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 2pjt_1_C DATA FIRST_RESID 79 DATA SEQUENCE YNVFXXTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGP 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.905 175.900 0.008 0.000 1.272 79 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 79 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 80 N N -0.318 118.536 118.700 0.257 0.000 2.504 80 N HA 0.690 5.429 4.740 -0.001 0.000 0.268 80 N C -1.941 173.548 175.510 -0.035 0.000 1.184 80 N CA -0.887 52.198 53.050 0.058 0.000 0.875 80 N CB 3.367 41.820 38.487 -0.057 0.000 1.630 80 N HN 0.809 nan 8.380 nan 0.000 0.486 81 V N -1.422 118.419 119.914 -0.122 0.000 3.102 81 V HA 0.702 4.821 4.120 -0.001 0.000 0.312 81 V C -0.437 175.433 176.094 -0.373 0.000 1.135 81 V CA -0.874 61.263 62.300 -0.272 0.000 1.022 81 V CB 0.969 32.760 31.823 -0.053 0.000 1.056 81 V HN 0.480 nan 8.190 nan 0.000 0.436 86 L N 4.840 126.077 121.223 0.022 0.000 2.325 86 L HA 0.521 4.860 4.340 -0.001 0.000 0.284 86 L C 0.405 177.243 176.870 -0.054 0.000 1.089 86 L CA 0.149 54.975 54.840 -0.024 0.000 0.836 86 L CB 0.191 42.252 42.059 0.002 0.000 1.184 86 L HN 0.626 nan 8.230 nan 0.000 0.444 87 K N 2.268 122.601 120.400 -0.110 0.000 2.556 87 K HA 0.374 4.694 4.320 -0.001 0.000 0.274 87 K C -1.605 174.997 176.600 0.002 0.000 0.966 87 K CA -1.014 55.244 56.287 -0.049 0.000 0.865 87 K CB 0.934 33.313 32.500 -0.201 0.000 1.444 87 K HN 0.096 nan 8.250 nan 0.000 0.433 88 W N 1.490 123.008 121.300 0.363 0.000 2.181 88 W HA 0.115 4.774 4.660 -0.001 0.000 0.335 88 W C 1.047 177.672 176.519 0.177 0.000 1.310 88 W CA -0.035 57.433 57.345 0.205 0.000 1.226 88 W CB 1.086 30.604 29.460 0.096 0.000 1.155 88 W HN 0.721 nan 8.180 nan 0.000 0.565 89 S N 1.119 117.016 115.700 0.328 0.000 2.453 89 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 89 S C 0.435 175.141 174.600 0.176 0.000 1.005 89 S CA 0.800 59.119 58.200 0.199 0.000 0.949 89 S CB -0.283 62.999 63.200 0.138 0.000 0.774 89 S HN 0.452 nan 8.310 nan 0.000 0.510 90 K N -0.426 120.086 120.400 0.188 0.000 2.350 90 K HA 0.493 4.812 4.320 -0.001 0.000 0.241 90 K C -0.027 176.569 176.600 -0.008 0.000 0.994 90 K CA -0.914 55.413 56.287 0.067 0.000 0.839 90 K CB 0.749 33.257 32.500 0.013 0.000 1.244 90 K HN -0.194 nan 8.250 nan 0.000 0.443 91 M N 0.595 120.150 119.600 -0.075 0.000 2.502 91 M HA 0.125 4.604 4.480 -0.001 0.000 0.243 91 M C -0.503 175.613 176.300 -0.306 0.000 1.130 91 M CA 0.273 55.468 55.300 -0.176 0.000 1.055 91 M CB -0.795 31.740 32.600 -0.108 0.000 1.457 91 M HN 0.530 nan 8.290 nan 0.000 0.488 92 N N 1.613 120.154 118.700 -0.264 0.000 2.444 92 N HA 0.517 5.257 4.740 -0.001 0.000 0.262 92 N C -0.990 174.298 175.510 -0.370 0.000 0.974 92 N CA -0.084 52.781 53.050 -0.309 0.000 0.933 92 N CB 2.108 40.478 38.487 -0.196 0.000 1.137 92 N HN 0.178 nan 8.380 nan 0.000 0.498 93 L N 1.036 121.954 121.223 -0.508 0.000 2.362 93 L HA 