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 2zc4_1_A DATA FIRST_RESID 74 DATA SEQUENCE AKRGTIYDRN GVPIAEDATS YNVYAVIDEN YKSATGKILY VEKTQFNKVA DATA SEQUENCE EVFHKYLDME ESYVREQLSQ PNLKQVSFGA KGNGITYANM MSIKKELEAA DATA SEQUENCE EVKGIDFTTS PNRSYPNGQF ASSFIGLAQL HENEDGSKSL LGTSGMESSL DATA SEQUENCE NSILAGTD 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 74 A HA 0.000 nan 4.320 nan 0.000 0.244 74 A C 0.000 177.573 177.584 -0.018 0.000 1.274 74 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 74 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 75 K N 1.892 122.279 120.400 -0.020 0.000 2.248 75 K HA 0.314 4.634 4.320 0.001 0.000 0.281 75 K C 0.243 176.823 176.600 -0.034 0.000 1.054 75 K CA -0.519 55.750 56.287 -0.031 0.000 0.903 75 K CB 0.595 33.078 32.500 -0.029 0.000 1.077 75 K HN 0.756 nan 8.250 nan 0.000 0.474 76 R N 2.721 123.193 120.500 -0.046 0.000 2.489 76 R HA 0.049 4.389 4.340 0.001 0.000 0.287 76 R C 0.315 176.577 176.300 -0.064 0.000 1.053 76 R CA 0.132 56.201 56.100 -0.052 0.000 1.036 76 R CB 0.440 30.702 30.300 -0.063 0.000 0.966 76 R HN 0.846 nan 8.270 nan 0.000 0.432 77 G N 2.022 110.791 108.800 -0.052 0.000 2.794 77 G HA2 -0.024 3.936 3.960 0.001 0.000 0.249 77 G HA3 -0.024 3.936 3.960 0.001 0.000 0.249 77 G C -0.721 174.110 174.900 -0.114 0.000 1.236 77 G CA -0.249 44.821 45.100 -0.051 0.000 0.880 77 G HN 0.583 nan 8.290 nan 0.000 0.586 78 T N 0.641 115.103 114.554 -0.152 0.000 2.771 78 T HA 0.390 4.741 4.350 0.001 0.000 0.281 78 T C 0.385 174.849 174.700 -0.393 0.000 0.982 78 T CA -0.123 61.745 62.100 -0.388 0.000 0.978 78 T CB 1.041 69.480 68.868 -0.714 0.000 0.930 78 T HN 0.320 nan 8.240 nan 0.000 0.447 79 I N 4.325 124.701 120.570 -0.324 0.000 2.322 79 I HA 0.258 4.428 4.170 0.001 0.000 0.292 79 I C -0.451 175.533 176.117 -0.222 0.000 1.060 79 I CA -0.397 60.800 61.300 -0.172 0.000 1.309 79 I CB 0.007 37.960 38.000 -0.078 0.000 1.415 79 I HN 0.567 nan 8.210 nan 0.000 0.492 80 Y N 4.338 124.638 120.300 -0.001 0.000 2.519 80 Y HA 0.266 4.817 4.550 0.000 0.000 0.324 80 Y C 0.659 176.584 175.900 0.042 0.000 1.214 80 Y CA -0.810 57.293 58.100 0.004 0.000 1.260 80 Y CB 0.723 39.182 38.460 -0.001 0.000 1.311 80 Y HN 0.552 nan 8.280 nan 0.000 0.505 81 D N 0.138 120.685 120.400 0.246 0.000 2.451 81 D HA 0.083 4.723 4.640 0.001 0.000 0.259 81 D C 0.885 177.276 176.300 0.151 0.000 1.201 81 D CA -0.559 53.560 54.000 0.198 0.000 1.028 81 D CB 0.692 41.611 40.800 0.197 0.000 1.095 81 D HN 0.735 nan 8.370 nan 0.000 0.539 82 R N -0.019 120.551 120.500 0.117 0.000 2.200 82 R HA -0.125 4.215 4.340 0.001 0.000 0.234 82 R C 0.286 176.608 176.300 0.036 0.000 1.127 82 R CA 1.072 57.216 56.100 0.072 0.000 0.989 82 R CB -0.588 29.751 30.300 0.064 0.000 0.869 82 R HN 0.198 nan 8.270 nan 0.000 0.459 83 N N -0.031 118.694 118.700 0.042 0.000 2.273 83 N HA 0.142 4.882 4.740 0.001 0.000 0.231 83 N C 0.263 175.760 175.510 -0.023 0.000 1.134 83 N CA 0.653 53.709 53.050 0.009 0.000 0.856 83 N CB 1.284 39.786 38.487 0.024 0.000 1.068 83 N HN 0.514 nan 8.380 nan 0.000 0.510 84 G N -0.476 108.292 108.800 -0.053 0.000 2.175 84 G HA2 -0.297 3.664 3.960 0.001 0.000 0.265 84 G HA3 -0.297 3.664 3.960 0.001 0.000 0.265 84 G C 0.102 175.052 174.900 0.083 0.000 0.979 84 G CA 0.430 45.422 45.100 -0.180 0.000 0.663 84 G HN 0.227 nan 8.290 nan 0.000 0.533 85 V N 3.083 123.073 119.914 0.127 0.000 2.529 85 V HA 0.319 4.439 4.120 0.001 0.000 0.292 85 V C -0.999 175.220 176.094 0.208 0.000 1.028 85 V CA -0.715 61.664 62.300 0.131 0.000 1.074 85 V CB 0.961 32.824 31.823 0.067 0.000 0.958 85 V HN 0.282 nan 8.190 nan 0.000 0.481 86 P HA 0.327 nan 4.420 nan 0.000 0.279 86 P C 0.372 177.578 177.300 -0.156 0.000 1.239 86 P CA -0.046 63.020 63.100 -0.057 0.000 0.789 86 P CB 1.577 33.195 31.700 -0.137 0.000 0.933 87 I N 1.159 121.613 120.570 -0.194 0.000 3.443 87 I HA 0.204 4.375 4.170 0.001 0.000 0.277 87 I C 0.892 176.922 176.117 -0.145 0.000 1.169 87 I CA 0.379 61.572 61.300 -0.179 0.000 1.419 87 I CB 0.189 38.168 38.000 -0.035 0.000 1.331 87 I HN 0.293 nan 8.210 nan 0.000 0.458 88 A N 2.091 124.778 122.820 -0.221 0.000 2.357 88 A HA 0.652 4.972 4.320 0.001 0.000 0.295 88 A C -0.755 176.588 177.584 -0.402 0.000 1.121 88 A CA -0.331 51.477 52.037 -0.381 0.000 0.742 88 A CB 0.487 19.356 19.000 -0.217 0.000 1.181 88 A HN 0.321 nan 8.150 nan 0.000 0.454 89 E N 1.821 121.766 120.200 -0.425 0.000 2.383 89 E HA 0.529 4.880 4.350 0.001 0.000 0.275 89 E C -1.669 174.764 176.600 -0.278 0.000 0.918 89 E CA -1.016 55.190 56.400 -0.324 0.000 0.764 89 E CB 1.317 30.848 29.700 -0.282 0.000 1.252 89 E HN 0.331 nan 8.360 nan 0.000 0.449 90 D N 0.645 120.922 120.400 -0.205 0.000 2.382 90 D HA 0.493 5.134 4.640 0.001 0.000 0.245 90 D C -0.453 175.760 176.300 -0.146 0.000 1.120 90 D CA 0.256 54.158 54.000 -0.163 0.000 0.890 90 D CB 1.486 42.213 40.800 -0.122 0.000 1.201 90 D HN 0.635 nan 8.370 nan 0.000 0.433 91 A N 1.170 123.907 122.820 -0.138 0.000 2.548 91 A HA 0.795 5.116 4.320 0.001 0.000 0.282 91 A C -0.773 176.728 177.584 -0.139 0.000 1.288 91 A CA -0.645 51.316 52.037 -0.126 0.000 0.748 91 A CB 1.178 20.108 19.000 -0.117 0.000 1.339 91 A HN 0.383 nan 8.150 nan 0.000 0.475 92 T N 1.608 116.064 114.554 -0.163 0.000 2.792 92 T HA 0.619 4.969 4.350 0.001 0.000 0.280 92 T C -0.091 174.340 174.700 -0.449 0.000 0.990 92 T CA -0.058 61.870 62.100 -0.286 0.000 0.960 92 T CB 1.054 69.764 68.868 -0.263 0.000 0.939 92 T HN 1.114 nan 8.240 nan 0.000 0.439 93 S N 2.365 117.768 115.700 -0.495 0.000 2.607 93 S HA 0.816 5.287 4.470 0.001 0.000 