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 2j2p_1_B DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.428 175.510 -0.137 0.000 1.280 71 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 71 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 72 P HA 0.036 nan 4.420 nan 0.000 0.218 72 P C 1.871 178.760 177.300 -0.685 0.000 1.149 72 P CA 0.951 63.861 63.100 -0.317 0.000 0.817 72 P CB 0.014 31.604 31.700 -0.183 0.000 0.785 73 c N -0.881 117.410 118.600 -0.515 0.000 2.413 73 c HA -0.122 4.446 4.570 -0.003 0.000 0.277 73 c C 2.445 176.332 174.090 -0.339 0.000 1.265 73 c CA 0.816 56.860 56.329 -0.476 0.000 1.752 73 c CB -1.850 40.591 42.510 -0.115 0.000 1.998 73 c HN 0.098 nan 8.230 nan 0.000 0.489 74 L N 0.441 121.522 121.223 -0.237 0.000 2.249 74 L HA 0.045 4.383 4.340 -0.003 0.000 0.207 74 L C 2.600 179.379 176.870 -0.151 0.000 1.090 74 L CA 1.813 56.564 54.840 -0.150 0.000 0.802 74 L CB -0.641 41.359 42.059 -0.098 0.000 0.947 74 L HN 0.537 nan 8.230 nan 0.000 0.453 75 T N -3.140 111.302 114.554 -0.187 0.000 3.145 75 T HA 0.266 4.615 4.350 -0.003 0.000 0.255 75 T C 0.692 175.303 174.700 -0.148 0.000 1.039 75 T CA -0.062 61.956 62.100 -0.137 0.000 0.928 75 T CB 0.108 68.915 68.868 -0.101 0.000 1.029 75 T HN 0.155 nan 8.240 nan 0.000 0.554 76 G N 2.132 110.789 108.800 -0.240 0.000 2.552 76 G HA2 0.684 4.642 3.960 -0.003 0.000 0.318 76 G HA3 0.684 4.642 3.960 -0.003 0.000 0.318 76 G C -2.860 172.028 174.900 -0.020 0.000 1.240 76 G CA -1.868 43.148 45.100 -0.140 0.000 1.002 76 G HN 0.193 nan 8.290 nan 0.000 0.493 77 P HA 0.336 nan 4.420 nan 0.000 0.278 77 P C -0.167 177.178 177.300 0.074 0.000 1.238 77 P CA -0.544 62.571 63.100 0.025 0.000 0.794 77 P CB 1.914 33.592 31.700 -0.037 0.000 0.955 78 R N 0.169 120.680 120.500 0.019 0.000 2.237 78 R HA 0.188 4.526 4.340 -0.003 0.000 0.195 78 R C 1.095 177.389 176.300 -0.011 0.000 0.956 78 R CA 0.729 56.844 56.100 0.024 0.000 1.029 78 R CB -0.798 29.504 30.300 0.004 0.000 0.972 78 R HN 0.691 nan 8.270 nan 0.000 0.493 79 T N -5.004 109.524 114.554 -0.043 0.000 2.754 79 T HA 0.207 4.555 4.350 -0.003 0.000 0.296 79 T C 0.983 175.621 174.700 -0.103 0.000 1.205 79 T CA -0.713 61.348 62.100 -0.064 0.000 1.009 79 T CB 1.310 70.135 68.868 -0.071 0.000 1.368 79 T HN -0.031 nan 8.240 nan 0.000 0.509 80 c N 0.389 118.926 118.600 -0.105 0.000 2.446 80 c HA 0.126 4.695 4.570 -0.003 0.000 0.279 80 c C 2.737 176.722 174.090 -0.175 0.000 1.366 80 c CA 0.772 57.016 56.329 -0.141 0.000 1.763 80 c CB -1.198 41.260 42.510 -0.086 0.000 1.929 80 c HN 1.020 nan 8.230 nan 0.000 0.509 81 K N 1.237 121.537 120.400 -0.168 0.000 2.009 81 K HA -0.195 4.123 4.320 -0.003 0.000 0.210 81 K C 1.450 177.955 176.600 -0.158 0.000 1.049 81 K CA 2.089 58.268 56.287 -0.180 0.000 0.929 81 K CB -0.245 32.148 32.500 -0.178 0.000 0.714 81 K HN 0.344 nan 8.250 nan 0.000 0.440 82 D N 0.931 121.250 120.400 -0.136 0.000 2.116 82 D HA -0.195 4.443 4.640 -0.003 0.000 0.193 82 D C 1.960 178.169 176.300 -0.152 0.000 0.998 82 D CA 1.151 55.079 54.000 -0.120 0.000 0.836 82 D CB -0.216 40.528 40.800 -0.092 0.000 0.951 82 D HN 0.231 nan 8.370 nan 0.000 0.449 83 L N -0.151 120.939 121.223 -0.221 0.000 2.093 83 L HA -0.131 4.208 4.340 -0.003 0.000 0.208 83 L C 2.304 179.019 176.870 -0.257 0.000 1.085 83 L CA 0.320 54.966 54.840 -0.324 0.000 0.755 83 L CB -0.242 41.447 42.059 -0.616 0.000 0.904 83 L HN 0.077 nan 8.230 nan 0.000 0.435 84 L N -0.099 120.964 121.223 -0.267 0.000 2.046 84 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 84 L C 2.021 178.713 176.870 -0.295 0.000 1.077 84 L CA 1.872 56.525 54.840 -0.312 0.000 0.747 84 L CB -0.673 41.258 42.059 -0.212 0.000 0.896 84 L HN 0.215 nan 8.230 nan 0.000 0.432 85 D N -0.189 120.105 120.400 -0.177 0.000 2.123 85 D HA -0.183 4.456 4.640 -0.003 0.000 0.196 85 D C 2.088 178.323 176.300 -0.107 0.000 0.992 85 D CA 1.321 55.253 54.000 -0.114 0.000 0.833 85 D CB -0.158 40.591 40.800 -0.085 0.000 0.954 85 D HN 0.352 nan 8.370 nan 0.000 0.455 86 R N -0.369 120.071 120.500 -0.099 0.000 2.328 86 R HA 0.252 4.590 4.340 -0.003 0.000 0.200 86 R C 1.011 177.253 176.300 -0.096 0.000 0.983 86 R CA 0.547 56.620 56.100 -0.045 0.000 1.062 86 R CB 0.170 30.484 30.300 0.023 0.000 0.956 86 R HN 0.150 nan 8.270 nan 0.000 0.479 87 G N 1.038 109.671 108.800 -0.278 0.000 2.203 87 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.231 87 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.231 87 G C -0.942 173.566 174.900 -0.654 0.000 1.058 87 G CA -0.494 44.306 45.100 -0.499 0.000 0.781 87 G HN 0.445 nan 8.290 nan 0.000 0.496 88 H N -0.831 117.863 119.070 -0.627 0.000 2.641 88 H HA 0.566 5.120 4.556 -0.003 0.000 0.295 88 H C 0.455 175.486 175.328 -0.495 0.000 1.070 88 H CA -0.874 54.939 56.048 -0.392 0.000 1.257 88 H CB 0.505 30.079 29.762 -0.314 0.000 1.393 88 H HN 0.160 nan 8.280 nan 0.000 0.464 89 F N 1.474 121.469 119.950 0.076 0.000 2.695 89 F HA 0.196 4.722 4.527 -0.003 0.000 0.303 89 F C -0.131 175.709 175.800 0.067 0.000 1.091 89 F CA -0.189 57.840 58.000 0.049 0.000 1.300 89 F CB 0.417 39.425 39.000 0.014 0.000 1.071 89 F HN 0.296 nan 8.300 nan 0.000 0.578 90 L N -0.193 121.164 121.223 0.224 0.000 2.309 90 L HA 0.390 4.729 4.340 -0.003 0.000 0.282 90 L C 0.538 177.510 176.870 0.170 0.000 1.036 90 L CA -0.375 54.569 54.840 0.174 0.000 0.806 90 L CB 1.436 43.584 42.059 0.149 0.000 1.220 90 L HN -0.175 nan 8.230 nan 0.000 0.429 91 S N 1.162 116.928 115.700 0.110 0.000 2.579 91 S HA 0.743 5.211 4.470 -0.003 0.000 0.275 91 S C 0.344 174.957 174.600 0.021 0.000 1.345 91 S CA 0.225 58.464 58.200 0.065 0.000 1.031 91 S CB 0.882 64.096 63.200 0.024 0.000 0.892 91 S HN 1.000 nan 8.310 nan 0.000 0.529 92 G N 0.540 109.292 108.800 -0.080 0.000 2.341 92 G HA2 0.263 4.221 3.960 -0.003 0.000 0.293 92 G HA3 0.263 4.221 3.960 -0.003 0.000 0.293 92 G C -2.285 172.405 174.900 -0.350 0.000 1.298 92 G CA -1.161 43.840 45.100 -0.165 0.000 0.868 92 G HN 0.557 nan 8.290 nan 0.000 0.540 93 W N 0.880 122.021 121.300 -0.266 0.000 2.335 93 W HA 0.696 5.354 4.660 -0.003 0.000 0.306 93 W C 0.293 176.580 176.519 -0.386 0.000 1.216 93 W CA 0.030 57.229 57.345 -0.245 0.000 1.237 93 W CB 0.767 30.110 29.460 -0.196 0.000 1.243 93 W HN 0.539 nan 8.180 nan 0.000 0.493 94 H N 0.171 119.268 119.070 0.045 0.000 2.622 94 H HA 0.384 4.939 4.556 -0.003 0.000 0.363 94 H C -0.039 175.269 175.328 -0.033 0.000 1.151 94 H CA -0.961 55.071 56.048 -0.028 0.000 1.184 94 H CB 1.964 31.646 29.762 -0.132 0.000 1.643 94 H HN 0.201 nan 8.280 nan 0.000 0.531 95 T N 3.367 117.960 114.554 0.065 0.000 2.771 95 T HA 0.491 4.839 4.350 -0.003 0.000 0.291 95 T C 0.032 174.669 174.700 -0.105 0.000 0.954 95 T CA -0.698 61.371 62.100 -0.050 0.000 1.045 95 T CB -0.381 68.422 68.868 -0.108 0.000 0.917 95 T HN 0.536 nan 8.240 nan 0.000 0.484 96 I N 1.937 122.411 120.570 -0.161 0.000 2.863 96 I HA 0.658 4.826 4.170 -0.003 0.000 0.311 96 I C -1.430 174.512 176.117 -0.291 0.000 1.026 96 I CA -1.687 59.545 61.300 -0.113 0.000 1.077 96 I CB 1.645 39.614 38.000 -0.051 0.000 1.262 96 I HN 0.458 nan 8.210 nan 0.000 0.461 97 Y N 3.333 123.617 120.300 -0.026 0.000 2.331 97 Y HA 0.551 5.100 4.550 -0.002 0.000 0.338 97 Y C 0.141 176.027 175.900 -0.023 0.000 0.976 97 Y CA -0.566 57.522 58.100 -0.020 0.000 1.137 97 Y CB 1.333 39.781 38.460 -0.020 0.000 1.172 97 Y HN 0.370 nan 8.280 nan 0.000 0.478 98 L N 5.506 126.766 121.223 0.062 0.000 2.472 98 L HA 0.133 4.471 4.340 -0.003 0.000 0.260 98 L C -1.219 175.679 176.870 0.048 0.000 1.209 98 L CA -1.588 53.271 54.840 0.031 0.000 0.817 98 L CB 0.355 42.415 42.059 0.002 0.000 1.106 98 L HN 0.418 nan 8.230 nan 0.000 0.479 99 P HA -0.212 nan 4.420 nan 0.000 0.216 99 P C 