0.545 4.884 4.340 -0.001 0.000 0.271 93 L C 0.581 177.243 176.870 -0.346 0.000 1.002 93 L CA -0.898 53.631 54.840 -0.518 0.000 0.818 93 L CB 2.123 43.735 42.059 -0.745 0.000 1.298 93 L HN 0.431 nan 8.230 nan 0.000 0.420 94 T N -1.357 113.019 114.554 -0.296 0.000 2.925 94 T HA 0.700 5.049 4.350 -0.001 0.000 0.285 94 T C -0.842 173.755 174.700 -0.172 0.000 1.021 94 T CA -0.637 61.324 62.100 -0.232 0.000 1.042 94 T CB 1.626 70.373 68.868 -0.203 0.000 1.037 94 T HN 0.519 nan 8.240 nan 0.000 0.481 95 Y N -0.297 119.837 120.300 -0.277 0.000 2.504 95 Y HA 0.785 5.335 4.550 -0.001 0.000 0.344 95 Y C -0.725 175.086 175.900 -0.149 0.000 1.023 95 Y CA -1.444 56.505 58.100 -0.251 0.000 1.020 95 Y CB 1.755 39.954 38.460 -0.435 0.000 1.282 95 Y HN 0.966 nan 8.280 nan 0.000 0.454 96 R N 4.338 124.860 120.500 0.036 0.000 2.686 96 R HA 0.627 4.967 4.340 -0.001 0.000 0.286 96 R C -1.676 174.653 176.300 0.049 0.000 0.969 96 R CA -0.894 55.191 56.100 -0.025 0.000 0.898 96 R CB 1.546 31.824 30.300 -0.038 0.000 1.183 96 R HN 1.004 nan 8.270 nan 0.000 0.456 97 I N 5.719 126.294 120.570 0.010 0.000 2.268 97 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 97 I C 1.419 177.492 176.117 -0.074 0.000 1.125 97 I CA -0.376 60.891 61.300 -0.055 0.000 1.236 97 I CB 1.340 39.279 38.000 -0.100 0.000 1.469 97 I HN 0.563 nan 8.210 nan 0.000 0.512 98 V N 5.225 125.131 119.914 -0.014 0.000 2.278 98 V HA -0.279 3.840 4.120 -0.001 0.000 0.251 98 V C 0.839 176.979 176.094 0.076 0.000 1.062 98 V CA 1.923 64.246 62.300 0.037 0.000 1.038 98 V CB -1.004 30.861 31.823 0.070 0.000 0.646 98 V HN 0.956 nan 8.190 nan 0.000 0.447 99 N N -2.808 115.945 118.700 0.089 0.000 3.157 99 N HA 0.456 5.196 4.740 -0.001 0.000 0.291 99 N C -1.460 174.143 175.510 0.155 0.000 1.515 99 N CA -0.904 52.266 53.050 0.200 0.000 0.807 99 N CB 0.997 39.625 38.487 0.235 0.000 1.672 99 N HN 0.047 nan 8.380 nan 0.000 0.592 100 Y N -1.531 118.853 120.300 0.141 0.000 2.536 100 Y HA 0.580 5.129 4.550 -0.001 0.000 0.347 100 Y C 0.613 176.322 175.900 -0.318 0.000 1.000 100 Y CA -0.902 57.179 58.100 -0.032 0.000 1.051 100 Y CB 2.131 40.512 38.460 -0.132 0.000 1.259 100 Y HN 0.643 nan 8.280 nan 0.000 0.468 101 T N 2.251 116.318 114.554 -0.812 0.000 2.899 101 T HA 0.199 4.549 4.350 -0.001 0.000 0.295 101 T C -1.836 172.750 174.700 -0.191 0.000 1.033 101 T CA -1.545 60.129 62.100 -0.710 0.000 1.084 101 T CB 0.794 69.073 68.868 -0.982 0.000 0.979 101 T HN 0.440 nan 8.240 nan 0.000 0.532 102 P HA 0.060 nan 4.420 nan 0.000 0.218 102 P C 0.892 178.192 177.300 -0.000 0.000 1.152 102 P CA 0.560 63.658 63.100 -0.004 0.000 0.826 102 P CB 0.152 31.862 31.700 0.017 0.000 0.790 103 D N -1.012 119.390 120.400 0.004 0.000 2.384 103 D HA -0.031 4.608 4.640 -0.001 0.000 0.222 103 D C 0.804 177.113 176.300 0.016 0.000 0.976 103 D CA 1.123 55.132 54.000 0.016 0.000 0.915 103 D CB -0.080 40.742 40.800 0.037 0.000 0.896 103 D HN 0.290 nan 8.370 nan 