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 2oxm_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.347 176.300 0.078 0.000 1.140 82 M CA 0.000 55.339 55.300 0.064 0.000 0.988 82 M CB 0.000 32.639 32.600 0.065 0.000 1.302 83 E N -0.437 119.836 120.200 0.121 0.000 1.905 83 E HA 0.332 4.661 4.350 -0.036 0.000 0.237 83 E C -1.093 175.695 176.600 0.314 0.000 1.712 83 E CA -0.437 56.072 56.400 0.182 0.000 1.018 83 E CB -0.067 29.666 29.700 0.055 0.000 1.475 83 E HN 0.563 nan 8.360 nan 0.000 0.545 84 F N -0.004 119.975 119.950 0.048 0.000 2.161 84 F HA 0.073 4.578 4.527 -0.037 0.000 0.300 84 F C 1.006 176.695 175.800 -0.186 0.000 1.089 84 F CA 0.566 58.562 58.000 -0.007 0.000 1.282 84 F CB 0.057 39.093 39.000 0.061 0.000 1.010 84 F HN 0.082 nan 8.300 nan 0.000 0.485 85 F N 0.178 120.150 119.950 0.038 0.000 2.399 85 F HA 0.437 4.941 4.527 -0.038 0.000 0.334 85 F C 0.919 176.677 175.800 -0.070 0.000 1.097 85 F CA -0.885 57.043 58.000 -0.121 0.000 1.076 85 F CB 0.991 39.935 39.000 -0.093 0.000 1.162 85 F HN -0.269 nan 8.300 nan 0.000 0.495 86 G N 2.171 111.006 108.800 0.058 0.000 2.483 86 G HA2 0.082 4.020 3.960 -0.036 0.000 0.248 86 G HA3 0.082 4.020 3.960 -0.036 0.000 0.248 86 G C 0.643 175.703 174.900 0.265 0.000 1.248 86 G CA -0.345 44.839 45.100 0.140 0.000 0.838 86 G HN 0.810 nan 8.290 nan 0.000 0.566 87 E N 0.675 120.984 120.200 0.181 0.000 2.118 87 E HA -0.222 4.107 4.350 -0.036 0.000 0.195 87 E C 2.735 179.384 176.600 0.081 0.000 0.992 87 E CA 1.682 58.142 56.400 0.101 0.000 0.804 87 E CB 0.015 29.747 29.700 0.053 0.000 0.741 87 E HN 0.607 nan 8.360 nan 0.000 0.458 88 S N -0.394 115.407 115.700 0.168 0.000 2.447 88 S HA -0.130 4.318 4.470 -0.036 0.000 0.233 88 S C 1.489 176.038 174.600 -0.085 0.000 1.006 88 S CA 0.481 58.690 58.200 0.015 0.000 0.957 88 S CB -0.362 62.825 63.200 -0.022 0.000 0.773 88 S HN 0.296 nan 8.310 nan 0.000 0.507 89 W N 1.621 122.885 121.300 -0.061 0.000 2.580 89 W HA 0.443 5.079 4.660 -0.039 0.000 0.287 89 W C 2.440 178.825 176.519 -0.223 0.000 1.175 89 W CA -0.197 57.110 57.345 -0.063 0.000 1.409 89 W CB -0.697 28.850 29.460 0.145 0.000 1.101 89 W HN 0.172 nan 8.180 nan 0.000 0.558 90 K N 1.609 121.992 120.400 -0.028 0.000 2.052 90 K HA -0.347 3.951 4.320 -0.036 0.000 0.215 90 K C 2.107 178.430 176.600 -0.462 0.000 1.053 90 K CA 2.462 58.500 56.287 -0.416 0.000 0.934 90 K CB -0.369 31.988 32.500 -0.239 0.000 0.717 90 K HN 0.026 nan 8.250 nan 0.000 0.450 91 K N -0.392 119.777 120.400 -0.386 0.000 2.059 91 K HA -0.204 4.094 4.320 -0.036 0.000 0.212 91 K C 1.257 177.460 176.600 -0.661 0.000 1.050 91 K CA 1.892 57.851 56.287 -0.546 0.000 0.927 91 K CB -0.097 32.001 32.500 -0.670 0.000 0.714 91 K HN 0.438 nan 8.250 nan 0.000 0.447 92 H N -0.958 117.887 119.070 -0.376 0.000 2.542 92 H HA 0.167 4.702 4.556 -0.036 0.000 0.283 92 H C 1.007 176.136 175.328 -0.330 0.000 1.059 92 H CA 0.248 56.018 56.048 -0.463 0.000 1.162 92 H CB 0.565 29.641 29.762 -1.144 0.000 1.539 92 H HN 0.209 nan 8.280 nan 0.000 0.543 93 L N -0.428 120.638 121.223 -0.262 0.000 2.885 93 L HA 0.000 4.319 4.340 -0.036 0.000 0.251 93 L C 2.250 178.779 176.870 -0.570 0.000 1.071 93 L CA 0.536 55.262 54.840 -0.191 0.000 0.956 93 L CB 0.069 42.145 42.059 0.029 0.000 1.483 93 L HN 0.036 nan 8.230 nan 0.000 0.525 94 S N 0.697 115.769 115.700 -1.048 0.000 2.461 94 S HA -0.205 4.243 4.470 -0.036 0.000 0.249 94 S C 1.830 175.965 174.600 -0.776 0.000 1.012 94 S CA 1.453 58.711 58.200 -1.571 0.000 0.982 94 S CB -0.987 61.645 63.200 -0.945 0.000 0.764 94 S HN 0.479 nan 8.310 nan 0.000 0.506 95 G N 0.879 109.451 108.800 -0.380 0.000 2.650 95 G HA2 0.013 3.951 3.960 -0.036 0.000 0.214 95 G HA3 0.013 3.951 3.960 -0.036 0.000 0.214 95 G C 1.418 176.311 174.900 -0.011 0.000 1.136 95 G CA 0.263 45.284 45.100 -0.131 0.000 0.789 95 G HN 0.502 nan 8.290 nan 0.000 0.536 96 E N 0.453 120.660 120.200 0.012 0.000 2.230 96 E HA 0.056 4.384 4.350 -0.036 0.000 0.192 96 E C 1.956 178.527 176.600 -0.049 0.000 0.987 96 E CA -0.025 56.458 56.400 0.139 0.000 0.841 96 E CB -0.353 29.572 29.700 0.374 0.000 0.783 96 E HN 0.638 nan 8.360 nan 0.000 0.481 97 F N 0.629 120.307 119.950 -0.453 0.000 2.307 97 F HA -0.135 4.369 4.527 -0.038 0.000 0.301 97 F C 2.181 177.844 175.800 -0.228 0.000 1.076 97 F CA 0.637 58.333 58.000 -0.506 0.000 1.383 97 F CB 0.101 38.866 39.000 -0.393 0.000 1.055 97 F HN 0.139 nan 8.300 nan 0.000 0.526 98 G N -0.289 108.543 108.800 0.053 0.000 2.762 98 G HA2 0.027 3.966 3.960 -0.036 0.000 0.209 98 G HA3 0.027 3.966 3.960 -0.036 0.000 0.209 98 G C 0.375 175.304 174.900 0.048 0.000 1.134 98 G CA -0.334 44.791 45.100 0.042 0.000 0.781 98 G HN 0.076 nan 8.290 nan 0.000 0.528 99 K N 1.041 121.482 120.400 0.068 0.000 2.436 99 K HA 0.156 4.454 4.320 -0.036 0.000 0.275 99 K C -1.666 174.976 176.600 0.069 0.000 0.999 99 K CA -1.159 55.201 56.287 0.122 0.000 0.980 99 K CB 1.378 34.043 32.500 0.276 0.000 0.919 99 K HN -0.083 nan 8.250 nan 0.000 0.484 100 P HA -0.179 nan 4.420 nan 0.000 0.218 100 P C 0.881 178.212 177.300 0.051 0.000 1.149 100 P CA 1.043 64.184 63.100 0.067 0.000 0.817 100 P CB -0.065 31.685 31.700 0.083 0.000 0.785 101 Y N -2.088 118.254 120.300 0.070 0.000 2.315 101 Y HA -0.129 4.403 4.550 -0.031 0.000 0.288 101 Y C 1.861 177.761 175.900 0.001 0.000 1.154 101 Y CA 0.942 59.061 58.100 0.032 0.000 1.229 101 Y CB -1.450 37.049 38.460 0.065 0.000 0.980 101 Y HN -0.118 nan 8.280 nan 0.000 0.540 102 F N 0.246 119.632 119.950 -0.939 0.000 2.387 102 F HA 0.079 4.583 4.527 -0.038 0.000 0.294 102 F C 2.022 177.569 175.800 -0.423 0.000 1.093 102 F CA 0.630 58.135 58.000 -0.826 0.000 1.420 102 F CB -0.055 38.422 39.000 -0.872 0.000 1.086 102 F HN 0.001 nan 8.300 nan 0.000 0.531 103 I N 0.280 120.801 120.570 -0.081 0.000 2.226 103 I HA -0.334 3.814 4.170 -0.036 0.000 0.245 103 I C 2.189 178.224 176.117 -0.136 0.000 1.100 103 I CA 1.443 62.702 61.300 -0.069 0.000 1.374 103 I CB -0.501 37.484 38.000 -0.026 0.000 1.057 103 I HN 0.056 nan 8.210 nan 0.000 0.413 104 K N 0.439 120.758 120.400 -0.135 0.000 2.026 104 K HA -0.212 4.087 4.320 -0.036 0.000 0.208 104 K C 2.137 178.640 176.600 -0.162 0.000 1.048 104 K CA 1.432 57.653 56.287 -0.110 0.000 0.929 104 K CB -0.370 32.090 32.500 -0.066 0.000 0.713 104 K HN 0.173 nan 8.250 nan 0.000 0.439 105 L N 0.684 121.704 121.223 -0.337 0.000 2.056 105 L HA -0.102 4.217 4.340 -0.036 0.000 0.207 105 L C 2.044 178.645 176.870 -0.449 0.000 1.078 105 L CA 1.574 56.143 54.840 -0.452 0.000 0.749 105 L CB -0.279 41.286 42.059 -0.822 0.000 0.901 105 L HN 0.094 nan 8.230 nan 0.000 0.433 106 M N -0.103 119.168 119.600 -0.549 0.000 2.213 106 M HA -0.023 4.435 4.480 -0.036 0.000 0.263 106 M C 2.204 178.406 176.300 -0.163 0.000 1.062 106 M CA 1.392 56.486 55.300 -0.342 0.000 1.105 106 M CB -2.161 30.277 32.600 -0.270 0.000 1.385 106 M HN 0.429 nan 8.290 nan 0.000 0.417 107 G N -0.899 107.827 108.800 -0.123 0.000 2.394 107 G HA2 -0.222 3.716 3.960 -0.036 0.000 0.214 107 G HA3 -0.222 3.716 3.960 -0.036 0.000 0.214 107 G C 1.465 176.352 174.900 -0.022 0.000 1.176 107 G CA 0.348 45.417 45.100 -0.052 0.000 0.786 107 G HN 0.399 nan 8.290 nan 0.000 0.533 108 F N 1.409 121.272 119.950 -0.145 0.000 2.043 108 F HA -0.127 4.379 4.527 -0.034 0.000 0.297 108 F C 2.540 178.284 175.800 -0.094 0.000 1.121 108 F CA 1.876 59.807 58.000 -0.116 0.000 1.199 108 F CB -0.722 38.185 39.000 -0.154 0.000 0.968 108 F HN 0.022 nan 8.300 nan 0.000 0.478 109 V N 0.644 120.298 119.914 -0.434 0.000 2.594 109 V HA -0.219 3.880 4.120 -0.036 0.000 0.253 109 V C 2.515 178.467 176.094 -0.236 0.000 1.069 109 V CA 1.648 63.675 62.300 -0.456 0.000 1.082 109 V CB -1.066 30.626 31.823 -0.219 0.000 0.680 109 V HN 0.579 nan 8.190 nan 0.000 