0.303 93 S C -1.426 172.798 174.600 -0.627 0.000 1.086 93 S CA -0.830 57.098 58.200 -0.453 0.000 0.995 93 S CB 0.988 64.097 63.200 -0.152 0.000 1.084 93 S HN 0.582 nan 8.310 nan 0.000 0.507 94 Y N 0.248 120.566 120.300 0.031 0.000 2.485 94 Y HA 0.550 5.101 4.550 0.001 0.000 0.345 94 Y C -0.131 175.862 175.900 0.155 0.000 0.998 94 Y CA -1.123 57.024 58.100 0.078 0.000 1.059 94 Y CB 1.822 40.260 38.460 -0.037 0.000 1.234 94 Y HN 0.655 nan 8.280 nan 0.000 0.461 95 N N 1.381 120.321 118.700 0.400 0.000 2.442 95 N HA 0.272 5.012 4.740 0.001 0.000 0.274 95 N C -1.172 174.581 175.510 0.407 0.000 1.002 95 N CA -0.504 52.744 53.050 0.331 0.000 0.910 95 N CB 2.680 41.300 38.487 0.220 0.000 1.244 95 N HN 0.438 nan 8.380 nan 0.000 0.492 96 V N 3.335 123.432 119.914 0.306 0.000 2.811 96 V HA 0.301 4.421 4.120 0.001 0.000 0.302 96 V C -0.904 175.326 176.094 0.228 0.000 1.063 96 V CA 0.335 62.635 62.300 0.000 0.000 1.088 96 V CB -0.107 31.582 31.823 -0.224 0.000 0.982 96 V HN 0.678 nan 8.190 nan 0.000 0.485 97 Y N 3.315 123.610 120.300 -0.009 0.000 2.597 97 Y HA 0.856 5.407 4.550 0.001 0.000 0.340 97 Y C -0.626 175.356 175.900 0.136 0.000 1.097 97 Y CA -0.977 57.211 58.100 0.147 0.000 1.037 97 Y CB 1.322 39.806 38.460 0.040 0.000 1.305 97 Y HN 0.759 nan 8.280 nan 0.000 0.463 98 A N 1.590 124.599 122.820 0.314 0.000 2.343 98 A HA 0.739 5.059 4.320 0.001 0.000 0.316 98 A C -1.534 176.117 177.584 0.111 0.000 1.104 98 A CA -0.905 51.215 52.037 0.138 0.000 0.768 98 A CB 1.171 20.322 19.000 0.253 0.000 1.213 98 A HN 0.820 nan 8.150 nan 0.000 0.456 99 V N 3.679 123.617 119.914 0.040 0.000 2.385 99 V HA 0.251 4.372 4.120 0.001 0.000 0.269 99 V C 0.876 177.016 176.094 0.076 0.000 1.043 99 V CA 0.167 62.469 62.300 0.004 0.000 0.906 99 V CB 0.252 31.986 31.823 -0.148 0.000 0.995 99 V HN 0.851 nan 8.190 nan 0.000 0.467 100 I N -0.533 120.087 120.570 0.083 0.000 4.018 100 I HA 0.357 4.527 4.170 0.001 0.000 0.337 100 I C 0.769 176.969 176.117 0.138 0.000 1.327 100 I CA -0.133 61.272 61.300 0.176 0.000 1.100 100 I CB 0.298 38.404 38.000 0.177 0.000 1.025 100 I HN 0.443 nan 8.210 nan 0.000 0.396 101 D N 3.397 123.824 120.400 0.045 0.000 2.502 101 D HA -0.077 4.563 4.640 0.001 0.000 0.249 101 D C 0.909 177.120 176.300 -0.148 0.000 1.188 101 D CA 0.646 54.638 54.000 -0.015 0.000 0.890 101 D CB 0.883 41.681 40.800 -0.003 0.000 1.140 101 D HN 0.397 nan 8.370 nan 0.000 0.505 102 E N 2.668 122.732 120.200 -0.227 0.000 2.274 102 E HA -0.104 4.246 4.350 0.001 0.000 0.194 102 E C 0.247 176.500 176.600 -0.577 0.000 0.996 102 E CA 0.468 56.547 56.400 -0.534 0.000 0.840 102 E CB 0.179 29.740 29.700 -0.232 0.000 0.772 102 E HN 0.414 nan 8.360 nan 0.000 0.491 103 N N 0.447 118.991 118.700 -0.260 0.000 2.455 103 N HA 0.004 4.744 4.740 0.001 0.000 0.258 103 N C -1.080 174.403 175.510 -0.046 0.000 1.158 103 N CA 0.103 53.064 53.050 -0.147 0.000 0.893 103 N CB 0.011 38.457 38.487 -0.068 0.000 1.173 103 N HN 0.122 nan 8.380 nan 0.000 0.503 104 Y N 1.087 121.252 120.300 -0.225 0.000 2.712 104 Y HA 0.311 4.861 4.550 0.001 0.000 0.328 104 Y C -0.390 175.548 175.900 0.062 0.000 0.995 104 Y CA -0.600 57.474 58.100 -0.044 0.000 1.283 104 Y CB 0.369 38.845 38.460 0.026 0.000 1.092 104 Y HN -0.186 nan 8.280 nan 0.000 0.519 105 K N 1.802 122.131 120.400 -0.118 0.000 2.435 105 K HA 0.530 4.850 4.320 0.001 0.000 0.251 105 K C -0.117 176.404 176.600 -0.133 0.000 0.954 105 K CA -0.926 55.343 56.287 -0.030 0.000 0.820 105 K CB 1.795 34.301 32.500 0.010 0.000 1.292 105 K HN 0.550 nan 8.250 nan 0.000 0.436 106 S N 0.321 115.986 115.700 -0.059 0.000 2.602 106 S HA 0.157 4.627 4.470 0.001 0.000 0.257 106 S C 1.325 175.891 174.600 -0.057 0.000 1.250 106 S CA 0.072 58.232 58.200 -0.066 0.000 0.986 106 S CB 0.371 63.559 63.200 -0.020 0.000 1.040 106 S HN 0.680 nan 8.310 nan 0.000 0.562 107 A N 0.309 123.105 122.820 -0.040 0.000 1.969 107 A HA 0.041 4.361 4.320 0.001 0.000 0.218 107 A C 2.192 179.765 177.584 -0.018 0.000 1.169 107 A CA 1.688 53.707 52.037 -0.030 0.000 0.635 107 A CB -1.836 17.151 19.000 -0.022 0.000 0.810 107 A HN 0.861 nan 8.150 nan 0.000 0.445 108 T N -0.820 113.728 114.554 -0.011 0.000 2.929 108 T HA 0.219 4.569 4.350 0.001 0.000 0.271 108 T C 1.530 176.230 174.700 0.001 0.000 1.085 108 T CA 1.409 63.508 62.100 -0.003 0.000 1.125 108 T CB -0.384 68.486 68.868 0.003 0.000 0.874 108 T HN 1.532 nan 8.240 nan 0.000 0.494 109 G N 1.469 110.269 108.800 -0.001 0.000 2.132 109 G HA2 -0.229 3.732 3.960 0.001 0.000 0.234 109 G HA3 -0.229 3.732 3.960 0.001 0.000 0.234 109 G C 0.088 175.010 174.900 0.036 0.000 0.989 109 G CA -0.159 44.947 45.100 0.010 0.000 0.676 109 G HN 0.442 nan 8.290 nan 0.000 0.522 110 K N -0.313 120.108 120.400 0.035 0.000 2.180 110 K HA 0.406 4.726 4.320 0.001 0.000 0.251 110 K C 0.940 177.600 176.600 0.100 0.000 1.014 110 K CA -0.455 55.863 56.287 0.051 0.000 0.913 110 K CB 0.678 33.197 32.500 0.031 0.000 1.008 110 K HN 0.254 nan 8.250 nan 0.000 0.490 111 I N 3.241 123.864 120.570 0.088 0.000 2.494 111 I HA -0.034 4.136 4.170 0.001 0.000 0.289 111 I C 0.678 176.860 176.117 0.108 0.000 1.106 111 I CA 0.470 61.829 61.300 0.098 0.000 1.369 111 I CB 0.016 37.957 38.000 -0.098 0.000 1.410 111 I HN 0.261 nan 8.210 nan 0.000 0.523 112 L N 8.589 130.007 121.223 0.325 0.000 3.209 112 L HA 0.335 4.676 4.340 0.001 0.000 0.279 112 L C -0.796 176.353 176.870 0.465 0.000 1.301 112 L CA -0.497 54.547 54.840 0.339 0.000 1.004 112 L CB -0.339 41.937 42.059 0.361 0.000 1.402 112 L HN 0.622 nan 8.230 nan 0.000 0.577 113 Y N -3.541 116.841 120.300 0.136 0.000 