0.000 0.523 104 M N -0.471 119.133 119.600 0.007 0.000 2.501 104 M HA 0.167 4.647 4.480 -0.001 0.000 0.293 104 M C -0.243 176.086 176.300 0.049 0.000 1.192 104 M CA -0.734 54.577 55.300 0.017 0.000 0.886 104 M CB 2.741 35.342 32.600 0.002 0.000 1.710 104 M HN -0.279 nan 8.290 nan 0.000 0.457 105 T N -2.979 111.601 114.554 0.044 0.000 2.907 105 T HA 0.258 4.607 4.350 -0.001 0.000 0.298 105 T C 0.967 175.753 174.700 0.143 0.000 1.017 105 T CA -0.233 61.897 62.100 0.050 0.000 1.118 105 T CB 0.454 69.323 68.868 0.001 0.000 0.948 105 T HN 0.719 nan 8.240 nan 0.000 0.531 106 H N 1.651 120.666 119.070 -0.092 0.000 2.304 106 H HA -0.195 4.361 4.556 -0.001 0.000 0.287 106 H C 2.548 177.934 175.328 0.096 0.000 1.112 106 H CA 1.621 57.611 56.048 -0.098 0.000 1.200 106 H CB -0.270 29.274 29.762 -0.364 0.000 1.349 106 H HN 0.680 nan 8.280 nan 0.000 0.477 107 S N 0.526 116.327 115.700 0.167 0.000 2.359 107 S HA -0.206 4.264 4.470 -0.001 0.000 0.223 107 S C 1.958 176.606 174.600 0.081 0.000 1.039 107 S CA 1.593 59.859 58.200 0.111 0.000 1.042 107 S CB -0.297 62.938 63.200 0.058 0.000 0.915 107 S HN 0.487 nan 8.310 nan 0.000 0.439 108 E N 0.362 120.595 120.200 0.055 0.000 2.070 108 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 108 E C 2.181 178.759 176.600 -0.035 0.000 1.004 108 E CA 1.509 57.916 56.400 0.011 0.000 0.805 108 E CB -0.333 29.372 29.700 0.009 0.000 0.744 108 E HN 0.285 nan 8.360 nan 0.000 0.451 109 V N 1.231 121.138 119.914 -0.012 0.000 2.261 109 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 109 V C 2.078 178.066 176.094 -0.176 0.000 1.047 109 V CA 2.059 64.259 62.300 -0.166 0.000 1.015 109 V CB -0.562 31.291 31.823 0.051 0.000 0.642 109 V HN 0.235 nan 8.190 nan 0.000 0.446 110 E N -0.019 120.252 120.200 0.119 0.000 2.023 110 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 110 E C 2.367 179.054 176.600 0.146 0.000 1.003 110 E CA 1.340 57.870 56.400 0.215 0.000 0.809 110 E CB -0.188 29.665 29.700 0.254 0.000 0.755 110 E HN 0.370 nan 8.360 nan 0.000 0.449 111 K N 0.409 120.855 120.400 0.076 0.000 2.063 111 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 111 K C 2.059 178.655 176.600 -0.007 0.000 1.048 111 K CA 1.235 57.547 56.287 0.041 0.000 0.928 111 K CB -0.664 31.840 32.500 0.006 0.000 0.713 111 K HN 0.154 nan 8.250 nan 0.000 0.442 112 A N 0.763 123.530 122.820 -0.090 0.000 1.883 112 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 112 A C 2.051 179.653 177.584 0.031 0.000 1.186 112 A CA 1.568 53.533 52.037 -0.120 0.000 0.624 112 A CB -0.675 18.145 19.000 -0.299 0.000 0.822 112 A HN 0.201 nan 8.150 nan 0.000 0.444 113 F N -0.188 119.819 119.950 0.096 0.000 2.293 113 F HA 0.050 4.577 4.527 -0.001 0.000 0.297 113 F C 2.147 178.017 175.800 0.117 0.000 1.089 113 F CA 1.060 59.119 58.000 0.099 0.000 1.377 113 F CB -0.493 38.558 39.000 0.086 0.000 1.051 113 F HN 0.220 nan 8.300 nan 0.000 0.511 114 K N 0.888 121.495 120.400 0.346 