0.506 177.821 177.300 0.023 0.000 1.154 99 P CA 1.404 64.511 63.100 0.011 0.000 0.865 99 P CB -0.089 31.602 31.700 -0.014 0.000 0.789 100 D N -2.532 117.885 120.400 0.028 0.000 2.338 100 D HA -0.030 4.608 4.640 -0.003 0.000 0.239 100 D C 0.453 176.784 176.300 0.051 0.000 1.095 100 D CA -0.283 53.738 54.000 0.036 0.000 0.888 100 D CB -1.335 39.487 40.800 0.037 0.000 0.899 100 D HN 0.141 nan 8.370 nan 0.000 0.525 101 c N -0.776 117.868 118.600 0.073 0.000 5.102 101 c HA -0.203 4.365 4.570 -0.003 0.000 0.236 101 c C 0.790 174.989 174.090 0.181 0.000 1.316 101 c CA 0.132 56.532 56.329 0.118 0.000 1.394 101 c CB -2.355 40.198 42.510 0.072 0.000 1.902 101 c HN 0.669 nan 8.230 nan 0.000 0.644 102 R N 2.291 122.853 120.500 0.103 0.000 2.347 102 R HA 0.359 4.698 4.340 -0.003 0.000 0.304 102 R C -2.165 174.116 176.300 -0.032 0.000 1.072 102 R CA -0.631 55.502 56.100 0.054 0.000 0.980 102 R CB 0.741 31.054 30.300 0.022 0.000 0.986 102 R HN 0.336 nan 8.270 nan 0.000 0.448 103 P HA 0.126 nan 4.420 nan 0.000 0.278 103 P C -1.217 175.923 177.300 -0.266 0.000 1.238 103 P CA -0.260 62.554 63.100 -0.478 0.000 0.794 103 P CB 1.089 32.483 31.700 -0.510 0.000 0.955 104 L N 1.796 122.854 121.223 -0.274 0.000 2.526 104 L HA 0.285 4.624 4.340 -0.003 0.000 0.263 104 L C -1.016 175.792 176.870 -0.103 0.000 0.943 104 L CA -0.291 54.465 54.840 -0.141 0.000 0.859 104 L CB 2.573 44.576 42.059 -0.093 0.000 1.313 104 L HN 0.267 nan 8.230 nan 0.000 0.406 105 T N 4.263 118.790 114.554 -0.044 0.000 2.727 105 T HA 0.459 4.807 4.350 -0.003 0.000 0.298 105 T C 0.034 174.851 174.700 0.196 0.000 0.942 105 T CA -0.187 61.942 62.100 0.048 0.000 0.997 105 T CB 0.782 69.664 68.868 0.024 0.000 0.917 105 T HN 0.457 nan 8.240 nan 0.000 0.487 106 V N 2.763 122.765 119.914 0.146 0.000 3.019 106 V HA 0.781 4.900 4.120 -0.003 0.000 0.317 106 V C -0.491 175.425 176.094 -0.296 0.000 1.094 106 V CA -1.410 60.902 62.300 0.019 0.000 1.000 106 V CB 1.703 33.502 31.823 -0.040 0.000 1.060 106 V HN 0.578 nan 8.190 nan 0.000 0.443 107 L N 3.182 123.862 121.223 -0.905 0.000 2.281 107 L HA 0.568 4.906 4.340 -0.003 0.000 0.285 107 L C -0.165 176.455 176.870 -0.416 0.000 1.074 107 L CA 0.261 54.422 54.840 -1.132 0.000 0.817 107 L CB 0.077 41.284 42.059 -1.420 0.000 1.168 107 L HN 0.936 nan 8.230 nan 0.000 0.434 108 c N 4.151 122.613 118.600 -0.231 0.000 2.273 108 c HA 0.326 4.895 4.570 -0.003 0.000 0.328 108 c C 0.037 174.108 174.090 -0.032 0.000 1.275 108 c CA -0.931 55.366 56.329 -0.054 0.000 1.704 108 c CB 0.283 42.821 42.510 0.048 0.000 2.326 108 c HN 0.723 nan 8.230 nan 0.000 0.517 109 D N 3.987 124.397 120.400 0.017 0.000 2.365 109 D HA 0.187 4.825 4.640 -0.003 0.000 0.237 109 D C 0.576 176.958 176.300 0.136 0.000 1.190 109 D CA -0.187 53.845 54.000 0.052 0.000 0.867 109 D CB 0.678 41.489 40.800 0.019 0.000 1.050 109 D HN 0.388 nan 8.370 nan 0.000 0.491 110 M N 2.486 122.144 119.600 0.097 0.000 2.431 110 M HA 0.073 4.551 4.480 -0.003 0.000 0.237 110 M C 0.619 176.990 176.300 0.119 0.000 1.130 110 M CA 0.040 55.402 55.300 0.104 0.000 1.002 110 M CB 0.112 32.769 32.600 0.096 0.000 1.524 110 M HN 0.295 nan 8.290 nan 0.000 0.482 111 D N 0.389 120.850 120.400 0.101 0.000 2.463 111 D HA 0.061 4.700 4.640 -0.003 0.000 0.237 111 D C -0.007 176.321 176.300 0.046 0.000 1.013 111 D CA 0.870 54.907 54.000 0.061 0.000 0.910 111 D CB 0.754 41.569 40.800 0.026 0.000 1.080 111 D HN 0.083 nan 8.370 nan 0.000 0.498 112 T N 1.004 115.590 114.554 0.053 0.000 2.889 112 T HA 0.129 4.477 4.350 -0.003 0.000 0.291 112 T C -0.276 174.496 174.700 0.118 0.000 0.995 112 T CA -0.342 61.745 62.100 -0.022 0.000 1.092 112 T CB 1.153 69.902 68.868 -0.198 0.000 0.954 112 T HN 0.053 nan 8.240 nan 0.000 0.506 113 D N 1.364 121.770 120.400 0.011 0.000 2.829 113 D HA -0.211 4.428 4.640 -0.003 0.000 0.219 113 D C 1.278 177.709 176.300 0.219 0.000 1.239 113 D CA 1.982 56.022 54.000 0.066 0.000 0.685 113 D CB -1.245 39.550 40.800 -0.008 0.000 0.950 113 D HN 1.080 nan 8.370 nan 0.000 0.398 114 G N -0.538 108.327 108.800 0.108 0.000 2.358 114 G HA2 0.109 4.067 3.960 -0.003 0.000 0.224 114 G HA3 0.109 4.067 3.960 -0.003 0.000 0.224 114 G C 1.290 176.209 174.900 0.032 0.000 1.073 114 G CA 0.689 45.815 45.100 0.044 0.000 0.635 114 G HN 1.922 nan 8.290 nan 0.000 0.509 115 G N -1.270 107.586 108.800 0.094 0.000 2.663 115 G HA2 0.508 4.467 3.960 -0.003 0.000 0.686 115 G HA3 0.508 4.467 3.960 -0.003 0.000 0.686 115 G C 1.321 176.099 174.900 -0.202 0.000 1.288 115 G CA 1.145 46.275 45.100 0.051 0.000 0.836 115 G HN 2.606 nan 8.290 nan 0.000 0.584 116 G N -1.856 106.860 108.800 -0.141 0.000 2.132 116 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.234 116 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.234 116 G C 0.368 175.098 174.900 -0.283 0.000 0.989 116 G CA 0.868 45.824 45.100 -0.241 0.000 0.676 116 G HN 1.566 nan 8.290 nan 0.000 0.522 117 W N 0.630 121.881 121.300 -0.080 0.000 2.315 117 W HA 0.583 5.242 4.660 -0.003 0.000 0.316 117 W C 0.616 177.081 176.519 -0.091 0.000 1.211 117 W CA -0.304 56.991 57.345 -0.083 0.000 1.201 117 W CB 1.042 30.442 29.460 -0.101 0.000 1.184 117 W HN 0.037 nan 8.180 nan 0.000 0.544 118 T N 3.202 117.854 114.554 0.163 0.000 2.738 118 T HA 0.319 4.667 4.350 -0.003 0.000 0.298 118 T C -0.139 174.610 174.700 0.081 0.000 0.962 118 T CA -0.625 61.521 62.100 0.076 0.000 0.972 118 T CB 0.317 69.222 68.868 0.061 0.000 0.928 118 T HN 0.087 nan 8.240 nan 0.000 0.474 119 V N 5.480 125.388 119.914 -0.009 0.000 2.530 119 V HA 0.270 4.389 4.120 -0.003 0.000 0.282 119 V C 0.617 176.728 176.094 0.028 0.000 1.048 119 V CA -0.252 61.995 62.300 -0.088 0.000 0.997 119 V CB 0.209 31.967 31.823 -0.108 0.000 0.987 119 V HN 0.970 nan 8.190 nan 0.000 0.477 120 F N 1.044 120.933 119.950 -0.101 0.000 2.728 120 F HA 0.495 5.020 4.527 -0.003 0.000 0.314 120 F C 0.345 175.920 175.800 -0.375 0.000 1.094 120 F CA -0.189 57.705 58.000 -0.178 0.000 1.217 120 F CB 0.300 39.112 39.000 -0.312 0.000 1.056 120 F HN 0.451 nan 8.300 nan 0.000 0.577 121 Q N 1.850 121.295 119.800 -0.591 0.000 2.377 121 Q HA 0.498 4.836 4.340 -0.003 0.000 0.279 121 Q C -1.696 173.954 176.000 -0.584 0.000 1.049 121 Q CA -0.650 54.902 55.803 -0.418 0.000 0.825 121 Q CB 3.044 31.839 28.738 0.096 0.000 1.401 121 Q HN 0.531 nan 8.270 nan 0.000 0.404 122 R N 2.602 122.762 120.500 -0.567 0.000 2.542 122 R HA 0.422 4.761 4.340 -0.003 0.000 0.284 122 R C -1.379 174.826 176.300 -0.158 0.000 1.167 122 R CA -0.494 55.374 56.100 -0.387 0.000 1.000 122 R CB 1.070 31.098 30.300 -0.453 0.000 1.229 122 R HN 0.535 nan 8.270 nan 0.000 0.416 123 R N 2.992 123.417 120.500 -0.125 0.000 2.664 123 R HA 0.530 4.869 4.340 -0.003 0.000 0.286 123 R C -0.301 176.025 176.300 0.044 0.000 0.967 123 R CA -0.716 55.355 56.100 -0.049 0.000 0.933 123 R CB 1.987 32.245 30.300 -0.071 0.000 1.146 123 R HN 0.476 nan 8.270 nan 0.000 0.468 124 V N 0.256 120.231 119.914 0.101 0.000 3.041 124 V HA -0.057 4.061 4.120 -0.003 0.000 0.243 124 V C -0.454 175.676 176.094 0.059 0.000 1.684 124 V CA 1.125 63.477 62.300 0.085 0.000 1.063 124 V CB 0.665 32.516 31.823 0.047 0.000 0.978 124 V HN 0.886 nan 8.190 nan 0.000 0.413 125 D N -0.876 119.399 120.400 -0.208 0.000 2.497 125 D HA 0.256 4.895 4.640 -0.003 0.000 0.256 125 D C 1.271 177.003 176.300 -0.947 0.000 1.273 125 D CA 0.856 54.628 54.000 -0.379 0.000 0.812 125 D CB 0.463 41.191 40.800 -0.119 0.000 1.190 125 D HN 0.864 nan 8.370 nan 0.000 0.524 126 G N 0.920 108.944 108.800 -1.294 0.000 2.176 126 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.252 126 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.252 126 G C 1.068 175.819 174.900 -0.248 0.000 1.024 126 G CA 1.008 45.564 45.100 -0.906 