0.469 110 A N -0.512 122.218 122.820 -0.150 0.000 1.902 110 A HA -0.236 4.062 4.320 -0.036 0.000 0.217 110 A C 2.119 179.662 177.584 -0.068 0.000 1.181 110 A CA 1.950 53.942 52.037 -0.075 0.000 0.623 110 A CB -0.573 18.400 19.000 -0.045 0.000 0.818 110 A HN 0.555 nan 8.150 nan 0.000 0.443 111 E N 0.224 120.370 120.200 -0.089 0.000 2.110 111 E HA -0.148 4.181 4.350 -0.036 0.000 0.193 111 E C 1.979 178.590 176.600 0.018 0.000 0.988 111 E CA 1.275 57.665 56.400 -0.017 0.000 0.804 111 E CB -0.199 29.480 29.700 -0.035 0.000 0.745 111 E HN 0.598 nan 8.360 nan 0.000 0.458 112 E N 0.012 120.145 120.200 -0.113 0.000 2.077 112 E HA -0.153 4.175 4.350 -0.036 0.000 0.193 112 E C 2.126 178.789 176.600 0.104 0.000 0.989 112 E CA 0.854 57.288 56.400 0.057 0.000 0.800 112 E CB -0.150 29.501 29.700 -0.082 0.000 0.746 112 E HN 0.290 nan 8.360 nan 0.000 0.452 113 R N 0.646 121.144 120.500 -0.002 0.000 2.189 113 R HA -0.009 4.309 4.340 -0.036 0.000 0.218 113 R C 2.184 178.443 176.300 -0.069 0.000 1.074 113 R CA 0.599 56.684 56.100 -0.025 0.000 0.991 113 R CB 0.007 30.291 30.300 -0.027 0.000 0.883 113 R HN 0.069 nan 8.270 nan 0.000 0.457 114 K N -0.589 119.762 120.400 -0.082 0.000 2.217 114 K HA -0.055 4.243 4.320 -0.036 0.000 0.202 114 K C 1.199 177.519 176.600 -0.467 0.000 1.051 114 K CA 0.847 56.995 56.287 -0.233 0.000 0.952 114 K CB 0.165 32.547 32.500 -0.196 0.000 0.736 114 K HN 0.348 nan 8.250 nan 0.000 0.453 115 H N -2.053 116.860 119.070 -0.262 0.000 3.241 115 H HA 0.178 4.712 4.556 -0.036 0.000 0.260 115 H C -0.351 174.407 175.328 -0.949 0.000 1.084 115 H CA 0.213 55.911 56.048 -0.584 0.000 1.203 115 H CB 0.808 30.159 29.762 -0.686 0.000 1.524 115 H HN 0.005 nan 8.280 nan 0.000 0.521 116 Y N -0.353 119.943 120.300 -0.007 0.000 2.744 116 Y HA 0.265 4.794 4.550 -0.034 0.000 0.330 116 Y C 0.056 175.875 175.900 -0.135 0.000 1.263 116 Y CA -1.216 56.844 58.100 -0.067 0.000 1.065 116 Y CB 0.691 39.104 38.460 -0.079 0.000 1.306 116 Y HN -0.284 nan 8.280 nan 0.000 0.459 117 T N 1.763 116.295 114.554 -0.036 0.000 2.771 117 T HA 0.559 4.887 4.350 -0.036 0.000 0.291 117 T C -0.581 173.848 174.700 -0.452 0.000 0.954 117 T CA -0.565 61.377 62.100 -0.264 0.000 1.045 117 T CB 0.868 69.522 68.868 -0.356 0.000 0.917 117 T HN 0.339 nan 8.240 nan 0.000 0.484 118 V N 3.639 123.318 119.914 -0.393 0.000 2.581 118 V HA 0.451 4.549 4.120 -0.036 0.000 0.303 118 V C -1.100 174.737 176.094 -0.428 0.000 1.041 118 V CA -0.895 61.215 62.300 -0.316 0.000 0.907 118 V CB 1.185 32.997 31.823 -0.018 0.000 0.994 118 V HN 0.765 nan 8.190 nan 0.000 0.442 119 Y N 4.873 125.181 120.300 0.013 0.000 2.377 119 Y HA 0.571 5.098 4.550 -0.038 0.000 0.339 119 Y C -2.217 173.658 175.900 -0.041 0.000 1.011 119 Y CA -2.956 55.138 58.100 -0.011 0.000 1.093 119 Y CB 1.422 39.882 38.460 0.001 0.000 1.201 119 Y HN 0.459 nan 8.280 nan 0.000 0.455 120 P HA 0.218 nan 4.420 nan 0.000 0.289 120 P C -2.620 174.696 177.300 0.027 0.000 1.299 120 P CA -1.475 61.664 63.100 0.065 0.000 0.766 120 P CB 0.121 31.767 31.700 -0.089 0.000 1.226 121 P HA 0.229 nan 4.420 nan 0.000 0.281 121 P C -2.115 175.158 177.300 -0.044 0.000 1.249 121 P CA -1.893 61.223 63.100 0.027 0.000 0.810 121 P CB -0.371 31.405 31.700 0.127 0.000 1.008 122 P HA -0.244 nan 4.420 nan 0.000 0.220 122 P C 1.464 178.613 177.300 -0.251 0.000 1.155 122 P CA 1.958 65.091 63.100 0.054 0.000 0.880 122 P CB -0.604 31.223 31.700 0.212 0.000 0.790 123 H N -1.352 117.382 119.070 -0.559 0.000 2.529 123 H HA 0.089 4.623 4.556 -0.035 0.000 0.277 123 H C 1.426 176.307 175.328 -0.745 0.000 0.999 123 H CA 0.919 56.234 56.048 -1.221 0.000 1.256 123 H CB -0.794 28.600 29.762 -0.612 0.000 1.402 123 H HN 0.265 nan 8.280 nan 0.000 0.566 124 Q N 0.687 119.990 119.800 -0.827 0.000 2.402 124 Q HA 0.089 4.408 4.340 -0.036 0.000 0.206 124 Q C 2.363 178.095 176.000 -0.447 0.000 0.919 124 Q CA 0.435 55.888 55.803 -0.583 0.000 0.923 124 Q CB 0.607 29.041 28.738 -0.507 0.000 1.048 124 Q HN 0.222 nan 8.270 nan 0.000 0.515 125 V N 0.320 119.952 119.914 -0.471 0.000 2.511 125 V HA -0.255 3.843 4.120 -0.036 0.000 0.257 125 V C 1.041 176.630 176.094 -0.842 0.000 1.088 125 V CA 1.791 63.717 62.300 -0.623 0.000 1.098 125 V CB -0.485 30.921 31.823 -0.695 0.000 0.674 125 V HN 0.319 nan 8.190 nan 0.000 0.470 126 F N -1.077 118.582 119.950 -0.484 0.000 2.805 126 F HA 0.222 4.726 4.527 -0.037 0.000 0.317 126 F C 1.731 176.873 175.800 -1.097 0.000 1.146 126 F CA -0.052 57.328 58.000 -1.033 0.000 1.265 126 F CB -0.484 37.749 39.000 -1.278 0.000 0.992 126 F HN -0.091 nan 8.300 nan 0.000 0.511 127 T N 0.164 114.405 114.554 -0.522 0.000 2.778 127 T HA -0.246 4.082 4.350 -0.036 0.000 0.269 127 T C 1.814 176.283 174.700 -0.384 0.000 1.050 127 T CA 1.644 63.519 62.100 -0.375 0.000 1.137 127 T CB -0.364 68.343 68.868 -0.269 0.000 0.860 127 T HN 0.662 nan 8.240 nan 0.000 0.468 128 W N 2.705 123.821 121.300 -0.306 0.000 2.632 128 W HA -0.041 4.602 4.660 -0.027 0.000 0.248 128 W C 1.445 177.576 176.519 -0.646 0.000 1.259 128 W CA 1.165 58.312 57.345 -0.329 0.000 1.288 128 W CB -1.595 27.720 29.460 -0.241 0.000 1.136 128 W HN 0.422 nan 8.180 nan 0.000 0.640 129 T N -1.770 112.089 114.554 -1.158 0.000 3.015 129 T HA 0.041 4.370 4.350 -0.036 0.000 0.250 129 T C 1.372 175.582 174.700 -0.816 0.000 1.057 129 T CA 0.266 61.379 62.100 -1.644 0.000 1.066 129 T CB -0.356 67.626 68.868 -1.477 0.000 0.959 129 T HN 0.237 nan 8.240 nan 0.000 0.488 130 Q N 0.247 119.779 119.800 -0.446 0.000 2.228 130 Q HA 0.348 4.667 4.340 -0.036 0.000 0.211 130 Q C 0.916 176.885 176.000 -0.052 0.000 0.890 130 Q CA -0.093 55.604 55.803 -0.177 0.000 0.953 130 Q CB 0.089 28.743 28.738 -0.139 0.000 1.053 130 Q HN 0.400 nan 8.270 nan 0.000 0.471 131 M N -0.796 118.794 119.600 -0.017 0.000 2.740 131 M HA 0.174 4.632 4.480 -0.036 0.000 0.253 131 M C 0.724 177.119 176.300 0.159 0.000 1.341 131 M CA 0.332 55.679 55.300 0.078 0.000 1.176 131 M CB 0.258 32.911 32.600 0.088 0.000 1.310 131 M HN 0.256 nan 8.290 nan 0.000 0.531 132 C N -1.306 118.156 119.300 0.269 0.000 3.285 132 C HA 0.612 5.051 4.460 -0.036 0.000 0.325 132 C C -0.575 174.698 174.990 0.471 0.000 1.304 132 C CA -1.763 57.438 59.018 0.306 0.000 1.319 132 C CB 0.728 28.617 27.740 0.248 0.000 1.640 132 C HN 0.414 nan 8.230 nan 0.000 0.477 133 D N 0.390 120.957 120.400 0.279 0.000 2.533 133 D HA 0.063 4.681 4.640 -0.036 0.000 0.236 133 D C 1.121 177.413 176.300 -0.013 0.000 1.137 133 D CA 0.396 54.495 54.000 0.165 0.000 0.867 133 D CB 0.591 41.442 40.800 0.085 0.000 1.170 133 D HN 0.584 nan 8.370 nan 0.000 0.474 134 I N 3.389 123.670 120.570 -0.483 0.000 2.236 134 I HA -0.284 3.865 4.170 -0.036 0.000 0.249 134 I C 1.647 177.581 176.117 -0.306 0.000 1.102 134 I CA 1.446 62.173 61.300 -0.954 0.000 1.365 134 I CB 0.103 37.275 38.000 -1.379 0.000 1.051 134 I HN 0.422 nan 8.210 nan 0.000 0.420 135 K N 0.041 120.379 120.400 -0.103 0.000 2.487 135 K HA -0.052 4.246 4.320 -0.036 0.000 0.192 135 K C 0.528 177.145 176.600 0.028 0.000 1.027 135 K CA 0.440 56.752 56.287 0.042 0.000 1.054 135 K CB 0.078 32.628 32.500 0.083 0.000 0.824 135 K HN 0.361 nan 8.250 nan 0.000 0.510 136 D N 0.136 120.549 120.400 0.021 0.000 2.379 136 D HA 0.006 4.624 4.640 -0.036 0.000 0.208 136 D C 0.095 176.425 176.300 0.050 0.000 1.065 136 D CA 0.088 54.114 54.000 0.044 0.000 0.848 136 D CB 0.437 41.277 40.800 0.066 0.000 0.949 136 D HN -0.194 nan 8.370 nan 0.000 0.509 137 V N 1.357 121.300 119.914 0.049 0.000 2.720 137 V HA -0.095 4.004 4.120 -0.036 0.000 0.307 137 V C 1.418 177.516 176.094 0.007 0.000 1.071 137 V CA 1.028 63.362 62.300 0.056 0.000 1.199 137 V CB 1.085 32.935 31.823 0.045 0.000 0.900 137 V HN 0.057 nan 8.190 nan 0.000 0.494 138 K N 2.523 122.912 120.400 -0.018 