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 1ugh_1_E 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 0.000 176.137 176.300 -0.272 0.000 1.140 82 M CA 0.000 55.044 55.300 -0.427 0.000 0.988 82 M CB 0.000 32.048 32.600 -0.920 0.000 1.302 83 E N 3.688 123.720 120.200 -0.279 0.000 2.227 83 E HA 0.585 4.938 4.350 0.004 0.000 0.268 83 E C -0.712 175.746 176.600 -0.237 0.000 0.990 83 E CA -0.411 55.747 56.400 -0.405 0.000 0.856 83 E CB 0.694 29.929 29.700 -0.776 0.000 1.159 83 E HN 0.742 nan 8.360 nan 0.000 0.401 84 F N -0.972 119.054 119.950 0.127 0.000 3.080 84 F HA -0.164 4.365 4.527 0.003 0.000 0.292 84 F C -0.748 175.143 175.800 0.151 0.000 0.891 84 F CA 0.314 58.406 58.000 0.153 0.000 1.086 84 F CB -2.388 36.741 39.000 0.215 0.000 1.095 84 F HN 0.487 nan 8.300 nan 0.000 0.633 85 F N 0.547 120.511 119.950 0.024 0.000 2.579 85 F HA 0.668 5.197 4.527 0.004 0.000 0.325 85 F C 0.697 176.461 175.800 -0.060 0.000 1.162 85 F CA -1.037 56.873 58.000 -0.150 0.000 0.946 85 F CB 1.414 40.223 39.000 -0.318 0.000 1.211 85 F HN 0.134 nan 8.300 nan 0.000 0.447 86 G N 3.920 112.617 108.800 -0.171 0.000 2.265 86 G HA2 -0.009 3.954 3.960 0.004 0.000 0.240 86 G HA3 -0.009 3.954 3.960 0.004 0.000 0.240 86 G C 0.643 175.749 174.900 0.342 0.000 1.270 86 G CA -0.069 45.084 45.100 0.087 0.000 0.901 86 G HN 0.818 nan 8.290 nan 0.000 0.507 87 E N 1.053 121.409 120.200 0.260 0.000 2.110 87 E HA -0.173 4.179 4.350 0.004 0.000 0.193 87 E C 2.819 179.542 176.600 0.206 0.000 0.988 87 E CA 1.709 58.241 56.400 0.219 0.000 0.804 87 E CB 0.007 29.785 29.700 0.130 0.000 0.745 87 E HN 0.585 nan 8.360 nan 0.000 0.458 88 S N -1.242 114.576 115.700 0.197 0.000 2.406 88 S HA -0.128 4.344 4.470 0.004 0.000 0.228 88 S C 1.797 176.414 174.600 0.028 0.000 1.020 88 S CA 0.704 58.948 58.200 0.073 0.000 0.965 88 S CB -0.687 62.490 63.200 -0.037 0.000 0.798 88 S HN 0.354 nan 8.310 nan 0.000 0.488 89 W N 2.086 123.434 121.300 0.081 0.000 2.443 89 W HA 0.313 4.975 4.660 0.003 0.000 0.296 89 W C 2.632 179.323 176.519 0.286 0.000 1.202 89 W CA 0.462 57.862 57.345 0.091 0.000 1.312 89 W CB -0.301 29.138 29.460 -0.035 0.000 1.120 89 W HN 0.238 nan 8.180 nan 0.000 0.536 90 K N 1.317 122.112 120.400 0.658 0.000 2.063 90 K HA -0.229 4.093 4.320 0.004 0.000 0.208 90 K C 2.048 178.665 176.600 0.028 0.000 1.048 90 K CA 1.632 58.104 56.287 0.309 0.000 0.928 90 K CB -0.294 32.367 32.500 0.268 0.000 0.713 90 K HN -0.045 nan 8.250 nan 0.000 0.442 91 K N -0.653 119.751 120.400 0.006 0.000 2.442 91 K HA -0.153 4.169 4.320 0.004 0.000 0.198 91 K C 1.149 177.522 176.600 -0.378 0.000 1.044 91 K CA 1.176 57.357 56.287 -0.176 0.000 0.948 91 K CB 0.098 32.485 32.500 -0.189 0.000 0.762 91 K HN 0.393 nan 8.250 nan 0.000 0.472 92 H N -1.348 117.610 119.070 -0.187 0.000 2.855 92 H HA 0.118 4.677 4.556 0.003 0.000 0.259 92 H C 1.213 176.350 175.328 -0.317 0.000 0.972 92 H CA 0.343 56.204 56.048 -0.311 0.000 1.213 92 H CB 0.724 30.044 29.762 -0.737 0.000 1.451 92 H HN 0.106 nan 8.280 nan 0.000 0.484 93 L N 1.049 122.173 121.223 -0.164 0.000 2.693 93 L HA 0.067 4.409 4.340 0.004 0.000 0.235 93 L C 2.200 178.668 176.870 -0.671 0.000 1.127 93 L CA 0.189 54.895 54.840 -0.223 0.000 0.914 93 L CB 0.194 42.297 42.059 0.073 0.000 1.193 93 L HN 0.083 nan 8.230 nan 0.000 0.502 94 S N 0.327 115.622 115.700 -0.674 0.000 2.402 94 S HA -0.196 4.276 4.470 0.004 0.000 0.233 94 S C 2.045 176.217 174.600 -0.714 0.000 1.030 94 S CA 1.343 59.010 58.200 -0.889 0.000 1.003 94 S CB -0.988 61.987 63.200 -0.375 0.000 0.813 94 S HN 0.470 nan 8.310 nan 0.000 0.477 95 G N 1.267 109.821 108.800 -0.410 0.000 2.498 95 G HA2 -0.105 3.857 3.960 0.004 0.000 0.219 95 G HA3 -0.105 3.857 3.960 0.004 0.000 0.219 95 G C 1.420 176.185 174.900 -0.225 0.000 1.119 95 G CA 0.572 45.532 45.100 -0.234 0.000 0.766 95 G HN 0.481 nan 8.290 nan 0.000 0.552 96 E N 0.364 120.335 120.200 -0.381 0.000 2.230 96 E HA 0.023 4.375 4.350 0.004 0.000 0.192 96 E C 2.007 178.334 176.600 -0.455 0.000 0.987 96 E CA 0.134 56.410 56.400 -0.208 0.000 0.841 96 E CB -0.287 29.463 29.700 0.083 0.000 0.783 96 E HN 0.458 nan 8.360 nan 0.000 0.481 97 F N 0.460 119.995 119.950 -0.692 0.000 2.333 97 F HA 0.036 4.565 4.527 0.003 0.000 0.300 97 F C 2.250 177.872 175.800 -0.297 0.000 1.083 97 F CA 0.984 58.494 58.000 -0.816 0.000 1.395 97 F CB -1.118 37.528 39.000 -0.590 0.000 1.056 97 F HN 0.045 nan 8.300 nan 0.000 0.529 98 G N -0.421 108.355 108.800 -0.041 0.000 2.887 98 G HA2 -0.014 3.949 3.960 0.004 0.000 0.211 98 G HA3 -0.014 3.949 3.960 0.004 0.000 0.211 98 G C 0.681 175.593 174.900 0.019 0.000 1.152 98 G CA -0.299 44.802 45.100 0.002 0.000 0.769 98 G HN 0.145 nan 8.290 nan 0.000 0.541 99 K N 0.983 121.396 120.400 0.021 0.000 2.326 99 K HA 0.164 4.486 4.320 0.004 0.000 0.275 99 K C -1.689 174.945 176.600 0.056 0.000 1.018 99 K CA -1.449 54.892 56.287 0.090 0.000 0.962 99 K CB 1.436 34.081 32.500 0.242 0.000 0.953 99 K HN -0.140 nan 8.250 nan 0.000 0.475 100 P HA -0.231 nan 4.420 nan 0.000 0.216 100 P C 1.047 178.376 177.300 0.048 0.000 1.153 100 P CA 1.334 64.471 63.100 0.062 0.000 0.858 100 P CB -0.094 31.652 31.700 0.078 0.000 0.789 101 Y N -1.982 118.362 120.300 0.074 0.000 2.207 101 Y HA -0.194 4.357 4.550 0.002 0.000 0.287 101 Y C 2.037 177.956 175.900 0.031 0.000 1.156 101 Y CA 1.025 59.153 58.100 0.046 0.000 1.182 101 Y CB -1.548 36.958 38.460 0.076 0.000 0.979 101 Y HN -0.113 nan 8.280 nan 0.000 0.521 102 F N 0.648 119.994 119.950 -1.005 0.000 2.234 102 F HA -0.008 4.521 4.527 0.003 0.000 0.296 102 F C 2.070 177.616 175.800 -0.424 0.000 1.089 102 F CA 1.170 58.654 58.000 -0.859 0.000 1.343 102 F CB -0.230 38.294 39.000 -0.793 0.000 1.040 102 F HN 0.047 nan 8.300 nan 0.000 0.498 103 I N 0.079 120.577 120.570 -0.120 0.000 2.315 103 I HA -0.298 3.875 4.170 0.004 0.000 0.248 103 I C 2.162 178.182 176.117 -0.162 0.000 1.117 103 I CA 1.345 62.585 61.300 -0.100 0.000 1.404 103 I CB -0.482 37.502 38.000 -0.027 0.000 1.071 103 I HN 0.077 nan 8.210 nan 0.000 0.419 104 K N 0.421 120.732 120.400 -0.148 0.000 2.057 104 K HA -0.179 4.143 4.320 0.004 0.000 0.206 104 K C 2.096 178.589 176.600 -0.179 0.000 1.050 104 K CA 1.140 57.356 56.287 -0.120 0.000 0.935 104 K CB -0.281 32.174 32.500 -0.074 0.000 0.715 104 K HN 0.135 nan 8.250 nan 0.000 0.439 105 L N 1.069 122.094 121.223 -0.329 0.000 2.017 105 L HA -0.161 4.181 4.340 0.004 0.000 0.208 105 L C 2.034 178.640 176.870 -0.440 0.000 1.073 105 L CA 1.771 56.332 54.840 -0.465 0.000 0.745 105 L CB -0.367 41.219 42.059 -0.787 0.000 0.894 105 L HN 0.138 nan 8.230 nan 0.000 0.432 106 M N -0.384 118.895 119.600 -0.535 0.000 2.159 106 M HA -0.061 4.421 4.480 0.004 0.000 0.263 106 M C 2.291 178.472 176.300 -0.198 0.000 1.063 106 M CA 1.494 56.563 55.300 -0.385 0.000 1.110 106 M CB -2.108 30.275 32.600 -0.363 0.000 1.374 106 M HN 0.458 nan 8.290 nan 0.000 0.411 107 G N -0.218 108.491 108.800 -0.151 0.000 2.433 107 G HA2 -0.269 3.694 3.960 0.004 0.000 0.216 107 G HA3 -0.269 3.694 3.960 0.004 0.000 0.216 107 G C 1.466 176.328 174.900 -0.064 0.000 1.186 107 G CA 0.693 45.742 45.100 -0.084 0.000 0.779 107 G HN 0.431 nan 8.290 nan 0.000 0.543 108 F N 1.386 121.217 119.950 -0.197 0.000 2.095 108 F HA -0.126 4.404 4.527 0.005 0.000 0.298 108 F C 2.644 178.311 175.800 -0.222 0.000 1.104 108 F CA 1.785 59.662 58.000 -0.204 0.000 1.232 108 F CB -0.401 38.451 39.000 -0.246 0.000 0.987 108 F HN 0.013 nan 8.300 nan 0.000 0.475 109 V N 0.998 120.751 119.914 -0.267 0.000 2.261 109 V HA -0.326 3.796 4.120 0.004 0.000 0.246 109 V C 2.855 178.795 176.094 -0.257 0.000 1.047 109 V CA 2.009 64.127 62.300 -0.303 0.000 1.015 109 V CB -1.705 30.083 31.823 -0.058 0.000 0.642 109 V HN 0.529 nan 