4.730 3.960 -0.001 0.000 0.330 273 G C -0.951 173.988 174.900 0.064 0.000 1.142 273 G CA -0.456 44.702 45.100 0.095 0.000 0.908 273 G HN 0.392 nan 8.290 nan 0.000 0.473 274 L N 0.772 122.029 121.223 0.056 0.000 2.445 274 L HA 0.461 4.801 4.340 -0.001 0.000 0.262 274 L C 0.140 177.013 176.870 0.005 0.000 0.974 274 L CA -1.095 53.760 54.840 0.024 0.000 0.822 274 L CB 2.742 44.848 42.059 0.080 0.000 1.339 274 L HN 0.526 nan 8.230 nan 0.000 0.409 275 K N 2.888 123.276 120.400 -0.021 0.000 2.451 275 K HA 0.123 4.443 4.320 -0.001 0.000 0.280 275 K C 0.065 176.673 176.600 0.013 0.000 1.020 275 K CA -0.274 56.003 56.287 -0.017 0.000 1.008 275 K CB 0.760 33.244 32.500 -0.028 0.000 0.917 275 K HN 0.544 nan 8.250 nan 0.000 0.478 276 R N 2.522 123.026 120.500 0.007 0.000 2.679 276 R HA 0.018 4.358 4.340 -0.001 0.000 0.268 276 R C 0.385 176.708 176.300 0.039 0.000 1.044 276 R CA 1.281 57.397 56.100 0.027 0.000 1.105 276 R CB 0.146 30.446 30.300 -0.001 0.000 0.989 276 R HN 0.949 nan 8.270 nan 0.000 0.447 277 G N 2.326 111.163 108.800 0.063 0.000 2.305 277 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.287 277 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.287 277 G C -0.433 174.503 174.900 0.060 0.000 1.036 277 G CA 0.851 45.986 45.100 0.058 0.000 0.887 277 G HN 0.596 nan 8.290 nan 0.000 0.505 278 Q N -0.533 119.317 119.800 0.083 0.000 2.292 278 Q HA 0.671 5.010 4.340 -0.001 0.000 0.270 278 Q C 0.365 176.430 176.000 0.107 0.000 1.024 278 Q CA -0.889 54.950 55.803 0.060 0.000 0.768 278 Q CB 0.968 29.715 28.738 0.015 0.000 1.250 278 Q HN 0.321 nan 8.270 nan 0.000 0.447 279 L N 2.790 124.073 121.223 0.101 0.000 2.482 279 L HA 0.267 4.606 4.340 -0.001 0.000 0.273 279 L C 0.321 177.227 176.870 0.060 0.000 1.228 279 L CA -0.111 54.825 54.840 0.160 0.000 0.827 279 L CB 0.423 42.546 42.059 0.106 0.000 1.099 279 L HN 0.596 nan 8.230 nan 0.000 0.494 280 Q N 1.300 121.157 119.800 0.094 0.000 2.456 280 Q HA 0.445 4.785 4.340 -0.001 0.000 0.283 280 Q C -0.981 174.893 176.000 -0.209 0.000 1.084 280 Q CA -1.067 54.565 55.803 -0.284 0.000 0.801 280 Q CB 2.271 30.407 28.738 -1.004 0.000 1.434 280 Q HN 0.415 nan 8.270 nan 0.000 0.419 281 R N 2.028 122.276 120.500 -0.420 0.000 2.679 281 R HA 0.007 4.347 4.340 -0.001 0.000 0.268 281 R C 1.394 177.393 176.300 -0.502 0.000 1.044 281 R CA 0.083 55.873 56.100 -0.516 0.000 1.105 281 R CB 0.228 29.944 30.300 -0.974 0.000 0.989 281 R HN 0.775 nan 8.270 nan 0.000 0.447 282 N N 3.530 122.118 118.700 -0.188 0.000 2.091 282 N HA -0.296 4.443 4.740 -0.001 0.000 0.193 282 N C 1.622 177.122 175.510 -0.017 0.000 1.021 282 N CA 2.374 55.469 53.050 0.074 0.000 0.862 282 N CB -0.922 37.658 38.487 0.155 0.000 1.018 282 N HN 0.791 nan 8.380 nan 0.000 0.429 283 Y N -0.037 120.202 120.300 -0.101 0.000 2.333 283 Y HA 0.069 4.619 4.550 -0.001 0.000 0.290 283 Y C 2.416 178.253 175.900 -0.106 0.000 1.144 283 Y CA 0.530 58.421 58.100 -0.350 0.000 1.228 283 Y CB -0.774 37.217 38.460 -0.781 0.000 0.985 283 Y HN -0.111 nan 8.280 nan 0.000 0.542 284 V N 0.178 119.905 119.914 -0.312 0.000 2.270 284 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 284 V C 2.137 178.128 176.094 -0.172 0.000 1.043 284 V CA 1.934 64.050 62.300 -0.306 0.000 1.014 284 V CB -0.969 30.462 31.823 -0.654 0.000 0.645 284 V HN 0.601 nan 8.190 