0.000 2.493 138 K HA 0.320 4.618 4.320 -0.036 0.000 0.201 138 K C -0.525 176.012 176.600 -0.105 0.000 1.355 138 K CA 0.123 56.380 56.287 -0.050 0.000 0.953 138 K CB 1.343 33.818 32.500 -0.041 0.000 1.316 138 K HN 0.470 nan 8.250 nan 0.000 0.522 139 V N 1.905 121.753 119.914 -0.110 0.000 2.735 139 V HA 0.377 4.475 4.120 -0.036 0.000 0.310 139 V C -0.822 175.162 176.094 -0.183 0.000 1.061 139 V CA -0.913 61.299 62.300 -0.147 0.000 0.913 139 V CB 2.335 34.135 31.823 -0.038 0.000 1.005 139 V HN -0.197 nan 8.190 nan 0.000 0.428 140 V N 5.421 125.139 119.914 -0.327 0.000 2.349 140 V HA 0.487 4.585 4.120 -0.036 0.000 0.284 140 V C -0.388 175.612 176.094 -0.157 0.000 1.014 140 V CA -0.261 61.882 62.300 -0.263 0.000 0.826 140 V CB 1.437 32.931 31.823 -0.547 0.000 1.009 140 V HN 0.686 nan 8.190 nan 0.000 0.431 141 I N 6.075 126.585 120.570 -0.101 0.000 2.304 141 I HA 0.441 4.589 4.170 -0.036 0.000 0.291 141 I C -0.492 175.580 176.117 -0.075 0.000 1.018 141 I CA -0.380 60.800 61.300 -0.200 0.000 1.260 141 I CB 1.423 39.319 38.000 -0.174 0.000 1.390 141 I HN 0.424 nan 8.210 nan 0.000 0.475 142 L N 6.750 127.925 121.223 -0.079 0.000 2.333 142 L HA 0.848 5.167 4.340 -0.036 0.000 0.280 142 L C 0.120 177.044 176.870 0.089 0.000 1.004 142 L CA 0.177 55.015 54.840 -0.003 0.000 0.820 142 L CB 1.510 43.588 42.059 0.033 0.000 1.247 142 L HN 0.602 nan 8.230 nan 0.000 0.416 143 G N 2.473 111.295 108.800 0.036 0.000 2.938 143 G HA2 0.262 4.200 3.960 -0.036 0.000 0.258 143 G HA3 0.262 4.200 3.960 -0.036 0.000 0.258 143 G C -0.254 174.659 174.900 0.021 0.000 1.356 143 G CA -0.018 45.111 45.100 0.049 0.000 1.052 143 G HN 0.675 nan 8.290 nan 0.000 0.550 144 Q N -1.059 118.765 119.800 0.041 0.000 1.879 144 Q HA 0.069 4.387 4.340 -0.036 0.000 0.214 144 Q C 0.179 176.115 176.000 -0.105 0.000 0.973 144 Q CA 1.454 57.285 55.803 0.046 0.000 0.856 144 Q CB 0.018 28.812 28.738 0.093 0.000 0.907 144 Q HN 0.688 nan 8.270 nan 0.000 0.436 145 D N -1.039 119.264 120.400 -0.162 0.000 2.758 145 D HA 0.405 5.023 4.640 -0.036 0.000 0.279 145 D C -2.588 173.543 176.300 -0.283 0.000 1.111 145 D CA -1.808 52.069 54.000 -0.205 0.000 1.109 145 D CB 0.574 41.292 40.800 -0.136 0.000 1.428 145 D HN 0.078 nan 8.370 nan 0.000 0.586 146 P HA 0.197 nan 4.420 nan 0.000 0.278 146 P C -0.449 176.739 177.300 -0.186 0.000 1.266 146 P CA -0.373 62.543 63.100 -0.308 0.000 0.807 146 P CB 0.227 31.795 31.700 -0.220 0.000 1.094 147 Y N 0.736 120.927 120.300 -0.181 0.000 2.805 147 Y HA -0.014 4.515 4.550 -0.035 0.000 0.337 147 Y C 1.739 177.547 175.900 -0.153 0.000 1.252 147 Y CA 0.918 58.885 58.100 -0.222 0.000 1.515 147 Y CB -0.486 37.855 38.460 -0.198 0.000 1.305 147 Y HN 0.544 nan 8.280 nan 0.000 0.600 148 H N -1.239 117.901 119.070 0.117 0.000 2.567 148 H HA 0.494 5.027 4.556 -0.038 0.000 0.267 148 H C 0.291 175.624 175.328 0.009 0.000 1.148 148 H CA -0.603 55.522 56.048 0.129 0.000 1.031 148 H CB -0.193 29.653 29.762 0.140 0.000 1.691 148 H HN 0.594 nan 8.280 nan 0.000 0.588 149 G N 1.087 109.828 108.800 -0.098 0.000 2.434 149 G HA2 0.469 4.407 3.960 -0.036 0.000 0.330 149 G HA3 0.469 4.407 3.960 -0.036 0.000 0.330 149 G C -2.699 171.878 174.900 -0.537 0.000 1.155 149 G CA -2.240 42.812 45.100 -0.080 0.000 0.917 149 G HN 0.077 nan 8.290 nan 0.000 0.493 150 P HA -0.040 nan 4.420 nan 0.000 0.267 150 P C 0.422 177.571 177.300 -0.252 0.000 1.200 150 P CA 0.233 63.149 63.100 -0.308 0.000 0.772 150 P CB 0.644 32.361 31.700 0.029 0.000 0.855 151 N N 0.138 118.729 118.700 -0.182 0.000 2.753 151 N HA -0.260 4.458 4.740 -0.036 0.000 0.251 151 N C 0.375 175.829 175.510 -0.094 0.000 1.097 151 N CA 0.619 53.622 53.050 -0.079 0.000 0.786 151 N CB -0.503 37.962 38.487 -0.038 0.000 1.137 151 N HN 0.528 nan 8.380 nan 0.000 0.566 152 Q N 0.212 119.920 119.800 -0.153 0.000 2.363 152 Q HA 0.348 4.666 4.340 -0.036 0.000 0.192 152 Q C 0.616 176.692 176.000 0.128 0.000 0.994 152 Q CA 0.595 56.374 55.803 -0.041 0.000 0.848 152 Q CB 0.151 28.817 28.738 -0.121 0.000 0.987 152 Q HN 0.407 nan 8.270 nan 0.000 0.559 153 A N 1.862 124.741 122.820 0.099 0.000 2.515 153 A HA -0.002 4.296 4.320 -0.036 0.000 0.263 153 A C -0.182 177.452 177.584 0.083 0.000 1.096 153 A CA 0.466 52.553 52.037 0.082 0.000 0.769 153 A CB -0.627 18.379 19.000 0.011 0.000 1.040 153 A HN 0.650 nan 8.150 nan 0.000 0.505 154 H N 0.742 119.772 119.070 -0.067 0.000 2.567 154 H HA 0.505 5.040 4.556 -0.035 0.000 0.267 154 H C 0.916 176.166 175.328 -0.130 0.000 1.148 154 H CA 0.259 56.245 56.048 -0.105 0.000 1.031 154 H CB 0.239 29.956 29.762 -0.074 0.000 1.691 154 H HN 1.183 nan 8.280 nan 0.000 0.588 155 G N 0.707 109.309 108.800 -0.331 0.000 2.254 155 G HA2 -0.249 3.689 3.960 -0.036 0.000 0.225 155 G HA3 -0.249 3.689 3.960 -0.036 0.000 0.225 155 G C -0.068 174.709 174.900 -0.205 0.000 1.003 155 G CA 0.059 45.002 45.100 -0.262 0.000 0.622 155 G HN 0.324 nan 8.290 nan 0.000 0.507 156 L N 2.079 123.027 121.223 -0.459 0.000 2.272 156 L HA 0.460 4.779 4.340 -0.036 0.000 0.289 156 L C 1.611 178.342 176.870 -0.231 0.000 1.032 156 L CA -0.837 53.837 54.840 -0.277 0.000 0.810 156 L CB 1.395 43.272 42.059 -0.304 0.000 1.205 156 L HN 0.534 nan 8.230 nan 0.000 0.422 157 C N 2.757 121.954 119.300 -0.172 0.000 2.592 157 C HA 0.178 4.616 4.460 -0.036 0.000 0.408 157 C C 1.124 176.039 174.990 -0.125 0.000 1.436 157 C CA -0.178 58.666 59.018 -0.291 0.000 1.595 157 C CB -1.630 25.959 27.740 -0.252 0.000 2.487 157 C HN 0.968 nan 8.230 nan 0.000 0.610 158 F N 1.132 120.854 119.950 -0.380 0.000 2.502 158 F HA -0.202 4.300 4.527 -0.041 0.000 0.480 158 F C 1.413 177.197 175.800 -0.027 0.000 0.543 158 F CA 1.260 59.070 58.000 -0.317 0.000 1.350 158 F CB -1.687 37.292 39.000 -0.034 0.000 1.999 158 F HN 0.872 nan 8.300 nan 0.000 0.267 159 S N 0.450 116.237 115.700 0.145 0.000 2.601 159 S HA 0.666 5.114 4.470 -0.036 0.000 0.271 159 S C -0.235 174.626 174.600 0.436 0.000 1.305 159 S CA 0.166 58.534 58.200 0.281 0.000 1.022 159 S CB 1.201 64.589 63.200 0.313 0.000 0.940 159 S HN 0.581 nan 8.310 nan 0.000 0.525 160 V N 2.330 122.424 119.914 0.301 0.000 2.971 160 V HA 0.626 4.724 4.120 -0.036 0.000 0.309 160 V C -1.000 175.049 176.094 -0.075 0.000 1.130 160 V CA -1.045 61.340 62.300 0.142 0.000 0.964 160 V CB 1.492 33.388 31.823 0.121 0.000 1.029 160 V HN 0.831 nan 8.190 nan 0.000 0.427 161 Q N 1.600 121.277 119.800 -0.204 0.000 2.293 161 Q HA 0.548 4.867 4.340 -0.036 0.000 0.261 161 Q C -0.184 175.758 176.000 -0.097 0.000 0.960 161 Q CA -0.697 54.963 55.803 -0.239 0.000 0.882 161 Q CB 1.549 30.072 28.738 -0.359 0.000 1.275 161 Q HN 0.756 nan 8.270 nan 0.000 0.445 162 R N 4.013 124.473 120.500 -0.066 0.000 2.474 162 R HA -0.100 4.219 4.340 -0.036 0.000 0.290 162 R C -1.457 174.815 176.300 -0.046 0.000 0.918 162 R CA -0.288 55.787 56.100 -0.042 0.000 1.130 162 R CB -0.036 30.222 30.300 -0.069 0.000 0.881 162 R HN 0.588 nan 8.270 nan 0.000 0.416 163 P HA -0.049 nan 4.420 nan 0.000 0.220 163 P C 0.025 177.327 177.300 0.004 0.000 1.152 163 P CA 0.349 63.444 63.100 -0.008 0.000 0.812 163 P CB 0.165 31.860 31.700 -0.008 0.000 0.792 164 V N 3.955 123.862 119.914 -0.011 0.000 2.901 164 V HA -0.093 4.005 4.120 -0.036 0.000 0.290 164 V C -1.741 174.362 176.094 0.015 0.000 1.326 164 V CA -0.235 62.056 62.300 -0.014 0.000 1.395 164 V CB -1.237 30.564 31.823 -0.036 0.000 0.849 164 V HN 0.258 nan 8.190 nan 0.000 0.504 165 P HA 0.300 nan 4.420 nan 0.000 0.277 165 P C -2.660 174.654 177.300 0.023 0.000 1.240 165 P CA -2.122 61.001 63.100 0.038 0.000 0.798 165 P CB 0.223 31.936 31.700 0.022 0.000 0.979 166 P HA 0.082 nan 4.420 nan 0.000 0.260 166 P C -2.369 174.918 177.300 -0.022 0.000 1.172 166 P CA -0.422 62.717 63.100 0.066 0.000 0.760 166 P CB -1.048 30.775 