8.190 nan 0.000 0.446 110 A N -0.657 122.059 122.820 -0.173 0.000 1.948 110 A HA -0.324 3.999 4.320 0.004 0.000 0.220 110 A C 2.265 179.740 177.584 -0.180 0.000 1.177 110 A CA 2.300 54.257 52.037 -0.133 0.000 0.636 110 A CB -0.577 18.364 19.000 -0.098 0.000 0.815 110 A HN 0.664 nan 8.150 nan 0.000 0.449 111 E N -0.349 119.718 120.200 -0.222 0.000 2.017 111 E HA -0.218 4.134 4.350 0.004 0.000 0.193 111 E C 1.984 178.402 176.600 -0.304 0.000 0.997 111 E CA 1.343 57.608 56.400 -0.225 0.000 0.804 111 E CB -0.175 29.413 29.700 -0.186 0.000 0.757 111 E HN 0.688 nan 8.360 nan 0.000 0.448 112 E N 0.122 120.089 120.200 -0.388 0.000 2.160 112 E HA -0.174 4.178 4.350 0.004 0.000 0.195 112 E C 1.556 178.062 176.600 -0.156 0.000 0.991 112 E CA 0.661 56.886 56.400 -0.291 0.000 0.810 112 E CB -0.098 29.317 29.700 -0.474 0.000 0.742 112 E HN 0.225 nan 8.360 nan 0.000 0.466 113 R N 0.839 121.232 120.500 -0.179 0.000 2.526 113 R HA 0.005 4.347 4.340 0.004 0.000 0.223 113 R C 1.189 177.396 176.300 -0.155 0.000 1.250 113 R CA 0.393 56.422 56.100 -0.118 0.000 1.227 113 R CB 0.057 30.310 30.300 -0.078 0.000 1.109 113 R HN 0.078 nan 8.270 nan 0.000 0.499 114 K N -1.400 118.828 120.400 -0.286 0.000 2.493 114 K HA 0.140 4.462 4.320 0.004 0.000 0.201 114 K C 0.877 177.327 176.600 -0.251 0.000 1.355 114 K CA 0.046 56.111 56.287 -0.370 0.000 0.953 114 K CB 0.581 32.646 32.500 -0.724 0.000 1.316 114 K HN 0.189 nan 8.250 nan 0.000 0.522 115 H N -0.974 118.133 119.070 0.063 0.000 2.755 115 H HA 0.272 4.830 4.556 0.003 0.000 0.273 115 H C -0.527 174.791 175.328 -0.017 0.000 1.055 115 H CA 0.081 56.156 56.048 0.045 0.000 1.191 115 H CB 0.380 30.200 29.762 0.097 0.000 1.536 115 H HN 0.008 nan 8.280 nan 0.000 0.529 116 Y N 0.643 120.937 120.300 -0.010 0.000 2.534 116 Y HA 0.285 4.838 4.550 0.004 0.000 0.345 116 Y C 0.066 175.897 175.900 -0.116 0.000 1.031 116 Y CA -1.160 56.914 58.100 -0.044 0.000 1.022 116 Y CB 1.528 39.964 38.460 -0.039 0.000 1.292 116 Y HN -0.198 nan 8.280 nan 0.000 0.459 117 T N 2.217 116.756 114.554 -0.026 0.000 2.761 117 T HA 0.526 4.878 4.350 0.004 0.000 0.296 117 T C -0.437 174.048 174.700 -0.359 0.000 0.934 117 T CA -0.545 61.432 62.100 -0.206 0.000 1.091 117 T CB 0.336 69.036 68.868 -0.280 0.000 0.896 117 T HN 0.296 nan 8.240 nan 0.000 0.515 118 V N 3.931 123.649 119.914 -0.326 0.000 2.495 118 V HA 0.425 4.548 4.120 0.004 0.000 0.298 118 V C -1.053 174.872 176.094 -0.282 0.000 1.031 118 V CA -1.033 61.093 62.300 -0.290 0.000 0.871 118 V CB 1.103 32.894 31.823 -0.054 0.000 0.988 118 V HN 0.745 nan 8.190 nan 0.000 0.432 119 Y N 5.243 125.521 120.300 -0.037 0.000 2.387 119 Y HA 0.631 5.184 4.550 0.004 0.000 0.336 119 Y C -2.276 173.587 175.900 -0.061 0.000 1.067 119 Y CA -2.987 55.087 58.100 -0.044 0.000 1.114 119 Y CB 1.517 39.950 38.460 -0.044 0.000 1.208 119 Y HN 0.442 nan 8.280 nan 0.000 0.458 120 P HA 0.302 nan 4.420 nan 0.000 0.284 120 P C -2.672 174.654 177.300 0.043 0.000 1.287 120 P CA -1.953 61.197 63.100 0.084 0.000 0.824 120 P CB 0.416 32.091 31.700 -0.041 0.000 1.180 121 P HA 0.104 nan 4.420 nan 0.000 0.269 121 P C -2.048 175.225 177.300 -0.044 0.000 1.215 121 P CA -1.194 61.922 63.100 0.026 0.000 0.780 121 P CB -0.593 31.150 31.700 0.073 0.000 0.898 122 P HA -0.244 nan 4.420 nan 0.000 0.219 122 P C 1.457 178.749 177.300 -0.013 0.000 1.161 122 P CA 1.910 65.082 63.100 0.120 0.000 0.909 122 P CB -0.678 31.175 31.700 0.255 0.000 0.793 123 H N -1.099 117.670 119.070 -0.502 0.000 2.567 123 H HA 0.058 4.616 4.556 0.004 0.000 0.276 123 H C 0.649 175.744 175.328 -0.388 0.000 1.016 123 H CA 0.837 56.281 56.048 -1.006 0.000 1.186 123 H CB -0.599 28.503 29.762 -1.099 0.000 1.351 123 H HN 0.301 nan 8.280 nan 0.000 0.605 124 Q N 0.230 119.713 119.800 -0.528 0.000 2.084 124 Q HA 0.203 4.545 4.340 0.004 0.000 0.230 124 Q C 1.096 176.938 176.000 -0.264 0.000 0.806 124 Q CA -0.115 55.450 55.803 -0.397 0.000 1.083 124 Q CB 1.452 29.916 28.738 -0.456 0.000 1.208 124 Q HN 0.163 nan 8.270 nan 0.000 0.462 125 V N -0.368 119.377 119.914 -0.283 0.000 2.535 125 V HA -0.051 4.071 4.120 0.004 0.000 0.246 125 V C 0.625 176.377 176.094 -0.570 0.000 1.045 125 V CA 1.493 63.507 62.300 -0.476 0.000 1.058 125 V CB 0.023 31.437 31.823 -0.681 0.000 0.689 125 V HN 0.315 nan 8.190 nan 0.000 0.461 126 F N -0.382 119.476 119.950 -0.153 0.000 2.923 126 F HA 0.257 4.786 4.527 0.003 0.000 0.314 126 F C 1.737 177.055 175.800 -0.803 0.000 1.196 126 F CA -0.266 57.357 58.000 -0.629 0.000 1.320 126 F CB -0.747 37.880 39.000 -0.623 0.000 0.953 126 F HN -0.101 nan 8.300 nan 0.000 0.505 127 T N 0.330 114.701 114.554 -0.306 0.000 2.737 127 T HA -0.227 4.125 4.350 0.004 0.000 0.269 127 T C 1.989 176.539 174.700 -0.250 0.000 1.040 127 T CA 1.930 63.896 62.100 -0.224 0.000 1.142 127 T CB -0.274 68.504 68.868 -0.149 0.000 0.861 127 T HN 0.653 nan 8.240 nan 0.000 0.456 128 W N 2.333 123.474 121.300 -0.265 0.000 2.350 128 W HA -0.134 4.528 4.660 0.003 0.000 0.289 128 W C 2.023 178.167 176.519 -0.625 0.000 1.215 128 W CA 1.561 58.702 57.345 -0.341 0.000 1.236 128 W CB -1.941 27.330 29.460 -0.315 0.000 1.130 128 W HN 0.399 nan 8.180 nan 0.000 0.541 129 T N -0.926 112.836 114.554 -1.321 0.000 3.023 129 T HA -0.105 4.247 4.350 0.004 0.000 0.266 129 T C 1.627 175.852 174.700 -0.791 0.000 1.093 129 T CA 1.338 62.392 62.100 -1.743 0.000 1.129 129 T CB -0.409 67.260 68.868 -1.998 0.000 0.899 129 T HN 0.331 nan 8.240 nan 0.000 0.491 130 Q N -0.506 119.034 119.800 -0.435 0.000 2.408 130 Q HA 0.301 4.643 4.340 0.004 0.000 0.205 130 Q C 1.962 177.946 176.000 -0.027 0.000 0.919 130 Q CA 0.131 55.847 55.803 -0.144 0.000 0.932 130 Q CB 0.027 28.710 28.738 -0.091 0.000 1.058 130 Q HN 0.375 nan 8.270 nan 0.000 0.517 131 M N 0.026 119.608 119.600 -0.029 0.000 2.254 131 M HA 0.006 4.488 4.480 0.004 0.000 0.265 131 M C 1.100 177.476 176.300 0.127 0.000 1.066 131 M CA 0.627 55.963 55.300 0.061 0.000 1.123 131 M CB -0.377 32.267 32.600 0.074 0.000 1.388 131 M HN 0.309 nan 8.290 nan 0.000 0.425 132 C N -2.923 116.499 119.300 0.203 0.000 3.321 132 C HA 0.535 4.998 4.460 0.004 0.000 0.329 132 C C -0.417 174.834 174.990 0.434 0.000 1.394 132 C CA -1.806 57.370 59.018 0.263 0.000 1.291 132 C CB 1.255 29.137 27.740 0.238 0.000 1.606 132 C HN 0.360 nan 8.230 nan 0.000 0.463 133 D N 0.168 120.726 120.400 0.263 0.000 2.372 133 D HA 0.131 4.773 4.640 0.004 0.000 0.243 133 D C 0.971 177.225 176.300 -0.075 0.000 1.121 133 D CA 0.022 54.105 54.000 0.139 0.000 0.898 133 D CB 1.174 41.997 40.800 0.039 0.000 1.202 133 D HN 0.721 nan 8.370 nan 0.000 0.428 134 I N 2.752 122.893 120.570 -0.714 0.000 2.361 134 I HA -0.301 3.871 4.170 0.004 0.000 0.251 134 I C 1.829 177.677 176.117 -0.449 0.000 1.133 134 I CA 1.395 61.952 61.300 -1.238 0.000 1.413 134 I CB 0.149 37.099 38.000 -1.750 0.000 1.073 134 I HN 0.316 nan 8.210 nan 0.000 0.424 135 K N -0.539 119.714 120.400 -0.245 0.000 2.525 135 K HA 0.000 4.323 4.320 0.004 0.000 0.192 135 K C 0.809 177.391 176.600 -0.031 0.000 1.029 135 K CA 0.875 57.113 56.287 -0.081 0.000 1.029 135 K CB -0.256 32.219 32.500 -0.041 0.000 0.814 135 K HN 0.257 nan 8.250 nan 0.000 0.503 136 D N 0.555 120.945 120.400 -0.017 0.000 2.369 136 D HA 0.059 4.701 4.640 0.004 0.000 0.211 136 D C -0.464 175.863 176.300 0.045 0.000 1.077 136 D CA -0.096 53.919 54.000 0.025 0.000 0.842 136 D CB 0.459 41.288 40.800 0.048 0.000 0.947 136 D HN -0.039 nan 8.370 nan 0.000 0.509 137 V N 1.530 121.472 119.914 0.047 0.000 2.529 137 V HA 0.014 4.136 4.120 0.004 0.000 0.292 137 V C 1.350 177.446 176.094 0.004 0.000 1.028 137 V CA 0.663 63.004 62.300 0.067 0.000 1.074 137 V CB 1.405 33.290 31.823 0.103 0.000 0.958 137 V HN -0.024 nan 8.190 nan 0.000 0.481 