nan 0.000 0.447 285 W N -0.059 121.224 121.300 -0.029 0.000 2.338 285 W HA -0.194 4.466 4.660 -0.001 0.000 0.304 285 W C 2.778 179.333 176.519 0.059 0.000 1.212 285 W CA 1.244 58.585 57.345 -0.006 0.000 1.264 285 W CB -0.419 29.024 29.460 -0.029 0.000 1.142 285 W HN 0.055 nan 8.180 nan 0.000 0.512 286 R N 0.249 120.950 120.500 0.335 0.000 2.081 286 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 286 R C 2.013 178.505 176.300 0.321 0.000 1.131 286 R CA 1.674 57.978 56.100 0.340 0.000 0.960 286 R CB -1.280 29.311 30.300 0.485 0.000 0.856 286 R HN 0.258 nan 8.270 nan 0.000 0.436 287 F N 0.199 120.261 119.950 0.188 0.000 2.202 287 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 287 F C 1.481 177.256 175.800 -0.042 0.000 1.082 287 F CA 1.271 59.320 58.000 0.083 0.000 1.313 287 F CB 0.038 38.956 39.000 -0.136 0.000 1.024 287 F HN 0.007 nan 8.300 nan 0.000 0.495 288 L N 0.326 121.650 121.223 0.168 0.000 2.056 288 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 288 L C 2.545 179.370 176.870 -0.074 0.000 1.078 288 L CA 1.923 56.782 54.840 0.032 0.000 0.749 288 L CB -0.977 41.121 42.059 0.065 0.000 0.901 288 L HN 0.325 nan 8.230 nan 0.000 0.433 289 E N 0.555 120.751 120.200 -0.008 0.000 2.216 289 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 289 E C 2.242 178.808 176.600 -0.057 0.000 0.988 289 E CA 0.529 56.918 56.400 -0.019 0.000 0.834 289 E CB -0.173 29.542 29.700 0.024 0.000 0.772 289 E HN 0.477 nan 8.360 nan 0.000 0.479 290 L N 0.725 121.885 121.223 -0.104 0.000 2.079 290 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 290 L C 2.545 179.274 176.870 -0.234 0.000 1.081 290 L CA 1.197 55.938 54.840 -0.165 0.000 0.752 290 L CB -0.436 41.482 42.059 -0.235 0.000 0.896 290 L HN 0.413 nan 8.230 nan 0.000 0.433 291 C N -0.878 118.178 119.300 -0.408 0.000 2.450 291 C HA -0.006 4.454 4.460 -0.001 0.000 0.279 291 C C 1.238 176.192 174.990 -0.059 0.000 1.335 291 C CA 0.198 58.940 59.018 -0.460 0.000 1.749 291 C CB -0.901 26.145 27.740 -1.157 0.000 1.963 291 C HN 0.518 nan 8.230 nan 0.000 0.501 292 N N -0.690 117.985 118.700 -0.043 0.000 2.629 292 N HA 0.332 5.072 4.740 -0.001 0.000 0.277 292 N C 0.046 175.590 175.510 0.056 0.000 1.188 292 N CA 0.232 53.347 53.050 0.108 0.000 0.835 292 N CB 1.080 39.667 38.487 0.167 0.000 1.420 292 N HN 0.104 nan 8.380 nan 0.000 0.542 293 A N 2.051 124.907 122.820 0.060 0.000 2.121 293 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 293 A C 1.795 179.402 177.584 0.039 0.000 1.154 293 A CA 1.640 53.699 52.037 0.036 0.000 0.679 293 A CB -0.498 18.522 19.000 0.033 0.000 0.795 293 A HN 0.647 nan 8.150 nan 0.000 0.458 294 G N -0.080 108.756 108.800 0.060 0.000 2.421 294 G HA2 0.096 4.055 3.960 -0.001 0.000 0.217 294 G HA3 0.096 4.055 3.960 -0.001 0.000 0.217 294 G C 0.724 175.653 174.900 0.050 0.000 1.143 294 G CA 0.171 45.307 45.100 0.059 0.000 0.784 294 G HN 0.455 nan 8.290 nan 0.000 0.541 295 L N 1.413 122.664 121.223 0.047 0.000 2.485 295 L HA 0.231 4.570 4.340 -0.001 0.000 0.275 295 L C 0.781 177.643 176.870 -0.014 0.000 1.207 295 L CA -0.296 54.553 54.840 0.014 0.000 0.855 295 L CB 1.065 43.109 42.059 -0.025 0.000 1.114 295 L HN 0.088 nan 8.230 nan 0.000 0.485 296 S N 2.008 117.691 115.700 -0.029 0.000 2.411 296 S HA 0.171 4.641 4.470 -0.001 0.000 0.294 296 S C 1.067 