31.700 0.204 0.000 0.773 167 P HA 0.160 nan 4.420 nan 0.000 0.275 167 P C -1.801 175.457 177.300 -0.070 0.000 1.266 167 P CA -1.556 61.420 63.100 -0.206 0.000 0.793 167 P CB -0.587 30.780 31.700 -0.555 0.000 1.074 168 P HA -0.190 nan 4.420 nan 0.000 0.214 168 P C 1.474 178.777 177.300 0.005 0.000 1.163 168 P CA 1.935 65.040 63.100 0.008 0.000 0.889 168 P CB -0.406 31.301 31.700 0.012 0.000 0.790 169 S N -0.757 114.964 115.700 0.035 0.000 2.392 169 S HA -0.188 4.260 4.470 -0.036 0.000 0.232 169 S C 1.774 176.297 174.600 -0.129 0.000 1.041 169 S CA 1.259 59.453 58.200 -0.010 0.000 1.026 169 S CB -1.106 62.275 63.200 0.302 0.000 0.845 169 S HN 0.048 nan 8.310 nan 0.000 0.465 170 L N 1.791 123.000 121.223 -0.024 0.000 2.131 170 L HA 0.052 4.370 4.340 -0.036 0.000 0.206 170 L C 2.187 178.852 176.870 -0.342 0.000 1.087 170 L CA 1.566 56.273 54.840 -0.222 0.000 0.767 170 L CB -0.715 41.260 42.059 -0.139 0.000 0.917 170 L HN 0.086 nan 8.230 nan 0.000 0.441 171 E N 0.126 120.286 120.200 -0.066 0.000 2.033 171 E HA -0.246 4.082 4.350 -0.036 0.000 0.199 171 E C 1.942 178.631 176.600 0.149 0.000 1.011 171 E CA 1.501 57.974 56.400 0.122 0.000 0.815 171 E CB -0.558 29.229 29.700 0.146 0.000 0.755 171 E HN 0.520 nan 8.360 nan 0.000 0.451 172 N N 0.989 119.765 118.700 0.126 0.000 2.021 172 N HA -0.182 4.536 4.740 -0.036 0.000 0.198 172 N C 2.159 177.861 175.510 0.321 0.000 1.041 172 N CA 1.045 54.277 53.050 0.304 0.000 0.862 172 N CB -0.765 37.769 38.487 0.080 0.000 1.048 172 N HN 0.145 nan 8.380 nan 0.000 0.427 173 I N 0.422 120.981 120.570 -0.018 0.000 2.074 173 I HA -0.389 3.760 4.170 -0.036 0.000 0.238 173 I C 1.936 178.146 176.117 0.155 0.000 1.037 173 I CA 1.558 62.909 61.300 0.084 0.000 1.301 173 I CB -0.481 37.426 38.000 -0.155 0.000 1.016 173 I HN 0.150 nan 8.210 nan 0.000 0.400 174 Y N 0.986 121.344 120.300 0.097 0.000 2.181 174 Y HA -0.313 4.217 4.550 -0.034 0.000 0.284 174 Y C 2.444 178.408 175.900 0.107 0.000 1.179 174 Y CA 1.178 59.337 58.100 0.098 0.000 1.179 174 Y CB -1.069 37.502 38.460 0.185 0.000 0.973 174 Y HN 0.209 nan 8.280 nan 0.000 0.519 175 K N -0.318 120.258 120.400 0.293 0.000 2.026 175 K HA -0.240 4.059 4.320 -0.036 0.000 0.208 175 K C 2.090 178.710 176.600 0.034 0.000 1.048 175 K CA 1.674 58.033 56.287 0.120 0.000 0.929 175 K CB -0.179 32.308 32.500 -0.022 0.000 0.713 175 K HN 0.165 nan 8.250 nan 0.000 0.439 176 E N 1.390 121.675 120.200 0.141 0.000 2.051 176 E HA -0.126 4.203 4.350 -0.036 0.000 0.192 176 E C 1.853 178.398 176.600 -0.093 0.000 0.991 176 E CA 1.094 57.525 56.400 0.053 0.000 0.799 176 E CB -0.247 29.486 29.700 0.054 0.000 0.748 176 E HN 0.172 nan 8.360 nan 0.000 0.449 177 L N 0.061 121.073 121.223 -0.352 0.000 2.127 177 L HA -0.192 4.126 4.340 -0.036 0.000 0.211 177 L C 2.486 179.235 176.870 -0.202 0.000 1.089 177 L CA 1.387 55.824 54.840 -0.671 0.000 0.757 177 L CB -0.321 40.977 42.059 -1.268 0.000 0.899 177 L HN 0.095 nan 8.230 nan 0.000 0.434 178 S N -1.308 114.423 115.700 0.051 0.000 2.406 178 S HA -0.132 4.317 4.470 -0.036 0.000 0.228 178 S C 1.974 176.613 174.600 0.066 0.000 1.020 178 S CA 1.687 59.991 58.200 0.173 0.000 0.965 178 S CB -0.139 63.159 63.200 0.163 0.000 0.798 178 S HN 0.675 nan 8.310 nan 0.000 0.488 179 T N -1.394 113.163 114.554 0.006 0.000 3.023 179 T HA 0.110 4.438 4.350 -0.036 0.000 0.249 179 T C 1.330 176.026 174.700 -0.007 0.000 1.050 179 T CA 0.725 62.821 62.100 -0.007 0.000 1.088 179 T CB -0.152 68.694 68.868 -0.035 0.000 0.946 179 T HN 0.210 nan 8.240 nan 0.000 0.480 180 D N 1.274 121.661 120.400 -0.021 0.000 2.110 180 D HA 0.030 4.649 4.640 -0.036 0.000 0.202 180 D C 0.547 176.846 176.300 -0.001 0.000 0.975 180 D CA 0.575 54.573 54.000 -0.003 0.000 0.839 180 D CB -0.094 40.732 40.800 0.043 0.000 0.996 180 D HN 0.342 nan 8.370 nan 0.000 0.464 181 I N 1.487 122.036 120.570 -0.035 0.000 2.385 181 I HA 0.134 4.282 4.170 -0.036 0.000 0.294 181 I C 1.345 177.513 176.117 0.085 0.000 0.988 181 I CA -0.209 61.106 61.300 0.024 0.000 1.265 181 I CB 1.630 39.627 38.000 -0.005 0.000 1.388 181 I HN 0.132 nan 8.210 nan 0.000 0.480 182 E N 2.915 123.171 120.200 0.093 0.000 2.033 182 E HA -0.144 4.184 4.350 -0.036 0.000 0.189 182 E C 0.786 177.447 176.600 0.102 0.000 0.979 182 E CA 1.090 57.541 56.400 0.084 0.000 0.802 182 E CB 0.340 30.078 29.700 0.063 0.000 0.763 182 E HN 0.576 nan 8.360 nan 0.000 0.449 183 D N 0.110 120.582 120.400 0.119 0.000 2.312 183 D HA -0.089 4.529 4.640 -0.036 0.000 0.211 183 D C 0.400 176.771 176.300 0.119 0.000 0.964 183 D CA 0.261 54.323 54.000 0.104 0.000 0.877 183 D CB -0.163 40.698 40.800 0.102 0.000 0.924 183 D HN 0.013 nan 8.370 nan 0.000 0.515 184 F N 2.369 122.337 119.950 0.029 0.000 2.506 184 F HA 0.126 4.632 4.527 -0.034 0.000 0.371 184 F C 0.165 175.961 175.800 -0.008 0.000 1.078 184 F CA -0.576 57.437 58.000 0.021 0.000 1.195 184 F CB 0.572 39.584 39.000 0.020 0.000 1.099 184 F HN -0.298 nan 8.300 nan 0.000 0.548 185 V N 4.201 123.683 119.914 -0.720 0.000 2.769 185 V HA 0.355 4.453 4.120 -0.036 0.000 0.312 185 V C -0.003 175.595 176.094 -0.826 0.000 1.061 185 V CA -1.052 60.937 62.300 -0.517 0.000 0.931 185 V CB 1.337 33.005 31.823 -0.258 0.000 1.010 185 V HN 0.809 nan 8.190 nan 0.000 0.433 186 H N 4.416 123.170 119.070 -0.527 0.000 3.214 186 H HA 0.027 4.562 4.556 -0.036 0.000 0.291 186 H C -1.775 173.203 175.328 -0.583 0.000 0.926 186 H CA 0.094 55.821 56.048 -0.534 0.000 1.409 186 H CB 1.441 31.047 29.762 -0.260 0.000 1.406 186 H HN 0.594 nan 8.280 nan 0.000 0.561 187 P HA -0.000 nan 4.420 nan 0.000 0.225 187 P C 0.891 178.017 177.300 -0.291 0.000 1.148 187 P CA 1.541 64.256 63.100 -0.642 0.000 0.779 187 P CB 0.292 31.439 31.700 -0.922 0.000 0.780 188 G N -0.825 107.950 108.800 -0.043 0.000 2.179 188 G HA2 -0.216 3.722 3.960 -0.036 0.000 0.260 188 G HA3 -0.216 3.722 3.960 -0.036 0.000 0.260 188 G C 0.183 175.203 174.900 0.200 0.000 0.977 188 G CA 0.367 45.581 45.100 0.190 0.000 0.641 188 G HN 0.691 nan 8.290 nan 0.000 0.533 189 H N -3.571 115.529 119.070 0.051 0.000 3.003 189 H HA 0.542 5.076 4.556 -0.036 0.000 0.327 189 H C 0.613 176.005 175.328 0.106 0.000 1.353 189 H CA -0.320 55.768 56.048 0.066 0.000 1.142 189 H CB 1.184 30.956 29.762 0.018 0.000 1.864 189 H HN 0.590 nan 8.280 nan 0.000 0.529 190 G N 0.058 108.974 108.800 0.193 0.000 3.337 190 G HA2 -0.024 3.914 3.960 -0.036 0.000 0.246 190 G HA3 -0.024 3.914 3.960 -0.036 0.000 0.246 190 G C -0.106 174.899 174.900 0.175 0.000 1.131 190 G CA -0.050 45.155 45.100 0.175 0.000 0.773 190 G HN 0.599 nan 8.290 nan 0.000 0.544 191 D N 1.059 121.651 120.400 0.319 0.000 2.338 191 D HA 0.146 4.765 4.640 -0.036 0.000 0.255 191 D C 1.108 177.473 176.300 0.107 0.000 1.237 191 D CA -0.209 53.908 54.000 0.196 0.000 0.883 191 D CB 0.926 41.796 40.800 0.116 0.000 1.087 191 D HN 0.084 nan 8.370 nan 0.000 0.485 192 L N 2.797 124.038 121.223 0.030 0.000 2.685 192 L HA 0.040 4.358 4.340 -0.036 0.000 0.233 192 L C 2.049 178.884 176.870 -0.058 0.000 1.173 192 L CA -0.229 54.476 54.840 -0.224 0.000 0.961 192 L CB -0.058 41.795 42.059 -0.342 0.000 1.217 192 L HN 0.220 nan 8.230 nan 0.000 0.478 193 S N 0.982 116.727 115.700 0.074 0.000 2.374 193 S HA -0.201 4.247 4.470 -0.036 0.000 0.227 193 S C 2.247 176.914 174.600 0.113 0.000 1.037 193 S CA 1.541 59.806 58.200 0.109 0.000 1.024 193 S CB -0.650 62.618 63.200 0.113 0.000 0.861 193 S HN 0.625 nan 8.310 nan 0.000 0.456 194 G N 0.877 109.730 108.800 0.088 0.000 2.507 194 G HA2 -0.232 3.706 3.960 -0.036 0.000 0.221 194 G HA3 -0.232 3.706 3.960 -0.036 0.000 0.221 194 G C 1.006 176.070 174.900 0.273 0.000 1.119 194 G CA 1.100 46.286 45.100 0.144 0.000 0.751 194 G HN 0.495 nan 8.290 nan 0.000 0.574 195 W N 0.540 121.925 121.300 0.142 0.000 