0.000 2.026 114 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 114 K C 2.236 178.966 176.600 0.217 0.000 1.048 114 K CA 1.515 57.987 56.287 0.308 0.000 0.929 114 K CB -0.114 32.533 32.500 0.244 0.000 0.713 114 K HN 0.115 nan 8.250 nan 0.000 0.439 115 K N 0.015 120.485 120.400 0.115 0.000 2.057 115 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 115 K C 1.985 178.718 176.600 0.222 0.000 1.049 115 K CA 1.204 57.484 56.287 -0.012 0.000 0.931 115 K CB -0.165 32.091 32.500 -0.407 0.000 0.714 115 K HN 0.248 nan 8.250 nan 0.000 0.440 116 A N 0.461 123.513 122.820 0.387 0.000 1.883 116 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 116 A C 1.980 179.685 177.584 0.202 0.000 1.186 116 A CA 1.540 53.814 52.037 0.395 0.000 0.624 116 A CB -0.910 18.304 19.000 0.357 0.000 0.822 116 A HN 0.364 nan 8.150 nan 0.000 0.444 117 F N -0.179 119.841 119.950 0.117 0.000 2.234 117 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 117 F C 2.268 178.085 175.800 0.027 0.000 1.087 117 F CA 1.528 59.393 58.000 -0.225 0.000 1.340 117 F CB -0.073 38.439 39.000 -0.815 0.000 1.031 117 F HN 0.190 nan 8.300 nan 0.000 0.500 118 K N 0.978 121.536 120.400 0.264 0.000 2.074 118 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 118 K C 1.806 178.513 176.600 0.178 0.000 1.048 118 K CA 1.579 58.004 56.287 0.229 0.000 0.926 118 K CB -0.727 31.871 32.500 0.164 0.000 0.713 118 K HN 0.085 nan 8.250 nan 0.000 0.444 119 V N -0.023 119.953 119.914 0.104 0.000 2.317 119 V HA -0.289 3.831 4.120 -0.001 0.000 0.251 119 V C 1.910 177.886 176.094 -0.197 0.000 1.065 119 V CA 2.346 64.597 62.300 -0.081 0.000 1.049 119 V CB -0.693 30.977 31.823 -0.255 0.000 0.651 119 V HN 0.473 nan 8.190 nan 0.000 0.450 120 W N 0.237 121.666 121.300 0.215 0.000 2.525 120 W HA -0.029 4.630 4.660 -0.001 0.000 0.288 120 W C 2.880 179.566 176.519 0.279 0.000 1.200 120 W CA 0.983 58.474 57.345 0.244 0.000 1.349 120 W CB -0.909 28.715 29.460 0.272 0.000 1.102 120 W HN 0.257 nan 8.180 nan 0.000 0.558 121 S N -0.173 115.867 115.700 0.567 0.000 2.442 121 S HA -0.196 4.274 4.470 -0.001 0.000 0.236 121 S C 1.271 176.017 174.600 0.243 0.000 1.007 121 S CA 1.540 59.988 58.200 0.414 0.000 0.965 121 S CB -0.548 62.917 63.200 0.442 0.000 0.773 121 S HN 0.135 nan 8.310 nan 0.000 0.504 122 D N 1.692 122.216 120.400 0.207 0.000 2.219 122 D HA -0.038 4.602 4.640 -0.001 0.000 0.205 122 D C 1.723 178.095 176.300 0.121 0.000 0.970 122 D CA 1.387 55.467 54.000 0.133 0.000 0.851 122 D CB -0.092 40.765 40.800 0.096 0.000 0.943 122 D HN 0.591 nan 8.370 nan 0.000 0.488 123 V N -2.046 117.961 119.914 0.155 0.000 3.271 123 V HA 0.332 4.452 4.120 -0.001 0.000 0.327 123 V C 0.433 176.633 176.094 0.177 0.000 1.389 123 V CA 0.115 62.503 62.300 0.146 0.000 1.156 123 V CB -0.327 31.582 31.823 0.144 0.000 1.103 123 V HN 0.075 nan 8.190 nan 0.000 0.453 124 T N -3.749 110.914 114.554 0.181 0.000 2.739 124 T HA 0.505 4.854 4.350 -0.001 