175.613 174.600 -0.090 0.000 1.115 296 S CA -0.815 57.359 58.200 -0.043 0.000 1.071 296 S CB 1.276 64.460 63.200 -0.026 0.000 0.967 296 S HN 0.453 nan 8.310 nan 0.000 0.488 297 V N 5.037 124.903 119.914 -0.081 0.000 2.317 297 V HA -0.191 3.929 4.120 -0.001 0.000 0.251 297 V C 2.138 178.112 176.094 -0.201 0.000 1.065 297 V CA 2.462 64.694 62.300 -0.113 0.000 1.049 297 V CB -0.707 31.077 31.823 -0.065 0.000 0.651 297 V HN 0.845 nan 8.190 nan 0.000 0.450 298 E N -0.475 119.631 120.200 -0.156 0.000 2.106 298 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 298 E C 1.928 178.444 176.600 -0.141 0.000 0.984 298 E CA 1.232 57.533 56.400 -0.165 0.000 0.806 298 E CB -0.396 29.240 29.700 -0.107 0.000 0.750 298 E HN 0.578 nan 8.360 nan 0.000 0.458 299 D N 0.089 120.430 120.400 -0.098 0.000 2.149 299 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 299 D C 2.018 178.292 176.300 -0.044 0.000 0.972 299 D CA 0.717 54.689 54.000 -0.047 0.000 0.835 299 D CB -0.111 40.686 40.800 -0.004 0.000 0.966 299 D HN 0.310 nan 8.370 nan 0.000 0.476 300 I N -0.685 119.778 120.570 -0.179 0.000 2.252 300 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 300 I C 1.991 178.073 176.117 -0.058 0.000 1.102 300 I CA 1.006 62.120 61.300 -0.310 0.000 1.385 300 I CB -0.472 37.072 38.000 -0.760 0.000 1.064 300 I HN -0.170 nan 8.210 nan 0.000 0.414 301 K N 1.073 121.312 120.400 -0.268 0.000 2.032 301 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 301 K C 2.342 178.872 176.600 -0.117 0.000 1.048 301 K CA 1.626 57.685 56.287 -0.381 0.000 0.927 301 K CB -0.248 31.872 32.500 -0.634 0.000 0.712 301 K HN 0.114 nan 8.250 nan 0.000 0.441 302 R N 1.363 121.817 120.500 -0.077 0.000 2.113 302 R HA -0.183 4.157 4.340 -0.001 0.000 0.244 302 R C 2.244 178.577 176.300 0.055 0.000 1.142 302 R CA 1.838 57.931 56.100 -0.011 0.000 0.953 302 R CB -0.258 30.043 30.300 0.001 0.000 0.860 302 R HN 0.341 nan 8.270 nan 0.000 0.438 303 Q N -1.054 118.824 119.800 0.130 0.000 2.096 303 Q HA -0.037 4.303 4.340 -0.001 0.000 0.197 303 Q C 2.069 178.174 176.000 0.176 0.000 0.964 303 Q CA 1.373 57.282 55.803 0.176 0.000 0.838 303 Q CB 0.055 28.973 28.738 0.299 0.000 0.906 303 Q HN 0.145 nan 8.270 nan 0.000 0.444 304 V N 1.010 121.081 119.914 0.262 0.000 2.392 304 V HA -0.239 3.881 4.120 -0.001 0.000 0.249 304 V C 1.936 178.119 176.094 0.147 0.000 1.059 304 V CA 1.419 63.864 62.300 0.243 0.000 1.051 304 V CB -0.326 31.726 31.823 0.381 0.000 0.658 304 V HN 0.456 nan 8.190 nan 0.000 0.455 305 M N -0.770 118.898 119.600 0.113 0.000 2.495 305 M HA 0.168 4.648 4.480 -0.001 0.000 0.237 305 M C 0.874 177.202 176.300 0.046 0.000 1.131 305 M CA 0.081 55.423 55.300 0.070 0.000 1.032 305 M CB -0.771 31.856 32.600 0.046 0.000 1.513 305 M HN 0.350 nan 8.290 nan 0.000 0.488 306 E N 3.551 123.781 120.200 0.050 0.000 2.188 306 E HA 0.053 4.403 4.350 -0.001 0.000 0.243 306 E C 0.291 176.905 176.600 0.022 0.000 1.269 306 E CA -0.008 56.412 56.400 0.034 0.000 0.979 306 E CB 0.072 29.795 29.700 0.038 0.000 1.076 306 E HN 0.475 nan 8.360 nan 0.000 0.452 307 S N 0.000 115.711 115.700 0.018 0.000 2.498 307 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 307 S CA 0.000 58.208 58.200 0.013 0.000 1.107 307 S CB 0.000 63.205 63.200 0.008 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517