2.441 195 W HA 0.308 4.946 4.660 -0.038 0.000 0.302 195 W C 2.828 179.384 176.519 0.061 0.000 1.191 195 W CA 0.281 57.677 57.345 0.085 0.000 1.327 195 W CB -1.243 28.330 29.460 0.189 0.000 1.128 195 W HN 0.270 nan 8.180 nan 0.000 0.522 196 A N 0.356 123.382 122.820 0.343 0.000 2.225 196 A HA -0.146 4.152 4.320 -0.036 0.000 0.215 196 A C 1.935 179.632 177.584 0.188 0.000 1.164 196 A CA 1.264 53.447 52.037 0.244 0.000 0.710 196 A CB -0.602 18.523 19.000 0.208 0.000 0.780 196 A HN 0.297 nan 8.150 nan 0.000 0.473 197 K N -0.837 119.663 120.400 0.167 0.000 2.228 197 K HA -0.049 4.249 4.320 -0.036 0.000 0.202 197 K C 1.800 178.464 176.600 0.107 0.000 1.051 197 K CA 1.146 57.510 56.287 0.130 0.000 0.960 197 K CB -0.013 32.554 32.500 0.112 0.000 0.743 197 K HN 0.599 nan 8.250 nan 0.000 0.458 198 Q N -0.780 119.075 119.800 0.092 0.000 2.424 198 Q HA 0.064 4.382 4.340 -0.036 0.000 0.204 198 Q C 0.444 176.453 176.000 0.014 0.000 0.933 198 Q CA 0.564 56.383 55.803 0.028 0.000 0.929 198 Q CB 1.002 29.716 28.738 -0.039 0.000 1.037 198 Q HN 0.435 nan 8.270 nan 0.000 0.511 199 G N 0.155 108.993 108.800 0.062 0.000 2.189 199 G HA2 -0.131 3.807 3.960 -0.036 0.000 0.113 199 G HA3 -0.131 3.807 3.960 -0.036 0.000 0.113 199 G C -0.510 174.426 174.900 0.061 0.000 1.038 199 G CA -0.596 44.546 45.100 0.070 0.000 0.704 199 G HN 0.090 nan 8.290 nan 0.000 0.490 200 V N 1.490 121.468 119.914 0.107 0.000 2.311 200 V HA 0.527 4.625 4.120 -0.036 0.000 0.275 200 V C 0.662 176.880 176.094 0.207 0.000 1.022 200 V CA -0.827 61.554 62.300 0.135 0.000 0.830 200 V CB 1.378 33.308 31.823 0.178 0.000 1.012 200 V HN 0.513 nan 8.190 nan 0.000 0.452 201 L N 7.496 128.828 121.223 0.182 0.000 2.600 201 L HA 0.295 4.614 4.340 -0.036 0.000 0.278 201 L C -0.311 176.648 176.870 0.148 0.000 1.139 201 L CA 0.676 55.655 54.840 0.231 0.000 0.933 201 L CB -0.090 42.127 42.059 0.264 0.000 1.266 201 L HN 0.528 nan 8.230 nan 0.000 0.471 202 L N 6.747 128.067 121.223 0.162 0.000 2.259 202 L HA 0.478 4.796 4.340 -0.036 0.000 0.288 202 L C -0.367 176.476 176.870 -0.044 0.000 1.051 202 L CA -0.069 54.838 54.840 0.111 0.000 0.824 202 L CB 0.967 43.131 42.059 0.175 0.000 1.206 202 L HN 0.560 nan 8.230 nan 0.000 0.429 203 L N 3.668 124.805 121.223 -0.143 0.000 2.376 203 L HA 0.648 4.966 4.340 -0.036 0.000 0.258 203 L C -0.987 175.700 176.870 -0.305 0.000 1.013 203 L CA -0.285 54.333 54.840 -0.370 0.000 0.822 203 L CB 2.314 44.124 42.059 -0.414 0.000 1.388 203 L HN 0.421 nan 8.230 nan 0.000 0.413 204 N N 1.483 119.954 118.700 -0.380 0.000 2.272 204 N HA 0.484 5.203 4.740 -0.036 0.000 0.305 204 N C 0.459 175.835 175.510 -0.222 0.000 1.103 204 N CA 0.105 52.987 53.050 -0.280 0.000 0.791 204 N CB 2.043 40.334 38.487 -0.326 0.000 1.356 204 N HN 0.807 nan 8.380 nan 0.000 0.486 205 A N 1.476 124.236 122.820 -0.099 0.000 1.896 205 A HA -0.130 4.169 4.320 -0.036 0.000 0.220 205 A C 0.840 178.422 177.584 -0.004 0.000 1.206 205 A CA 1.635 53.663 52.037 -0.015 0.000 0.647 205 A CB -0.408 18.632 19.000 0.068 0.000 0.828 205 A HN 0.429 nan 8.150 nan 0.000 0.455 206 V N -0.549 119.324 119.914 -0.067 0.000 2.547 206 V HA 0.384 4.483 4.120 -0.036 0.000 0.299 206 V C 0.787 176.629 176.094 -0.420 0.000 1.040 206 V CA -0.334 61.899 62.300 -0.112 0.000 0.913 206 V CB 1.659 33.498 31.823 0.026 0.000 0.992 206 V HN 0.433 nan 8.190 nan 0.000 0.449 207 L N 2.620 123.257 121.223 -0.978 0.000 2.638 207 L HA 0.227 4.545 4.340 -0.036 0.000 0.232 207 L C 0.830 177.279 176.870 -0.702 0.000 1.099 207 L CA 0.335 54.584 54.840 -0.985 0.000 0.883 207 L CB 0.555 41.806 42.059 -1.346 0.000 1.136 207 L HN 0.859 nan 8.230 nan 0.000 0.492 208 T N -2.780 111.490 114.554 -0.473 0.000 2.916 208 T HA 0.670 4.998 4.350 -0.036 0.000 0.292 208 T C -0.806 174.094 174.700 0.333 0.000 1.055 208 T CA -0.787 61.348 62.100 0.059 0.000 1.009 208 T CB 2.822 71.848 68.868 0.262 0.000 1.118 208 T HN -0.216 nan 8.240 nan 0.000 0.497 209 V N 1.297 121.344 119.914 0.222 0.000 2.711 209 V HA 0.549 4.647 4.120 -0.036 0.000 0.304 209 V C -0.237 175.703 176.094 -0.257 0.000 1.097 209 V CA -0.997 61.258 62.300 -0.076 0.000 0.906 209 V CB 1.839 33.689 31.823 0.045 0.000 1.015 209 V HN 1.080 nan 8.190 nan 0.000 0.427 210 R N 4.639 124.750 120.500 -0.648 0.000 2.590 210 R HA 0.541 4.859 4.340 -0.036 0.000 0.274 210 R C 0.450 176.560 176.300 -0.316 0.000 1.061 210 R CA 0.450 56.270 56.100 -0.468 0.000 1.081 210 R CB 1.047 31.004 30.300 -0.570 0.000 0.984 210 R HN 1.058 nan 8.270 nan 0.000 0.448 211 A N 3.713 126.334 122.820 -0.330 0.000 2.584 211 A HA -0.047 4.251 4.320 -0.036 0.000 0.239 211 A C 0.161 177.551 177.584 -0.323 0.000 1.043 211 A CA 0.609 52.436 52.037 -0.350 0.000 0.756 211 A CB -0.149 18.527 19.000 -0.539 0.000 0.963 211 A HN 1.108 nan 8.150 nan 0.000 0.511 212 H N -0.478 118.547 119.070 -0.075 0.000 3.631 212 H HA -0.161 4.373 4.556 -0.037 0.000 0.202 212 H C -0.161 174.754 175.328 -0.687 0.000 1.029 212 H CA 1.779 57.627 56.048 -0.333 0.000 1.208 212 H CB -1.691 28.033 29.762 -0.064 0.000 1.124 212 H HN 0.857 nan 8.280 nan 0.000 0.329 213 Q N -0.142 119.292 119.800 -0.610 0.000 2.320 213 Q HA 0.715 5.034 4.340 -0.036 0.000 0.268 213 Q C -0.178 175.618 176.000 -0.341 0.000 1.023 213 Q CA 0.139 55.701 55.803 -0.401 0.000 0.744 213 Q CB 2.260 30.850 28.738 -0.246 0.000 1.246 213 Q HN 0.435 nan 8.270 nan 0.000 0.462 214 A N 2.422 125.126 122.820 -0.194 0.000 2.445 214 A HA 0.183 4.481 4.320 -0.036 0.000 0.242 214 A C 0.549 178.094 177.584 -0.064 0.000 1.075 214 A CA 0.009 52.057 52.037 0.018 0.000 0.777 214 A CB 0.087 19.133 19.000 0.076 0.000 1.013 214 A HN 0.934 nan 8.150 nan 0.000 0.493 215 N N -0.352 118.301 118.700 -0.079 0.000 2.650 215 N HA -0.223 4.495 4.740 -0.036 0.000 0.249 215 N C 1.236 176.689 175.510 -0.095 0.000 1.155 215 N CA 1.436 54.394 53.050 -0.153 0.000 0.747 215 N CB -1.290 37.023 38.487 -0.289 0.000 1.132 215 N HN 0.837 nan 8.380 nan 0.000 0.564 216 S N -2.197 113.441 115.700 -0.103 0.000 2.423 216 S HA -0.096 4.352 4.470 -0.036 0.000 0.231 216 S C 1.158 175.761 174.600 0.005 0.000 1.014 216 S CA 1.029 59.160 58.200 -0.114 0.000 0.965 216 S CB -0.240 62.812 63.200 -0.246 0.000 0.785 216 S HN 0.672 nan 8.310 nan 0.000 0.495 217 H N 1.917 121.040 119.070 0.088 0.000 2.537 217 H HA 0.270 4.803 4.556 -0.038 0.000 0.295 217 H C 0.540 175.975 175.328 0.177 0.000 1.054 217 H CA -0.587 55.592 56.048 0.218 0.000 1.156 217 H CB 0.180 30.139 29.762 0.329 0.000 1.468 217 H HN 0.533 nan 8.280 nan 0.000 0.551 218 K N 0.804 121.300 120.400 0.160 0.000 2.138 218 K HA 0.041 4.339 4.320 -0.036 0.000 0.251 218 K C 0.050 176.701 176.600 0.085 0.000 1.015 218 K CA -0.386 55.960 56.287 0.099 0.000 0.917 218 K CB 0.756 33.237 32.500 -0.031 0.000 1.021 218 K HN 0.198 nan 8.250 nan 0.000 0.485 219 E N -0.127 120.127 120.200 0.090 0.000 2.539 219 E HA -0.232 4.096 4.350 -0.036 0.000 0.253 219 E C 0.057 176.638 176.600 -0.032 0.000 1.145 219 E CA 0.339 56.765 56.400 0.045 0.000 0.738 219 E CB -0.486 29.236 29.700 0.036 0.000 1.308 219 E HN 0.502 nan 8.360 nan 0.000 0.409 220 R N -0.998 119.476 120.500 -0.043 0.000 2.437 220 R HA 0.158 4.476 4.340 -0.036 0.000 0.257 220 R C 1.458 177.644 176.300 -0.191 0.000 0.927 220 R CA 0.874 56.836 56.100 -0.230 0.000 1.078 220 R CB 1.314 31.381 30.300 -0.387 0.000 1.161 220 R HN 0.360 nan 8.270 nan 0.000 0.529 221 G N -0.509 108.268 108.800 -0.037 0.000 2.260 221 G HA2 -0.218 3.720 3.960 -0.036 0.000 0.179 221 G HA3 -0.218 3.720 3.960 -0.036 0.000 0.179 221 G C 0.739 175.740 174.900 0.169 0.000 1.002 221 G CA -0.129 45.014 45.100 0.071 0.000 0.677 221 G HN 0.305 nan 8.290 nan 0.000 0.486 222 W N 1.072 122.501 121.300 0.216 0.000 2.353 222 W HA 0.179 4.814 4.660 -0.041 0.000 0.319 