138 K N 3.128 123.519 120.400 -0.015 0.000 2.462 138 K HA 0.324 4.646 4.320 0.004 0.000 0.201 138 K C -0.379 176.172 176.600 -0.081 0.000 1.268 138 K CA 0.205 56.469 56.287 -0.038 0.000 0.933 138 K CB 1.288 33.773 32.500 -0.026 0.000 1.162 138 K HN 0.480 nan 8.250 nan 0.000 0.527 139 V N 1.910 121.770 119.914 -0.091 0.000 2.735 139 V HA 0.377 4.499 4.120 0.004 0.000 0.310 139 V C -0.834 175.158 176.094 -0.170 0.000 1.061 139 V CA -0.961 61.270 62.300 -0.116 0.000 0.913 139 V CB 2.301 34.122 31.823 -0.004 0.000 1.005 139 V HN -0.206 nan 8.190 nan 0.000 0.428 140 V N 5.365 125.091 119.914 -0.314 0.000 2.483 140 V HA 0.550 4.672 4.120 0.004 0.000 0.297 140 V C -0.496 175.492 176.094 -0.177 0.000 1.027 140 V CA -0.343 61.779 62.300 -0.297 0.000 0.855 140 V CB 1.761 33.206 31.823 -0.629 0.000 0.995 140 V HN 0.694 nan 8.190 nan 0.000 0.424 141 I N 5.802 126.316 120.570 -0.095 0.000 2.389 141 I HA 0.461 4.634 4.170 0.004 0.000 0.288 141 I C -0.626 175.455 176.117 -0.060 0.000 0.999 141 I CA -0.435 60.782 61.300 -0.139 0.000 1.129 141 I CB 1.738 39.704 38.000 -0.057 0.000 1.288 141 I HN 0.353 nan 8.210 nan 0.000 0.444 142 L N 5.799 126.982 121.223 -0.067 0.000 2.295 142 L HA 0.687 5.030 4.340 0.004 0.000 0.285 142 L C 0.673 177.547 176.870 0.007 0.000 1.035 142 L CA -0.264 54.564 54.840 -0.021 0.000 0.806 142 L CB 1.518 43.589 42.059 0.019 0.000 1.214 142 L HN 0.693 nan 8.230 nan 0.000 0.426 143 G N 1.571 110.322 108.800 -0.082 0.000 3.107 143 G HA2 0.570 4.532 3.960 0.004 0.000 0.232 143 G HA3 0.570 4.532 3.960 0.004 0.000 0.232 143 G C -0.530 174.290 174.900 -0.132 0.000 1.339 143 G CA -0.198 44.777 45.100 -0.208 0.000 1.033 143 G HN 0.594 nan 8.290 nan 0.000 0.567 144 Q N -1.102 118.526 119.800 -0.286 0.000 3.068 144 Q HA 0.238 4.580 4.340 0.004 0.000 0.219 144 Q C -0.386 175.436 176.000 -0.298 0.000 1.163 144 Q CA -0.456 55.137 55.803 -0.351 0.000 0.316 144 Q CB 0.282 28.701 28.738 -0.531 0.000 5.753 144 Q HN 0.668 nan 8.270 nan 0.000 0.323 145 D N 0.750 120.963 120.400 -0.312 0.000 2.385 145 D HA 0.359 5.001 4.640 0.004 0.000 0.254 145 D C -2.523 173.588 176.300 -0.315 0.000 1.053 145 D CA -1.765 52.090 54.000 -0.242 0.000 0.992 145 D CB 0.610 41.325 40.800 -0.141 0.000 1.145 145 D HN -0.075 nan 8.370 nan 0.000 0.523 146 P HA 0.119 nan 4.420 nan 0.000 0.274 146 P C -0.755 176.386 177.300 -0.264 0.000 1.246 146 P CA -0.212 62.727 63.100 -0.269 0.000 0.795 146 P CB 0.063 31.684 31.700 -0.132 0.000 1.006 147 Y N 0.525 120.717 120.300 -0.180 0.000 2.569 147 Y HA 0.049 4.602 4.550 0.004 0.000 0.332 147 Y C 1.651 177.429 175.900 -0.204 0.000 1.120 147 Y CA 0.561 58.499 58.100 -0.269 0.000 1.416 147 Y CB -0.408 37.907 38.460 -0.241 0.000 1.210 147 Y HN 0.462 nan 8.280 nan 0.000 0.528 148 H N 0.209 119.346 119.070 0.112 0.000 2.770 148 H HA 0.484 5.042 4.556 0.004 0.000 0.315 148 H C 0.319 175.683 175.328 0.060 0.000 1.127 148 H CA -0.555 55.572 56.048 0.132 0.000 1.155 148 H CB -0.321 29.492 29.762 0.085 0.000 1.397 148 H HN 0.585 nan 8.280 nan 0.000 0.538 149 G N 0.353 109.118 108.800 -0.059 0.000 2.612 149 G HA2 0.425 4.387 3.960 0.004 0.000 0.298 149 G HA3 0.425 4.387 3.960 0.004 0.000 0.298 149 G C -3.090 171.479 174.900 -0.551 0.000 1.336 149 G CA -2.307 42.712 45.100 -0.136 0.000 0.953 149 G HN 0.053 nan 8.290 nan 0.000 0.482 150 P HA 0.046 nan 4.420 nan 0.000 0.265 150 P C -0.044 177.093 177.300 -0.271 0.000 1.193 150 P CA 0.319 63.231 63.100 -0.313 0.000 0.765 150 P CB 0.846 32.552 31.700 0.009 0.000 0.823 151 N N -0.012 118.531 118.700 -0.262 0.000 2.936 151 N HA -0.185 4.558 4.740 0.004 0.000 0.236 151 N C 0.921 176.308 175.510 -0.205 0.000 0.930 151 N CA 1.658 54.599 53.050 -0.182 0.000 0.966 151 N CB -1.530 36.885 38.487 -0.121 0.000 1.090 151 N HN 0.576 nan 8.380 nan 0.000 0.592 152 Q N -0.012 119.627 119.800 -0.268 0.000 1.962 152 Q HA 0.421 4.763 4.340 0.004 0.000 0.204 152 Q C 0.734 176.698 176.000 -0.060 0.000 0.979 152 Q CA 0.713 56.382 55.803 -0.224 0.000 0.847 152 Q CB 0.002 28.552 28.738 -0.314 0.000 0.906 152 Q HN 0.365 nan 8.270 nan 0.000 0.458 153 A N 1.637 124.456 122.820 -0.002 0.000 2.546 153 A HA 0.001 4.323 4.320 0.004 0.000 0.243 153 A C -0.176 177.469 177.584 0.102 0.000 1.063 153 A CA 0.723 52.826 52.037 0.109 0.000 0.757 153 A CB -0.471 18.551 19.000 0.038 0.000 0.991 153 A HN 0.722 nan 8.150 nan 0.000 0.503 154 H N -0.011 119.031 119.070 -0.047 0.000 2.904 154 H HA 0.479 5.037 4.556 0.004 0.000 0.242 154 H C 0.690 175.970 175.328 -0.080 0.000 1.193 154 H CA 0.145 56.140 56.048 -0.089 0.000 0.946 154 H CB -0.173 29.537 29.762 -0.086 0.000 2.135 154 H HN 1.518 nan 8.280 nan 0.000 0.652 155 G N 0.760 109.443 108.800 -0.195 0.000 2.141 155 G HA2 -0.227 3.735 3.960 0.004 0.000 0.242 155 G HA3 -0.227 3.735 3.960 0.004 0.000 0.242 155 G C -0.394 174.427 174.900 -0.131 0.000 0.982 155 G CA 0.208 45.211 45.100 -0.162 0.000 0.662 155 G HN 0.414 nan 8.290 nan 0.000 0.527 156 L N 0.327 121.393 121.223 -0.261 0.000 2.431 156 L HA 0.518 4.861 4.340 0.004 0.000 0.266 156 L C 1.283 178.083 176.870 -0.117 0.000 0.978 156 L CA -1.090 53.653 54.840 -0.163 0.000 0.822 156 L CB 2.074 44.011 42.059 -0.204 0.000 1.310 156 L HN 0.479 nan 8.230 nan 0.000 0.409 157 C N 0.356 119.594 119.300 -0.103 0.000 2.652 157 C HA 0.455 4.918 4.460 0.004 0.000 0.412 157 C C 1.354 176.366 174.990 0.036 0.000 1.294 157 C CA -0.208 58.696 59.018 -0.191 0.000 2.127 157 C CB -0.240 27.338 27.740 -0.271 0.000 2.691 157 C HN 0.908 nan 8.230 nan 0.000 0.615 158 F N 0.370 120.332 119.950 0.020 0.000 2.631 158 F HA -0.212 4.318 4.527 0.005 0.000 0.563 158 F C 1.527 177.472 175.800 0.241 0.000 0.513 158 F CA 1.758 59.850 58.000 0.154 0.000 0.871 158 F CB -1.889 37.196 39.000 0.141 0.000 1.668 158 F HN 0.929 nan 8.300 nan 0.000 0.260 159 S N 0.503 116.414 115.700 0.350 0.000 2.565 159 S HA 0.601 5.074 4.470 0.004 0.000 0.276 159 S C -0.323 174.477 174.600 0.332 0.000 1.326 159 S CA 0.097 58.468 58.200 0.286 0.000 1.045 159 S CB 0.956 64.309 63.200 0.256 0.000 0.918 159 S HN 0.626 nan 8.310 nan 0.000 0.505 160 V N 4.163 124.178 119.914 0.169 0.000 2.588 160 V HA 0.589 4.711 4.120 0.004 0.000 0.304 160 V C -0.376 175.674 176.094 -0.074 0.000 1.042 160 V CA -1.148 61.155 62.300 0.005 0.000 0.877 160 V CB 1.223 32.927 31.823 -0.198 0.000 0.996 160 V HN 0.959 nan 8.190 nan 0.000 0.425 161 Q N 2.629 122.276 119.800 -0.255 0.000 2.373 161 Q HA 0.535 4.878 4.340 0.004 0.000 0.255 161 Q C -0.239 175.639 176.000 -0.203 0.000 0.980 161 Q CA -0.732 54.834 55.803 -0.395 0.000 0.882 161 Q CB 1.002 29.398 28.738 -0.569 0.000 1.249 161 Q HN 0.708 nan 8.270 nan 0.000 0.438 162 R N 2.020 122.413 120.500 -0.180 0.000 2.697 162 R HA 0.004 4.347 4.340 0.004 0.000 0.265 162 R C -1.400 174.836 176.300 -0.108 0.000 1.009 162 R CA -0.357 55.671 56.100 -0.119 0.000 1.099 162 R CB 0.096 30.307 30.300 -0.149 0.000 0.965 162 R HN 0.635 nan 8.270 nan 0.000 0.428 163 P HA 0.055 nan 4.420 nan 0.000 0.261 163 P C -0.658 176.620 177.300 -0.038 0.000 1.352 163 P CA 0.027 63.099 63.100 -0.046 0.000 0.891 163 P CB 0.482 32.159 31.700 -0.039 0.000 1.383 164 V N 4.861 124.737 119.914 -0.064 0.000 2.509 164 V HA 0.031 4.153 4.120 0.004 0.000 0.297 164 V C -1.500 174.569 176.094 -0.042 0.000 1.014 164 V CA -0.799 61.456 62.300 -0.075 0.000 1.127 164 V CB -0.415 31.329 31.823 -0.131 0.000 0.925 164 V HN 0.232 nan 8.190 nan 0.000 0.480 165 P HA 0.210 nan 4.420 nan 0.000 0.272 165 P C -2.721 174.577 177.300 -0.003 0.000 1.223 165 P CA -1.628 61.480 63.100 0.013 0.000 0.784 165 P CB 0.032 31.737 31.700 0.009 0.000 0.923 166 P HA 0.183 nan 4.420 nan 0.000 0.263 166 P C -2.245 175.043 177.300 -0.020 0.000 1.195 166 P CA -0.501 62.612 63.100 