2.625 113 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 113 Y C -0.551 175.395 175.900 0.075 0.000 1.123 113 Y CA -1.568 56.590 58.100 0.098 0.000 1.046 113 Y CB 0.896 39.428 38.460 0.120 0.000 1.299 113 Y HN -0.267 nan 8.280 nan 0.000 0.464 114 V N 2.280 122.272 119.914 0.130 0.000 2.439 114 V HA 0.135 4.255 4.120 0.001 0.000 0.271 114 V C -0.034 176.143 176.094 0.138 0.000 1.040 114 V CA -0.402 61.958 62.300 0.099 0.000 1.002 114 V CB 0.367 32.299 31.823 0.181 0.000 1.000 114 V HN 0.746 nan 8.190 nan 0.000 0.477 115 E N 3.560 123.718 120.200 -0.069 0.000 2.313 115 E HA 0.198 4.548 4.350 0.001 0.000 0.276 115 E C 0.658 177.117 176.600 -0.235 0.000 1.031 115 E CA -0.478 55.842 56.400 -0.132 0.000 0.857 115 E CB 1.197 30.773 29.700 -0.208 0.000 1.040 115 E HN 0.523 nan 8.360 nan 0.000 0.408 116 K N 0.573 120.672 120.400 -0.501 0.000 2.293 116 K HA -0.181 4.139 4.320 0.001 0.000 0.204 116 K C 1.814 178.076 176.600 -0.564 0.000 1.045 116 K CA 1.845 57.519 56.287 -1.021 0.000 0.933 116 K CB -0.221 31.887 32.500 -0.654 0.000 0.736 116 K HN 0.568 nan 8.250 nan 0.000 0.463 117 T N -1.942 112.446 114.554 -0.277 0.000 3.118 117 T HA -0.038 4.312 4.350 0.001 0.000 0.260 117 T C 1.441 176.095 174.700 -0.077 0.000 1.139 117 T CA 0.593 62.605 62.100 -0.146 0.000 1.085 117 T CB 0.112 68.917 68.868 -0.106 0.000 0.934 117 T HN 0.236 nan 8.240 nan 0.000 0.518 118 Q N -1.241 118.536 119.800 -0.038 0.000 2.214 118 Q HA 0.349 4.689 4.340 0.001 0.000 0.229 118 Q C 0.805 176.894 176.000 0.148 0.000 0.835 118 Q CA -0.384 55.440 55.803 0.036 0.000 0.953 118 Q CB 0.184 28.929 28.738 0.012 0.000 1.131 118 Q HN 0.331 nan 8.270 nan 0.000 0.501 119 F N 1.789 121.690 119.950 -0.082 0.000 2.225 119 F HA -0.230 4.298 4.527 0.001 0.000 0.302 119 F C 1.370 177.108 175.800 -0.103 0.000 1.068 119 F CA 1.408 59.354 58.000 -0.091 0.000 1.327 119 F CB -0.437 38.531 39.000 -0.054 0.000 1.043 119 F HN 0.197 nan 8.300 nan 0.000 0.506 120 N N -0.526 118.239 118.700 0.110 0.000 2.333 120 N HA -0.094 4.646 4.740 0.001 0.000 0.178 120 N C 1.673 177.177 175.510 -0.011 0.000 1.018 120 N CA 0.604 53.672 53.050 0.031 0.000 0.882 120 N CB -0.170 38.333 38.487 0.027 0.000 0.984 120 N HN 0.021 nan 8.380 nan 0.000 0.434 121 K N 0.882 121.274 120.400 -0.014 0.000 2.217 121 K HA 0.088 4.408 4.320 0.001 0.000 0.202 121 K C 1.361 177.919 176.600 -0.070 0.000 1.051 121 K CA 0.621 56.893 56.287 -0.025 0.000 0.952 121 K CB -0.203 32.287 32.500 -0.017 0.000 0.736 121 K HN -0.058 nan 8.250 nan 0.000 0.453 122 V N 0.921 120.741 119.914 -0.157 0.000 2.358 122 V HA -0.204 3.917 4.120 0.001 0.000 0.246 122 V C 2.328 178.163 176.094 -0.430 0.000 1.047 122 V CA 1.829 63.889 62.300 -0.401 0.000 1.035 122 V CB -0.898 30.575 31.823 -0.584 0.000 0.658 122 V HN 0.461 nan 8.190 nan 0.000 0.452 123 A N -0.261 122.414 122.820 -0.242 0.000 1.865 123 A HA -0.300 4.021 4.320 0.001 0.000 0.217 123 A C 2.173 179.786 177.584 0.049 0.000 1.191 123 A CA 2.181 54.165 52.037 -0.089 0.000 0.623 123 A CB -0.622 18.357 19.000 -0.035 0.000 0.826 123 A HN 0.605 nan 8.150 nan 0.000 0.444 124 E N -0.625 119.595 120.200 0.033 0.000 2.065 124 E HA -0.189 4.162 4.350 0.001 0.000 0.201 124 E C 2.052 178.765 176.600 0.188 0.000 1.016 124 E CA 1.741 58.190 56.400 0.082 0.000 0.818 124 E CB -0.321 29.408 29.700 0.048 0.000 0.749 124 E HN 0.431 nan 8.360 nan 0.000 0.453 125 V N 0.571 120.609 119.914 0.207 0.000 2.270 125 V HA -0.220 3.901 4.120 0.001 0.000 0.245 125 V C 2.022 178.404 176.094 0.479 0.000 1.043 125 V CA 1.512 64.030 62.300 0.363 0.000 1.014 125 V CB -0.573 31.436 31.823 0.309 0.000 0.645 125 V HN 0.187 nan 8.190 nan 0.000 0.447 126 F N 0.588 120.592 119.950 0.091 0.000 2.154 126 F HA -0.207 4.321 4.527 0.001 0.000 0.301 126 F C 2.444 178.300 175.800 0.093 0.000 1.087 126 F CA 1.895 59.924 58.000 0.048 0.000 1.274 126 F CB -1.181 37.774 39.000 -0.075 0.000 1.009 126 F HN 0.332 nan 8.300 nan 0.000 0.485 127 H N -0.166 119.033 119.070 0.214 0.000 2.353 127 H HA -0.091 4.465 4.556 0.001 0.000 0.300 127 H C 2.365 177.714 175.328 0.034 0.000 1.090 127 H CA 2.060 58.171 56.048 0.105 0.000 1.327 127 H CB -0.035 29.769 29.762 0.071 0.000 1.383 127 H HN 0.081 nan 8.280 nan 0.000 0.508 128 K N -0.854 119.572 120.400 0.044 0.000 2.116 128 K HA -0.093 4.227 4.320 0.001 0.000 0.203 128 K C 0.814 177.172 176.600 -0.405 0.000 1.052 128 K CA 1.267 57.414 56.287 -0.233 0.000 0.952 128 K CB 0.180 32.478 32.500 -0.336 0.000 0.729 128 K HN 0.402 nan 8.250 nan 0.000 0.446 129 Y N -0.976 119.316 120.300 -0.013 0.000 2.430 129 Y HA 0.191 4.742 4.550 0.000 0.000 0.248 129 Y C 1.375 177.235 175.900 -0.067 0.000 1.108 129 Y CA -0.036 58.041 58.100 -0.038 0.000 1.264 129 Y CB 0.716 39.159 38.460 -0.029 0.000 1.172 129 Y HN -0.106 nan 8.280 nan 0.000 0.520 130 L N -0.684 120.564 121.223 0.041 0.000 2.858 130 L HA 0.173 4.514 4.340 0.001 0.000 0.251 130 L C 0.076 176.922 176.870 -0.039 0.000 1.149 130 L CA 0.173 55.000 54.840 -0.021 0.000 0.955 130 L CB 0.518 42.514 42.059 -0.105 0.000 1.289 130 L HN 0.021 nan 8.230 nan 0.000 0.542 131 D N 1.294 121.641 120.400 -0.089 0.000 2.772 131 D HA -0.212 4.428 4.640 0.001 0.000 0.233 131 D C 0.122 176.383 176.300 -0.065 0.000 1.143 131 D CA 0.862 54.780 54.000 -0.138 0.000 0.700 131 D CB -0.574 40.169 40.800 -0.096 0.000 1.076 131 D HN 0.159 nan 8.370 nan 0.000 0.430 132 M N 0.178 119.783 119.600 0.007 0.000 2.277 132 M HA 0.179 4.659 4.480 0.001 0.000 0.350 132 M C 0.595 177.020 176.300 0.208 0.000 1.180 132 M CA -0.629 54.749 55.300 0.131 0.000 1.103 132 M CB 