0.000 0.755 126 G HN 0.765 nan 8.290 nan 0.000 0.507 127 S N -2.083 113.541 115.700 -0.127 0.000 2.406 127 S HA 0.355 4.823 4.470 -0.003 0.000 0.224 127 S C 1.030 175.682 174.600 0.086 0.000 1.030 127 S CA 0.924 59.121 58.200 -0.005 0.000 0.958 127 S CB 0.481 63.688 63.200 0.012 0.000 0.811 127 S HN 0.856 nan 8.310 nan 0.000 0.489 128 V N 3.084 123.108 119.914 0.184 0.000 2.481 128 V HA 0.398 4.516 4.120 -0.003 0.000 0.286 128 V C -0.356 175.953 176.094 0.359 0.000 1.042 128 V CA -0.858 61.597 62.300 0.258 0.000 0.928 128 V CB 1.326 33.346 31.823 0.329 0.000 0.986 128 V HN 0.386 nan 8.190 nan 0.000 0.462 129 D N 2.513 123.047 120.400 0.224 0.000 2.317 129 D HA 0.228 4.866 4.640 -0.003 0.000 0.252 129 D C -0.033 176.397 176.300 0.217 0.000 1.174 129 D CA 0.047 54.187 54.000 0.234 0.000 0.866 129 D CB 0.760 41.629 40.800 0.116 0.000 1.127 129 D HN 0.355 nan 8.370 nan 0.000 0.467 130 F N 2.698 122.771 119.950 0.204 0.000 2.664 130 F HA 0.160 4.685 4.527 -0.003 0.000 0.303 130 F C 0.097 176.083 175.800 0.310 0.000 1.092 130 F CA -0.460 57.711 58.000 0.285 0.000 1.305 130 F CB -0.025 39.195 39.000 0.367 0.000 1.054 130 F HN 0.436 nan 8.300 nan 0.000 0.565 131 Y N 3.146 123.558 120.300 0.186 0.000 2.767 131 Y HA 0.364 4.912 4.550 -0.003 0.000 0.354 131 Y C 0.167 176.103 175.900 0.061 0.000 1.292 131 Y CA -1.079 57.106 58.100 0.142 0.000 1.749 131 Y CB -0.732 37.785 38.460 0.096 0.000 1.841 131 Y HN -0.157 nan 8.280 nan 0.000 0.454 132 R N 1.064 121.583 120.500 0.031 0.000 2.828 132 R HA 0.286 4.624 4.340 -0.003 0.000 0.264 132 R C -0.001 176.316 176.300 0.027 0.000 1.022 132 R CA -0.834 55.190 56.100 -0.126 0.000 1.021 132 R CB 0.517 30.518 30.300 -0.499 0.000 1.163 132 R HN 0.496 nan 8.270 nan 0.000 0.494 133 D N -0.237 120.158 120.400 -0.008 0.000 2.356 133 D HA -0.086 4.553 4.640 -0.003 0.000 0.258 133 D C 0.886 177.346 176.300 0.268 0.000 1.279 133 D CA -0.437 53.618 54.000 0.092 0.000 1.016 133 D CB 0.484 41.321 40.800 0.061 0.000 1.107 133 D HN 0.536 nan 8.370 nan 0.000 0.544 134 W N 0.107 121.471 121.300 0.107 0.000 2.379 134 W HA -0.112 4.547 4.660 -0.001 0.000 0.307 134 W C 1.895 178.535 176.519 0.203 0.000 1.200 134 W CA 1.756 59.209 57.345 0.181 0.000 1.297 134 W CB -0.439 29.102 29.460 0.135 0.000 1.140 134 W HN 0.495 nan 8.180 nan 0.000 0.507 135 A N 0.654 123.658 122.820 0.307 0.000 1.948 135 A HA -0.237 4.082 4.320 -0.003 0.000 0.220 135 A C 1.923 179.557 177.584 0.084 0.000 1.177 135 A CA 2.741 54.886 52.037 0.181 0.000 0.636 135 A CB -1.221 17.878 19.000 0.165 0.000 0.815 135 A HN 0.333 nan 8.150 nan 0.000 0.449 136 T N -1.913 112.684 114.554 0.072 0.000 2.851 136 T HA -0.055 4.293 4.350 -0.003 0.000 0.262 136 T C 1.733 176.497 174.700 0.107 0.000 1.043 136 T CA 1.383 63.498 62.100 0.025 0.000 1.140 136 T CB -0.399 68.371 68.868 -0.163 0.000 0.872 136 T HN 0.512 nan 8.240 nan 0.000 0.446 137 Y N 1.692 122.016 120.300 0.041 0.000 2.224 137 Y HA -0.088 4.460 4.550 -0.003 0.000 0.289 137 Y C 2.527 178.370 175.900 -0.095 0.000 1.146 137 Y CA 1.189 59.298 58.100 0.014 0.000 1.182 137 Y CB -0.124 38.247 38.460 -0.148 0.000 0.983 137 Y HN 0.090 nan 8.280 nan 0.000 0.524 138 K N 0.624 120.965 120.400 -0.098 0.000 2.009 138 K HA -0.283 4.035 4.320 -0.003 0.000 0.210 138 K C 1.967 178.548 176.600 -0.031 0.000 1.049 138 K CA 2.154 58.343 56.287 -0.164 0.000 0.929 138 K CB -0.170 32.266 32.500 -0.106 0.000 0.714 138 K HN 0.539 nan 8.250 nan 0.000 0.440 139 Q N -0.672 119.152 119.800 0.040 0.000 2.408 139 Q HA 0.162 4.501 4.340 -0.003 0.000 0.205 139 Q C 0.332 176.369 176.000 0.063 0.000 0.919 139 Q CA 0.412 56.245 55.803 0.050 0.000 0.932 139 Q CB 0.574 29.346 28.738 0.057 0.000 1.058 139 Q HN 0.310 nan 8.270 nan 0.000 0.517 140 G N 1.150 110.025 108.800 0.126 0.000 2.690 140 G HA2 0.016 3.974 3.960 -0.003 0.000 0.686 140 G HA3 0.016 3.974 3.960 -0.003 0.000 0.686 140 G C -0.673 174.320 174.900 0.155 0.000 1.277 140 G CA -0.441 44.720 45.100 0.103 0.000 0.799 140 G HN 0.649 nan 8.290 nan 0.000 0.613 141 F N -1.085 118.869 119.950 0.007 0.000 2.744 141 F HA 0.864 5.390 4.527 -0.002 0.000 0.311 141 F C 0.615 176.402 175.800 -0.021 0.000 1.144 141 F CA 0.207 58.167 58.000 -0.067 0.000 0.938 141 F CB 1.024 39.915 39.000 -0.182 0.000 1.292 141 F HN 2.505 nan 8.300 nan 0.000 0.444 142 G N 0.872 109.776 108.800 0.173 0.000 2.341 142 G HA2 0.424 4.383 3.960 -0.003 0.000 0.196 142 G HA3 0.424 4.383 3.960 -0.003 0.000 0.196 142 G C -1.265 173.677 174.900 0.070 0.000 1.231 142 G CA -0.331 44.851 45.100 0.136 0.000 1.155 142 G HN 1.939 nan 8.290 nan 0.000 0.529 143 S N -1.126 114.635 115.700 0.102 0.000 2.603 143 S HA 0.582 5.050 4.470 -0.003 0.000 0.274 143 S C 1.031 175.575 174.600 -0.094 0.000 1.168 143 S CA 0.226 58.407 58.200 -0.032 0.000 0.963 143 S CB 1.587 64.799 63.200 0.022 0.000 1.078 143 S HN 0.822 nan 8.310 nan 0.000 0.477 144 R N 2.183 122.382 120.500 -0.501 0.000 2.211 144 R HA -0.066 4.272 4.340 -0.003 0.000 0.240 144 R C 1.166 177.365 176.300 -0.169 0.000 1.144 144 R CA 1.223 56.785 56.100 -0.897 0.000 0.992 144 R CB -0.328 28.978 30.300 -1.657 0.000 0.869 144 R HN 0.527 nan 8.270 nan 0.000 0.462 145 L N -1.181 119.982 121.223 -0.099 0.000 2.395 145 L HA 0.030 4.368 4.340 -0.003 0.000 0.218 145 L C 1.414 178.361 176.870 0.129 0.000 1.130 145 L CA 1.491 56.345 54.840 0.023 0.000 0.826 145 L CB 0.013 42.063 42.059 -0.015 0.000 0.941 145 L HN 0.291 nan 8.230 nan 0.000 0.451 146 G N -2.391 106.528 108.800 0.199 0.000 3.554 146 G HA2 0.188 4.146 3.960 -0.003 0.000 0.168 146 G HA3 0.188 4.146 3.960 -0.003 0.000 0.168 146 G C -0.608 174.502 174.900 0.351 0.000 1.271 146 G CA -0.434 44.804 45.100 0.230 0.000 1.339 146 G HN 0.105 nan 8.290 nan 0.000 0.731 147 E N -0.091 120.300 120.200 0.319 0.000 2.283 147 E HA 0.609 4.957 4.350 -0.003 0.000 0.267 147 E C -1.090 175.809 176.600 0.499 0.000 1.045 147 E CA -0.448 56.177 56.400 0.376 0.000 0.884 147 E CB 1.918 31.862 29.700 0.407 0.000 1.106 147 E HN 0.517 nan 8.360 nan 0.000 0.408 148 F N -1.258 118.913 119.950 0.368 0.000 2.793 148 F HA 0.398 4.923 4.527 -0.003 0.000 0.316 148 F C -2.318 173.546 175.800 0.106 0.000 1.147 148 F CA -1.197 56.851 58.000 0.080 0.000 0.930 148 F CB 1.033 40.093 39.000 0.100 0.000 1.277 148 F HN 0.540 nan 8.300 nan 0.000 0.443 149 W N 6.291 127.382 121.300 -0.348 0.000 2.781 149 W HA 0.392 5.051 4.660 -0.002 0.000 0.333 149 W C -0.497 175.994 176.519 -0.048 0.000 1.047 149 W CA -0.923 56.261 57.345 -0.268 0.000 1.236 149 W CB 2.168 31.209 29.460 -0.698 0.000 1.394 149 W HN 0.915 nan 8.180 nan 0.000 0.466 150 L N 4.601 125.738 121.223 -0.144 0.000 2.191 150 L HA 0.071 4.409 4.340 -0.003 0.000 0.212 150 L C 0.918 177.707 176.870 -0.135 0.000 1.103 150 L CA 2.105 56.919 54.840 -0.043 0.000 0.769 150 L CB -0.370 41.678 42.059 -0.019 0.000 0.908 150 L HN 0.733 nan 8.230 nan 0.000 0.438 151 G N -1.005 107.638 108.800 -0.262 0.000 2.885 151 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.685 151 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.685 151 G C -0.093 174.706 174.900 -0.168 0.000 1.216 151 G CA -0.219 44.866 45.100 -0.025 0.000 0.790 151 G HN 0.081 nan 8.290 nan 0.000 0.631 152 N N 0.652 119.226 118.700 -0.209 0.000 2.120 152 N HA -0.077 4.662 4.740 -0.003 0.000 0.188 152 N C 1.689 176.932 175.510 -0.445 0.000 1.024 152 N CA 1.592 54.254 53.050 -0.646 0.000 0.852 152 N CB -0.118 37.408 38.487 -1.602 0.000 1.003 152 N HN 0.639 nan 8.380 nan 0.000 0.424 153 D N 0.872 121.164 120.400 -0.180 0.000 2.104 153 D HA -0.091 4.548 4.640 -0.003 0.000 0.194 153 D C 1.522 177.856 176.300 0.057 0.000 0.994 153 D CA 0.852 54.896 54.000 0.072 0.000 0.830 153 D CB -0.407 40.453 40.800 0.100 0.000 0.959 