0.022 0.000 0.762 166 P CB -0.919 30.855 31.700 0.124 0.000 0.799 167 P HA 0.092 nan 4.420 nan 0.000 0.272 167 P C -1.773 175.529 177.300 0.004 0.000 1.230 167 P CA -1.209 61.858 63.100 -0.055 0.000 0.788 167 P CB -0.348 31.298 31.700 -0.091 0.000 0.949 168 P HA -0.284 nan 4.420 nan 0.000 0.218 168 P C 1.460 178.748 177.300 -0.019 0.000 1.165 168 P CA 2.041 65.153 63.100 0.020 0.000 0.922 168 P CB -0.267 31.453 31.700 0.034 0.000 0.794 169 S N -1.115 114.593 115.700 0.014 0.000 2.365 169 S HA -0.183 4.289 4.470 0.004 0.000 0.225 169 S C 1.787 176.259 174.600 -0.213 0.000 1.039 169 S CA 1.272 59.431 58.200 -0.068 0.000 1.033 169 S CB -1.162 62.148 63.200 0.183 0.000 0.887 169 S HN 0.045 nan 8.310 nan 0.000 0.447 170 L N 2.067 123.216 121.223 -0.123 0.000 2.083 170 L HA -0.022 4.321 4.340 0.004 0.000 0.209 170 L C 2.168 178.767 176.870 -0.451 0.000 1.083 170 L CA 1.744 56.383 54.840 -0.335 0.000 0.752 170 L CB -0.703 41.192 42.059 -0.274 0.000 0.899 170 L HN 0.160 nan 8.230 nan 0.000 0.433 171 E N -0.336 119.751 120.200 -0.188 0.000 2.153 171 E HA -0.176 4.176 4.350 0.004 0.000 0.194 171 E C 1.796 178.414 176.600 0.030 0.000 0.988 171 E CA 0.873 57.269 56.400 -0.007 0.000 0.811 171 E CB -0.180 29.580 29.700 0.100 0.000 0.746 171 E HN 0.571 nan 8.360 nan 0.000 0.466 172 N N 0.552 119.213 118.700 -0.065 0.000 2.300 172 N HA -0.014 4.728 4.740 0.004 0.000 0.179 172 N C 1.947 177.495 175.510 0.063 0.000 1.016 172 N CA 0.431 53.478 53.050 -0.004 0.000 0.876 172 N CB -0.102 38.199 38.487 -0.310 0.000 0.979 172 N HN 0.202 nan 8.380 nan 0.000 0.432 173 I N -0.127 120.343 120.570 -0.167 0.000 2.252 173 I HA -0.262 3.910 4.170 0.004 0.000 0.245 173 I C 1.585 177.658 176.117 -0.072 0.000 1.102 173 I CA 0.927 62.183 61.300 -0.073 0.000 1.385 173 I CB -0.198 37.630 38.000 -0.287 0.000 1.064 173 I HN 0.063 nan 8.210 nan 0.000 0.414 174 Y N 1.065 121.282 120.300 -0.138 0.000 2.242 174 Y HA -0.242 4.311 4.550 0.004 0.000 0.291 174 Y C 2.559 178.402 175.900 -0.094 0.000 1.137 174 Y CA 1.113 59.109 58.100 -0.174 0.000 1.181 174 Y CB -0.831 37.503 38.460 -0.210 0.000 0.989 174 Y HN 0.096 nan 8.280 nan 0.000 0.527 175 K N 0.511 121.024 120.400 0.188 0.000 2.057 175 K HA -0.209 4.113 4.320 0.004 0.000 0.207 175 K C 2.090 178.724 176.600 0.057 0.000 1.049 175 K CA 1.640 58.015 56.287 0.148 0.000 0.931 175 K CB -0.062 32.569 32.500 0.218 0.000 0.714 175 K HN 0.098 nan 8.250 nan 0.000 0.440 176 E N 0.559 120.825 120.200 0.111 0.000 2.047 176 E HA -0.125 4.228 4.350 0.004 0.000 0.191 176 E C 1.856 178.340 176.600 -0.194 0.000 0.987 176 E CA 1.441 57.828 56.400 -0.021 0.000 0.799 176 E CB -0.364 29.271 29.700 -0.110 0.000 0.752 176 E HN 0.358 nan 8.360 nan 0.000 0.449 177 L N 0.775 121.735 121.223 -0.439 0.000 2.079 177 L HA -0.218 4.125 4.340 0.004 0.000 0.210 177 L C 2.574 179.157 176.870 -0.479 0.000 1.081 177 L CA 1.610 55.967 54.840 -0.804 0.000 0.752 177 L CB -0.597 40.495 42.059 -1.613 0.000 0.896 177 L HN 0.279 nan 8.230 nan 0.000 0.433 178 S N -1.543 114.039 115.700 -0.197 0.000 2.419 178 S HA -0.173 4.300 4.470 0.004 0.000 0.235 178 S C 1.720 176.349 174.600 0.048 0.000 1.019 178 S CA 1.551 59.830 58.200 0.131 0.000 0.982 178 S CB -0.632 62.683 63.200 0.191 0.000 0.789 178 S HN 0.592 nan 8.310 nan 0.000 0.490 179 T N -3.085 111.449 114.554 -0.033 0.000 3.010 179 T HA 0.262 4.614 4.350 0.004 0.000 0.257 179 T C 1.117 175.794 174.700 -0.038 0.000 1.020 179 T CA 0.392 62.473 62.100 -0.032 0.000 0.938 179 T CB 0.139 68.970 68.868 -0.061 0.000 1.049 179 T HN 0.309 nan 8.240 nan 0.000 0.522 180 D N 0.936 121.295 120.400 -0.067 0.000 2.269 180 D HA 0.110 4.752 4.640 0.004 0.000 0.220 180 D C 0.266 176.557 176.300 -0.015 0.000 0.962 180 D CA 0.240 54.209 54.000 -0.052 0.000 0.884 180 D CB 0.140 40.901 40.800 -0.065 0.000 1.023 180 D HN 0.235 nan 8.370 nan 0.000 0.484 181 I N 2.319 122.875 120.570 -0.024 0.000 2.312 181 I HA 0.119 4.291 4.170 0.004 0.000 0.290 181 I C 1.367 177.559 176.117 0.125 0.000 1.008 181 I CA -0.257 61.086 61.300 0.072 0.000 1.226 181 I CB 1.028 39.092 38.000 0.106 0.000 1.371 181 I HN 0.145 nan 8.210 nan 0.000 0.468 182 E N 5.394 125.658 120.200 0.106 0.000 2.049 182 E HA -0.279 4.073 4.350 0.004 0.000 0.198 182 E C 0.715 177.381 176.600 0.110 0.000 1.007 182 E CA 2.071 58.526 56.400 0.092 0.000 0.809 182 E CB -0.148 29.592 29.700 0.068 0.000 0.749 182 E HN 0.654 nan 8.360 nan 0.000 0.450 183 D N -0.141 120.335 120.400 0.127 0.000 2.352 183 D HA -0.017 4.625 4.640 0.004 0.000 0.236 183 D C -0.459 175.922 176.300 0.134 0.000 1.148 183 D CA -0.472 53.592 54.000 0.106 0.000 0.844 183 D CB -0.691 40.161 40.800 0.086 0.000 0.933 183 D HN 0.233 nan 8.370 nan 0.000 0.507 184 F N 1.066 121.039 119.950 0.039 0.000 2.399 184 F HA 0.414 4.943 4.527 0.004 0.000 0.342 184 F C -0.424 175.376 175.800 -0.001 0.000 1.106 184 F CA -0.760 57.259 58.000 0.031 0.000 1.196 184 F CB 1.423 40.433 39.000 0.017 0.000 1.163 184 F HN -0.138 nan 8.300 nan 0.000 0.547 185 V N 6.405 125.711 119.914 -1.013 0.000 2.668 185 V HA 0.254 4.376 4.120 0.004 0.000 0.304 185 V C -1.038 174.470 176.094 -0.976 0.000 1.071 185 V CA -0.719 61.178 62.300 -0.671 0.000 0.894 185 V CB 1.084 32.704 31.823 -0.337 0.000 1.008 185 V HN 0.864 nan 8.190 nan 0.000 0.425 186 H N 9.425 128.123 119.070 -0.621 0.000 3.187 186 H HA 0.179 4.737 4.556 0.004 0.000 0.286 186 H C -1.698 173.301 175.328 -0.548 0.000 0.944 186 H CA -0.566 55.151 56.048 -0.553 0.000 1.429 186 H CB 1.570 31.183 29.762 -0.249 0.000 1.483 186 H HN 0.613 nan 8.280 nan 0.000 0.555 187 P HA 0.042 nan 4.420 nan 0.000 0.252 187 P C 1.065 178.282 177.300 -0.139 0.000 1.265 187 P CA 0.987 63.885 63.100 -0.337 0.000 0.775 187 P CB 0.178 31.495 31.700 -0.639 0.000 1.128 188 G N 0.902 109.750 108.800 0.081 0.000 2.855 188 G HA2 -0.307 3.655 3.960 0.004 0.000 0.231 188 G HA3 -0.307 3.655 3.960 0.004 0.000 0.231 188 G C 0.568 175.553 174.900 0.141 0.000 1.242 188 G CA 0.710 45.802 45.100 -0.013 0.000 0.789 188 G HN 0.710 nan 8.290 nan 0.000 0.517 189 H N 0.043 119.177 119.070 0.107 0.000 2.497 189 H HA 0.625 5.184 4.556 0.004 0.000 0.331 189 H C 1.226 176.673 175.328 0.199 0.000 1.457 189 H CA 0.082 56.193 56.048 0.105 0.000 1.459 189 H CB 1.218 30.996 29.762 0.026 0.000 1.728 189 H HN 0.613 nan 8.280 nan 0.000 0.691 190 G N -0.398 108.579 108.800 0.295 0.000 3.596 190 G HA2 -0.017 3.945 3.960 0.004 0.000 0.274 190 G HA3 -0.017 3.945 3.960 0.004 0.000 0.274 190 G C -0.402 174.613 174.900 0.192 0.000 1.007 190 G CA -0.128 45.090 45.100 0.197 0.000 0.825 190 G HN 0.666 nan 8.290 nan 0.000 0.508 191 D N 1.029 121.664 120.400 0.392 0.000 2.336 191 D HA 0.190 4.832 4.640 0.004 0.000 0.249 191 D C 1.228 177.632 176.300 0.173 0.000 1.213 191 D CA -0.347 53.798 54.000 0.242 0.000 0.870 191 D CB 0.761 41.593 40.800 0.054 0.000 1.076 191 D HN 0.043 nan 8.370 nan 0.000 0.483 192 L N 2.939 124.204 121.223 0.070 0.000 2.653 192 L HA 0.074 4.417 4.340 0.004 0.000 0.232 192 L C 1.858 178.744 176.870 0.027 0.000 1.169 192 L CA -0.161 54.589 54.840 -0.150 0.000 0.951 192 L CB -0.132 41.815 42.059 -0.187 0.000 1.181 192 L HN 0.301 nan 8.230 nan 0.000 0.460 193 S N 0.733 116.505 115.700 0.120 0.000 2.440 193 S HA -0.140 4.333 4.470 0.004 0.000 0.238 193 S C 2.137 176.830 174.600 0.155 0.000 1.010 193 S CA 1.309 59.597 58.200 0.147 0.000 0.972 193 S CB -0.211 63.074 63.200 0.142 0.000 0.774 193 S HN 0.675 nan 8.310 nan 0.000 0.501 194 G N 0.132 109.017 108.800 0.140 0.000 2.432 194 G HA2 -0.169 3.793 3.960 0.004 0.000 0.219 194 G HA3 -0.169 3.793 3.960 0.004 0.000 0.219 194 G C 0.945 176.052 174.900 0.346 0.000 1.135 194 G CA 0.522 45.743 45.100 0.201 0.000 0.767 194 G HN 0.475 nan 