222 W C 2.462 179.166 176.519 0.307 0.000 1.207 222 W CA 1.508 59.032 57.345 0.300 0.000 1.291 222 W CB -0.157 29.419 29.460 0.194 0.000 1.159 222 W HN 0.307 nan 8.180 nan 0.000 0.478 223 E N 0.051 120.503 120.200 0.420 0.000 2.169 223 E HA -0.330 3.998 4.350 -0.036 0.000 0.202 223 E C 1.896 178.622 176.600 0.211 0.000 1.016 223 E CA 1.934 58.490 56.400 0.260 0.000 0.817 223 E CB -0.507 29.298 29.700 0.174 0.000 0.736 223 E HN 0.390 nan 8.360 nan 0.000 0.462 224 Q N -1.076 118.829 119.800 0.176 0.000 2.123 224 Q HA -0.132 4.186 4.340 -0.036 0.000 0.199 224 Q C 1.873 178.007 176.000 0.224 0.000 0.966 224 Q CA 0.974 56.785 55.803 0.013 0.000 0.845 224 Q CB -0.066 28.425 28.738 -0.411 0.000 0.907 224 Q HN 0.362 nan 8.270 nan 0.000 0.439 225 F N 0.972 121.190 119.950 0.447 0.000 2.128 225 F HA -0.139 4.367 4.527 -0.035 0.000 0.295 225 F C 2.358 178.477 175.800 0.532 0.000 1.100 225 F CA 1.987 60.411 58.000 0.707 0.000 1.260 225 F CB -0.783 38.832 39.000 1.025 0.000 1.009 225 F HN 0.100 nan 8.300 nan 0.000 0.476 226 T N -2.678 112.022 114.554 0.243 0.000 2.962 226 T HA -0.149 4.179 4.350 -0.036 0.000 0.270 226 T C 1.652 176.358 174.700 0.009 0.000 1.088 226 T CA 1.417 63.516 62.100 -0.001 0.000 1.127 226 T CB -0.589 68.314 68.868 0.059 0.000 0.883 226 T HN 0.202 nan 8.240 nan 0.000 0.493 227 D N 1.677 122.122 120.400 0.075 0.000 2.149 227 D HA 0.145 4.763 4.640 -0.036 0.000 0.201 227 D C 2.425 178.765 176.300 0.066 0.000 0.972 227 D CA 1.184 55.215 54.000 0.053 0.000 0.835 227 D CB -0.528 40.300 40.800 0.047 0.000 0.966 227 D HN 0.545 nan 8.370 nan 0.000 0.476 228 A N 0.311 123.189 122.820 0.096 0.000 1.978 228 A HA -0.143 4.155 4.320 -0.036 0.000 0.220 228 A C 2.382 180.051 177.584 0.142 0.000 1.170 228 A CA 1.253 53.371 52.037 0.136 0.000 0.636 228 A CB -0.461 18.658 19.000 0.199 0.000 0.810 228 A HN 0.184 nan 8.150 nan 0.000 0.448 229 V N -0.915 119.039 119.914 0.068 0.000 2.591 229 V HA -0.122 3.976 4.120 -0.036 0.000 0.249 229 V C 2.388 178.602 176.094 0.200 0.000 1.053 229 V CA 1.559 63.950 62.300 0.152 0.000 1.068 229 V CB -0.402 31.473 31.823 0.086 0.000 0.689 229 V HN 0.346 nan 8.190 nan 0.000 0.462 230 V N -0.512 119.474 119.914 0.120 0.000 2.446 230 V HA -0.162 3.936 4.120 -0.036 0.000 0.244 230 V C 2.633 178.766 176.094 0.064 0.000 1.039 230 V CA 1.905 64.260 62.300 0.092 0.000 1.045 230 V CB -0.328 31.463 31.823 -0.052 0.000 0.681 230 V HN 0.580 nan 8.190 nan 0.000 0.459 231 S N -0.907 114.833 115.700 0.066 0.000 2.368 231 S HA -0.332 4.116 4.470 -0.036 0.000 0.226 231 S C 1.703 176.361 174.600 0.096 0.000 1.044 231 S CA 2.606 60.843 58.200 0.061 0.000 1.062 231 S CB -0.513 62.736 63.200 0.082 0.000 0.931 231 S HN 0.708 nan 8.310 nan 0.000 0.440 232 W N 1.431 122.737 121.300 0.010 0.000 2.355 232 W HA -0.042 4.595 4.660 -0.039 0.000 0.309 232 W C 1.859 178.360 176.519 -0.031 0.000 1.206 232 W CA 0.998 58.334 57.345 -0.014 0.000 1.284 232 W CB -0.398 29.053 29.460 -0.014 0.000 1.145 232 W HN 0.248 nan 8.180 nan 0.000 0.502 233 L N 1.007 122.412 121.223 0.305 0.000 1.955 233 L HA -0.305 4.014 4.340 -0.036 0.000 0.213 233 L C 2.249 179.094 176.870 -0.042 0.000 1.072 233 L CA 2.406 57.334 54.840 0.146 0.000 0.755 233 L CB -2.228 39.974 42.059 0.237 0.000 0.888 233 L HN 0.145 nan 8.230 nan 0.000 0.432 234 N N -0.246 118.441 118.700 -0.021 0.000 2.144 234 N HA -0.258 4.461 4.740 -0.036 0.000 0.195 234 N C 1.858 177.392 175.510 0.041 0.000 1.006 234 N CA 1.730 54.782 53.050 0.004 0.000 0.880 234 N CB 0.019 38.477 38.487 -0.049 0.000 1.018 234 N HN 0.468 nan 8.380 nan 0.000 0.443 235 Q N -1.313 118.402 119.800 -0.141 0.000 2.089 235 Q HA 0.086 4.404 4.340 -0.036 0.000 0.195 235 Q C 0.488 176.275 176.000 -0.355 0.000 0.963 235 Q CA 1.251 56.910 55.803 -0.239 0.000 0.834 235 Q CB 0.132 28.687 28.738 -0.305 0.000 0.906 235 Q HN 0.452 nan 8.270 nan 0.000 0.452 236 N N -0.667 117.650 118.700 -0.638 0.000 2.234 236 N HA 0.158 4.876 4.740 -0.036 0.000 0.227 236 N C -1.203 174.028 175.510 -0.464 0.000 1.151 236 N CA -0.053 52.546 53.050 -0.752 0.000 0.865 236 N CB 1.361 38.895 38.487 -1.588 0.000 1.066 236 N HN -0.111 nan 8.380 nan 0.000 0.515 237 S N -0.583 114.984 115.700 -0.221 0.000 2.618 237 S HA 0.530 4.978 4.470 -0.036 0.000 0.277 237 S C -0.944 173.710 174.600 0.089 0.000 1.138 237 S CA -0.852 57.322 58.200 -0.043 0.000 0.844 237 S CB 1.750 64.956 63.200 0.010 0.000 1.127 237 S HN 0.094 nan 8.310 nan 0.000 0.474 238 N N -0.390 118.344 118.700 0.057 0.000 2.380 238 N HA 0.630 5.348 4.740 -0.036 0.000 0.290 238 N C 0.123 175.662 175.510 0.049 0.000 1.236 238 N CA 0.097 53.127 53.050 -0.033 0.000 0.780 238 N CB 1.213 39.641 38.487 -0.097 0.000 1.438 238 N HN 0.945 nan 8.380 nan 0.000 0.491 239 G N 0.277 109.061 108.800 -0.027 0.000 2.421 239 G HA2 -0.262 3.676 3.960 -0.036 0.000 0.300 239 G HA3 -0.262 3.676 3.960 -0.036 0.000 0.300 239 G C -0.549 174.513 174.900 0.269 0.000 0.974 239 G CA 0.389 45.576 45.100 0.146 0.000 1.062 239 G HN 0.332 nan 8.290 nan 0.000 0.514 240 L N -0.478 120.997 121.223 0.421 0.000 2.326 240 L HA 0.434 4.752 4.340 -0.036 0.000 0.278 240 L C 0.788 177.773 176.870 0.192 0.000 1.092 240 L CA -1.013 53.939 54.840 0.187 0.000 0.810 240 L CB 1.587 43.606 42.059 -0.066 0.000 1.153 240 L HN -0.033 nan 8.230 nan 0.000 0.439 241 V N 3.651 123.577 119.914 0.021 0.000 2.406 241 V HA 0.251 4.349 4.120 -0.036 0.000 0.272 241 V C -0.280 175.710 176.094 -0.174 0.000 1.043 241 V CA -0.132 62.185 62.300 0.029 0.000 0.915 241 V CB 0.880 32.693 31.823 -0.016 0.000 0.988 241 V HN 0.357 nan 8.190 nan 0.000 0.466 242 F N 5.162 125.102 119.950 -0.016 0.000 2.444 242 F HA 0.594 5.107 4.527 -0.025 0.000 0.342 242 F C 0.020 175.748 175.800 -0.120 0.000 1.121 242 F CA -0.525 57.431 58.000 -0.072 0.000 0.997 242 F CB 1.585 40.544 39.000 -0.068 0.000 1.130 242 F HN 0.212 nan 8.300 nan 0.000 0.454 243 L N 6.006 127.212 121.223 -0.028 0.000 2.318 243 L HA 0.436 4.754 4.340 -0.036 0.000 0.277 243 L C -1.001 175.709 176.870 -0.266 0.000 1.008 243 L CA -0.473 54.234 54.840 -0.222 0.000 0.846 243 L CB 1.276 43.031 42.059 -0.506 0.000 1.220 243 L HN 0.505 nan 8.230 nan 0.000 0.423 244 L N 3.127 124.327 121.223 -0.037 0.000 2.297 244 L HA 0.312 4.631 4.340 -0.036 0.000 0.277 244 L C -0.956 176.080 176.870 0.276 0.000 1.040 244 L CA -0.331 54.559 54.840 0.082 0.000 0.867 244 L CB 0.681 42.800 42.059 0.099 0.000 1.244 244 L HN 0.540 nan 8.230 nan 0.000 0.433 245 W N 3.851 125.216 121.300 0.108 0.000 2.317 245 W HA 0.581 5.213 4.660 -0.046 0.000 0.327 245 W C 0.795 177.391 176.519 0.128 0.000 1.036 245 W CA -0.569 56.816 57.345 0.067 0.000 1.419 245 W CB 0.831 30.284 29.460 -0.011 0.000 1.253 245 W HN 0.645 nan 8.180 nan 0.000 0.392 246 G N 1.387 110.390 108.800 0.339 0.000 2.663 246 G HA2 -0.197 3.741 3.960 -0.036 0.000 0.686 246 G HA3 -0.197 3.741 3.960 -0.036 0.000 0.686 246 G C 0.767 175.780 174.900 0.188 0.000 1.246 246 G CA -0.448 44.818 45.100 0.278 0.000 0.795 246 G HN 0.213 nan 8.290 nan 0.000 0.627 247 S N -0.236 115.525 115.700 0.102 0.000 2.380 247 S HA -0.214 4.234 4.470 -0.036 0.000 0.229 247 S C 1.887 176.450 174.600 -0.063 0.000 1.043 247 S CA 2.677 60.862 58.200 -0.025 0.000 1.038 247 S CB -0.324 62.796 63.200 -0.134 0.000 0.872 247 S HN 0.544 nan 8.310 nan 0.000 0.456 248 Y N 0.969 121.312 120.300 0.072 0.000 2.243 248 Y HA 0.118 4.670 4.550 0.003 0.000 0.293 248 Y C 2.570 178.507 175.900 0.062 0.000 1.124 248 Y CA 0.544 58.681 58.100 0.061 0.000 1.159 248 Y CB -0.681 37.815 38.460 0.059 0.000 1.008 248 Y HN 0.254 nan 8.280 nan 0.000 0.527 249 A N -0.130 122.836 122.820 0.244 0.000 1.933 249 A HA -0.260 4.039 4.320 -0.036 0.000 0.218 249 A C 1.974 179.619 177.584 0.101 0.000 1.175 249 A CA 1.720 