0.000 0.303 124 T C -2.839 171.923 174.700 0.102 0.000 1.389 124 T CA -0.607 61.594 62.100 0.168 0.000 1.001 124 T CB 1.576 70.582 68.868 0.229 0.000 1.436 124 T HN -0.023 nan 8.240 nan 0.000 0.500 125 P HA 0.259 nan 4.420 nan 0.000 0.255 125 P C -0.044 177.212 177.300 -0.072 0.000 1.301 125 P CA -0.252 62.857 63.100 0.016 0.000 0.817 125 P CB -0.089 31.630 31.700 0.031 0.000 1.259 126 L N 1.913 123.072 121.223 -0.107 0.000 2.418 126 L HA 0.182 4.521 4.340 -0.001 0.000 0.274 126 L C 0.696 177.324 176.870 -0.403 0.000 1.135 126 L CA 0.496 55.127 54.840 -0.349 0.000 0.870 126 L CB -0.479 41.380 42.059 -0.333 0.000 1.154 126 L HN 0.028 nan 8.230 nan 0.000 0.462 127 N N 4.292 122.633 118.700 -0.598 0.000 2.354 127 N HA 0.337 5.077 4.740 -0.001 0.000 0.287 127 N C -1.525 173.561 175.510 -0.705 0.000 1.016 127 N CA -0.348 52.440 53.050 -0.437 0.000 0.871 127 N CB 0.973 39.322 38.487 -0.232 0.000 1.299 127 N HN 0.182 nan 8.380 nan 0.000 0.482 128 F N 0.695 120.557 119.950 -0.147 0.000 2.480 128 F HA 0.452 4.978 4.527 -0.001 0.000 0.329 128 F C 0.548 176.252 175.800 -0.159 0.000 1.091 128 F CA -0.485 57.371 58.000 -0.240 0.000 0.972 128 F CB 2.203 40.942 39.000 -0.436 0.000 1.150 128 F HN 0.156 nan 8.300 nan 0.000 0.467 129 T N 2.220 116.734 114.554 -0.066 0.000 2.879 129 T HA 0.332 4.682 4.350 -0.001 0.000 0.290 129 T C -0.631 173.782 174.700 -0.479 0.000 0.993 129 T CA -0.820 61.176 62.100 -0.173 0.000 0.975 129 T CB 1.621 70.393 68.868 -0.160 0.000 0.981 129 T HN 0.529 nan 8.240 nan 0.000 0.439 130 R N 3.520 123.651 120.500 -0.616 0.000 2.340 130 R HA 0.482 4.821 4.340 -0.001 0.000 0.300 130 R C -0.886 175.144 176.300 -0.451 0.000 1.069 130 R CA -0.391 55.123 56.100 -0.976 0.000 0.984 130 R CB 0.308 30.186 30.300 -0.704 0.000 1.003 130 R HN 0.574 nan 8.270 nan 0.000 0.459 131 L N 3.708 124.691 121.223 -0.400 0.000 2.325 131 L HA 0.240 4.580 4.340 -0.001 0.000 0.278 131 L C 1.466 178.280 176.870 -0.092 0.000 1.023 131 L CA -0.793 53.942 54.840 -0.174 0.000 0.811 131 L CB 1.703 43.677 42.059 -0.141 0.000 1.249 131 L HN 0.733 nan 8.230 nan 0.000 0.431 132 H N 1.208 120.239 119.070 -0.064 0.000 2.343 132 H HA 0.076 4.632 4.556 -0.001 0.000 0.303 132 H C -0.331 175.000 175.328 0.006 0.000 1.068 132 H CA 1.216 57.260 56.048 -0.008 0.000 1.359 132 H CB 0.700 30.467 29.762 0.007 0.000 1.402 132 H HN 0.739 nan 8.280 nan 0.000 0.515 133 D N -2.269 118.228 120.400 0.161 0.000 2.758 133 D HA 0.476 5.116 4.640 -0.001 0.000 0.279 133 D C 0.201 176.525 176.300 0.039 0.000 1.111 133 D CA 0.050 54.114 54.000 0.108 0.000 1.109 133 D CB 1.834 42.720 40.800 0.144 0.000 1.428 133 D HN 0.447 nan 8.370 nan 0.000 0.586 134 G N -0.503 108.315 108.800 0.030 0.000 2.642 134 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.231 134 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.231 134 G C -0.676 174.221 174.900 -0.005 0.000 1.338 134 G CA -0.550 44.554 45.100 0.007 0.000 