1.327 34.072 32.600 0.241 0.000 1.577 132 M HN -0.042 nan 8.290 nan 0.000 0.459 133 E N 2.763 123.078 120.200 0.192 0.000 2.383 133 E HA -0.057 4.294 4.350 0.001 0.000 0.257 133 E C 0.597 177.363 176.600 0.276 0.000 1.079 133 E CA 0.630 57.159 56.400 0.215 0.000 0.934 133 E CB 0.243 30.027 29.700 0.140 0.000 0.978 133 E HN 0.537 nan 8.360 nan 0.000 0.462 134 E N 2.325 122.665 120.200 0.232 0.000 2.070 134 E HA -0.228 4.122 4.350 0.001 0.000 0.197 134 E C 1.550 178.230 176.600 0.133 0.000 1.004 134 E CA 1.726 58.220 56.400 0.157 0.000 0.805 134 E CB -0.028 29.696 29.700 0.039 0.000 0.744 134 E HN 0.715 nan 8.360 nan 0.000 0.451 135 S N 0.087 115.866 115.700 0.132 0.000 2.423 135 S HA -0.195 4.276 4.470 0.001 0.000 0.231 135 S C 1.977 176.670 174.600 0.154 0.000 1.014 135 S CA 0.857 59.126 58.200 0.116 0.000 0.965 135 S CB -0.514 62.746 63.200 0.100 0.000 0.785 135 S HN 0.381 nan 8.310 nan 0.000 0.495 136 Y N 2.788 123.141 120.300 0.090 0.000 2.242 136 Y HA -0.046 4.505 4.550 0.001 0.000 0.291 136 Y C 2.184 178.178 175.900 0.156 0.000 1.137 136 Y CA 1.140 59.306 58.100 0.111 0.000 1.181 136 Y CB -0.581 37.955 38.460 0.127 0.000 0.989 136 Y HN 0.128 nan 8.280 nan 0.000 0.527 137 V N 1.234 121.244 119.914 0.160 0.000 2.231 137 V HA -0.388 3.733 4.120 0.001 0.000 0.248 137 V C 2.461 178.523 176.094 -0.053 0.000 1.054 137 V CA 2.496 64.847 62.300 0.086 0.000 1.015 137 V CB -0.753 31.072 31.823 0.003 0.000 0.638 137 V HN 0.362 nan 8.190 nan 0.000 0.444 138 R N -0.288 120.183 120.500 -0.048 0.000 2.080 138 R HA -0.164 4.176 4.340 0.001 0.000 0.236 138 R C 2.370 178.628 176.300 -0.070 0.000 1.137 138 R CA 1.612 57.681 56.100 -0.051 0.000 0.943 138 R CB -0.491 29.837 30.300 0.048 0.000 0.846 138 R HN 0.526 nan 8.270 nan 0.000 0.431 139 E N 0.658 120.825 120.200 -0.055 0.000 2.118 139 E HA -0.186 4.164 4.350 0.001 0.000 0.195 139 E C 2.140 178.649 176.600 -0.150 0.000 0.992 139 E CA 1.104 57.468 56.400 -0.061 0.000 0.804 139 E CB 0.020 29.708 29.700 -0.020 0.000 0.741 139 E HN 0.362 nan 8.360 nan 0.000 0.458 140 Q N 0.137 119.760 119.800 -0.296 0.000 2.083 140 Q HA -0.031 4.310 4.340 0.001 0.000 0.198 140 Q C 2.526 178.309 176.000 -0.361 0.000 0.969 140 Q CA 0.568 56.124 55.803 -0.411 0.000 0.838 140 Q CB -0.205 28.107 28.738 -0.711 0.000 0.900 140 Q HN 0.333 nan 8.270 nan 0.000 0.436 141 L N 0.513 121.528 121.223 -0.347 0.000 2.191 141 L HA -0.105 4.235 4.340 0.001 0.000 0.212 141 L C 1.311 178.045 176.870 -0.228 0.000 1.103 141 L CA 0.766 55.307 54.840 -0.498 0.000 0.769 141 L CB -0.005 41.356 42.059 -1.163 0.000 0.908 141 L HN -0.002 nan 8.230 nan 0.000 0.438 142 S N -0.618 115.064 115.700 -0.030 0.000 2.602 142 S HA 0.162 4.632 4.470 0.001 0.000 0.246 142 S C 0.217 174.864 174.600 0.077 0.000 1.009 142 S CA -0.255 58.064 58.200 0.198 0.000 1.052 142 S CB -0.016 63.318 63.200 0.223 0.000 0.778 142 S HN 0.323 nan 8.310 nan 0.000 0.455 143 Q N 2.740 122.548 119.800 0.012 0.000 2.259 143 Q HA 0.328 4.669 4.340 0.001 0.000 0.246 143 Q C -2.149 173.858 176.000 0.012 0.000 0.920 143 Q CA -1.759 54.039 55.803 -0.009 0.000 0.895 143 Q CB 0.559 29.263 28.738 -0.058 0.000 1.220 143 Q HN 0.215 nan 8.270 nan 0.000 0.439 144 P HA 0.100 nan 4.420 nan 0.000 0.276 144 P C -0.685 176.613 177.300 -0.003 0.000 1.252 144 P CA -0.336 62.768 63.100 0.007 0.000 0.802 144 P CB 0.538 32.241 31.700 0.005 0.000 1.035 145 N N -1.165 117.533 118.700 -0.002 0.000 2.708 145 N HA -0.166 4.575 4.740 0.001 0.000 0.249 145 N C -0.863 174.639 175.510 -0.014 0.000 1.097 145 N CA 0.932 53.978 53.050 -0.008 0.000 0.710 145 N CB -1.452 37.029 38.487 -0.009 0.000 1.032 145 N HN 0.440 nan 8.380 nan 0.000 0.551 146 L N -0.193 121.022 121.223 -0.014 0.000 2.436 146 L HA 0.268 4.608 4.340 0.001 0.000 0.268 146 L C 1.220 178.079 176.870 -0.018 0.000 0.974 146 L CA -0.677 54.148 54.840 -0.025 0.000 0.826 146 L CB 1.961 43.994 42.059 -0.044 0.000 1.291 146 L HN -0.112 nan 8.230 nan 0.000 0.406 147 K N 1.484 121.870 120.400 -0.024 0.000 2.262 147 K HA 0.041 4.361 4.320 0.001 0.000 0.200 147 K C -0.041 176.537 176.600 -0.037 0.000 1.049 147 K CA 0.538 56.810 56.287 -0.025 0.000 0.979 147 K CB 0.371 32.857 32.500 -0.024 0.000 0.773 147 K HN 0.590 nan 8.250 nan 0.000 0.474 148 Q N 0.323 120.098 119.800 -0.042 0.000 2.416 148 Q HA 0.507 4.847 4.340 0.001 0.000 0.281 148 Q C -1.021 174.942 176.000 -0.062 0.000 1.067 148 Q CA -1.117 54.670 55.803 -0.027 0.000 0.809 148 Q CB 2.262 30.993 28.738 -0.012 0.000 1.418 148 Q HN -0.069 nan 8.270 nan 0.000 0.411 149 V N -1.207 118.660 119.914 -0.079 0.000 2.789 149 V HA 0.855 4.975 4.120 0.001 0.000 0.311 149 V C -0.336 175.572 176.094 -0.310 0.000 1.073 149 V CA -0.417 61.734 62.300 -0.249 0.000 0.921 149 V CB 1.402 32.982 31.823 -0.405 0.000 1.009 149 V HN 0.999 nan 8.190 nan 0.000 0.426 150 S N 2.381 117.866 115.700 -0.358 0.000 2.767 150 S HA 0.838 5.309 4.470 0.001 0.000 0.300 150 S C -0.658 173.607 174.600 -0.558 0.000 1.123 150 S CA -0.610 57.454 58.200 -0.228 0.000 0.992 150 S CB 1.576 64.793 63.200 0.028 0.000 1.138 150 S HN 0.710 nan 8.310 nan 0.000 0.550 151 F N 0.738 120.764 119.950 0.128 0.000 2.688 151 F HA 0.571 5.098 4.527 0.000 0.000 0.376 151 F C 1.300 177.317 175.800 0.360 0.000 1.428 151 F CA 0.054 58.185 58.000 0.217 0.000 1.156 151 F CB 0.442 39.595 39.000 0.255 0.000 1.141 151 F HN 1.162 nan 8.300 nan 0.000 0.521 152 G N 1.357 110.374 108.800 0.362 0.000 2.601 152 G HA2 -0.192 3.768 3.960 0.001 0.000 0.252 152 G HA3 -0.192 3.768 3.960 0.001 0.000 0.252 152 G C 1.098 176.095 174.900 0.161 0.000 1.294 