53.852 52.037 0.159 0.000 0.628 249 A CB -0.669 18.440 19.000 0.182 0.000 0.814 249 A HN 0.517 nan 8.150 nan 0.000 0.444 250 Q N -0.430 119.427 119.800 0.094 0.000 2.437 250 Q HA -0.083 4.235 4.340 -0.036 0.000 0.210 250 Q C 1.689 177.694 176.000 0.008 0.000 0.972 250 Q CA 1.038 56.870 55.803 0.050 0.000 0.903 250 Q CB -0.074 28.694 28.738 0.049 0.000 0.967 250 Q HN 0.623 nan 8.270 nan 0.000 0.486 251 K N 0.104 120.511 120.400 0.012 0.000 2.283 251 K HA -0.079 4.219 4.320 -0.036 0.000 0.202 251 K C 1.494 178.084 176.600 -0.017 0.000 1.048 251 K CA 0.605 56.889 56.287 -0.005 0.000 0.948 251 K CB 0.216 32.726 32.500 0.016 0.000 0.742 251 K HN 0.020 nan 8.250 nan 0.000 0.458 252 K N 0.206 120.591 120.400 -0.024 0.000 2.283 252 K HA -0.042 4.256 4.320 -0.036 0.000 0.202 252 K C 2.085 178.612 176.600 -0.121 0.000 1.048 252 K CA 0.897 57.141 56.287 -0.071 0.000 0.948 252 K CB -0.668 31.778 32.500 -0.090 0.000 0.742 252 K HN 0.262 nan 8.250 nan 0.000 0.458 253 G N 1.893 110.634 108.800 -0.099 0.000 2.505 253 G HA2 -0.314 3.624 3.960 -0.036 0.000 0.220 253 G HA3 -0.314 3.624 3.960 -0.036 0.000 0.220 253 G C 1.537 176.374 174.900 -0.106 0.000 1.145 253 G CA 1.563 46.597 45.100 -0.111 0.000 0.761 253 G HN 0.444 nan 8.290 nan 0.000 0.571 254 S N 0.609 116.264 115.700 -0.076 0.000 2.507 254 S HA 0.307 4.755 4.470 -0.036 0.000 0.235 254 S C 2.218 176.776 174.600 -0.070 0.000 0.988 254 S CA 1.039 59.202 58.200 -0.062 0.000 0.944 254 S CB 0.041 63.215 63.200 -0.044 0.000 0.762 254 S HN 0.608 nan 8.310 nan 0.000 0.526 255 A N 0.856 123.619 122.820 -0.094 0.000 2.147 255 A HA 0.450 4.749 4.320 -0.036 0.000 0.211 255 A C 0.779 178.285 177.584 -0.130 0.000 1.160 255 A CA -0.181 51.798 52.037 -0.096 0.000 0.781 255 A CB -0.222 18.724 19.000 -0.090 0.000 0.842 255 A HN 0.502 nan 8.150 nan 0.000 0.475 256 I N 0.877 121.336 120.570 -0.186 0.000 2.472 256 I HA 0.095 4.244 4.170 -0.036 0.000 0.290 256 I C -0.220 175.850 176.117 -0.078 0.000 1.016 256 I CA -0.551 60.626 61.300 -0.205 0.000 1.348 256 I CB 0.949 38.715 38.000 -0.391 0.000 1.417 256 I HN 0.061 nan 8.210 nan 0.000 0.521 257 D N 6.634 127.041 120.400 0.010 0.000 2.359 257 D HA 0.018 4.636 4.640 -0.036 0.000 0.250 257 D C 0.946 177.240 176.300 -0.009 0.000 1.264 257 D CA -0.173 53.829 54.000 0.003 0.000 0.911 257 D CB 0.664 41.464 40.800 -0.000 0.000 1.056 257 D HN 0.326 nan 8.370 nan 0.000 0.499 258 R N 3.133 123.611 120.500 -0.037 0.000 2.357 258 R HA -0.023 4.295 4.340 -0.036 0.000 0.202 258 R C 1.045 177.299 176.300 -0.076 0.000 1.047 258 R CA 0.309 56.384 56.100 -0.041 0.000 1.034 258 R CB 0.181 30.461 30.300 -0.033 0.000 0.875 258 R HN 0.415 nan 8.270 nan 0.000 0.473 259 K N -0.018 120.321 120.400 -0.101 0.000 2.286 259 K HA 0.097 4.395 4.320 -0.036 0.000 0.203 259 K C 1.924 178.394 176.600 -0.218 0.000 1.078 259 K CA 0.064 56.274 56.287 -0.128 0.000 0.957 259 K CB 0.045 32.489 32.500 -0.093 0.000 1.018 259 K HN 0.016 nan 8.250 nan 0.000 0.484 260 R N 0.444 120.793 120.500 -0.251 0.000 2.096 260 R HA -0.084 4.234 4.340 -0.036 0.000 0.235 260 R C 0.451 176.351 176.300 -0.667 0.000 1.127 260 R CA 1.364 57.201 56.100 -0.439 0.000 0.968 260 R CB 0.224 30.240 30.300 -0.473 0.000 0.861 260 R HN 0.221 nan 8.270 nan 0.000 0.440 261 H N -1.720 117.210 119.070 -0.234 0.000 2.864 261 H HA 0.331 4.865 4.556 -0.038 0.000 0.354 261 H C -0.699 174.386 175.328 -0.405 0.000 1.208 261 H CA -0.693 55.204 56.048 -0.253 0.000 1.191 261 H CB 1.334 31.139 29.762 0.070 0.000 1.889 261 H HN 0.188 nan 8.280 nan 0.000 0.574 262 H N 0.704 119.914 119.070 0.234 0.000 2.587 262 H HA 0.301 4.835 4.556 -0.037 0.000 0.325 262 H C -0.651 174.752 175.328 0.125 0.000 1.012 262 H CA -0.495 55.620 56.048 0.112 0.000 1.213 262 H CB 1.582 31.373 29.762 0.049 0.000 1.431 262 H HN 0.101 nan 8.280 nan 0.000 0.492 263 V N 5.383 125.390 119.914 0.156 0.000 2.357 263 V HA 0.143 4.241 4.120 -0.036 0.000 0.284 263 V C -0.340 175.778 176.094 0.040 0.000 1.018 263 V CA -0.696 61.670 62.300 0.110 0.000 0.841 263 V CB 1.527 33.377 31.823 0.045 0.000 0.991 263 V HN 0.405 nan 8.190 nan 0.000 0.437 264 L N 5.699 126.913 121.223 -0.015 0.000 2.298 264 L HA 0.527 4.846 4.340 -0.036 0.000 0.284 264 L C 0.083 176.998 176.870 0.076 0.000 1.013 264 L CA 0.025 54.782 54.840 -0.138 0.000 0.824 264 L CB 1.565 43.291 42.059 -0.555 0.000 1.221 264 L HN 0.644 nan 8.230 nan 0.000 0.418 265 Q N 1.956 121.864 119.800 0.181 0.000 2.282 265 Q HA 0.782 5.100 4.340 -0.036 0.000 0.260 265 Q C -0.471 175.738 176.000 0.349 0.000 0.964 265 Q CA -0.530 55.425 55.803 0.253 0.000 0.880 265 Q CB 2.975 31.794 28.738 0.134 0.000 1.286 265 Q HN 0.570 nan 8.270 nan 0.000 0.445 266 T N -0.463 114.303 114.554 0.353 0.000 2.749 266 T HA 0.491 4.819 4.350 -0.036 0.000 0.310 266 T C -1.541 173.234 174.700 0.126 0.000 1.496 266 T CA -0.273 61.939 62.100 0.187 0.000 1.006 266 T CB 1.239 70.115 68.868 0.014 0.000 1.457 266 T HN 0.688 nan 8.240 nan 0.000 0.497 267 A N 2.897 125.721 122.820 0.007 0.000 2.584 267 A HA 0.262 4.561 4.320 -0.036 0.000 0.239 267 A C 0.413 177.931 177.584 -0.110 0.000 1.043 267 A CA 0.250 52.256 52.037 -0.052 0.000 0.756 267 A CB -0.420 18.497 19.000 -0.139 0.000 0.963 267 A HN 0.838 nan 8.150 nan 0.000 0.511 268 H N 4.470 123.431 119.070 -0.182 0.000 2.964 268 H HA 0.074 4.605 4.556 -0.041 0.000 0.328 268 H C -1.875 173.114 175.328 -0.565 0.000 1.030 268 H CA -1.355 54.542 56.048 -0.251 0.000 1.445 268 H CB 0.755 30.496 29.762 -0.036 0.000 1.449 268 H HN 0.306 nan 8.280 nan 0.000 0.581 269 P HA -0.146 nan 4.420 nan 0.000 0.229 269 P C 0.299 177.253 177.300 -0.576 0.000 1.147 269 P CA 0.874 63.074 63.100 -1.500 0.000 0.766 269 P CB 0.043 30.530 31.700 -2.022 0.000 0.775 270 S N 0.362 116.097 115.700 0.058 0.000 2.564 270 S HA 0.122 4.570 4.470 -0.036 0.000 0.278 270 S C -1.043 173.506 174.600 -0.085 0.000 1.333 270 S CA -1.526 56.690 58.200 0.027 0.000 1.048 270 S CB 0.101 63.269 63.200 -0.053 0.000 0.900 270 S HN 0.003 nan 8.310 nan 0.000 0.505 271 P HA -0.122 nan 4.420 nan 0.000 0.218 271 P C 1.320 178.677 177.300 0.095 0.000 1.148 271 P CA 1.107 64.227 63.100 0.034 0.000 0.822 271 P CB -0.070 31.663 31.700 0.054 0.000 0.784 272 L N -0.416 120.834 121.223 0.044 0.000 2.551 272 L HA -0.141 4.178 4.340 -0.036 0.000 0.230 272 L C 2.200 179.094 176.870 0.040 0.000 1.163 272 L CA 1.692 56.572 54.840 0.067 0.000 0.826 272 L CB -0.660 41.397 42.059 -0.003 0.000 0.943 272 L HN 0.226 nan 8.230 nan 0.000 0.452 273 S N -3.970 111.662 115.700 -0.113 0.000 3.330 273 S HA -0.047 4.402 4.470 -0.036 0.000 0.259 273 S C 1.442 175.634 174.600 -0.680 0.000 1.095 273 S CA 0.380 58.306 58.200 -0.456 0.000 0.841 273 S CB -0.197 62.831 63.200 -0.286 0.000 0.890 273 S HN -0.075 nan 8.310 nan 0.000 0.446 274 V N 2.869 122.543 119.914 -0.399 0.000 2.365 274 V HA -0.402 3.697 4.120 -0.036 0.000 0.267 274 V C 2.197 178.069 176.094 -0.369 0.000 1.150 274 V CA 3.003 65.017 62.300 -0.477 0.000 1.119 274 V CB -1.225 30.148 31.823 -0.751 0.000 0.776 274 V HN 0.821 nan 8.190 nan 0.000 0.455 275 Y N 0.032 120.240 120.300 -0.153 0.000 2.421 275 Y HA -0.023 4.509 4.550 -0.030 0.000 0.292 275 Y C 2.354 178.244 175.900 -0.017 0.000 1.136 275 Y CA 1.252 59.338 58.100 -0.024 0.000 1.255 275 Y CB -0.820 37.652 38.460 0.021 0.000 0.991 275 Y HN 0.151 nan 8.280 nan 0.000 0.552 276 R N 0.640 120.811 120.500 -0.549 0.000 2.328 276 R HA 0.072 4.391 4.340 -0.036 0.000 0.207 276 R C 1.349 177.569 176.300 -0.134 0.000 1.056 276 R CA 0.987 56.902 56.100 -0.308 0.000 1.016 276 R CB -0.150 29.917 30.300 -0.388 0.000 0.872 276 R HN 0.752 nan 8.270 nan 0.000 0.471 277 G N -0.816 107.914 108.800 -0.117 0.000 3.609 277 G HA2 -0.246 3.692 3.960 -0.036 0.000 0.219 277 G HA3 -0.246 3.692 3.960 -0.036 0.000 0.219 277 G C 0.606 175.440 174.900 -0.110 0.000 0.951 277 G CA -0.209 44.850 45.100 -0.069 0.000 0.867 277 G HN 0.211 nan 8.290 nan 0.000 0.478 278 F N 2.056 121.813 119.950 -0.321 0.000 2.063 278 F HA 0.168 4.671 4.527 -0.041 0.000 0.298 278 F C 1.092 176.756 175.800 -0.227 0.000 1.109 278 F CA 1.114 58.847 58.000 -0.445 0.000 1.212 278 F CB -0.283 38.304 39.000 -0.688 0.000 0.973 278 F HN 0.083 nan 8.300 nan 0.000 0.480 279 F N 0.616 120.469 119.950 -0.161 0.000 2.543 279 F HA 0.301 4.809 4.527 -0.032 0.000 0.375 279 F C 1.456 177.149 175.800 -0.177 0.000 1.075 279 F CA 0.202 58.094 58.000 -0.180 0.000 1.225 279 F CB 0.246 39.249 39.000 0.005 0.000 1.099 279 F HN 0.325 nan 8.300 nan 0.000 0.561 280 G N 1.167 109.966 108.800 -0.001 0.000 2.175 280 G HA2 -0.360 3.578 3.960 -0.036 0.000 0.244 280 G HA3 -0.360 3.578 3.960 -0.036 0.000 0.244 280 G C 0.938 175.795 174.900 -0.072 0.000 0.982 280 G CA 0.119 45.203 45.100 -0.026 0.000 0.641 280 G HN 0.940 nan 8.290 nan 0.000 0.527 281 C N -0.121 119.065 119.300 -0.189 0.000 2.468 281 C HA 0.452 4.890 4.460 -0.036 0.000 0.277 281 C C 1.933 176.933 174.990 0.016 0.000 1.400 281 C CA 0.930 59.866 59.018 -0.137 0.000 1.770 281 C CB -0.755 26.736 27.740 -0.415 0.000 1.905 281 C HN 0.765 nan 8.230 nan 0.000 0.519 282 R N -0.426 120.038 120.500 -0.061 0.000 3.741 282 R HA -0.239 4.079 4.340 -0.036 0.000 0.292 282 R C 0.514 176.811 176.300 -0.006 0.000 1.176 282 R CA 1.028 57.128 56.100 0.000 0.000 0.794 282 R CB -2.577 27.727 30.300 0.007 0.000 1.213 282 R HN 0.673 nan 8.270 nan 0.000 0.494 283 H N -0.286 118.593 119.070 -0.318 0.000 2.387 283 H HA -0.089 4.442 4.556 -0.041 0.000 0.299 283 H C 1.703 176.741 175.328 -0.484 0.000 1.099 283 H CA 2.215 58.024 56.048 -0.398 0.000 1.315 283 H CB -0.242 29.254 29.762 -0.444 0.000 1.380 283 H HN 0.335 nan 8.280 nan 0.000 0.513 284 F N 0.232 120.061 119.950 -0.202 0.000 2.075 284 F HA -0.225 4.283 4.527 -0.031 0.000 0.297 284 F C 2.855 178.540 175.800 -0.191 0.000 1.113 284 F CA 1.219 58.902 58.000 -0.528 0.000 1.218 284 F CB -0.920 37.489 39.000 -0.986 0.000 0.984 284 F HN 0.161 nan 8.300 nan 0.000 0.472 285 S N 0.329 116.063 115.700 0.057 0.000 2.368 285 S HA -0.181 4.268 4.470 -0.036 0.000 0.224 285 S C 1.832 176.455 174.600 0.039 0.000 1.029 285 S CA 1.042 59.284 58.200 0.071 0.000 0.988 285 S CB -0.648 62.580 63.200 0.048 0.000 0.838 285 S HN 0.372 nan 8.310 nan 0.000 0.462 286 K N 0.701 121.092 120.400 -0.015 0.000 2.209 286 K HA -0.028 4.270 4.320 -0.036 0.000 0.204 286 K C 2.225 178.786 176.600 -0.066 0.000 1.048 286 K CA 1.499 57.752 56.287 -0.056 0.000 0.940 286 K CB -0.448 31.989 32.500 -0.104 0.000 0.729 286 K HN 0.428 nan 8.250 nan 0.000 0.451 287 T N 1.294 115.831 114.554 -0.029 0.000 2.639 287 T HA -0.100 4.228 4.350 -0.036 0.000 0.261 287 T C 1.491 176.211 174.700 0.034 0.000 1.053 287 T CA 1.336 63.442 62.100 0.011 0.000 1.158 287 T CB -0.295 68.654 68.868 0.135 0.000 0.863 287 T HN 0.195 nan 8.240 nan 0.000 0.413 288 N N 1.271 120.045 118.700 0.123 0.000 2.069 288 N HA -0.146 4.572 4.740 -0.036 0.000 0.196 288 N C 1.846 177.364 175.510 0.014 0.000 1.024 288 N CA 1.376 54.474 53.050 0.079 0.000 0.869 288 N CB -0.500 38.070 38.487 0.138 0.000 1.035 288 N HN 0.546 nan 8.380 nan 0.000 0.434 289 E N 0.388 120.590 120.200 0.004 0.000 2.065 289 E HA -0.170 4.158 4.350 -0.036 0.000 0.201 289 E C 2.016 178.575 176.600 -0.070 0.000 1.016 289 E CA 1.066 57.449 56.400 -0.027 0.000 0.818 289 E CB -0.233 29.447 29.700 -0.032 0.000 0.749 289 E HN 0.320 nan 8.360 nan 0.000 0.453 290 L N 0.497 121.646 121.223 -0.123 0.000 2.201 290 L HA -0.148 4.171 4.340 -0.036 0.000 0.212 290 L C 2.354 179.120 176.870 -0.174 0.000 1.105 290 L CA 0.462 55.160 54.840 -0.236 0.000 0.775 290 L CB -0.191 41.607 42.059 -0.436 0.000 0.913 290 L HN 0.191 nan 8.230 nan 0.000 0.440 291 L N -0.984 120.182 121.223 -0.095 0.000 2.131 291 L HA -0.152 4.167 4.340 -0.036 0.000 0.206 291 L C 2.572 179.420 176.870 -0.037 0.000 1.087 291 L CA 1.058 55.866 54.840 -0.054 0.000 0.767 291 L CB -0.229 41.806 42.059 -0.040 0.000 0.917 291 L HN 0.319 nan 8.230 nan 0.000 0.441 292 Q N -0.148 119.633 119.800 -0.032 0.000 2.062 292 Q HA -0.151 4.167 4.340 -0.036 0.000 0.196 292 Q C 2.020 178.008 176.000 -0.020 0.000 0.967 292 Q CA 0.967 56.758 55.803 -0.020 0.000 0.832 292 Q CB 0.044 28.775 28.738 -0.012 0.000 0.899 292 Q HN 0.323 nan 8.270 nan 0.000 0.442 293 K N 0.315 120.698 120.400 -0.029 0.000 2.362 293 K HA -0.101 4.197 4.320 -0.036 0.000 0.202 293 K C 1.548 178.140 176.600 -0.014 0.000 1.045 293 K CA 0.916 57.189 56.287 -0.024 0.000 0.936 293 K CB -0.086 32.393 32.500 -0.035 0.000 0.747 293 K HN -0.029 nan 8.250 nan 0.000 0.467 294 S N -0.992 114.699 115.700 -0.015 0.000 2.575 294 S HA 0.206 4.654 4.470 -0.036 0.000 0.237 294 S C 1.036 175.635 174.600 -0.001 0.000 0.975 294 S CA 0.452 58.653 58.200 0.000 0.000 0.960 294 S CB 0.219 63.427 63.200 0.012 0.000 0.822 294 S HN 0.505 nan 8.310 nan 0.000 0.472 295 G N 1.620 110.417 108.800 -0.005 0.000 2.322 295 G HA2 -0.329 3.609 3.960 -0.036 0.000 0.264 295 G HA3 -0.329 3.609 3.960 -0.036 0.000 0.264 295 G C 0.257 175.153 174.900 -0.006 0.000 0.992 295 G CA 0.956 46.053 45.100 -0.005 0.000 0.624 295 G HN 0.576 nan 8.290 nan 0.000 0.543 296 K N 0.540 120.935 120.400 -0.007 0.000 2.230 296 K HA 0.379 4.678 4.320 -0.036 0.000 0.253 296 K C 0.714 177.303 176.600 -0.018 0.000 1.008 296 K CA -0.198 56.082 56.287 -0.011 0.000 0.910 296 K CB 0.496 32.989 32.500 -0.011 0.000 0.994 296 K HN 0.167 nan 8.250 nan 0.000 0.495 297 K N 2.778 123.164 120.400 -0.024 0.000 2.249 297 K HA 0.152 4.450 4.320 -0.036 0.000 0.280 297 K C -2.219 174.348 176.600 -0.054 0.000 1.033 297 K CA -1.846 54.422 56.287 -0.032 0.000 0.946 297 K CB 0.672 33.153 32.500 -0.031 0.000 1.005 297 K HN 0.332 nan 8.250 nan 0.000 0.469 298 P HA -0.006 nan 4.420 nan 0.000 0.268 298 P C -0.211 176.990 177.300 -0.165 0.000 1.205 298 P CA -0.185 62.872 63.100 -0.073 0.000 0.771 298 P CB 0.467 32.150 31.700 -0.028 0.000 0.858 299 I N 2.736 123.124 120.570 -0.304 0.000 2.598 299 I HA -0.016 4.132 4.170 -0.036 0.000 0.284 299 I C 0.960 176.678 176.117 -0.664 0.000 1.140 299 I CA 0.464 61.383 61.300 -0.635 0.000 1.420 299 I CB -0.532 36.714 38.000 -1.257 0.000 1.387 299 I HN 0.357 nan 8.210 nan 0.000 0.553 300 D N 6.501 126.650 120.400 -0.419 0.000 2.422 300 D HA 0.083 4.702 4.640 -0.036 0.000 0.227 300 D C 0.691 176.913 176.300 -0.129 0.000 1.190 300 D CA -0.295 53.594 54.000 -0.184 0.000 0.905 300 D CB 0.283 41.064 40.800 -0.031 0.000 1.034 300 D HN 0.353 nan 8.370 nan 0.000 0.507 301 W N 2.813 124.150 121.300 0.061 0.000 2.465 301 W HA 0.031 4.669 4.660 -0.037 0.000 0.268 301 W C 2.229 179.060 176.519 0.519 0.000 1.242 301 W CA -0.016 57.382 57.345 0.089 0.000 1.248 301 W CB 0.052 29.384 29.460 -0.213 0.000 1.118 301 W HN 0.362 nan 8.180 nan 0.000 0.587 302 K N 1.482 122.239 120.400 0.595 0.000 2.439 302 K HA -0.128 4.170 4.320 -0.036 0.000 0.197 302 K C 0.666 177.479 176.600 0.356 0.000 1.041 302 K CA 0.589 57.181 56.287 0.508 0.000 0.970 302 K CB -0.086 32.593 32.500 0.298 0.000 0.773 302 K HN 0.023 nan 8.250 nan 0.000 0.479 303 E N 1.785 122.192 120.200 0.345 0.000 1.999 303 E HA 0.059 4.387 4.350 -0.036 0.000 0.296 303 E C -0.855 175.916 176.600 0.285 0.000 1.187 303 E CA -0.190 56.360 56.400 0.250 0.000 1.229 303 E CB -0.065 29.744 29.700 0.182 0.000 1.131 303 E HN 0.230 nan 8.360 nan 0.000 0.478 304 L N 0.000 121.370 121.223 0.244 0.000 2.949 304 L HA 0.000 4.318 4.340 -0.036 0.000 0.249 304 L CA 0.000 54.961 54.840 0.202 0.000 0.813 304 L CB 0.000 42.158 42.059 0.166 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502