153 D HN 0.215 nan 8.370 nan 0.000 0.452 154 N N 0.562 119.246 118.700 -0.028 0.000 2.084 154 N HA -0.090 4.648 4.740 -0.003 0.000 0.190 154 N C 2.122 177.583 175.510 -0.081 0.000 1.030 154 N CA 0.488 53.511 53.050 -0.045 0.000 0.849 154 N CB -0.357 38.093 38.487 -0.061 0.000 1.012 154 N HN 0.291 nan 8.380 nan 0.000 0.423 155 I N 0.621 121.094 120.570 -0.161 0.000 2.226 155 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 155 I C 2.468 178.527 176.117 -0.096 0.000 1.100 155 I CA 1.124 62.288 61.300 -0.227 0.000 1.374 155 I CB -0.419 37.307 38.000 -0.457 0.000 1.057 155 I HN 0.331 nan 8.210 nan 0.000 0.413 156 H N 1.605 120.614 119.070 -0.100 0.000 2.321 156 H HA -0.152 4.403 4.556 -0.002 0.000 0.300 156 H C 2.214 177.539 175.328 -0.005 0.000 1.087 156 H CA 1.727 57.767 56.048 -0.013 0.000 1.319 156 H CB 0.221 30.043 29.762 0.100 0.000 1.379 156 H HN 0.325 nan 8.280 nan 0.000 0.501 157 A N 1.414 124.125 122.820 -0.182 0.000 2.019 157 A HA -0.066 4.252 4.320 -0.003 0.000 0.219 157 A C 2.806 180.293 177.584 -0.161 0.000 1.164 157 A CA 0.930 52.839 52.037 -0.213 0.000 0.644 157 A CB -0.691 18.277 19.000 -0.054 0.000 0.805 157 A HN 0.439 nan 8.150 nan 0.000 0.449 158 L N -0.464 120.693 121.223 -0.110 0.000 2.005 158 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 158 L C 2.609 179.440 176.870 -0.065 0.000 1.072 158 L CA 1.850 56.651 54.840 -0.065 0.000 0.744 158 L CB -0.538 41.501 42.059 -0.034 0.000 0.895 158 L HN 0.619 nan 8.230 nan 0.000 0.433 159 T N -3.733 110.773 114.554 -0.080 0.000 3.163 159 T HA 0.367 4.716 4.350 -0.003 0.000 0.252 159 T C 1.165 175.806 174.700 -0.098 0.000 1.056 159 T CA 0.311 62.386 62.100 -0.042 0.000 0.947 159 T CB 0.474 69.354 68.868 0.021 0.000 1.016 159 T HN 0.220 nan 8.240 nan 0.000 0.554 160 A N 1.589 124.295 122.820 -0.190 0.000 1.858 160 A HA 0.262 4.580 4.320 -0.003 0.000 0.215 160 A C 1.367 178.896 177.584 -0.091 0.000 1.320 160 A CA 0.220 52.137 52.037 -0.200 0.000 0.601 160 A CB -0.659 18.111 19.000 -0.383 0.000 0.976 160 A HN 0.464 nan 8.150 nan 0.000 0.470 161 Q N 0.627 120.378 119.800 -0.081 0.000 2.359 161 Q HA 0.460 4.799 4.340 -0.003 0.000 0.249 161 Q C -0.013 175.967 176.000 -0.033 0.000 1.181 161 Q CA 0.953 56.730 55.803 -0.043 0.000 0.897 161 Q CB -0.538 28.180 28.738 -0.034 0.000 1.424 161 Q HN 1.075 nan 8.270 nan 0.000 0.478 162 G N 1.426 110.213 108.800 -0.023 0.000 2.359 162 G HA2 0.069 4.027 3.960 -0.003 0.000 0.303 162 G HA3 0.069 4.027 3.960 -0.003 0.000 0.303 162 G C -1.256 173.642 174.900 -0.003 0.000 1.293 162 G CA -0.671 44.420 45.100 -0.015 0.000 0.964 162 G HN 0.327 nan 8.290 nan 0.000 0.531 163 T N 1.278 115.834 114.554 0.003 0.000 2.815 163 T HA 0.711 5.059 4.350 -0.003 0.000 0.289 163 T C -0.219 174.499 174.700 0.030 0.000 1.000 163 T CA -0.145 61.968 62.100 0.021 0.000 0.958 163 T CB 1.257 70.137 68.868 0.019 0.000 0.944 163 T HN 0.899 nan 8.240 nan 0.000 0.442 164 S N 2.897 118.639 115.700 0.070 0.000 2.500 164 S HA 0.489 4.958 4.470 -0.003 0.000 0.301 164 S C -0.232 174.465 174.600 0.162 0.000 1.092 164 S CA -1.294 56.961 58.200 0.093 0.000 1.030 164 S CB 1.572 64.846 63.200 0.124 0.000 1.031 164 S HN 0.817 nan 8.310 nan 0.000 0.483 165 E N 1.492 121.784 120.200 0.153 0.000 2.283 165 E HA 0.648 4.996 4.350 -0.003 0.000 0.271 165 E C -0.969 175.843 176.600 0.352 0.000 1.031 165 E CA -0.971 55.575 56.400 0.244 0.000 0.868 165 E CB 0.976 30.800 29.700 0.206 0.000 1.094 165 E HN 0.423 nan 8.360 nan 0.000 0.401 166 L N 1.223 122.650 121.223 0.340 0.000 2.346 166 L HA 0.521 4.859 4.340 -0.003 0.000 0.276 166 L C -0.797 176.177 176.870 0.173 0.000 1.006 166 L CA -0.569 54.389 54.840 0.196 0.000 0.817 166 L CB 1.713 43.735 42.059 -0.060 0.000 1.272 166 L HN 0.688 nan 8.230 nan 0.000 0.421 167 R N 2.377 122.806 120.500 -0.119 0.000 2.670 167 R HA 0.722 5.060 4.340 -0.003 0.000 0.289 167 R C -1.380 174.742 176.300 -0.297 0.000 0.965 167 R CA -0.423 55.498 56.100 -0.297 0.000 0.899 167 R CB 1.968 31.714 30.300 -0.923 0.000 1.173 167 R HN 0.761 nan 8.270 nan 0.000 0.456 168 T N 2.889 117.336 114.554 -0.178 0.000 2.786 168 T HA 0.298 4.647 4.350 -0.003 0.000 0.283 168 T C -1.257 173.265 174.700 -0.297 0.000 0.992 168 T CA -0.725 61.217 62.100 -0.264 0.000 0.954 168 T CB 1.121 69.809 68.868 -0.300 0.000 0.934 168 T HN 0.451 nan 8.240 nan 0.000 0.440 169 D N 3.139 123.343 120.400 -0.326 0.000 2.217 169 D HA 0.532 5.171 4.640 -0.003 0.000 0.243 169 D C -0.493 175.607 176.300 -0.333 0.000 1.054 169 D CA -0.319 53.521 54.000 -0.267 0.000 0.838 169 D CB 2.051 42.713 40.800 -0.230 0.000 1.162 169 D HN 0.330 nan 8.370 nan 0.000 0.472 170 L N 1.370 122.382 121.223 -0.352 0.000 2.401 170 L HA 0.600 4.938 4.340 -0.003 0.000 0.266 170 L C -0.790 175.868 176.870 -0.354 0.000 0.991 170 L CA -1.043 53.493 54.840 -0.507 0.000 0.818 170 L CB 2.547 44.052 42.059 -0.925 0.000 1.321 170 L HN 0.002 nan 8.230 nan 0.000 0.413 171 V N 0.612 120.353 119.914 -0.289 0.000 2.623 171 V HA 0.302 4.421 4.120 -0.003 0.000 0.304 171 V C -0.863 175.193 176.094 -0.063 0.000 1.054 171 V CA -0.818 61.296 62.300 -0.311 0.000 0.882 171 V CB 2.078 33.551 31.823 -0.583 0.000 1.002 171 V HN 0.858 nan 8.190 nan 0.000 0.424 172 D N 2.538 122.922 120.400 -0.026 0.000 2.506 172 D HA 0.306 4.944 4.640 -0.003 0.000 0.272 172 D C 0.381 176.620 176.300 -0.101 0.000 1.214 172 D CA -0.674 53.332 54.000 0.011 0.000 1.067 172 D CB 0.649 41.416 40.800 -0.055 0.000 1.117 172 D HN 0.281 nan 8.370 nan 0.000 0.578 173 F N -1.183 118.867 119.950 0.165 0.000 2.804 173 F HA 0.184 4.709 4.527 -0.003 0.000 0.303 173 F C 1.131 176.974 175.800 0.071 0.000 1.154 173 F CA 0.126 58.185 58.000 0.099 0.000 1.401 173 F CB -0.021 39.027 39.000 0.080 0.000 1.106 173 F HN 0.288 nan 8.300 nan 0.000 0.568 174 E N -0.394 119.904 120.200 0.164 0.000 2.736 174 E HA 0.050 4.398 4.350 -0.003 0.000 0.208 174 E C -0.426 176.205 176.600 0.051 0.000 0.996 174 E CA -0.133 56.326 56.400 0.100 0.000 1.104 174 E CB -0.018 29.730 29.700 0.081 0.000 1.111 174 E HN 0.117 nan 8.360 nan 0.000 0.455 175 D N 1.575 121.979 120.400 0.008 0.000 2.737 175 D HA -0.187 4.452 4.640 -0.003 0.000 0.233 175 D C -0.708 175.607 176.300 0.025 0.000 1.155 175 D CA 0.571 54.556 54.000 -0.025 0.000 0.667 175 D CB -0.601 40.244 40.800 0.075 0.000 1.060 175 D HN 0.240 nan 8.370 nan 0.000 0.427 176 N N 0.445 119.134 118.700 -0.017 0.000 2.497 176 N HA 0.160 4.898 4.740 -0.003 0.000 0.271 176 N C -0.489 174.999 175.510 -0.037 0.000 1.142 176 N CA 0.220 53.291 53.050 0.035 0.000 0.965 176 N CB 0.507 38.997 38.487 0.005 0.000 1.077 176 N HN 0.213 nan 8.380 nan 0.000 0.462 177 Y N 1.156 121.458 120.300 0.003 0.000 2.330 177 Y HA 0.254 4.802 4.550 -0.002 0.000 0.336 177 Y C 0.730 176.634 175.900 0.005 0.000 1.036 177 Y CA -0.471 57.626 58.100 -0.006 0.000 1.125 177 Y CB 1.321 39.776 38.460 -0.009 0.000 1.194 177 Y HN 0.248 nan 8.280 nan 0.000 0.469 178 Q N 3.379 123.225 119.800 0.077 0.000 2.587 178 Q HA 0.679 5.018 4.340 -0.003 0.000 0.293 178 Q C -1.459 174.558 176.000 0.029 0.000 1.083 178 Q CA -1.151 54.662 55.803 0.016 0.000 0.792 178 Q CB 3.300 31.986 28.738 -0.085 0.000 1.484 178 Q HN 0.646 nan 8.270 nan 0.000 0.446 179 F N -1.947 117.900 119.950 -0.172 0.000 2.779 179 F HA 0.909 5.435 4.527 -0.003 0.000 0.316 179 F C -2.056 173.639 175.800 -0.175 0.000 1.164 179 F CA -1.108 56.749 58.000 -0.237 0.000 0.924 179 F CB 1.175 40.058 39.000 -0.196 0.000 1.348 179 F HN 0.623 nan 8.300 nan 0.000 0.467 180 A N 1.953 124.779 122.820 0.011 0.000 2.488 180 A HA 0.730 5.049 4.320 -0.003 0.000 0.298 180 A C -1.732 175.965 177.584 0.189 0.000 1.044 180 A CA -0.822 51.277 52.037 0.103 0.000 0.693 180 A CB 2.019 21.248 19.000 0.382 0.000 