0.883 134 G HN 0.522 nan 8.290 nan 0.000 0.570 135 I N 1.856 122.416 120.570 -0.016 0.000 2.297 135 I HA 0.566 4.736 4.170 -0.001 0.000 0.291 135 I C 0.909 177.006 176.117 -0.033 0.000 1.033 135 I CA -0.024 61.262 61.300 -0.022 0.000 1.253 135 I CB 0.886 38.871 38.000 -0.024 0.000 1.396 135 I HN 0.923 nan 8.210 nan 0.000 0.476 136 A N 5.174 127.974 122.820 -0.034 0.000 2.313 136 A HA 0.420 4.739 4.320 -0.001 0.000 0.323 136 A C 0.605 178.167 177.584 -0.038 0.000 1.133 136 A CA -0.605 51.397 52.037 -0.058 0.000 0.847 136 A CB 0.893 19.849 19.000 -0.073 0.000 1.308 136 A HN 0.716 nan 8.150 nan 0.000 0.475 137 D N -0.082 120.265 120.400 -0.088 0.000 2.097 137 D HA -0.034 4.605 4.640 -0.001 0.000 0.197 137 D C 0.266 176.585 176.300 0.033 0.000 0.984 137 D CA 1.570 55.525 54.000 -0.075 0.000 0.826 137 D CB 0.015 40.569 40.800 -0.410 0.000 0.973 137 D HN 0.472 nan 8.370 nan 0.000 0.460 138 I N 2.365 122.929 120.570 -0.009 0.000 2.310 138 I HA 0.095 4.264 4.170 -0.001 0.000 0.287 138 I C -0.079 176.106 176.117 0.113 0.000 1.073 138 I CA -0.301 61.056 61.300 0.095 0.000 1.216 138 I CB 0.773 38.806 38.000 0.056 0.000 1.415 138 I HN -0.258 nan 8.210 nan 0.000 0.480 139 M N 7.154 126.835 119.600 0.136 0.000 2.108 139 M HA 0.402 4.881 4.480 -0.001 0.000 0.347 139 M C -0.214 176.177 176.300 0.152 0.000 1.326 139 M CA -0.109 55.269 55.300 0.130 0.000 1.126 139 M CB 0.540 33.224 32.600 0.141 0.000 1.606 139 M HN 0.375 nan 8.290 nan 0.000 0.462 140 I N 3.091 123.708 120.570 0.079 0.000 2.385 140 I HA 0.414 4.583 4.170 -0.001 0.000 0.294 140 I C 0.392 176.492 176.117 -0.029 0.000 0.988 140 I CA -0.161 61.132 61.300 -0.013 0.000 1.265 140 I CB 1.323 39.169 38.000 -0.257 0.000 1.388 140 I HN 0.745 nan 8.210 nan 0.000 0.480 141 S N 4.659 120.344 115.700 -0.026 0.000 2.588 141 S HA 0.681 5.151 4.470 -0.001 0.000 0.269 141 S C -1.155 173.348 174.600 -0.161 0.000 1.157 141 S CA -0.892 57.290 58.200 -0.031 0.000 0.824 141 S CB 1.550 64.822 63.200 0.120 0.000 1.126 141 S HN 0.292 nan 8.310 nan 0.000 0.464 142 F N 0.521 120.552 119.950 0.136 0.000 2.477 142 F HA 0.809 5.336 4.527 -0.001 0.000 0.335 142 F C 0.847 176.727 175.800 0.133 0.000 1.130 142 F CA -0.009 58.074 58.000 0.138 0.000 0.948 142 F CB 2.258 41.308 39.000 0.083 0.000 1.154 142 F HN 1.110 nan 8.300 nan 0.000 0.439 143 G N 2.595 111.581 108.800 0.309 0.000 2.708 143 G HA2 0.783 4.743 3.960 -0.001 0.000 0.289 143 G HA3 0.783 4.743 3.960 -0.001 0.000 0.289 143 G C -1.631 173.444 174.900 0.292 0.000 1.416 143 G CA -0.914 44.321 45.100 0.225 0.000 0.829 143 G HN 0.717 nan 8.290 nan 0.000 0.480 144 I N -3.116 117.610 120.570 0.260 0.000 2.785 144 I HA 0.689 4.859 4.170 -0.001 0.000 0.302 144 I C 0.403 176.687 176.117 0.279 0.000 1.069 144 I CA -1.067 60.410 61.300 0.295 0.000 1.045 144 I CB 2.336 40.454 38.000 0.197 0.000 1.236 144 I HN 0.537 nan 8.210 nan 0.000 0.429 145 K N 1.579 122.161 120.400 0.303 0.000 1.824 145 