8.290 nan 0.000 0.550 195 W N 0.787 122.175 121.300 0.146 0.000 2.443 195 W HA 0.331 4.993 4.660 0.003 0.000 0.296 195 W C 2.852 179.422 176.519 0.085 0.000 1.202 195 W CA 0.171 57.581 57.345 0.109 0.000 1.312 195 W CB -1.131 28.459 29.460 0.217 0.000 1.120 195 W HN 0.273 nan 8.180 nan 0.000 0.536 196 A N 0.789 123.823 122.820 0.356 0.000 1.917 196 A HA -0.240 4.082 4.320 0.004 0.000 0.219 196 A C 1.993 179.688 177.584 0.185 0.000 1.182 196 A CA 2.066 54.246 52.037 0.238 0.000 0.633 196 A CB -0.733 18.379 19.000 0.186 0.000 0.819 196 A HN 0.302 nan 8.150 nan 0.000 0.448 197 K N -0.568 119.933 120.400 0.168 0.000 2.283 197 K HA -0.100 4.222 4.320 0.004 0.000 0.202 197 K C 1.763 178.429 176.600 0.109 0.000 1.048 197 K CA 1.236 57.602 56.287 0.130 0.000 0.948 197 K CB -0.094 32.475 32.500 0.115 0.000 0.742 197 K HN 0.643 nan 8.250 nan 0.000 0.458 198 Q N -0.589 119.273 119.800 0.104 0.000 2.403 198 Q HA 0.060 4.402 4.340 0.004 0.000 0.203 198 Q C 0.607 176.620 176.000 0.023 0.000 0.932 198 Q CA 0.479 56.305 55.803 0.039 0.000 0.945 198 Q CB 0.854 29.580 28.738 -0.021 0.000 1.045 198 Q HN 0.481 nan 8.270 nan 0.000 0.511 199 G N 0.423 109.268 108.800 0.075 0.000 2.138 199 G HA2 -0.193 3.769 3.960 0.004 0.000 0.193 199 G HA3 -0.193 3.769 3.960 0.004 0.000 0.193 199 G C -0.103 174.838 174.900 0.068 0.000 0.998 199 G CA -0.372 44.775 45.100 0.079 0.000 0.668 199 G HN 0.173 nan 8.290 nan 0.000 0.516 200 V N 1.787 121.755 119.914 0.090 0.000 2.320 200 V HA 0.516 4.638 4.120 0.004 0.000 0.265 200 V C 0.636 176.830 176.094 0.167 0.000 1.048 200 V CA -0.628 61.737 62.300 0.107 0.000 0.865 200 V CB 1.192 33.103 31.823 0.146 0.000 1.043 200 V HN 0.463 nan 8.190 nan 0.000 0.474 201 L N 7.316 128.611 121.223 0.120 0.000 2.369 201 L HA 0.356 4.699 4.340 0.004 0.000 0.279 201 L C -0.185 176.726 176.870 0.068 0.000 1.108 201 L CA 0.547 55.459 54.840 0.119 0.000 0.852 201 L CB 0.351 42.484 42.059 0.123 0.000 1.169 201 L HN 0.522 nan 8.230 nan 0.000 0.452 202 L N 6.950 128.222 121.223 0.081 0.000 2.353 202 L HA 0.353 4.695 4.340 0.004 0.000 0.269 202 L C -0.634 176.166 176.870 -0.116 0.000 1.085 202 L CA -0.380 54.500 54.840 0.066 0.000 0.938 202 L CB 0.817 42.976 42.059 0.167 0.000 1.312 202 L HN 0.523 nan 8.230 nan 0.000 0.429 203 L N 3.054 124.152 121.223 -0.208 0.000 2.282 203 L HA 0.495 4.837 4.340 0.004 0.000 0.288 203 L C -0.129 176.552 176.870 -0.315 0.000 1.033 203 L CA 0.039 54.622 54.840 -0.429 0.000 0.807 203 L CB 1.021 42.781 42.059 -0.499 0.000 1.209 203 L HN 0.347 nan 8.230 nan 0.000 0.423 204 N N 2.863 121.345 118.700 -0.362 0.000 2.508 204 N HA 0.388 5.130 4.740 0.004 0.000 0.285 204 N C 0.554 175.953 175.510 -0.186 0.000 1.144 204 N CA 0.403 53.294 53.050 -0.266 0.000 0.978 204 N CB 2.030 40.339 38.487 -0.297 0.000 1.180 204 N HN 0.817 nan 8.380 nan 0.000 0.484 205 A N 1.600 124.384 122.820 -0.060 0.000 1.929 205 A HA 0.049 4.372 4.320 0.004 0.000 0.216 205 A C 0.601 178.239 177.584 0.090 0.000 1.176 205 A CA 0.984 53.068 52.037 0.078 0.000 0.628 205 A CB 0.151 19.322 19.000 0.285 0.000 0.816 205 A HN 0.394 nan 8.150 nan 0.000 0.444 206 V N 0.865 120.769 119.914 -0.017 0.000 2.409 206 V HA 0.261 4.383 4.120 0.004 0.000 0.291 206 V C 0.612 176.490 176.094 -0.361 0.000 1.020 206 V CA -0.351 61.922 62.300 -0.044 0.000 0.848 206 V CB 1.525 33.382 31.823 0.056 0.000 0.990 206 V HN 0.444 nan 8.190 nan 0.000 0.430 207 L N 3.822 124.482 121.223 -0.938 0.000 2.591 207 L HA 0.201 4.543 4.340 0.004 0.000 0.228 207 L C 0.833 177.328 176.870 -0.625 0.000 1.133 207 L CA 0.442 54.714 54.840 -0.946 0.000 0.880 207 L CB -0.262 41.000 42.059 -1.329 0.000 1.033 207 L HN 0.877 nan 8.230 nan 0.000 0.450 208 T N -3.583 110.764 114.554 -0.345 0.000 2.843 208 T HA 0.665 5.017 4.350 0.004 0.000 0.302 208 T C -0.915 173.833 174.700 0.080 0.000 1.232 208 T CA -0.737 61.376 62.100 0.021 0.000 1.009 208 T CB 2.784 71.839 68.868 0.310 0.000 1.254 208 T HN -0.218 nan 8.240 nan 0.000 0.504 209 V N 0.993 120.868 119.914 -0.066 0.000 3.120 209 V HA 0.705 4.827 4.120 0.004 0.000 0.303 209 V C -1.363 174.489 176.094 -0.404 0.000 1.238 209 V CA -1.204 60.926 62.300 -0.284 0.000 1.008 209 V CB 2.337 34.131 31.823 -0.048 0.000 1.064 209 V HN 1.242 nan 8.190 nan 0.000 0.434 210 R N 5.006 125.182 120.500 -0.541 0.000 2.221 210 R HA 0.754 5.096 4.340 0.004 0.000 0.327 210 R C 0.137 176.351 176.300 -0.142 0.000 1.033 210 R CA 0.218 56.135 56.100 -0.306 0.000 0.887 210 R CB 1.258 31.439 30.300 -0.198 0.000 1.057 210 R HN 1.238 nan 8.270 nan 0.000 0.455 211 A N 4.193 126.847 122.820 -0.276 0.000 2.568 211 A HA -0.140 4.182 4.320 0.004 0.000 0.273 211 A C 0.225 177.714 177.584 -0.157 0.000 0.978 211 A CA 0.931 52.811 52.037 -0.261 0.000 0.946 211 A CB -0.777 17.925 19.000 -0.497 0.000 0.842 211 A HN 1.083 nan 8.150 nan 0.000 0.484 212 H N -0.175 118.974 119.070 0.132 0.000 3.628 212 H HA -0.131 4.427 4.556 0.003 0.000 0.173 212 H C -0.112 175.035 175.328 -0.302 0.000 0.941 212 H CA 1.517 57.515 56.048 -0.084 0.000 1.224 212 H CB -1.533 28.225 29.762 -0.006 0.000 0.992 212 H HN 0.929 nan 8.280 nan 0.000 0.383 213 Q N 0.528 120.240 119.800 -0.146 0.000 2.454 213 Q HA 0.679 5.021 4.340 0.004 0.000 0.255 213 Q C 0.037 175.964 176.000 -0.123 0.000 1.034 213 Q CA 0.011 55.733 55.803 -0.135 0.000 0.736 213 Q CB 2.037 30.771 28.738 -0.006 0.000 1.210 213 Q HN 0.390 nan 8.270 nan 0.000 0.500 214 A N 2.477 125.198 122.820 -0.165 0.000 2.462 214 A HA 0.119 4.442 4.320 0.004 0.000 0.243 214 A C 0.678 178.282 177.584 0.035 0.000 1.076 214 A CA -0.006 52.093 52.037 0.103 0.000 0.773 214 A CB 0.091 19.203 19.000 0.187 0.000 1.010 214 A HN 0.892 nan 8.150 nan 0.000 0.493 215 N N -0.260 118.457 118.700 0.029 0.000 2.708 215 N HA -0.206 4.536 4.740 0.004 0.000 0.249 215 N C 1.199 176.738 175.510 0.049 0.000 1.097 215 N CA 1.344 54.401 53.050 0.011 0.000 0.710 215 N CB -1.289 37.189 38.487 -0.015 0.000 1.032 215 N HN 0.918 nan 8.380 nan 0.000 0.551 216 S N -1.934 113.795 115.700 0.048 0.000 2.395 216 S HA -0.046 4.426 4.470 0.004 0.000 0.225 216 S C 1.136 175.894 174.600 0.263 0.000 1.027 216 S CA 0.838 59.092 58.200 0.089 0.000 0.965 216 S CB -0.233 62.967 63.200 -0.001 0.000 0.812 216 S HN 0.661 nan 8.310 nan 0.000 0.482 217 H N 2.386 121.538 119.070 0.137 0.000 2.610 217 H HA 0.270 4.829 4.556 0.004 0.000 0.302 217 H C 0.276 175.707 175.328 0.172 0.000 1.063 217 H CA -0.598 55.584 56.048 0.223 0.000 1.159 217 H CB 0.095 30.067 29.762 0.350 0.000 1.427 217 H HN 0.611 nan 8.280 nan 0.000 0.553 218 K N 0.281 120.804 120.400 0.205 0.000 2.117 218 K HA 0.131 4.453 4.320 0.004 0.000 0.240 218 K C 0.217 176.855 176.600 0.062 0.000 1.031 218 K CA -0.664 55.710 56.287 0.145 0.000 0.909 218 K CB 0.848 33.410 32.500 0.103 0.000 1.097 218 K HN -0.098 nan 8.250 nan 0.000 0.492 219 E N -0.731 119.503 120.200 0.058 0.000 2.539 219 E HA -0.195 4.158 4.350 0.004 0.000 0.253 219 E C -0.200 176.333 176.600 -0.112 0.000 1.145 219 E CA 0.599 56.995 56.400 -0.007 0.000 0.738 219 E CB -0.650 29.039 29.700 -0.018 0.000 1.308 219 E HN 0.528 nan 8.360 nan 0.000 0.409 220 R N -1.499 118.921 120.500 -0.134 0.000 2.476 220 R HA 0.379 4.721 4.340 0.004 0.000 0.276 220 R C 1.501 177.665 176.300 -0.227 0.000 0.941 220 R CA 0.716 56.604 56.100 -0.354 0.000 1.088 220 R CB 1.057 30.951 30.300 -0.676 0.000 1.216 220 R HN 0.316 nan 8.270 nan 0.000 0.533 221 G N -0.311 108.477 108.800 -0.020 0.000 2.380 221 G HA2 -0.245 3.718 3.960 0.004 0.000 0.197 221 G HA3 -0.245 3.718 3.960 0.004 0.000 0.197 221 G C 0.909 176.004 174.900 0.325 0.000 1.001 221 G CA -0.070 45.121 45.100 0.152 0.000 0.668 221 G HN 0.321 nan 8.290 nan 0.000 0.483 222 W N 1.348 122.802 121.300 0.256 0.000 