1.272 180 A HN 0.937 nan 8.150 nan 0.000 0.402 181 K N 0.743 121.083 120.400 -0.101 0.000 2.385 181 K HA 0.747 5.065 4.320 -0.003 0.000 0.248 181 K C -2.062 174.288 176.600 -0.417 0.000 0.955 181 K CA -0.546 55.696 56.287 -0.074 0.000 0.816 181 K CB 1.701 34.212 32.500 0.020 0.000 1.250 181 K HN 0.683 nan 8.250 nan 0.000 0.434 182 Y N 0.966 121.331 120.300 0.108 0.000 2.433 182 Y HA 0.283 4.832 4.550 -0.002 0.000 0.337 182 Y C 0.869 176.854 175.900 0.140 0.000 1.026 182 Y CA -0.824 57.369 58.100 0.153 0.000 1.037 182 Y CB 1.994 40.602 38.460 0.247 0.000 1.245 182 Y HN 0.601 nan 8.280 nan 0.000 0.443 183 R N 1.019 121.664 120.500 0.241 0.000 2.103 183 R HA -0.099 4.240 4.340 -0.003 0.000 0.242 183 R C 0.161 176.569 176.300 0.181 0.000 1.142 183 R CA 1.657 57.854 56.100 0.163 0.000 0.960 183 R CB -0.147 30.232 30.300 0.130 0.000 0.858 183 R HN 0.635 nan 8.270 nan 0.000 0.439 184 S N -1.520 114.315 115.700 0.226 0.000 2.638 184 S HA 0.597 5.065 4.470 -0.003 0.000 0.274 184 S C -1.295 173.473 174.600 0.280 0.000 1.157 184 S CA -1.066 57.260 58.200 0.210 0.000 0.826 184 S CB 2.127 65.402 63.200 0.124 0.000 1.139 184 S HN 0.165 nan 8.310 nan 0.000 0.474 185 F N 0.649 120.628 119.950 0.048 0.000 2.722 185 F HA 0.696 5.222 4.527 -0.003 0.000 0.336 185 F C -1.123 174.655 175.800 -0.037 0.000 1.216 185 F CA -0.241 57.752 58.000 -0.011 0.000 1.065 185 F CB 1.319 40.338 39.000 0.032 0.000 1.325 185 F HN 0.916 nan 8.300 nan 0.000 0.524 186 K N 5.665 125.720 120.400 -0.574 0.000 2.498 186 K HA 0.759 5.077 4.320 -0.003 0.000 0.254 186 K C -1.872 174.401 176.600 -0.546 0.000 0.933 186 K CA -0.934 55.104 56.287 -0.414 0.000 0.806 186 K CB 2.346 34.747 32.500 -0.165 0.000 1.301 186 K HN 0.535 nan 8.250 nan 0.000 0.432 187 V N 1.224 120.949 119.914 -0.316 0.000 2.604 187 V HA 0.868 4.986 4.120 -0.003 0.000 0.305 187 V C -0.158 176.048 176.094 0.186 0.000 1.043 187 V CA -0.486 61.756 62.300 -0.097 0.000 0.888 187 V CB 1.181 32.993 31.823 -0.017 0.000 0.995 187 V HN 0.939 nan 8.190 nan 0.000 0.429 188 A N 4.195 127.100 122.820 0.142 0.000 2.292 188 A HA 0.564 4.882 4.320 -0.003 0.000 0.265 188 A C 0.340 177.786 177.584 -0.229 0.000 1.133 188 A CA 0.326 52.406 52.037 0.071 0.000 0.807 188 A CB -0.100 18.902 19.000 0.005 0.000 1.102 188 A HN 1.251 nan 8.150 nan 0.000 0.502 189 D N -1.203 118.820 120.400 -0.629 0.000 2.414 189 D HA 0.083 4.722 4.640 -0.003 0.000 0.259 189 D C 0.839 176.785 176.300 -0.591 0.000 1.269 189 D CA 0.135 53.674 54.000 -0.767 0.000 1.028 189 D CB 0.102 40.544 40.800 -0.597 0.000 1.093 189 D HN 0.648 nan 8.370 nan 0.000 0.545 190 E N -0.757 119.098 120.200 -0.575 0.000 2.110 190 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 190 E C 2.006 178.419 176.600 -0.311 0.000 0.988 190 E CA 1.029 56.995 56.400 -0.722 0.000 0.804 190 E CB -0.306 29.275 29.700 -0.199 0.000 0.745 190 E HN 0.529 nan 8.360 nan 0.000 0.458 191 A N 1.138 123.847 122.820 -0.185 0.000 1.986 191 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 191 A C 1.751 179.278 177.584 -0.095 0.000 1.171 191 A CA 1.412 53.388 52.037 -0.101 0.000 0.640 191 A CB -0.245 18.713 19.000 -0.070 0.000 0.811 191 A HN 0.188 nan 8.150 nan 0.000 0.451 192 E N -0.585 119.537 120.200 -0.130 0.000 2.419 192 E HA 0.112 4.461 4.350 -0.003 0.000 0.190 192 E C -0.379 176.198 176.600 -0.038 0.000 1.040 192 E CA -0.084 56.274 56.400 -0.070 0.000 0.900 192 E CB -0.081 29.584 29.700 -0.057 0.000 1.054 192 E HN 0.589 nan 8.360 nan 0.000 0.462 193 K N 0.217 120.571 120.400 -0.078 0.000 3.077 193 K HA -0.230 4.088 4.320 -0.003 0.000 0.264 193 K C -0.858 175.876 176.600 0.223 0.000 1.008 193 K CA 0.384 56.731 56.287 0.100 0.000 0.740 193 K CB -1.870 30.736 32.500 0.175 0.000 1.273 193 K HN 0.231 nan 8.250 nan 0.000 0.477 194 Y N -1.989 118.440 120.300 0.216 0.000 3.225 194 Y HA -0.347 4.202 4.550 -0.003 0.000 0.211 194 Y C 0.870 176.956 175.900 0.310 0.000 1.223 194 Y CA 0.854 59.065 58.100 0.184 0.000 1.284 194 Y CB -2.211 36.312 38.460 0.105 0.000 1.367 194 Y HN 0.481 nan 8.280 nan 0.000 0.566 195 N N 0.757 119.628 118.700 0.284 0.000 2.293 195 N HA 0.082 4.821 4.740 -0.003 0.000 0.253 195 N C -0.032 175.532 175.510 0.091 0.000 1.248 195 N CA -0.133 53.049 53.050 0.219 0.000 0.845 195 N CB 0.431 38.978 38.487 0.099 0.000 1.073 195 N HN 0.372 nan 8.380 nan 0.000 0.464 196 L N 4.480 125.666 121.223 -0.063 0.000 2.312 196 L HA 0.346 4.684 4.340 -0.003 0.000 0.281 196 L C -0.929 175.752 176.870 -0.315 0.000 1.070 196 L CA -0.374 54.183 54.840 -0.471 0.000 0.805 196 L CB 1.407 42.873 42.059 -0.987 0.000 1.174 196 L HN 0.242 nan 8.230 nan 0.000 0.434 197 V N 6.697 126.394 119.914 -0.362 0.000 2.325 197 V HA 0.372 4.490 4.120 -0.003 0.000 0.280 197 V C -0.520 175.445 176.094 -0.215 0.000 1.016 197 V CA -0.470 61.702 62.300 -0.213 0.000 0.818 197 V CB 1.104 32.845 31.823 -0.138 0.000 1.019 197 V HN 0.633 nan 8.190 nan 0.000 0.434 198 L N 4.783 125.923 121.223 -0.140 0.000 2.287 198 L HA 0.861 5.200 4.340 -0.003 0.000 0.287 198 L C 0.892 177.803 176.870 0.068 0.000 1.022 198 L CA 0.456 55.264 54.840 -0.053 0.000 0.814 198 L CB 1.306 43.311 42.059 -0.089 0.000 1.217 198 L HN 0.647 nan 8.230 nan 0.000 0.420 199 G N 3.129 112.012 108.800 0.138 0.000 2.631 199 G HA2 0.449 4.408 3.960 -0.003 0.000 0.271 199 G HA3 0.449 4.408 3.960 -0.003 0.000 0.271 199 G C -0.289 174.777 174.900 0.277 0.000 1.302 199 G CA -0.163 45.042 45.100 0.176 0.000 1.002 199 G HN 0.990 nan 8.290 nan 0.000 0.519 200 A N -0.980 121.981 122.820 0.235 0.000 2.425 200 A HA 0.440 4.758 4.320 -0.003 0.000 0.242 200 A C -0.216 177.560 177.584 0.320 0.000 1.077 200 A CA -0.403 51.792 52.037 0.262 0.000 0.781 200 A CB 0.105 19.205 19.000 0.166 0.000 1.020 200 A HN 0.721 nan 8.150 nan 0.000 0.494 201 F N 3.133 123.166 119.950 0.140 0.000 2.506 201 F HA 0.277 4.802 4.527 -0.003 0.000 0.371 201 F C 1.026 176.766 175.800 -0.101 0.000 1.078 201 F CA 0.067 57.992 58.000 -0.126 0.000 1.195 201 F CB 0.519 39.479 39.000 -0.066 0.000 1.099 201 F HN 0.239 nan 8.300 nan 0.000 0.548 202 V N 4.727 124.237 119.914 -0.673 0.000 2.256 202 V HA -0.027 4.091 4.120 -0.003 0.000 0.240 202 V C 0.325 176.006 176.094 -0.688 0.000 1.036 202 V CA 1.850 63.861 62.300 -0.482 0.000 1.008 202 V CB -0.440 31.219 31.823 -0.273 0.000 0.648 202 V HN 0.867 nan 8.190 nan 0.000 0.453 203 E N -1.852 117.677 120.200 -1.118 0.000 2.398 203 E HA 0.505 4.854 4.350 -0.003 0.000 0.280 203 E C -0.748 175.461 176.600 -0.651 0.000 1.122 203 E CA -0.258 55.716 56.400 -0.709 0.000 0.873 203 E CB 1.428 31.007 29.700 -0.202 0.000 1.294 203 E HN 0.435 nan 8.360 nan 0.000 0.435 204 G N 0.231 108.786 108.800 -0.408 0.000 2.238 204 G HA2 0.230 4.188 3.960 -0.003 0.000 0.276 204 G HA3 0.230 4.188 3.960 -0.003 0.000 0.276 204 G C 0.161 174.758 174.900 -0.504 0.000 1.744 204 G CA -0.119 44.437 45.100 -0.908 0.000 0.912 204 G HN 0.821 nan 8.290 nan 0.000 0.744 205 S N 0.078 115.353 115.700 -0.709 0.000 2.500 205 S HA 0.112 4.581 4.470 -0.003 0.000 0.239 205 S C 2.262 176.765 174.600 -0.161 0.000 0.989 205 S CA 1.731 59.763 58.200 -0.281 0.000 0.951 205 S CB 0.207 63.296 63.200 -0.185 0.000 0.759 205 S HN 1.781 nan 8.310 nan 0.000 0.523 206 A N 1.357 124.052 122.820 -0.209 0.000 2.123 206 A HA 0.546 4.864 4.320 -0.003 0.000 0.214 206 A C 1.435 179.157 177.584 0.231 0.000 1.152 206 A CA 0.500 52.499 52.037 -0.064 0.000 0.728 206 A CB -1.110 17.652 19.000 -0.397 0.000 0.814 206 A HN 1.530 nan 8.150 nan 0.000 0.464 207 G N -0.572 108.335 108.800 0.178 0.000 2.814 207 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.677 207 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.677 207 G C -0.778 174.189 174.900 0.111 0.000 1.429 207 G CA -0.058 