K HA -0.223 4.097 4.320 -0.001 0.000 0.120 145 K C -0.036 176.699 176.600 0.224 0.000 1.268 145 K CA 1.460 57.883 56.287 0.227 0.000 0.420 145 K CB -1.149 31.441 32.500 0.150 0.000 0.586 145 K HN 0.821 nan 8.250 nan 0.000 0.907 146 E N 2.814 123.096 120.200 0.137 0.000 2.217 146 E HA 0.030 4.380 4.350 -0.001 0.000 0.279 146 E C 0.873 177.533 176.600 0.101 0.000 1.068 146 E CA 0.276 56.712 56.400 0.060 0.000 0.882 146 E CB 0.124 29.820 29.700 -0.007 0.000 1.039 146 E HN 0.568 nan 8.360 nan 0.000 0.418 147 H N 1.738 120.754 119.070 -0.090 0.000 3.078 147 H HA 0.315 4.870 4.556 -0.001 0.000 0.263 147 H C 0.753 176.023 175.328 -0.096 0.000 1.177 147 H CA 0.249 56.252 56.048 -0.075 0.000 1.128 147 H CB 0.869 30.585 29.762 -0.078 0.000 1.623 147 H HN 0.601 nan 8.280 nan 0.000 0.592 148 G N 1.131 109.706 108.800 -0.374 0.000 2.174 148 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.140 148 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.140 148 G C -0.932 173.723 174.900 -0.409 0.000 1.031 148 G CA -0.048 44.889 45.100 -0.271 0.000 0.728 148 G HN 0.718 nan 8.290 nan 0.000 0.496 149 D N -1.858 118.199 120.400 -0.571 0.000 2.779 149 D HA 0.469 5.109 4.640 -0.001 0.000 0.331 149 D C 0.186 176.096 176.300 -0.649 0.000 1.331 149 D CA -1.062 52.553 54.000 -0.643 0.000 0.866 149 D CB -0.231 40.265 40.800 -0.507 0.000 1.409 149 D HN -0.113 nan 8.370 nan 0.000 0.486 150 F N -0.792 118.787 119.950 -0.620 0.000 2.772 150 F HA 0.215 4.741 4.527 -0.001 0.000 0.302 150 F C -0.163 174.891 175.800 -1.243 0.000 1.225 150 F CA 0.192 57.645 58.000 -0.911 0.000 1.429 150 F CB -0.530 37.820 39.000 -1.083 0.000 1.104 150 F HN 0.159 nan 8.300 nan 0.000 0.550 151 Y N 0.070 120.292 120.300 -0.129 0.000 2.517 151 Y HA 0.299 4.849 4.550 -0.001 0.000 0.346 151 Y C -2.601 173.145 175.900 -0.257 0.000 1.113 151 Y CA -3.186 54.786 58.100 -0.213 0.000 1.295 151 Y CB 0.183 38.400 38.460 -0.404 0.000 1.094 151 Y HN -0.164 nan 8.280 nan 0.000 0.608 152 P HA 0.159 nan 4.420 nan 0.000 0.274 152 P C -0.436 176.904 177.300 0.066 0.000 1.231 152 P CA -0.076 63.016 63.100 -0.013 0.000 0.790 152 P CB 1.264 32.969 31.700 0.009 0.000 0.951 153 F N 1.269 121.368 119.950 0.249 0.000 2.375 153 F HA 0.136 4.662 4.527 -0.001 0.000 0.313 153 F C 1.514 177.377 175.800 0.104 0.000 1.176 153 F CA -0.147 57.947 58.000 0.157 0.000 1.142 153 F CB -0.067 39.000 39.000 0.111 0.000 1.275 153 F HN 0.314 nan 8.300 nan 0.000 0.544 154 D N -1.373 119.214 120.400 0.310 0.000 2.462 154 D HA 0.417 5.056 4.640 -0.001 0.000 0.221 154 D C 0.711 177.079 176.300 0.112 0.000 1.173 154 D CA 0.213 54.313 54.000 0.167 0.000 0.831 154 D CB 0.057 40.931 40.800 0.123 0.000 1.001 154 D HN 0.781 nan 8.370 nan 0.000 0.499 155 G N 0.511 109.383 108.800 0.120 0.000 2.725 155 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.220 155 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.220 155 G C -2.533 172.374 174.900 0.012 