152 G CA -0.010 45.245 45.100 0.258 0.000 0.912 152 G HN 0.624 nan 8.290 nan 0.000 0.574 153 A N -0.676 122.193 122.820 0.082 0.000 1.902 153 A HA 0.042 4.362 4.320 0.001 0.000 0.217 153 A C 2.173 179.792 177.584 0.059 0.000 1.181 153 A CA 2.434 54.502 52.037 0.053 0.000 0.623 153 A CB -0.363 18.646 19.000 0.015 0.000 0.818 153 A HN 0.703 nan 8.150 nan 0.000 0.443 154 K N -0.536 119.898 120.400 0.058 0.000 2.525 154 K HA 0.032 4.353 4.320 0.001 0.000 0.192 154 K C 1.580 178.213 176.600 0.055 0.000 1.029 154 K CA 0.450 56.764 56.287 0.045 0.000 1.029 154 K CB -0.103 32.411 32.500 0.024 0.000 0.814 154 K HN 0.463 nan 8.250 nan 0.000 0.503 155 G N 0.599 109.468 108.800 0.115 0.000 2.777 155 G HA2 -0.056 3.905 3.960 0.001 0.000 0.211 155 G HA3 -0.056 3.905 3.960 0.001 0.000 0.211 155 G C 0.304 175.281 174.900 0.129 0.000 1.149 155 G CA -0.115 45.059 45.100 0.122 0.000 0.785 155 G HN 0.142 nan 8.290 nan 0.000 0.536 156 N N 0.104 118.869 118.700 0.108 0.000 2.466 156 N HA 0.428 5.168 4.740 0.001 0.000 0.294 156 N C 0.845 176.401 175.510 0.076 0.000 1.129 156 N CA 0.329 53.439 53.050 0.100 0.000 0.931 156 N CB 1.533 40.068 38.487 0.079 0.000 1.193 156 N HN 0.156 nan 8.380 nan 0.000 0.500 157 G N 0.763 109.605 108.800 0.069 0.000 2.221 157 G HA2 -0.264 3.696 3.960 0.001 0.000 0.265 157 G HA3 -0.264 3.696 3.960 0.001 0.000 0.265 157 G C 0.014 174.945 174.900 0.053 0.000 1.041 157 G CA -0.053 45.071 45.100 0.039 0.000 0.807 157 G HN 0.563 nan 8.290 nan 0.000 0.502 158 I N 1.348 121.973 120.570 0.092 0.000 2.634 158 I HA 0.318 4.488 4.170 0.001 0.000 0.284 158 I C 1.514 177.715 176.117 0.139 0.000 1.124 158 I CA 0.230 61.585 61.300 0.092 0.000 1.417 158 I CB 0.812 38.862 38.000 0.084 0.000 1.396 158 I HN 0.332 nan 8.210 nan 0.000 0.571 159 T N 1.821 116.439 114.554 0.106 0.000 2.904 159 T HA 0.096 4.447 4.350 0.001 0.000 0.290 159 T C 0.902 175.717 174.700 0.192 0.000 1.018 159 T CA -0.355 61.838 62.100 0.156 0.000 1.075 159 T CB 0.826 69.756 68.868 0.103 0.000 0.986 159 T HN 0.588 nan 8.240 nan 0.000 0.523 160 Y N 2.689 123.103 120.300 0.190 0.000 2.062 160 Y HA -0.238 4.312 4.550 0.001 0.000 0.276 160 Y C 2.660 178.493 175.900 -0.111 0.000 1.189 160 Y CA 2.581 60.708 58.100 0.044 0.000 1.130 160 Y CB -1.057 37.472 38.460 0.115 0.000 0.959 160 Y HN 0.869 nan 8.280 nan 0.000 0.499 161 A N 0.383 123.242 122.820 0.066 0.000 1.927 161 A HA -0.293 4.027 4.320 0.001 0.000 0.220 161 A C 2.077 179.561 177.584 -0.167 0.000 1.185 161 A CA 2.297 54.309 52.037 -0.042 0.000 0.639 161 A CB -0.816 18.219 19.000 0.058 0.000 0.820 161 A HN 0.642 nan 8.150 nan 0.000 0.451 162 N N -1.363 117.254 118.700 -0.138 0.000 2.290 162 N HA -0.015 4.725 4.740 0.001 0.000 0.179 162 N C 1.681 176.971 175.510 -0.366 0.000 1.016 162 N CA 0.992 53.936 53.050 -0.177 0.000 0.871 162 N CB -0.341 38.125 38.487 -0.035 0.000 0.987 162 N HN 0.428 nan 8.380 nan 0.000 0.431 163 M N 0.280 119.583 119.600 -0.495 0.000 2.202 163 M HA -0.072 4.408 4.480 0.001 0.000 0.262 163 M C 1.405 177.213 176.300 -0.821 0.000 1.063 163 M CA 1.083 55.829 55.300 -0.923 0.000 1.097 163 M CB -0.177 31.681 32.600 -1.236 0.000 1.382 163 M HN 0.055 nan 8.290 nan 0.000 0.413 164 M N -0.905 118.264 119.600 -0.720 0.000 2.099 164 M HA -0.111 4.369 4.480 0.001 0.000 0.262 164 M C 2.218 178.267 176.300 -0.419 0.000 1.067 164 M CA 1.368 56.313 55.300 -0.591 0.000 1.124 164 M CB -1.446 30.768 32.600 -0.643 0.000 1.353 164 M HN 0.206 nan 8.290 nan 0.000 0.410 165 S N 0.853 116.293 115.700 -0.434 0.000 2.399 165 S HA -0.050 4.420 4.470 0.001 0.000 0.231 165 S C 1.964 176.218 174.600 -0.577 0.000 1.022 165 S CA 0.983 58.875 58.200 -0.513 0.000 0.983 165 S CB -0.300 62.478 63.200 -0.704 0.000 0.803 165 S HN 0.350 nan 8.310 nan 0.000 0.480 166 I N 1.134 121.418 120.570 -0.477 0.000 2.163 166 I HA -0.183 3.988 4.170 0.001 0.000 0.240 166 I C 2.438 178.511 176.117 -0.074 0.000 1.081 166 I CA 1.167 62.330 61.300 -0.229 0.000 1.353 166 I CB -0.238 37.770 38.000 0.014 0.000 1.054 166 I HN 0.169 nan 8.210 nan 0.000 0.407 167 K N 0.730 121.098 120.400 -0.053 0.000 2.032 167 K HA -0.256 4.064 4.320 0.001 0.000 0.209 167 K C 2.215 178.773 176.600 -0.069 0.000 1.048 167 K CA 1.500 57.775 56.287 -0.019 0.000 0.927 167 K CB -0.183 32.293 32.500 -0.040 0.000 0.712 167 K HN 0.172 nan 8.250 nan 0.000 0.441 168 K N 1.153 121.477 120.400 -0.126 0.000 2.063 168 K HA -0.199 4.121 4.320 0.001 0.000 0.208 168 K C 1.857 178.413 176.600 -0.072 0.000 1.048 168 K CA 1.531 57.755 56.287 -0.106 0.000 0.928 168 K CB 0.106 32.524 32.500 -0.136 0.000 0.713 168 K HN 0.188 nan 8.250 nan 0.000 0.442 169 E N 0.156 120.307 120.200 -0.082 0.000 2.158 169 E HA -0.104 4.247 4.350 0.001 0.000 0.191 169 E C 2.086 178.681 176.600 -0.009 0.000 0.982 169 E CA 0.599 56.984 56.400 -0.025 0.000 0.823 169 E CB 0.122 29.828 29.700 0.010 0.000 0.766 169 E HN 0.297 nan 8.360 nan 0.000 0.468 170 L N 0.598 121.811 121.223 -0.016 0.000 2.095 170 L HA -0.118 4.223 4.340 0.001 0.000 0.204 170 L C 2.197 179.054 176.870 -0.022 0.000 1.080 170 L CA 1.004 55.835 54.840 -0.015 0.000 0.759 170 L CB -0.125 41.925 42.059 -0.013 0.000 0.914 170 L HN 0.035 nan 8.230 nan 0.000 0.439 171 E N 0.198 120.383 120.200 -0.024 0.000 2.106 171 E HA -0.138 4.212 4.350 0.001 0.000 0.192 171 E C 2.015 178.603 176.600 -0.020 0.000 0.984 171 E CA 0.943 57.330 56.400 -0.023 0.000 0.806 171 E CB -0.098 29.588 29.700 -0.023 0.000 0.750 171 E HN 0.442 nan 8.360 nan 0.000 0.458 172 A N 0.372 123.181 122.820 -0.019 0.000 2.235 172 A HA 0.212 4.532 4.320 0.001 0.000 0.208 