45.103 45.100 0.103 0.000 0.868 207 G HN 0.419 nan 8.290 nan 0.000 0.553 208 D N -0.176 119.992 120.400 -0.387 0.000 2.295 208 D HA 0.572 5.210 4.640 -0.003 0.000 0.248 208 D C 0.538 176.710 176.300 -0.213 0.000 1.154 208 D CA 0.212 53.963 54.000 -0.415 0.000 0.857 208 D CB 0.768 41.099 40.800 -0.783 0.000 1.117 208 D HN 0.396 nan 8.370 nan 0.000 0.468 209 S N 3.576 119.097 115.700 -0.298 0.000 2.825 209 S HA 0.157 4.625 4.470 -0.003 0.000 0.242 209 S C 0.383 174.744 174.600 -0.398 0.000 0.980 209 S CA -0.406 57.381 58.200 -0.688 0.000 1.107 209 S CB 0.451 62.672 63.200 -1.632 0.000 1.172 209 S HN 0.457 nan 8.310 nan 0.000 0.483 210 L N -0.086 121.185 121.223 0.080 0.000 3.195 210 L HA 0.338 4.676 4.340 -0.003 0.000 0.290 210 L C 1.870 178.896 176.870 0.259 0.000 1.092 210 L CA 0.983 55.970 54.840 0.246 0.000 1.094 210 L CB -0.276 41.862 42.059 0.131 0.000 1.743 210 L HN 0.210 nan 8.230 nan 0.000 0.579 211 T N -0.216 114.490 114.554 0.254 0.000 2.833 211 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 211 T C 1.583 176.390 174.700 0.179 0.000 1.054 211 T CA 2.040 64.269 62.100 0.214 0.000 1.135 211 T CB -0.394 68.613 68.868 0.232 0.000 0.869 211 T HN 0.359 nan 8.240 nan 0.000 0.466 212 F N 1.534 121.512 119.950 0.046 0.000 2.192 212 F HA -0.187 4.338 4.527 -0.003 0.000 0.301 212 F C 2.002 177.740 175.800 -0.103 0.000 1.079 212 F CA 1.479 59.445 58.000 -0.056 0.000 1.303 212 F CB -0.177 38.745 39.000 -0.130 0.000 1.024 212 F HN 0.356 nan 8.300 nan 0.000 0.494 213 H N -0.704 118.472 119.070 0.177 0.000 2.529 213 H HA 0.108 4.662 4.556 -0.003 0.000 0.277 213 H C 0.192 175.510 175.328 -0.015 0.000 1.004 213 H CA -0.127 55.994 56.048 0.122 0.000 1.167 213 H CB -0.568 29.390 29.762 0.327 0.000 1.445 213 H HN 0.176 nan 8.280 nan 0.000 0.554 214 N N 1.958 120.672 118.700 0.024 0.000 2.454 214 N HA -0.137 4.602 4.740 -0.003 0.000 0.254 214 N C 0.441 175.924 175.510 -0.045 0.000 1.228 214 N CA 0.396 53.422 53.050 -0.040 0.000 0.900 214 N CB 0.234 38.711 38.487 -0.017 0.000 1.089 214 N HN 0.146 nan 8.380 nan 0.000 0.449 215 N N 0.631 119.296 118.700 -0.058 0.000 2.740 215 N HA -0.208 4.530 4.740 -0.003 0.000 0.248 215 N C -1.537 173.988 175.510 0.026 0.000 1.062 215 N CA 0.798 53.835 53.050 -0.022 0.000 0.704 215 N CB -0.637 37.837 38.487 -0.021 0.000 0.968 215 N HN 0.548 nan 8.380 nan 0.000 0.547 216 Q N -0.440 119.410 119.800 0.083 0.000 2.399 216 Q HA 0.530 4.869 4.340 -0.003 0.000 0.276 216 Q C -0.285 175.906 176.000 0.319 0.000 1.098 216 Q CA -0.556 55.356 55.803 0.181 0.000 0.827 216 Q CB 1.878 30.750 28.738 0.224 0.000 1.386 216 Q HN 0.267 nan 8.270 nan 0.000 0.443 217 S N 0.480 116.362 115.700 0.304 0.000 2.632 217 S HA 0.428 4.896 4.470 -0.003 0.000 0.267 217 S C -0.511 174.355 174.600 0.444 0.000 1.276 217 S CA -0.443 57.981 58.200 0.374 0.000 0.998 217 S CB 0.314 63.669 63.200 0.257 0.000 0.953 217 S HN 0.422 nan 8.310 nan 0.000 0.547 218 F N 1.897 122.023 119.950 0.294 0.000 2.396 218 F HA 0.392 4.917 4.527 -0.003 0.000 0.343 218 F C 0.206 176.169 175.800 0.271 0.000 1.104 218 F CA 0.060 58.061 58.000 0.002 0.000 1.161 218 F CB 0.600 39.510 39.000 -0.149 0.000 1.146 218 F HN 0.375 nan 8.300 nan 0.000 0.522 219 S N 2.902 118.421 115.700 -0.300 0.000 2.513 219 S HA 0.612 5.080 4.470 -0.003 0.000 0.299 219 S C -0.367 174.141 174.600 -0.154 0.000 1.087 219 S CA -0.764 57.447 58.200 0.019 0.000 1.012 219 S CB 1.796 65.086 63.200 0.150 0.000 1.044 219 S HN 0.773 nan 8.310 nan 0.000 0.485 220 T N -1.319 113.298 114.554 0.106 0.000 2.927 220 T HA 0.452 4.801 4.350 -0.003 0.000 0.286 220 T C 1.142 175.861 174.700 0.032 0.000 1.040 220 T CA -1.046 61.072 62.100 0.031 0.000 1.010 220 T CB 1.039 70.025 68.868 0.196 0.000 1.177 220 T HN 0.596 nan 8.240 nan 0.000 0.546 221 K N 0.597 120.971 120.400 -0.043 0.000 2.063 221 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 221 K C 1.241 177.816 176.600 -0.042 0.000 1.048 221 K CA 2.050 58.288 56.287 -0.081 0.000 0.928 221 K CB -0.556 31.754 32.500 -0.317 0.000 0.713 221 K HN 0.735 nan 8.250 nan 0.000 0.442 222 D N 0.253 120.644 120.400 -0.015 0.000 2.339 222 D HA -0.071 4.568 4.640 -0.003 0.000 0.217 222 D C -0.071 176.225 176.300 -0.007 0.000 1.050 222 D CA 0.124 54.122 54.000 -0.003 0.000 0.856 222 D CB 0.245 41.054 40.800 0.015 0.000 0.922 222 D HN 0.404 nan 8.370 nan 0.000 0.518 223 Q N 0.761 120.566 119.800 0.009 0.000 2.483 223 Q HA 0.149 4.488 4.340 -0.003 0.000 0.245 223 Q C -2.006 173.962 176.000 -0.053 0.000 0.902 223 Q CA -0.601 55.145 55.803 -0.095 0.000 0.767 223 Q CB 1.318 29.869 28.738 -0.311 0.000 1.341 223 Q HN -0.097 nan 8.270 nan 0.000 0.453 224 D N 2.709 123.075 120.400 -0.057 0.000 2.317 224 D HA 0.224 4.862 4.640 -0.003 0.000 0.234 224 D C -0.429 175.866 176.300 -0.008 0.000 1.112 224 D CA -0.112 53.882 54.000 -0.010 0.000 0.840 224 D CB 0.868 41.661 40.800 -0.012 0.000 1.078 224 D HN 0.537 nan 8.370 nan 0.000 0.486 225 N N 3.131 121.858 118.700 0.045 0.000 2.299 225 N HA 0.075 4.813 4.740 -0.003 0.000 0.246 225 N C -0.504 175.072 175.510 0.111 0.000 1.254 225 N CA -0.298 52.788 53.050 0.061 0.000 0.879 225 N CB 0.655 39.191 38.487 0.082 0.000 1.214 225 N HN 0.544 nan 8.380 nan 0.000 0.510 226 D N -0.415 120.059 120.400 0.123 0.000 2.425 226 D HA 0.176 4.815 4.640 -0.003 0.000 0.274 226 D C 0.797 177.163 176.300 0.109 0.000 1.242 226 D CA -0.396 53.702 54.000 0.162 0.000 1.060 226 D CB 0.761 41.688 40.800 0.212 0.000 1.112 226 D HN -0.097 nan 8.370 nan 0.000 0.561 227 L N -0.773 120.517 121.223 0.112 0.000 3.110 227 L HA 0.268 4.607 4.340 -0.003 0.000 0.266 227 L C 0.381 177.297 176.870 0.076 0.000 1.257 227 L CA -0.391 54.494 54.840 0.074 0.000 1.038 227 L CB -0.580 41.510 42.059 0.052 0.000 1.395 227 L HN 0.399 nan 8.230 nan 0.000 0.566 228 N N 0.321 119.072 118.700 0.086 0.000 2.430 228 N HA 0.090 4.828 4.740 -0.003 0.000 0.292 228 N C 1.188 176.726 175.510 0.046 0.000 1.051 228 N CA 0.137 53.233 53.050 0.076 0.000 0.917 228 N CB 2.039 40.584 38.487 0.098 0.000 1.164 228 N HN 0.088 nan 8.380 nan 0.000 0.484 229 T N -0.017 114.558 114.554 0.036 0.000 2.849 229 T HA -0.032 4.316 4.350 -0.003 0.000 0.270 229 T C 1.168 175.873 174.700 0.009 0.000 1.066 229 T CA 0.943 63.054 62.100 0.019 0.000 1.130 229 T CB -0.219 68.658 68.868 0.015 0.000 0.864 229 T HN 0.508 nan 8.240 nan 0.000 0.481 230 G N 0.663 109.468 108.800 0.009 0.000 2.641 230 G HA2 0.450 4.408 3.960 -0.003 0.000 0.239 230 G HA3 0.450 4.408 3.960 -0.003 0.000 0.239 230 G C -0.863 174.027 174.900 -0.016 0.000 1.402 230 G CA -1.098 43.995 45.100 -0.012 0.000 1.046 230 G HN 0.485 nan 8.290 nan 0.000 0.565 231 N N -1.071 117.603 118.700 -0.043 0.000 2.558 231 N HA 0.213 4.952 4.740 -0.003 0.000 0.242 231 N C 1.079 176.523 175.510 -0.111 0.000 0.979 231 N CA -0.792 52.226 53.050 -0.054 0.000 0.931 231 N CB 0.801 39.263 38.487 -0.041 0.000 1.122 231 N HN 0.309 nan 8.380 nan 0.000 0.508 232 c N 2.399 120.913 118.600 -0.142 0.000 2.398 232 c HA -0.179 4.390 4.570 -0.003 0.000 0.276 232 c C 2.780 176.607 174.090 -0.438 0.000 1.222 232 c CA 1.271 57.438 56.329 -0.271 0.000 1.746 232 c CB -1.351 40.833 42.510 -0.543 0.000 2.039 232 c HN 0.915 nan 8.230 nan 0.000 0.470 233 A N 0.111 122.674 122.820 -0.427 0.000 1.908 233 A HA -0.129 4.190 4.320 -0.003 0.000 0.218 233 A C 2.299 179.942 177.584 0.099 0.000 1.181 233 A CA 2.339 54.320 52.037 -0.093 0.000 0.627 233 A CB -0.711 18.338 19.000 0.083 0.000 0.818 233 A HN 0.404 nan 8.150 nan 0.000 0.445 234 V N -0.743 119.195 119.914 0.040 0.000 2.379 234 V HA -0.247 3.872 4.120 -0.003 0.000 0.245 234 V C 2.580 178.621 176.094 -0.087 0.000 1.044 234 V CA 2.110 64.467 62.300 0.096 0.000 1.036 234 V CB -0.570 31.277 