2.318 222 W HA 0.078 4.742 4.660 0.006 0.000 0.313 222 W C 2.518 179.250 176.519 0.355 0.000 1.221 222 W CA 1.480 59.030 57.345 0.341 0.000 1.266 222 W CB -0.015 29.589 29.460 0.239 0.000 1.150 222 W HN 0.400 nan 8.180 nan 0.000 0.496 223 E N -0.208 120.280 120.200 0.481 0.000 2.118 223 E HA -0.290 4.062 4.350 0.004 0.000 0.195 223 E C 1.922 178.670 176.600 0.246 0.000 0.992 223 E CA 1.534 58.119 56.400 0.309 0.000 0.804 223 E CB -0.491 29.340 29.700 0.217 0.000 0.741 223 E HN 0.381 nan 8.360 nan 0.000 0.458 224 Q N -0.689 119.249 119.800 0.230 0.000 2.083 224 Q HA -0.143 4.200 4.340 0.004 0.000 0.198 224 Q C 1.868 178.024 176.000 0.260 0.000 0.969 224 Q CA 0.960 56.810 55.803 0.079 0.000 0.838 224 Q CB -0.090 28.501 28.738 -0.246 0.000 0.900 224 Q HN 0.335 nan 8.270 nan 0.000 0.436 225 F N 1.260 121.484 119.950 0.456 0.000 2.102 225 F HA -0.186 4.343 4.527 0.003 0.000 0.298 225 F C 2.389 178.484 175.800 0.492 0.000 1.105 225 F CA 2.121 60.512 58.000 0.652 0.000 1.239 225 F CB -0.757 38.820 39.000 0.961 0.000 0.991 225 F HN 0.157 nan 8.300 nan 0.000 0.474 226 T N -2.633 112.121 114.554 0.332 0.000 2.915 226 T HA -0.153 4.200 4.350 0.004 0.000 0.269 226 T C 1.622 176.344 174.700 0.037 0.000 1.071 226 T CA 1.384 63.536 62.100 0.087 0.000 1.132 226 T CB -0.599 68.339 68.868 0.116 0.000 0.878 226 T HN 0.180 nan 8.240 nan 0.000 0.479 227 D N 1.944 122.393 120.400 0.082 0.000 2.117 227 D HA 0.084 4.726 4.640 0.004 0.000 0.198 227 D C 2.460 178.787 176.300 0.044 0.000 0.982 227 D CA 1.401 55.428 54.000 0.044 0.000 0.828 227 D CB -0.642 40.178 40.800 0.034 0.000 0.967 227 D HN 0.543 nan 8.370 nan 0.000 0.464 228 A N 0.383 123.233 122.820 0.050 0.000 1.902 228 A HA -0.140 4.183 4.320 0.004 0.000 0.217 228 A C 2.491 180.129 177.584 0.091 0.000 1.181 228 A CA 1.356 53.435 52.037 0.070 0.000 0.623 228 A CB -0.712 18.341 19.000 0.089 0.000 0.818 228 A HN 0.150 nan 8.150 nan 0.000 0.443 229 V N -0.367 119.551 119.914 0.006 0.000 2.261 229 V HA -0.242 3.880 4.120 0.004 0.000 0.246 229 V C 2.544 178.756 176.094 0.198 0.000 1.047 229 V CA 2.033 64.396 62.300 0.105 0.000 1.015 229 V CB -1.051 30.782 31.823 0.017 0.000 0.642 229 V HN 0.356 nan 8.190 nan 0.000 0.446 230 V N -0.355 119.633 119.914 0.122 0.000 2.332 230 V HA -0.278 3.845 4.120 0.004 0.000 0.248 230 V C 2.683 178.857 176.094 0.134 0.000 1.055 230 V CA 2.393 64.782 62.300 0.148 0.000 1.038 230 V CB -0.731 31.137 31.823 0.075 0.000 0.651 230 V HN 0.583 nan 8.190 nan 0.000 0.450 231 S N -1.589 114.175 115.700 0.106 0.000 2.356 231 S HA -0.279 4.193 4.470 0.004 0.000 0.223 231 S C 1.632 176.300 174.600 0.115 0.000 1.032 231 S CA 2.073 60.320 58.200 0.079 0.000 1.005 231 S CB -0.465 62.778 63.200 0.070 0.000 0.867 231 S HN 0.729 nan 8.310 nan 0.000 0.449 232 W N 1.817 123.136 121.300 0.031 0.000 2.335 232 W HA -0.096 4.566 4.660 0.003 0.000 0.311 232 W C 1.835 178.366 176.519 0.021 0.000 1.213 232 W CA 1.472 58.834 57.345 0.029 0.000 1.274 232 W CB -0.434 29.052 29.460 0.042 0.000 1.148 232 W HN 0.278 nan 8.180 nan 0.000 0.498 233 L N 0.566 121.996 121.223 0.345 0.000 2.083 233 L HA -0.253 4.089 4.340 0.004 0.000 0.209 233 L C 2.335 179.203 176.870 -0.005 0.000 1.083 233 L CA 1.749 56.698 54.840 0.182 0.000 0.752 233 L CB -1.105 41.120 42.059 0.276 0.000 0.899 233 L HN 0.134 nan 8.230 nan 0.000 0.433 234 N N -0.037 118.687 118.700 0.040 0.000 2.120 234 N HA -0.214 4.528 4.740 0.004 0.000 0.188 234 N C 1.886 177.447 175.510 0.085 0.000 1.024 234 N CA 1.582 54.669 53.050 0.062 0.000 0.852 234 N CB 0.066 38.545 38.487 -0.013 0.000 1.003 234 N HN 0.339 nan 8.380 nan 0.000 0.424 235 Q N -0.959 118.777 119.800 -0.106 0.000 2.123 235 Q HA 0.086 4.428 4.340 0.004 0.000 0.196 235 Q C 0.861 176.679 176.000 -0.304 0.000 0.958 235 Q CA 1.135 56.828 55.803 -0.182 0.000 0.841 235 Q CB 0.003 28.619 28.738 -0.204 0.000 0.915 235 Q HN 0.474 nan 8.270 nan 0.000 0.455 236 N N -0.345 117.991 118.700 -0.607 0.000 2.336 236 N HA 0.070 4.812 4.740 0.004 0.000 0.189 236 N C -0.626 174.579 175.510 -0.509 0.000 1.113 236 N CA -0.033 52.571 53.050 -0.743 0.000 0.858 236 N CB 0.810 38.404 38.487 -1.487 0.000 0.970 236 N HN -0.082 nan 8.380 nan 0.000 0.471 237 S N -0.486 115.052 115.700 -0.270 0.000 2.677 237 S HA 0.486 4.958 4.470 0.004 0.000 0.304 237 S C -0.822 173.856 174.600 0.129 0.000 1.108 237 S CA -0.838 57.323 58.200 -0.065 0.000 0.944 237 S CB 1.951 65.137 63.200 -0.023 0.000 1.127 237 S HN 0.121 nan 8.310 nan 0.000 0.511 238 N N -0.965 117.803 118.700 0.114 0.000 2.287 238 N HA 0.521 5.263 4.740 0.004 0.000 0.289 238 N C 0.107 175.652 175.510 0.057 0.000 1.066 238 N CA 0.453 53.522 53.050 0.032 0.000 0.841 238 N CB 1.566 40.008 38.487 -0.077 0.000 1.599 238 N HN 0.881 nan 8.380 nan 0.000 0.476 239 G N 1.241 110.028 108.800 -0.022 0.000 2.153 239 G HA2 -0.266 3.696 3.960 0.004 0.000 0.252 239 G HA3 -0.266 3.696 3.960 0.004 0.000 0.252 239 G C -0.061 174.901 174.900 0.102 0.000 0.994 239 G CA 0.318 45.389 45.100 -0.048 0.000 0.698 239 G HN 0.405 nan 8.290 nan 0.000 0.521 240 L N -0.465 120.927 121.223 0.281 0.000 2.473 240 L HA 0.456 4.799 4.340 0.004 0.000 0.268 240 L C 0.845 177.773 176.870 0.096 0.000 1.215 240 L CA -0.574 54.294 54.840 0.047 0.000 0.823 240 L CB 0.850 42.751 42.059 -0.263 0.000 1.099 240 L HN -0.052 nan 8.230 nan 0.000 0.483 241 V N 1.815 121.732 119.914 0.005 0.000 2.384 241 V HA 0.336 4.458 4.120 0.004 0.000 0.287 241 V C -0.454 175.593 176.094 -0.078 0.000 1.020 241 V CA -0.353 62.009 62.300 0.102 0.000 0.850 241 V CB 1.188 33.072 31.823 0.101 0.000 0.987 241 V HN 0.326 nan 8.190 nan 0.000 0.436 242 F N 5.029 124.955 119.950 -0.040 0.000 2.415 242 F HA 0.579 5.108 4.527 0.004 0.000 0.348 242 F C 0.135 175.848 175.800 -0.145 0.000 1.119 242 F CA -0.617 57.325 58.000 -0.097 0.000 1.069 242 F CB 1.452 40.393 39.000 -0.099 0.000 1.124 242 F HN 0.212 nan 8.300 nan 0.000 0.472 243 L N 5.797 126.963 121.223 -0.095 0.000 2.277 243 L HA 0.443 4.786 4.340 0.004 0.000 0.284 243 L C -0.921 175.662 176.870 -0.477 0.000 1.028 243 L CA -0.419 54.236 54.840 -0.307 0.000 0.835 243 L CB 0.783 42.548 42.059 -0.489 0.000 1.215 243 L HN 0.477 nan 8.230 nan 0.000 0.425 244 L N 3.127 124.216 121.223 -0.223 0.000 2.277 244 L HA 0.407 4.749 4.340 0.004 0.000 0.284 244 L C -1.006 175.937 176.870 0.121 0.000 1.028 244 L CA -0.428 54.355 54.840 -0.096 0.000 0.835 244 L CB 0.903 42.975 42.059 0.021 0.000 1.215 244 L HN 0.505 nan 8.230 nan 0.000 0.425 245 W N 3.421 124.828 121.300 0.178 0.000 2.294 245 W HA 0.666 5.328 4.660 0.004 0.000 0.314 245 W C 0.672 177.315 176.519 0.207 0.000 1.044 245 W CA -0.855 56.579 57.345 0.148 0.000 1.284 245 W CB 1.226 30.703 29.460 0.027 0.000 1.231 245 W HN 0.691 nan 8.180 nan 0.000 0.419 246 G N 1.266 110.302 108.800 0.393 0.000 2.663 246 G HA2 -0.175 3.787 3.960 0.004 0.000 0.686 246 G HA3 -0.175 3.787 3.960 0.004 0.000 0.686 246 G C 0.570 175.607 174.900 0.228 0.000 1.246 246 G CA -0.392 44.898 45.100 0.316 0.000 0.795 246 G HN 0.291 nan 8.290 nan 0.000 0.627 247 S N -0.242 115.560 115.700 0.171 0.000 2.383 247 S HA -0.107 4.365 4.470 0.004 0.000 0.227 247 S C 1.803 176.468 174.600 0.107 0.000 1.026 247 S CA 2.070 60.341 58.200 0.117 0.000 0.981 247 S CB -0.322 62.932 63.200 0.089 0.000 0.818 247 S HN 0.753 nan 8.310 nan 0.000 0.472 248 Y N 2.561 122.892 120.300 0.052 0.000 2.114 248 Y HA -0.186 4.366 4.550 0.003 0.000 0.284 248 Y C 2.491 178.414 175.900 0.038 0.000 1.143 248 Y CA 1.290 59.410 58.100 0.033 0.000 1.135 248 Y CB -0.829 37.641 38.460 0.017 0.000 0.980 248 Y HN 0.209 nan 8.280 nan 0.000 0.499 249 A N 0.122 123.075 122.820 0.222 0.000 1.902 249 A HA -0.265 4.057 4.320 0.004 0.000 0.217 249 A C 2.088 