172 A C 1.610 179.189 177.584 -0.009 0.000 1.172 172 A CA 0.956 52.985 52.037 -0.013 0.000 0.786 172 A CB 0.001 18.995 19.000 -0.011 0.000 0.804 172 A HN 0.206 nan 8.150 nan 0.000 0.479 173 A N -0.968 121.845 122.820 -0.012 0.000 2.624 173 A HA 0.490 4.811 4.320 0.001 0.000 0.287 173 A C 0.264 177.835 177.584 -0.021 0.000 1.087 173 A CA 0.250 52.279 52.037 -0.012 0.000 0.964 173 A CB -0.146 18.850 19.000 -0.007 0.000 1.231 173 A HN 0.409 nan 8.150 nan 0.000 0.551 174 E N -0.401 119.785 120.200 -0.023 0.000 2.269 174 E HA -0.154 4.197 4.350 0.001 0.000 0.223 174 E C -0.632 175.944 176.600 -0.041 0.000 1.244 174 E CA 0.640 57.023 56.400 -0.029 0.000 0.713 174 E CB -1.593 28.090 29.700 -0.028 0.000 1.178 174 E HN 0.335 nan 8.360 nan 0.000 0.370 175 V N 1.026 120.915 119.914 -0.041 0.000 2.370 175 V HA 0.306 4.426 4.120 0.001 0.000 0.283 175 V C 0.354 176.415 176.094 -0.054 0.000 1.023 175 V CA -0.476 61.792 62.300 -0.054 0.000 0.857 175 V CB 1.686 33.477 31.823 -0.052 0.000 0.985 175 V HN 0.103 nan 8.190 nan 0.000 0.443 176 K N 2.257 122.618 120.400 -0.065 0.000 2.118 176 K HA 0.815 5.135 4.320 0.001 0.000 0.254 176 K C 0.881 177.454 176.600 -0.046 0.000 0.961 176 K CA 0.332 56.591 56.287 -0.047 0.000 0.876 176 K CB 1.575 34.057 32.500 -0.031 0.000 1.077 176 K HN 0.872 nan 8.250 nan 0.000 0.440 177 G N 0.739 109.519 108.800 -0.033 0.000 2.229 177 G HA2 -0.138 3.823 3.960 0.001 0.000 0.189 177 G HA3 -0.138 3.823 3.960 0.001 0.000 0.189 177 G C -0.370 174.446 174.900 -0.141 0.000 1.000 177 G CA -0.620 44.458 45.100 -0.037 0.000 0.663 177 G HN 0.346 nan 8.290 nan 0.000 0.493 178 I N 2.144 122.603 120.570 -0.185 0.000 2.307 178 I HA 0.568 4.738 4.170 0.001 0.000 0.289 178 I C -0.321 175.495 176.117 -0.501 0.000 1.021 178 I CA -0.358 60.743 61.300 -0.332 0.000 1.224 178 I CB 0.867 38.731 38.000 -0.227 0.000 1.376 178 I HN 0.111 nan 8.210 nan 0.000 0.470 179 D N 5.387 125.269 120.400 -0.864 0.000 2.531 179 D HA 0.655 5.296 4.640 0.001 0.000 0.244 179 D C -1.415 174.217 176.300 -1.113 0.000 1.090 179 D CA -0.184 53.320 54.000 -0.827 0.000 0.989 179 D CB 2.008 42.500 40.800 -0.513 0.000 1.433 179 D HN 0.114 nan 8.370 nan 0.000 0.492 180 F N 0.166 120.046 119.950 -0.116 0.000 2.547 180 F HA 0.382 4.909 4.527 0.000 0.000 0.316 180 F C 0.685 176.694 175.800 0.349 0.000 1.121 180 F CA -0.883 57.203 58.000 0.144 0.000 0.911 180 F CB 2.015 41.060 39.000 0.075 0.000 1.179 180 F HN 0.122 nan 8.300 nan 0.000 0.443 181 T N -1.789 113.105 114.554 0.567 0.000 2.847 181 T HA 0.629 4.980 4.350 0.001 0.000 0.279 181 T C 0.035 174.934 174.700 0.332 0.000 0.984 181 T CA -0.618 61.702 62.100 0.366 0.000 0.988 181 T CB 1.579 70.566 68.868 0.197 0.000 1.040 181 T HN 0.683 nan 8.240 nan 0.000 0.528 182 T N -1.191 113.483 114.554 0.199 0.000 2.888 182 T HA 0.678 5.028 4.350 0.001 0.000 0.284 182 T C -0.432 174.259 174.700 -0.014 0.000 1.017 182 T CA -0.755 61.381 62.100 0.059 0.000 1.022 182 T CB 1.380 70.259 68.868 0.018 0.000 1.013 182 T HN 0.606 nan 8.240 nan 0.000 0.465 183 S N 3.001 118.642 115.700 -0.098 0.000 2.548 183 S HA 0.684 5.154 4.470 0.001 0.000 0.286 183 S C -2.769 171.762 174.600 -0.115 0.000 1.098 183 S CA -1.228 56.928 58.200 -0.073 0.000 0.930 183 S CB 1.758 64.936 63.200 -0.036 0.000 1.070 183 S HN 0.666 nan 8.310 nan 0.000 0.480 184 P HA 0.335 nan 4.420 nan 0.000 0.269 184 P C -0.971 176.282 177.300 -0.079 0.000 1.209 184 P CA -0.190 62.861 63.100 -0.083 0.000 0.776 184 P CB 0.300 31.967 31.700 -0.055 0.000 0.876 185 N N 1.012 119.656 118.700 -0.094 0.000 2.371 185 N HA 0.368 5.108 4.740 0.001 0.000 0.280 185 N C -1.346 174.101 175.510 -0.105 0.000 1.084 185 N CA -0.819 52.184 53.050 -0.078 0.000 0.892 185 N CB 1.254 39.697 38.487 -0.074 0.000 1.653 185 N HN -0.004 nan 8.380 nan 0.000 0.480 186 R N 1.504 121.943 120.500 -0.101 0.000 2.267 186 R HA 0.446 4.787 4.340 0.001 0.000 0.319 186 R C -0.837 175.278 176.300 -0.308 0.000 1.067 186 R CA -0.078 55.883 56.100 -0.231 0.000 0.936 186 R CB 0.496 30.669 30.300 -0.211 0.000 1.006 186 R HN 0.450 nan 8.270 nan 0.000 0.452 187 S N 3.883 119.336 115.700 -0.411 0.000 2.451 187 S HA 0.419 4.890 4.470 0.001 0.000 0.301 187 S C -1.341 172.949 174.600 -0.516 0.000 1.116 187 S CA -0.555 57.459 58.200 -0.310 0.000 1.093 187 S CB 0.402 63.492 63.200 -0.184 0.000 1.017 187 S HN 0.551 nan 8.310 nan 0.000 0.482 188 Y N 5.217 125.477 120.300 -0.067 0.000 2.919 188 Y HA 0.355 4.905 4.550 0.000 0.000 0.341 188 Y C -1.516 174.328 175.900 -0.094 0.000 1.045 188 Y CA -1.944 56.106 58.100 -0.084 0.000 1.218 188 Y CB 1.022 39.455 38.460 -0.045 0.000 1.137 188 Y HN 0.578 nan 8.280 nan 0.000 0.577 189 P HA -0.128 nan 4.420 nan 0.000 0.231 189 P C 0.386 177.648 177.300 -0.064 0.000 1.158 189 P CA 1.216 64.282 63.100 -0.056 0.000 0.763 189 P CB 0.527 32.172 31.700 -0.093 0.000 0.805 190 N N -0.673 117.962 118.700 -0.108 0.000 2.336 190 N HA 0.030 4.770 4.740 0.001 0.000 0.189 190 N C 1.538 177.077 175.510 0.049 0.000 1.113 190 N CA 0.968 53.941 53.050 -0.128 0.000 0.858 190 N CB 0.468 38.603 38.487 -0.586 0.000 0.970 190 N HN 0.157 nan 8.380 nan 0.000 0.471 191 G N 1.797 110.639 108.800 0.070 0.000 2.620 191 G HA2 -0.361 3.600 3.960 0.001 0.000 0.315 191 G HA3 -0.361 3.600 3.960 0.001 0.000 0.315 191 G C -0.040 174.922 174.900 0.104 0.000 1.179 191 G CA 0.167 45.318 45.100 0.084 0.000 0.971 191 G HN 0.445 nan 8.290 nan 0.000 0.544 192 Q N 0.670 120.535 119.800 0.109 0.000 2.344 192 Q HA 0.559 4.899 4.340 0.001 0.000 0.253 192 Q C -1.503 174.621 176.000 0.206 0.000 1.050 192 Q CA -0.397 55.470 