31.823 0.040 0.000 0.664 234 V HN 0.595 nan 8.190 nan 0.000 0.453 235 M N -1.109 118.340 119.600 -0.251 0.000 2.159 235 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 235 M C 1.225 177.075 176.300 -0.750 0.000 1.063 235 M CA 2.132 57.088 55.300 -0.573 0.000 1.110 235 M CB -0.016 32.071 32.600 -0.856 0.000 1.374 235 M HN 0.363 nan 8.290 nan 0.000 0.411 236 F N -0.628 119.260 119.950 -0.104 0.000 2.683 236 F HA 0.255 4.781 4.527 -0.002 0.000 0.306 236 F C 0.265 176.006 175.800 -0.098 0.000 1.102 236 F CA -0.440 57.507 58.000 -0.087 0.000 1.244 236 F CB -0.198 38.789 39.000 -0.021 0.000 1.029 236 F HN 0.048 nan 8.300 nan 0.000 0.545 237 Q N 0.726 120.513 119.800 -0.022 0.000 2.443 237 Q HA -0.155 4.183 4.340 -0.003 0.000 0.337 237 Q C 0.489 176.525 176.000 0.060 0.000 1.401 237 Q CA 0.654 56.338 55.803 -0.198 0.000 0.943 237 Q CB -1.383 27.099 28.738 -0.427 0.000 1.177 237 Q HN 0.682 nan 8.270 nan 0.000 0.394 238 G N -1.149 107.830 108.800 0.300 0.000 2.871 238 G HA2 0.900 4.859 3.960 -0.003 0.000 0.282 238 G HA3 0.900 4.859 3.960 -0.003 0.000 0.282 238 G C -1.757 173.322 174.900 0.299 0.000 1.212 238 G CA -0.115 45.175 45.100 0.317 0.000 0.812 238 G HN 0.670 nan 8.290 nan 0.000 0.547 239 A N -1.243 121.636 122.820 0.100 0.000 2.513 239 A HA 0.726 5.044 4.320 -0.003 0.000 0.296 239 A C -1.598 175.650 177.584 -0.559 0.000 1.052 239 A CA -0.298 51.526 52.037 -0.356 0.000 0.714 239 A CB 0.847 19.290 19.000 -0.928 0.000 1.279 239 A HN 1.247 nan 8.150 nan 0.000 0.397 240 W N 1.994 122.354 121.300 -1.567 0.000 2.929 240 W HA 0.302 4.960 4.660 -0.003 0.000 0.363 240 W C -1.312 174.472 176.519 -1.225 0.000 1.168 240 W CA -0.724 55.771 57.345 -1.418 0.000 1.163 240 W CB 0.771 29.350 29.460 -1.468 0.000 1.455 240 W HN 0.761 nan 8.180 nan 0.000 0.568 241 W N 3.934 124.918 121.300 -0.527 0.000 1.395 241 W HA 0.155 4.814 4.660 -0.002 0.000 0.451 241 W C -0.649 175.998 176.519 0.215 0.000 0.619 241 W CA -0.288 56.996 57.345 -0.102 0.000 2.212 241 W CB -1.101 28.318 29.460 -0.069 0.000 1.537 241 W HN 0.032 nan 8.180 nan 0.000 0.275 242 Y N 1.586 122.153 120.300 0.446 0.000 2.610 242 Y HA -0.083 4.466 4.550 -0.002 0.000 0.332 242 Y C 1.479 177.604 175.900 0.375 0.000 1.201 242 Y CA 0.873 59.288 58.100 0.524 0.000 1.465 242 Y CB 0.831 39.491 38.460 0.333 0.000 1.283 242 Y HN 0.149 nan 8.280 nan 0.000 0.563 243 K N 1.599 122.310 120.400 0.518 0.000 2.629 243 K HA 0.149 4.468 4.320 -0.003 0.000 0.239 243 K C 0.017 176.761 176.600 0.240 0.000 1.102 243 K CA 0.186 56.592 56.287 0.198 0.000 1.019 243 K CB 0.355 32.716 32.500 -0.231 0.000 1.481 243 K HN 0.777 nan 8.250 nan 0.000 0.455 244 N N 0.078 118.957 118.700 0.299 0.000 2.639 244 N HA 0.160 4.899 4.740 -0.003 0.000 0.265 244 N C -0.469 175.201 175.510 0.266 0.000 1.689 244 N CA -0.479 52.723 53.050 0.253 0.000 0.813 244 N CB 0.594 39.177 38.487 0.159 0.000 1.353 244 N HN 0.231 nan 8.380 nan 0.000 0.510 245 c N -0.284 118.456 118.600 0.234 0.000 2.463 245 c HA 0.305 4.873 4.570 -0.003 0.000 0.322 245 c C 0.469 174.881 174.090 0.537 0.000 1.556 245 c CA 0.179 56.709 56.329 0.336 0.000 2.225 245 c CB -0.265 42.432 42.510 0.312 0.000 1.995 245 c HN 0.703 nan 8.230 nan 0.000 0.678 246 H N -1.801 117.345 119.070 0.127 0.000 2.960 246 H HA 0.359 4.913 4.556 -0.003 0.000 0.338 246 H C -0.611 174.659 175.328 -0.097 0.000 1.261 246 H CA 0.073 56.287 56.048 0.278 0.000 1.136 246 H CB 1.550 31.512 29.762 0.333 0.000 1.875 246 H HN -0.011 nan 8.280 nan 0.000 0.550 247 T N 0.232 114.923 114.554 0.227 0.000 3.092 247 T HA 0.175 4.523 4.350 -0.003 0.000 0.273 247 T C -0.608 174.094 174.700 0.004 0.000 0.898 247 T CA 0.584 62.624 62.100 -0.100 0.000 0.868 247 T CB -0.139 68.394 68.868 -0.558 0.000 1.228 247 T HN 0.783 nan 8.240 nan 0.000 0.555 248 S N 1.135 116.947 115.700 0.186 0.000 2.549 248 S HA 0.755 5.223 4.470 -0.003 0.000 0.280 248 S C -0.921 173.212 174.600 -0.778 0.000 1.109 248 S CA -0.782 57.298 58.200 -0.200 0.000 0.905 248 S CB 1.927 64.962 63.200 -0.276 0.000 1.081 248 S HN 0.068 nan 8.310 nan 0.000 0.477 249 N N 0.947 119.104 118.700 -0.904 0.000 2.639 249 N HA 0.271 5.010 4.740 -0.003 0.000 0.265 249 N C -0.335 174.679 175.510 -0.826 0.000 1.689 249 N CA -0.220 52.105 53.050 -1.208 0.000 0.813 249 N CB 0.057 37.923 38.487 -1.035 0.000 1.353 249 N HN 0.472 nan 8.380 nan 0.000 0.510 250 L N 0.083 120.683 121.223 -1.039 0.000 2.549 250 L HA 0.178 4.517 4.340 -0.003 0.000 0.229 250 L C 0.901 177.674 176.870 -0.162 0.000 1.158 250 L CA 0.905 55.541 54.840 -0.340 0.000 0.842 250 L CB -0.432 41.644 42.059 0.030 0.000 0.952 250 L HN 0.342 nan 8.230 nan 0.000 0.452 251 N N -0.676 117.924 118.700 -0.166 0.000 2.238 251 N HA 0.151 4.890 4.740 -0.003 0.000 0.222 251 N C 0.897 176.457 175.510 0.083 0.000 1.133 251 N CA 0.269 53.374 53.050 0.092 0.000 0.854 251 N CB 0.450 39.161 38.487 0.373 0.000 1.041 251 N HN 0.200 nan 8.380 nan 0.000 0.510 252 G N 0.073 108.834 108.800 -0.065 0.000 2.611 252 G HA2 0.185 4.143 3.960 -0.003 0.000 0.273 252 G HA3 0.185 4.143 3.960 -0.003 0.000 0.273 252 G C 0.294 175.191 174.900 -0.005 0.000 1.305 252 G CA -0.510 44.568 45.100 -0.037 0.000 1.010 252 G HN 0.084 nan 8.290 nan 0.000 0.509 253 R N -1.141 119.334 120.500 -0.041 0.000 2.594 253 R HA 0.013 4.351 4.340 -0.003 0.000 0.272 253 R C -0.856 175.447 176.300 0.005 0.000 1.074 253 R CA -0.268 55.827 56.100 -0.008 0.000 1.105 253 R CB 0.713 30.968 30.300 -0.074 0.000 1.008 253 R HN 0.532 nan 8.270 nan 0.000 0.472 254 Y N 3.256 123.544 120.300 -0.020 0.000 2.568 254 Y HA 0.043 4.591 4.550 -0.003 0.000 0.338 254 Y C 0.945 176.840 175.900 -0.010 0.000 1.245 254 Y CA 0.176 58.280 58.100 0.007 0.000 1.667 254 Y CB -0.246 38.242 38.460 0.047 0.000 1.568 254 Y HN 0.504 nan 8.280 nan 0.000 0.471 255 L N 3.550 124.680 121.223 -0.155 0.000 2.558 255 L HA 0.134 4.472 4.340 -0.003 0.000 0.225 255 L C 0.391 177.152 176.870 -0.183 0.000 1.128 255 L CA 0.139 54.889 54.840 -0.151 0.000 0.868 255 L CB -0.169 41.715 42.059 -0.291 0.000 1.006 255 L HN 0.503 nan 8.230 nan 0.000 0.454 256 R N 0.540 120.872 120.500 -0.280 0.000 2.823 256 R HA -0.120 4.219 4.340 -0.003 0.000 0.294 256 R C 0.612 176.444 176.300 -0.779 0.000 0.952 256 R CA 0.194 55.966 56.100 -0.547 0.000 0.695 256 R CB -2.358 27.709 30.300 -0.389 0.000 1.795 256 R HN 0.521 nan 8.270 nan 0.000 0.468 257 G N 0.462 108.764 108.800 -0.830 0.000 2.562 257 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.250 257 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.250 257 G C 0.102 174.426 174.900 -0.960 0.000 1.269 257 G CA 0.050 44.428 45.100 -1.202 0.000 0.919 257 G HN 1.240 nan 8.290 nan 0.000 0.574 258 T N -0.785 113.364 114.554 -0.674 0.000 2.908 258 T HA 0.482 4.830 4.350 -0.003 0.000 0.301 258 T C 0.301 174.881 174.700 -0.201 0.000 1.019 258 T CA 1.170 63.083 62.100 -0.313 0.000 1.152 258 T CB 0.515 69.322 68.868 -0.101 0.000 0.966 258 T HN 1.805 nan 8.240 nan 0.000 0.540 259 H N 0.093 119.092 119.070 -0.118 0.000 2.679 259 H HA 0.705 5.260 4.556 -0.003 0.000 0.367 259 H C 1.090 176.416 175.328 -0.004 0.000 1.162 259 H CA -0.955 55.049 56.048 -0.072 0.000 1.181 259 H CB 1.320 31.038 29.762 -0.072 0.000 1.693 259 H HN 0.564 nan 8.280 nan 0.000 0.538 260 G N 0.603 109.474 108.800 0.118 0.000 2.453 260 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.215 260 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.215 260 G C 0.230 175.232 174.900 0.170 0.000 1.147 260 G CA 0.289 45.443 45.100 0.091 0.000 0.802 260 G HN 0.824 nan 8.290 nan 0.000 0.535 261 S N -0.066 115.778 115.700 0.241 0.000 2.573 261 S HA 0.337 4.805 4.470 -0.003 0.000 0.277 261 S C -0.416 174.441 174.600 0.428 0.000 1.346 261 S CA -0.719 57.633 