179.675 177.584 0.005 0.000 1.181 249 A CA 1.985 54.097 52.037 0.125 0.000 0.623 249 A CB -0.819 18.299 19.000 0.195 0.000 0.818 249 A HN 0.701 nan 8.150 nan 0.000 0.443 250 Q N -0.852 118.969 119.800 0.035 0.000 2.170 250 Q HA -0.159 4.183 4.340 0.004 0.000 0.203 250 Q C 2.138 178.102 176.000 -0.059 0.000 0.976 250 Q CA 1.646 57.452 55.803 0.004 0.000 0.858 250 Q CB -0.121 28.645 28.738 0.047 0.000 0.907 250 Q HN 0.701 nan 8.270 nan 0.000 0.433 251 K N 0.995 121.331 120.400 -0.107 0.000 2.062 251 K HA -0.127 4.195 4.320 0.004 0.000 0.205 251 K C 1.963 178.456 176.600 -0.178 0.000 1.051 251 K CA 0.902 57.102 56.287 -0.145 0.000 0.941 251 K CB 0.089 32.477 32.500 -0.187 0.000 0.719 251 K HN -0.076 nan 8.250 nan 0.000 0.440 252 K N -0.456 119.799 120.400 -0.241 0.000 2.209 252 K HA -0.089 4.233 4.320 0.004 0.000 0.204 252 K C 1.286 177.804 176.600 -0.137 0.000 1.048 252 K CA 1.417 57.584 56.287 -0.199 0.000 0.940 252 K CB -0.006 32.373 32.500 -0.202 0.000 0.729 252 K HN 0.256 nan 8.250 nan 0.000 0.451 253 G N -0.144 108.575 108.800 -0.134 0.000 3.434 253 G HA2 -0.034 3.928 3.960 0.004 0.000 0.258 253 G HA3 -0.034 3.928 3.960 0.004 0.000 0.258 253 G C 0.999 175.792 174.900 -0.178 0.000 1.128 253 G CA 0.193 45.187 45.100 -0.177 0.000 0.792 253 G HN 0.342 nan 8.290 nan 0.000 0.539 254 S N 0.608 116.228 115.700 -0.133 0.000 2.382 254 S HA -0.014 4.458 4.470 0.004 0.000 0.228 254 S C 2.357 176.887 174.600 -0.115 0.000 1.027 254 S CA 1.249 59.384 58.200 -0.108 0.000 0.991 254 S CB -0.224 62.924 63.200 -0.086 0.000 0.823 254 S HN 0.451 nan 8.310 nan 0.000 0.469 255 A N 0.867 123.612 122.820 -0.125 0.000 2.235 255 A HA 0.412 4.735 4.320 0.004 0.000 0.208 255 A C 0.824 178.320 177.584 -0.146 0.000 1.172 255 A CA -0.234 51.735 52.037 -0.114 0.000 0.786 255 A CB -0.696 18.249 19.000 -0.092 0.000 0.804 255 A HN 0.607 nan 8.150 nan 0.000 0.479 256 I N 1.011 121.446 120.570 -0.224 0.000 2.556 256 I HA 0.001 4.174 4.170 0.004 0.000 0.284 256 I C 0.055 176.077 176.117 -0.159 0.000 1.114 256 I CA -0.322 60.804 61.300 -0.290 0.000 1.418 256 I CB 0.509 38.140 38.000 -0.614 0.000 1.394 256 I HN 0.074 nan 8.210 nan 0.000 0.552 257 D N 6.042 126.398 120.400 -0.074 0.000 2.342 257 D HA 0.025 4.667 4.640 0.004 0.000 0.260 257 D C 1.023 177.284 176.300 -0.065 0.000 1.278 257 D CA -0.064 53.897 54.000 -0.064 0.000 0.910 257 D CB 0.655 41.410 40.800 -0.074 0.000 1.079 257 D HN 0.290 nan 8.370 nan 0.000 0.496 258 R N 2.496 122.956 120.500 -0.066 0.000 2.280 258 R HA 0.010 4.352 4.340 0.004 0.000 0.207 258 R C 1.630 177.895 176.300 -0.059 0.000 1.043 258 R CA 0.760 56.833 56.100 -0.045 0.000 1.006 258 R CB 0.133 30.414 30.300 -0.032 0.000 0.885 258 R HN 0.382 nan 8.270 nan 0.000 0.467 259 K N -0.888 119.458 120.400 -0.089 0.000 2.323 259 K HA 0.076 4.398 4.320 0.004 0.000 0.197 259 K C 1.808 178.307 176.600 -0.168 0.000 1.043 259 K CA 0.455 56.684 56.287 -0.097 0.000 0.997 259 K CB 0.324 32.775 32.500 -0.081 0.000 0.807 259 K HN -0.007 nan 8.250 nan 0.000 0.497 260 R N -0.065 120.276 120.500 -0.266 0.000 2.206 260 R HA 0.052 4.395 4.340 0.004 0.000 0.198 260 R C 0.139 175.994 176.300 -0.743 0.000 0.986 260 R CA 0.415 56.225 56.100 -0.483 0.000 1.029 260 R CB 0.487 30.452 30.300 -0.558 0.000 0.966 260 R HN 0.081 nan 8.270 nan 0.000 0.487 261 H N -0.785 118.175 119.070 -0.183 0.000 2.894 261 H HA 0.331 4.889 4.556 0.004 0.000 0.368 261 H C -0.836 174.343 175.328 -0.249 0.000 1.181 261 H CA -0.764 55.146 56.048 -0.230 0.000 1.146 261 H CB 1.272 31.072 29.762 0.062 0.000 1.839 261 H HN 0.158 nan 8.280 nan 0.000 0.557 262 H N 0.660 119.868 119.070 0.230 0.000 2.488 262 H HA 0.358 4.916 4.556 0.004 0.000 0.322 262 H C -0.310 175.101 175.328 0.138 0.000 1.078 262 H CA -0.535 55.582 56.048 0.115 0.000 1.260 262 H CB 1.521 31.321 29.762 0.062 0.000 1.425 262 H HN 0.100 nan 8.280 nan 0.000 0.471 263 V N 5.296 125.309 119.914 0.164 0.000 2.555 263 V HA 0.338 4.461 4.120 0.004 0.000 0.302 263 V C -0.011 176.093 176.094 0.016 0.000 1.038 263 V CA -0.712 61.645 62.300 0.095 0.000 0.887 263 V CB 2.182 34.016 31.823 0.019 0.000 0.991 263 V HN 0.534 nan 8.190 nan 0.000 0.434 264 L N 5.589 126.782 121.223 -0.050 0.000 2.381 264 L HA 0.675 5.017 4.340 0.004 0.000 0.274 264 L C -0.610 176.251 176.870 -0.014 0.000 0.988 264 L CA -0.495 54.234 54.840 -0.186 0.000 0.824 264 L CB 1.997 43.692 42.059 -0.606 0.000 1.263 264 L HN 0.762 nan 8.230 nan 0.000 0.410 265 Q N 1.694 121.577 119.800 0.138 0.000 2.389 265 Q HA 0.825 5.168 4.340 0.004 0.000 0.277 265 Q C -1.074 175.141 176.000 0.359 0.000 1.082 265 Q CA -0.732 55.249 55.803 0.297 0.000 0.810 265 Q CB 3.301 32.137 28.738 0.162 0.000 1.374 265 Q HN 0.487 nan 8.270 nan 0.000 0.422 266 T N -0.571 114.224 114.554 0.403 0.000 2.648 266 T HA 0.681 5.034 4.350 0.004 0.000 0.304 266 T C -1.274 173.563 174.700 0.228 0.000 1.312 266 T CA 0.110 62.352 62.100 0.236 0.000 1.023 266 T CB 1.209 70.123 68.868 0.077 0.000 1.612 266 T HN 0.870 nan 8.240 nan 0.000 0.487 267 A N 1.302 124.201 122.820 0.133 0.000 2.406 267 A HA 0.403 4.726 4.320 0.004 0.000 0.243 267 A C 0.270 177.912 177.584 0.097 0.000 1.082 267 A CA -0.114 51.995 52.037 0.119 0.000 0.786 267 A CB -0.305 18.732 19.000 0.062 0.000 1.029 267 A HN 0.844 nan 8.150 nan 0.000 0.495 268 H N 2.263 121.334 119.070 0.002 0.000 2.732 268 H HA 0.125 4.683 4.556 0.004 0.000 0.351 268 H C -1.623 173.450 175.328 -0.425 0.000 1.090 268 H CA -1.099 54.904 56.048 -0.076 0.000 1.431 268 H CB 1.271 31.046 29.762 0.021 0.000 1.447 268 H HN 0.355 nan 8.280 nan 0.000 0.582 269 P HA -0.092 nan 4.420 nan 0.000 0.239 269 P C 0.456 177.415 177.300 -0.568 0.000 1.184 269 P CA 0.239 62.521 63.100 -1.364 0.000 0.760 269 P CB 0.013 30.557 31.700 -1.928 0.000 0.884 270 S N 1.171 116.855 115.700 -0.026 0.000 2.560 270 S HA 0.117 4.589 4.470 0.004 0.000 0.284 270 S C -1.265 173.283 174.600 -0.087 0.000 1.327 270 S CA -1.014 57.215 58.200 0.049 0.000 1.055 270 S CB 0.299 63.579 63.200 0.132 0.000 0.868 270 S HN -0.104 nan 8.310 nan 0.000 0.506 271 P HA -0.132 nan 4.420 nan 0.000 0.217 271 P C 1.434 178.747 177.300 0.021 0.000 1.148 271 P CA 0.726 63.810 63.100 -0.027 0.000 0.834 271 P CB 0.063 31.782 31.700 0.030 0.000 0.783 272 L N -0.420 120.814 121.223 0.019 0.000 2.046 272 L HA -0.143 4.199 4.340 0.004 0.000 0.208 272 L C 1.827 178.722 176.870 0.042 0.000 1.077 272 L CA 2.277 57.140 54.840 0.037 0.000 0.747 272 L CB -0.798 41.273 42.059 0.019 0.000 0.896 272 L HN -0.001 nan 8.230 nan 0.000 0.432 273 S N -3.196 112.508 115.700 0.007 0.000 2.539 273 S HA 0.062 4.534 4.470 0.004 0.000 0.221 273 S C 1.679 176.238 174.600 -0.067 0.000 0.987 273 S CA 0.333 58.538 58.200 0.008 0.000 0.929 273 S CB -0.166 63.051 63.200 0.030 0.000 0.832 273 S HN 0.149 nan 8.310 nan 0.000 0.492 274 V N 1.204 120.997 119.914 -0.202 0.000 2.380 274 V HA -0.197 3.925 4.120 0.004 0.000 0.251 274 V C 1.521 177.354 176.094 -0.436 0.000 1.063 274 V CA 1.824 63.816 62.300 -0.512 0.000 1.055 274 V CB -0.668 30.633 31.823 -0.871 0.000 0.657 274 V HN 0.680 nan 8.190 nan 0.000 0.455 275 Y N -0.316 119.957 120.300 -0.045 0.000 2.529 275 Y HA 0.184 4.736 4.550 0.004 0.000 0.290 275 Y C 2.183 178.113 175.900 0.049 0.000 1.177 275 Y CA 0.238 58.386 58.100 0.079 0.000 1.305 275 Y CB 0.004 38.532 38.460 0.114 0.000 1.047 275 Y HN 0.125 nan 8.280 nan 0.000 0.522 276 R N -0.361 120.215 120.500 0.127 0.000 2.313 276 R HA 0.213 4.555 4.340 0.004 0.000 0.199 276 R C 1.281 177.620 176.300 0.065 0.000 0.958 276 R CA 0.799 56.955 56.100 0.093 0.000 1.047 276 R CB -0.048 30.295 30.300 0.071 0.000 0.955 276 R HN 0.503 nan 8.270 nan 0.000 0.481 277 G N -0.601 108.226 108.800 0.046 0.000 3.302 277 G HA2 -0.256 3.707 3.960 0.004 0.000 0.216 277 G HA3 -0.256 3.707 3.960 0.004 0.000 0.216 277 G C 0.681 175.540 174.900 -0.068 0.000 1.008 277 G CA -0.180 44.927 45.100 0.012 0.000 0.852 277 G HN 0.223 nan 8.290 nan 0.000 0.485 278 F N 1.920 121.700 119.950 -0.284 0.000 2.046 278 F HA 0.337 4.867 4.527 0.004 0.000 0.297 278 F C 0.957 176.553 175.800 -0.340 0.000 1.123 278 F CA 0.678 58.393 58.000 -0.475 0.000 1.199 278 F CB -0.163 38.433 39.000 -0.673 0.000 0.972 278 F HN -0.013 nan 8.300 nan 0.000 0.474 279 F N 1.583 121.406 119.950 -0.211 0.000 2.538 279 F HA 0.344 4.874 4.527 0.004 0.000 0.382 279 F C 1.357 177.020 175.800 -0.229 0.000 1.069 279 F CA 0.230 58.077 58.000 -0.255 0.000 1.138 279 F CB -0.059 38.831 39.000 -0.184 0.000 1.068 279 F HN 0.331 nan 8.300 nan 0.000 0.556 280 G N 1.407 110.162 108.800 -0.075 0.000 2.179 280 G HA2 -0.320 3.642 3.960 0.004 0.000 0.220 280 G HA3 -0.320 3.642 3.960 0.004 0.000 0.220 280 G C 1.234 176.038 174.900 -0.159 0.000 0.990 280 G CA 0.029 45.074 45.100 -0.090 0.000 0.646 280 G HN 0.951 nan 8.290 nan 0.000 0.517 281 C N 0.321 119.429 119.300 -0.321 0.000 2.432 281 C HA 0.368 4.830 4.460 0.004 0.000 0.280 281 C C 1.884 176.759 174.990 -0.192 0.000 1.353 281 C CA 1.051 59.871 59.018 -0.329 0.000 1.766 281 C CB -0.924 26.381 27.740 -0.725 0.000 1.924 281 C HN 0.777 nan 8.230 nan 0.000 0.509 282 R N -0.021 120.331 120.500 -0.246 0.000 3.516 282 R HA -0.235 4.107 4.340 0.004 0.000 0.271 282 R C 0.581 176.820 176.300 -0.102 0.000 1.098 282 R CA 1.040 57.061 56.100 -0.133 0.000 0.732 282 R CB -2.803 27.458 30.300 -0.065 0.000 1.152 282 R HN 0.792 nan 8.270 nan 0.000 0.455 283 H N -1.104 117.694 119.070 -0.453 0.000 2.456 283 H HA -0.112 4.446 4.556 0.004 0.000 0.296 283 H C 1.482 176.462 175.328 -0.580 0.000 1.079 283 H CA 1.406 57.150 56.048 -0.506 0.000 1.322 283 H CB -0.020 29.397 29.762 -0.576 0.000 1.388 283 H HN 0.257 nan 8.280 nan 0.000 0.538 284 F N 0.494 120.301 119.950 -0.238 0.000 2.234 284 F HA -0.159 4.371 4.527 0.004 0.000 0.296 284 F C 2.868 178.612 175.800 -0.094 0.000 1.089 284 F CA 0.982 58.690 58.000 -0.487 0.000 1.343 284 F CB -0.437 37.883 39.000 -1.134 0.000 1.040 284 F HN 0.125 nan 8.300 nan 0.000 0.498 285 S N 0.450 116.189 115.700 0.065 0.000 2.357 285 S HA -0.158 4.314 4.470 0.004 0.000 0.221 285 S C 1.868 176.507 174.600 0.066 0.000 1.031 285 S CA 0.886 59.142 58.200 0.093 0.000 0.982 285 S CB -0.619 62.608 63.200 0.044 0.000 0.853 285 S HN 0.332 nan 8.310 nan 0.000 0.458 286 K N 0.931 121.334 120.400 0.005 0.000 2.063 286 K HA -0.050 4.272 4.320 0.004 0.000 0.208 286 K C 2.389 178.974 176.600 -0.025 0.000 1.048 286 K CA 1.722 57.991 56.287 -0.030 0.000 0.928 286 K CB -0.742 31.715 32.500 -0.072 0.000 0.713 286 K HN 0.379 nan 8.250 nan 0.000 0.442 287 T N 1.430 115.992 114.554 0.013 0.000 2.720 287 T HA -0.112 4.240 4.350 0.004 0.000 0.268 287 T C 1.566 176.323 174.700 0.095 0.000 1.037 287 T CA 1.475 63.615 62.100 0.067 0.000 1.144 287 T CB -0.261 68.728 68.868 0.202 0.000 0.864 287 T HN 0.197 nan 8.240 nan 0.000 0.444 288 N N 0.768 119.567 118.700 0.164 0.000 2.244 288 N HA -0.056 4.686 4.740 0.004 0.000 0.183 288 N C 1.826 177.364 175.510 0.045 0.000 1.016 288 N CA 0.752 53.873 53.050 0.118 0.000 0.866 288 N CB -0.267 38.327 38.487 0.179 0.000 0.980 288 N HN 0.590 nan 8.380 nan 0.000 0.430 289 E N 0.835 121.050 120.200 0.024 0.000 2.028 289 E HA -0.102 4.250 4.350 0.004 0.000 0.191 289 E C 1.861 178.429 176.600 -0.054 0.000 0.988 289 E CA 0.729 57.121 56.400 -0.013 0.000 0.799 289 E CB -0.061 29.625 29.700 -0.024 0.000 0.755 289 E HN 0.242 nan 8.360 nan 0.000 0.447 290 L N 0.862 122.018 121.223 -0.111 0.000 2.079 290 L HA -0.224 4.118 4.340 0.004 0.000 0.210 290 L C 2.654 179.463 176.870 -0.103 0.000 1.081 290 L CA 0.843 55.542 54.840 -0.235 0.000 0.752 290 L CB -0.486 41.296 42.059 -0.463 0.000 0.896 290 L HN 0.272 nan 8.230 nan 0.000 0.433 291 L N -0.739 120.469 121.223 -0.025 0.000 1.976 291 L HA -0.243 4.100 4.340 0.004 0.000 0.209 291 L C 2.751 179.629 176.870 0.014 0.000 1.071 291 L CA 1.499 56.352 54.840 0.020 0.000 0.746 291 L CB -0.659 41.410 42.059 0.016 0.000 0.890 291 L HN 0.327 nan 8.230 nan 0.000 0.432 292 Q N 0.027 119.829 119.800 0.004 0.000 2.112 292 Q HA -0.291 4.051 4.340 0.004 0.000 0.206 292 Q C 2.241 178.244 176.000 0.004 0.000 0.987 292 Q CA 1.870 57.676 55.803 0.005 0.000 0.858 292 Q CB -0.195 28.547 28.738 0.006 0.000 0.905 292 Q HN 0.356 nan 8.270 nan 0.000 0.420 293 K N 0.223 120.620 120.400 -0.006 0.000 2.147 293 K HA -0.100 4.222 4.320 0.004 0.000 0.205 293 K C 1.737 178.347 176.600 0.017 0.000 1.049 293 K CA 1.386 57.670 56.287 -0.004 0.000 0.936 293 K CB 0.083 32.567 32.500 -0.028 0.000 0.722 293 K HN 0.013 nan 8.250 nan 0.000 0.446 294 S N -0.610 115.111 115.700 0.035 0.000 2.562 294 S HA 0.088 4.560 4.470 0.004 0.000 0.221 294 S C 0.887 175.510 174.600 0.038 0.000 0.975 294 S CA 0.675 58.912 58.200 0.063 0.000 0.918 294 S CB 0.506 63.779 63.200 0.122 0.000 0.772 294 S HN 0.652 nan 8.310 nan 0.000 0.531 295 G N 1.680 110.495 108.800 0.025 0.000 2.142 295 G HA2 -0.212 3.750 3.960 0.004 0.000 0.225 295 G HA3 -0.212 3.750 3.960 0.004 0.000 0.225 295 G C -0.275 174.635 174.900 0.015 0.000 1.015 295 G CA -0.257 44.853 45.100 0.017 0.000 0.716 295 G HN 0.447 nan 8.290 nan 0.000 0.508 296 K N -0.111 120.299 120.400 0.017 0.000 2.267 296 K HA 0.482 4.805 4.320 0.004 0.000 0.246 296 K C 0.134 176.735 176.600 0.001 0.000 0.954 296 K CA -0.997 55.296 56.287 0.011 0.000 0.824 296 K CB 1.918 34.427 32.500 0.016 0.000 1.167 296 K HN 0.075 nan 8.250 nan 0.000 0.431 297 K N 3.298 123.694 120.400 -0.007 0.000 2.412 297 K HA 0.086 4.408 4.320 0.004 0.000 0.281 297 K C -2.052 174.525 176.600 -0.037 0.000 1.027 297 K CA -1.254 55.023 56.287 -0.017 0.000 0.989 297 K CB 0.224 32.714 32.500 -0.017 0.000 0.935 297 K HN 0.372 nan 8.250 nan 0.000 0.475 298 P HA 0.022 nan 4.420 nan 0.000 0.271 298 P C -0.311 176.894 177.300 -0.158 0.000 1.244 298 P CA -0.196 62.866 63.100 -0.063 0.000 0.793 298 P CB 0.560 32.250 31.700 -0.017 0.000 0.984 299 I N 1.282 121.660 120.570 -0.319 0.000 2.428 299 I HA 0.124 4.296 4.170 0.004 0.000 0.289 299 I C 0.736 176.505 176.117 -0.580 0.000 1.019 299 I CA -0.174 60.758 61.300 -0.613 0.000 1.351 299 I CB 0.007 37.224 38.000 -1.305 0.000 1.412 299 I HN 0.302 nan 8.210 nan 0.000 0.513 300 D N 5.690 125.886 120.400 -0.340 0.000 2.468 300 D HA 0.108 4.751 4.640 0.004 0.000 0.218 300 D C 0.799 177.073 176.300 -0.043 0.000 1.155 300 D CA -0.291 53.642 54.000 -0.112 0.000 0.924 300 D CB 0.236 41.036 40.800 -0.001 0.000 1.029 300 D HN 0.362 nan 8.370 nan 0.000 0.515 301 W N 2.942 124.309 121.300 0.112 0.000 2.364 301 W HA -0.140 4.522 4.660 0.003 0.000 0.281 301 W C 2.253 179.106 176.519 0.558 0.000 1.219 301 W CA 0.684 58.136 57.345 0.179 0.000 1.220 301 W CB 0.001 29.442 29.460 -0.031 0.000 1.127 301 W HN 0.457 nan 8.180 nan 0.000 0.556 302 K N 0.769 121.520 120.400 0.586 0.000 2.432 302 K HA -0.063 4.259 4.320 0.004 0.000 0.196 302 K C 0.846 177.589 176.600 0.238 0.000 1.038 302 K CA 0.810 57.314 56.287 0.362 0.000 0.986 302 K CB -0.295 32.294 32.500 0.149 0.000 0.782 302 K HN 0.009 nan 8.250 nan 0.000 0.485 303 E N 2.053 122.421 120.200 0.281 0.000 1.858 303 E HA 0.086 4.439 4.350 0.004 0.000 0.278 303 E C -0.854 175.902 176.600 0.260 0.000 1.172 303 E CA -0.043 56.483 56.400 0.211 0.000 1.127 303 E CB -0.043 29.757 29.700 0.167 0.000 1.084 303 E HN 0.327 nan 8.360 nan 0.000 0.455 304 L N 0.000 121.334 121.223 0.185 0.000 2.949 304 L HA 0.000 4.342 4.340 0.004 0.000 0.249 304 L CA 0.000 54.932 54.840 0.153 0.000 0.813 304 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502