55.803 0.107 0.000 0.912 192 Q CB -0.136 28.638 28.738 0.061 0.000 1.258 192 Q HN 0.660 nan 8.270 nan 0.000 0.443 193 F N 3.410 123.363 119.950 0.005 0.000 3.152 193 F HA 0.364 4.892 4.527 0.000 0.000 0.367 193 F C -0.098 175.727 175.800 0.042 0.000 1.272 193 F CA 0.180 58.198 58.000 0.030 0.000 1.172 193 F CB 0.779 39.809 39.000 0.050 0.000 1.552 193 F HN 0.688 nan 8.300 nan 0.000 0.616 194 A N 3.267 126.012 122.820 -0.124 0.000 2.624 194 A HA -0.278 4.042 4.320 0.001 0.000 0.302 194 A C 1.538 179.192 177.584 0.115 0.000 1.504 194 A CA 1.330 53.361 52.037 -0.011 0.000 0.804 194 A CB -2.089 16.922 19.000 0.018 0.000 1.020 194 A HN 0.869 nan 8.150 nan 0.000 0.444 195 S N -0.004 115.733 115.700 0.061 0.000 2.359 195 S HA -0.202 4.268 4.470 0.001 0.000 0.223 195 S C 2.223 176.833 174.600 0.016 0.000 1.039 195 S CA 1.714 59.922 58.200 0.013 0.000 1.042 195 S CB -0.371 62.812 63.200 -0.027 0.000 0.915 195 S HN 0.965 nan 8.310 nan 0.000 0.439 196 S N 1.217 116.941 115.700 0.041 0.000 2.365 196 S HA -0.121 4.349 4.470 0.001 0.000 0.225 196 S C 1.552 176.225 174.600 0.123 0.000 1.039 196 S CA 1.380 59.614 58.200 0.057 0.000 1.033 196 S CB -0.518 62.715 63.200 0.055 0.000 0.887 196 S HN 0.483 nan 8.310 nan 0.000 0.447 197 F N 2.446 122.384 119.950 -0.021 0.000 2.084 197 F HA -0.050 4.477 4.527 -0.000 0.000 0.296 197 F C 1.981 177.790 175.800 0.014 0.000 1.111 197 F CA 0.848 58.844 58.000 -0.007 0.000 1.224 197 F CB -0.542 38.451 39.000 -0.012 0.000 0.991 197 F HN 0.060 nan 8.300 nan 0.000 0.471 198 I N 0.364 120.943 120.570 0.014 0.000 2.163 198 I HA -0.038 4.132 4.170 0.001 0.000 0.243 198 I C 1.653 177.736 176.117 -0.056 0.000 1.085 198 I CA 1.564 62.832 61.300 -0.053 0.000 1.347 198 I CB -2.111 35.948 38.000 0.099 0.000 1.044 198 I HN 0.312 nan 8.210 nan 0.000 0.408 199 G N 0.950 109.724 108.800 -0.043 0.000 2.828 199 G HA2 -0.222 3.739 3.960 0.001 0.000 0.463 199 G HA3 -0.222 3.739 3.960 0.001 0.000 0.463 199 G C -0.673 174.195 174.900 -0.054 0.000 1.394 199 G CA -0.528 44.542 45.100 -0.049 0.000 0.862 199 G HN 0.252 nan 8.290 nan 0.000 0.540 200 L N 0.093 121.298 121.223 -0.030 0.000 2.333 200 L HA 0.804 5.144 4.340 0.001 0.000 0.269 200 L C 0.660 177.579 176.870 0.081 0.000 1.010 200 L CA -0.612 54.241 54.840 0.023 0.000 0.818 200 L CB 2.141 44.183 42.059 -0.029 0.000 1.306 200 L HN 1.317 nan 8.230 nan 0.000 0.430 201 A N 2.530 125.444 122.820 0.157 0.000 2.330 201 A HA 0.776 5.096 4.320 0.001 0.000 0.313 201 A C -0.936 176.697 177.584 0.082 0.000 1.124 201 A CA -0.420 51.669 52.037 0.086 0.000 0.774 201 A CB 1.463 20.499 19.000 0.060 0.000 1.198 201 A HN 0.733 nan 8.150 nan 0.000 0.465 202 Q N 0.247 120.080 119.800 0.055 0.000 2.496 202 Q HA 0.566 4.906 4.340 0.001 0.000 0.286 202 Q C -1.112 174.925 176.000 0.062 0.000 1.103 202 Q CA -1.005 54.832 55.803 0.056 0.000 0.813 202 Q CB 2.311 31.081 28.738 0.054 0.000 1.444 202 Q HN 0.676 nan 8.270 nan 0.000 0.443 203 L N 2.028 123.285 121.223 0.057 0.000 2.369 203 L HA 0.232 4.572 4.340 0.001 0.000 0.279 203 L C -1.019 175.911 176.870 0.101 0.000 1.108 203 L CA 0.601 55.477 54.840 0.060 0.000 0.852 203 L CB -0.269 41.807 42.059 0.028 0.000 1.169 203 L HN 0.627 nan 8.230 nan 0.000 0.452 204 H N 3.126 122.195 119.070 -0.000 0.000 2.529 204 H HA 0.408 4.965 4.556 0.001 0.000 0.348 204 H C -0.965 174.363 175.328 -0.001 0.000 1.079 204 H CA -0.758 55.290 56.048 0.001 0.000 1.198 204 H CB 1.148 30.910 29.762 0.000 0.000 1.521 204 H HN 0.685 nan 8.280 nan 0.000 0.514 205 E N 5.301 125.189 120.200 -0.519 0.000 2.052 205 E HA 0.063 4.414 4.350 0.001 0.000 0.283 205 E C -0.232 175.957 176.600 -0.684 0.000 1.071 205 E CA -0.613 55.514 56.400 -0.455 0.000 0.851 205 E CB 0.302 29.878 29.700 -0.208 0.000 1.066 205 E HN 0.803 nan 8.360 nan 0.000 0.396 206 N N 3.299 121.689 118.700 -0.515 0.000 2.285 206 N HA -0.050 4.690 4.740 0.001 0.000 0.262 206 N C 0.473 175.922 175.510 -0.102 0.000 1.299 206 N CA -0.361 52.548 53.050 -0.236 0.000 0.930 206 N CB 0.394 38.866 38.487 -0.025 0.000 1.157 206 N HN 0.391 nan 8.380 nan 0.000 0.532 207 E N -0.083 120.106 120.200 -0.019 0.000 2.187 207 E HA -0.218 4.133 4.350 0.001 0.000 0.199 207 E C 0.705 177.292 176.600 -0.022 0.000 1.004 207 E CA 1.831 58.226 56.400 -0.009 0.000 0.813 207 E CB -0.234 29.472 29.700 0.010 0.000 0.736 207 E HN 0.641 nan 8.360 nan 0.000 0.468 208 D N -1.948 118.435 120.400 -0.028 0.000 2.368 208 D HA 0.120 4.760 4.640 0.001 0.000 0.218 208 D C 1.107 177.386 176.300 -0.034 0.000 1.112 208 D CA 0.578 54.563 54.000 -0.025 0.000 0.834 208 D CB 0.738 41.529 40.800 -0.017 0.000 0.953 208 D HN 0.276 nan 8.370 nan 0.000 0.505 209 G N 0.669 109.439 108.800 -0.051 0.000 2.217 209 G HA2 -0.281 3.679 3.960 0.001 0.000 0.246 209 G HA3 -0.281 3.679 3.960 0.001 0.000 0.246 209 G C 0.347 175.210 174.900 -0.061 0.000 0.990 209 G CA 0.252 45.319 45.100 -0.054 0.000 0.627 209 G HN 0.532 nan 8.290 nan 0.000 0.522 210 S N 0.043 115.707 115.700 -0.060 0.000 2.617 210 S HA 0.669 5.139 4.470 0.001 0.000 0.269 210 S C 0.070 174.624 174.600 -0.077 0.000 1.292 210 S CA 0.026 58.194 58.200 -0.054 0.000 1.010 210 S CB 0.801 63.980 63.200 -0.035 0.000 0.944 210 S HN 0.360 nan 8.310 nan 0.000 0.536 211 K N 2.075 122.442 120.400 -0.055 0.000 2.450 211 K HA 0.443 4.763 4.320 0.001 0.000 0.257 211 K C -1.143 175.444 176.600 -0.021 0.000 0.953 211 K CA -0.481 55.773 56.287 -0.055 0.000 0.844 211 K CB 1.700 34.175 32.500 -0.043 0.000 1.103 211 K HN 0.649 nan 8.250 nan 0.000 0.429 212 S N 2.137 117.839 115.700 0.005 0.000 2.599 212 S HA 0.510 