58.200 0.254 0.000 1.034 261 S CB 1.029 64.304 63.200 0.125 0.000 0.879 261 S HN 0.134 nan 8.310 nan 0.000 0.528 262 F N 2.838 122.893 119.950 0.175 0.000 2.421 262 F HA 0.488 5.013 4.527 -0.003 0.000 0.358 262 F C 1.081 177.071 175.800 0.316 0.000 1.115 262 F CA -0.705 57.416 58.000 0.201 0.000 1.160 262 F CB -0.357 38.712 39.000 0.114 0.000 1.123 262 F HN 1.117 nan 8.300 nan 0.000 0.508 263 A N 4.424 127.192 122.820 -0.086 0.000 2.774 263 A HA -0.334 3.985 4.320 -0.003 0.000 0.290 263 A C 0.896 178.573 177.584 0.154 0.000 1.484 263 A CA 1.402 53.350 52.037 -0.148 0.000 0.863 263 A CB -2.550 15.781 19.000 -1.116 0.000 0.989 263 A HN 0.923 nan 8.150 nan 0.000 0.554 264 N N -0.303 118.469 118.700 0.120 0.000 2.275 264 N HA 0.357 5.096 4.740 -0.003 0.000 0.236 264 N C 0.517 175.934 175.510 -0.156 0.000 1.154 264 N CA 0.724 53.794 53.050 0.034 0.000 0.866 264 N CB -0.198 38.285 38.487 -0.008 0.000 1.093 264 N HN 0.696 nan 8.380 nan 0.000 0.515 265 G N 0.180 108.859 108.800 -0.203 0.000 2.671 265 G HA2 0.539 4.497 3.960 -0.003 0.000 0.275 265 G HA3 0.539 4.497 3.960 -0.003 0.000 0.275 265 G C -0.332 174.520 174.900 -0.080 0.000 1.368 265 G CA -0.894 44.052 45.100 -0.256 0.000 1.044 265 G HN 0.207 nan 8.290 nan 0.000 0.543 266 I N 2.217 122.763 120.570 -0.040 0.000 2.270 266 I HA 0.107 4.275 4.170 -0.003 0.000 0.300 266 I C -0.501 175.733 176.117 0.196 0.000 1.186 266 I CA -0.284 61.023 61.300 0.012 0.000 1.431 266 I CB -0.512 37.487 38.000 -0.002 0.000 1.485 266 I HN 0.114 nan 8.210 nan 0.000 0.650 267 N N 5.514 124.299 118.700 0.140 0.000 2.399 267 N HA 0.293 5.032 4.740 -0.003 0.000 0.295 267 N C -1.285 174.408 175.510 0.305 0.000 1.048 267 N CA -0.462 52.750 53.050 0.270 0.000 0.886 267 N CB 2.365 41.001 38.487 0.249 0.000 1.185 267 N HN 0.512 nan 8.380 nan 0.000 0.487 268 W N 3.810 125.242 121.300 0.220 0.000 2.393 268 W HA 0.223 4.881 4.660 -0.003 0.000 0.315 268 W C 0.883 177.411 176.519 0.014 0.000 1.009 268 W CA -0.626 56.784 57.345 0.108 0.000 1.313 268 W CB 1.187 30.711 29.460 0.107 0.000 1.269 268 W HN 0.646 nan 8.180 nan 0.000 0.420 269 K N 1.981 122.195 120.400 -0.311 0.000 2.009 269 K HA -0.194 4.125 4.320 -0.003 0.000 0.210 269 K C 1.831 178.271 176.600 -0.267 0.000 1.049 269 K CA 2.337 58.345 56.287 -0.465 0.000 0.929 269 K CB -0.186 31.864 32.500 -0.750 0.000 0.714 269 K HN 0.462 nan 8.250 nan 0.000 0.440 270 S N -0.662 114.903 115.700 -0.225 0.000 2.507 270 S HA -0.029 4.439 4.470 -0.003 0.000 0.235 270 S C 1.780 176.456 174.600 0.128 0.000 0.988 270 S CA 0.698 58.865 58.200 -0.055 0.000 0.944 270 S CB -0.175 62.992 63.200 -0.055 0.000 0.762 270 S HN 0.453 nan 8.310 nan 0.000 0.526 271 G N 2.072 111.071 108.800 0.331 0.000 2.624 271 G HA2 0.125 4.083 3.960 -0.003 0.000 0.216 271 G HA3 0.125 4.083 3.960 -0.003 0.000 0.216 271 G C 0.953 175.918 174.900 0.109 0.000 1.274 271 G CA 0.104 45.408 45.100 0.340 0.000 0.856 271 G HN 0.469 nan 8.290 nan 0.000 0.555 272 K N 0.623 121.051 120.400 0.047 0.000 2.619 272 K HA 0.361 4.679 4.320 -0.003 0.000 0.201 272 K C 0.716 177.261 176.600 -0.092 0.000 1.090 272 K CA 0.327 56.523 56.287 -0.153 0.000 1.063 272 K CB 1.245 33.445 32.500 -0.500 0.000 0.810 272 K HN 0.733 nan 8.250 nan 0.000 0.506 273 G N 1.199 109.949 108.800 -0.084 0.000 2.741 273 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.222 273 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.222 273 G C -0.042 174.790 174.900 -0.112 0.000 1.364 273 G CA -0.422 44.573 45.100 -0.174 0.000 0.866 273 G HN 0.173 nan 8.290 nan 0.000 0.555 274 Y N 1.071 121.377 120.300 0.010 0.000 2.502 274 Y HA 0.216 4.765 4.550 -0.002 0.000 0.295 274 Y C 2.201 178.102 175.900 0.002 0.000 1.193 274 Y CA 0.806 58.899 58.100 -0.013 0.000 1.295 274 Y CB 0.271 38.703 38.460 -0.048 0.000 1.059 274 Y HN 0.419 nan 8.280 nan 0.000 0.514 275 N N -1.271 117.439 118.700 0.016 0.000 2.305 275 N HA 0.004 4.742 4.740 -0.003 0.000 0.248 275 N C -1.355 173.838 175.510 -0.528 0.000 1.290 275 N CA 0.113 52.918 53.050 -0.408 0.000 0.873 275 N CB 0.757 39.150 38.487 -0.157 0.000 1.261 275 N HN 0.141 nan 8.380 nan 0.000 0.504 276 Y N 0.899 121.009 120.300 -0.317 0.000 2.354 276 Y HA 0.350 4.899 4.550 -0.003 0.000 0.330 276 Y C -0.878 175.004 175.900 -0.031 0.000 1.011 276 Y CA -0.844 57.145 58.100 -0.186 0.000 1.099 276 Y CB 1.564 39.891 38.460 -0.223 0.000 1.179 276 Y HN -0.216 nan 8.280 nan 0.000 0.442 277 S N 5.787 121.470 115.700 -0.028 0.000 2.442 277 S HA 0.471 4.940 4.470 -0.003 0.000 0.297 277 S C -0.868 173.741 174.600 0.016 0.000 1.131 277 S CA -0.328 57.894 58.200 0.036 0.000 1.092 277 S CB 0.097 63.258 63.200 -0.064 0.000 0.998 277 S HN 0.559 nan 8.310 nan 0.000 0.478 278 Y N 3.001 123.372 120.300 0.119 0.000 2.394 278 Y HA 0.160 4.708 4.550 -0.003 0.000 0.351 278 Y C 1.761 177.504 175.900 -0.262 0.000 1.272 278 Y CA 0.257 58.385 58.100 0.046 0.000 1.508 278 Y CB 0.509 38.940 38.460 -0.048 0.000 1.369 278 Y HN 0.697 nan 8.280 nan 0.000 0.639 279 K N -0.121 120.034 120.400 -0.408 0.000 2.168 279 K HA 0.180 4.499 4.320 -0.003 0.000 0.201 279 K C -0.658 175.831 176.600 -0.185 0.000 1.049 279 K CA 0.725 56.555 56.287 -0.762 0.000 0.974 279 K CB 0.242 31.956 32.500 -1.310 0.000 0.792 279 K HN 0.400 nan 8.250 nan 0.000 0.463 280 V N 0.792 120.606 119.914 -0.166 0.000 2.823 280 V HA 0.384 4.502 4.120 -0.003 0.000 0.312 280 V C -0.871 175.127 176.094 -0.161 0.000 1.072 280 V CA -0.965 61.265 62.300 -0.117 0.000 0.937 280 V CB 1.573 33.297 31.823 -0.164 0.000 1.013 280 V HN 0.253 nan 8.190 nan 0.000 0.430 281 S N 3.024 118.635 115.700 -0.149 0.000 2.546 281 S HA 0.714 5.183 4.470 -0.003 0.000 0.272 281 S C -1.348 173.130 174.600 -0.204 0.000 1.140 281 S CA -0.589 57.486 58.200 -0.209 0.000 0.920 281 S CB 2.007 65.107 63.200 -0.167 0.000 1.083 281 S HN 0.813 nan 8.310 nan 0.000 0.476 282 E N 2.812 122.861 120.200 -0.253 0.000 2.308 282 E HA 0.464 4.812 4.350 -0.003 0.000 0.275 282 E C -1.334 175.037 176.600 -0.382 0.000 0.890 282 E CA -0.592 55.626 56.400 -0.302 0.000 0.754 282 E CB 2.327 31.860 29.700 -0.277 0.000 1.207 282 E HN 0.681 nan 8.360 nan 0.000 0.426 283 M N 3.030 122.301 119.600 -0.547 0.000 2.259 283 M HA 0.427 4.905 4.480 -0.003 0.000 0.304 283 M C -0.867 174.798 176.300 -1.057 0.000 1.019 283 M CA -0.676 54.151 55.300 -0.789 0.000 0.922 283 M CB 1.958 33.997 32.600 -0.936 0.000 1.600 283 M HN 0.333 nan 8.290 nan 0.000 0.433 284 K N 1.527 121.530 120.400 -0.662 0.000 2.532 284 K HA 0.860 5.178 4.320 -0.003 0.000 0.265 284 K C -1.276 175.372 176.600 0.080 0.000 0.948 284 K CA -1.037 55.080 56.287 -0.285 0.000 0.842 284 K CB 2.427 34.793 32.500 -0.223 0.000 1.392 284 K HN 0.532 nan 8.250 nan 0.000 0.436 285 V N -1.651 118.450 119.914 0.311 0.000 2.914 285 V HA 0.767 4.885 4.120 -0.003 0.000 0.314 285 V C -0.868 175.401 176.094 0.292 0.000 1.084 285 V CA -0.925 61.592 62.300 0.362 0.000 0.963 285 V CB 1.834 33.812 31.823 0.258 0.000 1.025 285 V HN 0.977 nan 8.190 nan 0.000 0.432 286 R N 2.776 123.332 120.500 0.093 0.000 2.651 286 R HA 0.579 4.917 4.340 -0.003 0.000 0.278 286 R C -3.117 173.092 176.300 -0.153 0.000 1.010 286 R CA -1.978 53.974 56.100 -0.246 0.000 0.896 286 R CB 2.892 32.631 30.300 -0.935 0.000 1.211 286 R HN 0.600 nan 8.270 nan 0.000 0.456 287 P HA -0.018 nan 4.420 nan 0.000 0.260 287 P C -0.881 176.360 177.300 -0.099 0.000 1.185 287 P CA 0.397 63.444 63.100 -0.089 0.000 0.763 287 P CB 0.860 32.503 31.700 -0.095 0.000 0.776 288 A N 0.000 122.794 122.820 -0.043 0.000 2.254 288 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 288 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 288 A CB 0.000 19.011 19.000 0.018 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486