4.980 4.470 0.001 0.000 0.294 212 S C -0.309 174.327 174.600 0.061 0.000 1.094 212 S CA -1.073 57.146 58.200 0.032 0.000 0.931 212 S CB 1.004 64.231 63.200 0.044 0.000 1.093 212 S HN 0.403 nan 8.310 nan 0.000 0.488 213 L N 1.852 123.094 121.223 0.032 0.000 2.410 213 L HA 0.420 4.760 4.340 0.001 0.000 0.273 213 L C -0.805 176.085 176.870 0.034 0.000 1.144 213 L CA -0.466 54.391 54.840 0.028 0.000 0.863 213 L CB 0.864 42.919 42.059 -0.007 0.000 1.140 213 L HN 0.624 nan 8.230 nan 0.000 0.463 214 L N 3.606 124.850 121.223 0.035 0.000 2.409 214 L HA 0.627 4.968 4.340 0.001 0.000 0.272 214 L C 0.074 176.934 176.870 -0.016 0.000 0.980 214 L CA -0.064 54.770 54.840 -0.009 0.000 0.826 214 L CB 1.830 43.844 42.059 -0.075 0.000 1.268 214 L HN 0.455 nan 8.230 nan 0.000 0.407 215 G N 1.831 110.617 108.800 -0.023 0.000 2.361 215 G HA2 0.392 4.352 3.960 0.001 0.000 0.260 215 G HA3 0.392 4.352 3.960 0.001 0.000 0.260 215 G C 0.592 175.473 174.900 -0.032 0.000 1.261 215 G CA 0.376 45.467 45.100 -0.014 0.000 0.897 215 G HN 0.909 nan 8.290 nan 0.000 0.499 216 T N -1.485 113.057 114.554 -0.020 0.000 2.978 216 T HA 0.303 4.653 4.350 0.001 0.000 0.248 216 T C 1.134 175.819 174.700 -0.024 0.000 1.018 216 T CA 0.654 62.736 62.100 -0.029 0.000 1.026 216 T CB 0.167 69.023 68.868 -0.019 0.000 1.032 216 T HN 0.901 nan 8.240 nan 0.000 0.485 217 S N -0.466 115.223 115.700 -0.020 0.000 2.595 217 S HA 0.741 5.211 4.470 0.001 0.000 0.281 217 S C 0.745 175.328 174.600 -0.028 0.000 1.117 217 S CA -0.240 57.947 58.200 -0.021 0.000 0.873 217 S CB 1.389 64.578 63.200 -0.018 0.000 1.108 217 S HN 1.258 nan 8.310 nan 0.000 0.477 218 G N 1.961 110.744 108.800 -0.028 0.000 2.596 218 G HA2 -0.367 3.594 3.960 0.001 0.000 0.295 218 G HA3 -0.367 3.594 3.960 0.001 0.000 0.295 218 G C 0.738 175.581 174.900 -0.095 0.000 1.240 218 G CA 0.626 45.695 45.100 -0.052 0.000 0.985 218 G HN 1.078 nan 8.290 nan 0.000 0.555 219 M N 0.092 119.591 119.600 -0.168 0.000 2.175 219 M HA -0.003 4.477 4.480 0.001 0.000 0.264 219 M C 2.516 178.757 176.300 -0.097 0.000 1.063 219 M CA 2.284 57.470 55.300 -0.190 0.000 1.119 219 M CB -0.300 32.117 32.600 -0.305 0.000 1.377 219 M HN 0.619 nan 8.290 nan 0.000 0.415 220 E N -0.696 119.470 120.200 -0.056 0.000 2.160 220 E HA -0.189 4.162 4.350 0.001 0.000 0.195 220 E C 1.983 178.565 176.600 -0.030 0.000 0.991 220 E CA 1.485 57.873 56.400 -0.021 0.000 0.810 220 E CB -0.177 29.539 29.700 0.026 0.000 0.742 220 E HN 0.460 nan 8.360 nan 0.000 0.466 221 S N -0.195 115.483 115.700 -0.037 0.000 2.404 221 S HA -0.020 4.450 4.470 0.001 0.000 0.223 221 S C 2.178 176.754 174.600 -0.039 0.000 1.040 221 S CA 0.712 58.889 58.200 -0.037 0.000 0.957 221 S CB 0.104 63.283 63.200 -0.035 0.000 0.826 221 S HN 0.067 nan 8.310 nan 0.000 0.491 222 S N 1.593 117.267 115.700 -0.044 0.000 2.355 222 S HA 0.143 4.613 4.470 0.001 0.000 0.222 222 S C 1.281 175.860 174.600 -0.036 0.000 1.031 222 S CA 0.923 59.099 58.200 -0.039 0.000 0.993 222 S CB -0.302 62.871 63.200 -0.046 0.000 0.859 222 S HN 0.478 nan 8.310 nan 0.000 0.453 223 L N 2.047 123.244 121.223 -0.044 0.000 2.737 223 L HA 0.225 4.565 4.340 0.001 0.000 0.236 223 L C 1.543 178.395 176.870 -0.029 0.000 1.219 223 L CA -0.188 54.631 54.840 -0.035 0.000 1.021 223 L CB -0.620 41.415 42.059 -0.041 0.000 1.291 223 L HN 0.211 nan 8.230 nan 0.000 0.470 224 N N 0.288 118.970 118.700 -0.030 0.000 2.120 224 N HA -0.175 4.566 4.740 0.001 0.000 0.188 224 N C 1.942 177.439 175.510 -0.022 0.000 1.024 224 N CA 1.522 54.556 53.050 -0.028 0.000 0.852 224 N CB 0.174 38.641 38.487 -0.034 0.000 1.003 224 N HN 0.094 nan 8.380 nan 0.000 0.424 225 S N -0.213 115.475 115.700 -0.019 0.000 2.387 225 S HA -0.096 4.375 4.470 0.001 0.000 0.230 225 S C 1.817 176.411 174.600 -0.010 0.000 1.035 225 S CA 1.110 59.302 58.200 -0.013 0.000 1.014 225 S CB -0.297 62.897 63.200 -0.011 0.000 0.836 225 S HN 0.368 nan 8.310 nan 0.000 0.466 226 I N 0.349 120.912 120.570 -0.012 0.000 2.406 226 I HA -0.055 4.115 4.170 0.001 0.000 0.249 226 I C 1.811 177.922 176.117 -0.009 0.000 1.122 226 I CA 0.871 62.166 61.300 -0.008 0.000 1.431 226 I CB -0.148 37.848 38.000 -0.006 0.000 1.087 226 I HN 0.193 nan 8.210 nan 0.000 0.424 227 L N 0.452 121.665 121.223 -0.016 0.000 2.270 227 L HA 0.162 4.502 4.340 0.001 0.000 0.210 227 L C 1.413 178.270 176.870 -0.023 0.000 1.104 227 L CA -0.160 54.666 54.840 -0.023 0.000 0.804 227 L CB -0.261 41.778 42.059 -0.034 0.000 0.937 227 L HN 0.107 nan 8.230 nan 0.000 0.450 228 A N 0.278 123.087 122.820 -0.018 0.000 2.425 228 A HA 0.500 4.820 4.320 0.001 0.000 0.249 228 A C 0.529 178.107 177.584 -0.009 0.000 1.084 228 A CA 0.139 52.168 52.037 -0.014 0.000 0.781 228 A CB 0.071 19.066 19.000 -0.009 0.000 1.019 228 A HN 0.207 nan 8.150 nan 0.000 0.490 229 G N 0.871 109.666 108.800 -0.009 0.000 2.507 229 G HA2 0.496 4.457 3.960 0.001 0.000 0.271 229 G HA3 0.496 4.457 3.960 0.001 0.000 0.271 229 G C 0.018 174.918 174.900 -0.001 0.000 1.189 229 G CA -0.193 44.904 45.100 -0.006 0.000 0.859 229 G HN 0.772 nan 8.290 nan 0.000 0.542 230 T N 1.604 116.158 114.554 -0.000 0.000 2.889 230 T HA 0.345 4.695 4.350 0.001 0.000 0.291 230 T C -0.275 174.425 174.700 0.001 0.000 0.995 230 T CA -0.465 61.636 62.100 0.002 0.000 1.092 230 T CB 1.490 70.359 68.868 0.002 0.000 0.954 230 T HN 0.424 nan 8.240 nan 0.000 0.506 231 D N 0.000 120.402 120.400 0.003 0.000 6.856 231 D HA 0.000 4.640 4.640 0.001 0.000 0.175 231 D CA 0.000 54.001 54.000 0.002 0.000 0.868 231 D CB 0.000 40.802 40.800 0.003 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683