0.000 1.357 155 G CA -0.882 44.258 45.100 0.067 0.000 0.866 155 G HN 0.193 nan 8.290 nan 0.000 0.548 156 P HA 0.309 nan 4.420 nan 0.000 0.263 156 P C 0.816 178.091 177.300 -0.042 0.000 1.168 156 P CA 1.538 64.616 63.100 -0.037 0.000 0.759 156 P CB 0.500 32.190 31.700 -0.017 0.000 0.782 157 S N 1.146 116.797 115.700 -0.082 0.000 3.387 157 S HA -0.070 4.400 4.470 -0.001 0.000 0.633 157 S C 1.027 175.566 174.600 -0.102 0.000 2.641 157 S CA 1.380 59.535 58.200 -0.075 0.000 2.931 157 S CB -1.735 61.477 63.200 0.020 0.000 0.327 157 S HN 1.162 nan 8.310 nan 0.000 1.716 158 G N 0.637 109.406 108.800 -0.051 0.000 2.583 158 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.292 158 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.292 158 G C -0.079 174.779 174.900 -0.069 0.000 1.203 158 G CA 0.265 45.349 45.100 -0.027 0.000 0.987 158 G HN 1.417 nan 8.290 nan 0.000 0.554 159 L N 1.122 122.340 121.223 -0.009 0.000 2.485 159 L HA 0.290 4.630 4.340 -0.001 0.000 0.275 159 L C 1.739 178.524 176.870 -0.142 0.000 1.207 159 L CA -0.100 54.747 54.840 0.012 0.000 0.855 159 L CB 0.377 42.555 42.059 0.198 0.000 1.114 159 L HN 0.505 nan 8.230 nan 0.000 0.485 160 L N 2.540 123.655 121.223 -0.179 0.000 2.467 160 L HA 0.466 4.805 4.340 -0.001 0.000 0.213 160 L C 0.636 177.417 176.870 -0.149 0.000 1.053 160 L CA 0.352 55.034 54.840 -0.263 0.000 0.847 160 L CB 0.219 42.073 42.059 -0.342 0.000 1.075 160 L HN 0.825 nan 8.230 nan 0.000 0.479 161 A N -0.863 121.884 122.820 -0.121 0.000 2.515 161 A HA 0.591 4.910 4.320 -0.001 0.000 0.292 161 A C -1.741 175.823 177.584 -0.033 0.000 1.065 161 A CA -0.570 51.321 52.037 -0.244 0.000 0.641 161 A CB 0.896 19.480 19.000 -0.695 0.000 1.306 161 A HN 0.273 nan 8.150 nan 0.000 0.441 162 H N -0.911 118.046 119.070 -0.189 0.000 3.085 162 H HA 0.821 5.377 4.556 -0.001 0.000 0.356 162 H C -0.991 174.018 175.328 -0.532 0.000 1.178 162 H CA -0.266 55.609 56.048 -0.288 0.000 1.214 162 H CB 1.249 30.840 29.762 -0.285 0.000 1.881 162 H HN 1.696 nan 8.280 nan 0.000 0.538 163 A N 2.626 125.167 122.820 -0.466 0.000 2.401 163 A HA 0.639 4.959 4.320 -0.001 0.000 0.310 163 A C -1.608 175.616 177.584 -0.601 0.000 1.075 163 A CA -0.750 51.000 52.037 -0.479 0.000 0.746 163 A CB 1.247 20.170 19.000 -0.128 0.000 1.277 163 A HN 0.400 nan 8.150 nan 0.000 0.425 164 F N 2.653 122.532 119.950 -0.119 0.000 2.404 164 F HA 0.470 4.997 4.527 -0.001 0.000 0.339 164 F C -1.619 174.065 175.800 -0.193 0.000 1.105 164 F CA -2.212 55.681 58.000 -0.179 0.000 1.087 164 F CB 1.119 40.063 39.000 -0.094 0.000 1.143 164 F HN 0.357 nan 8.300 nan 0.000 0.491 165 P HA 0.021 nan 4.420 nan 0.000 0.271 165 P C -2.659 174.455 177.300 -0.310 0.000 1.238 165 P CA -1.079 61.779 63.100 -0.403 0.000 0.794 165 P CB -0.221 30.826 31.700 -1.089 0.000 0.959 166 P HA 0.154 nan 4.420 nan 0.000 0.263 166 P C 0.396 177.224 177.300 -0.786 0.000 1.175 166 P CA 1.396 63.824 63.100 -1.120 0.000 0.761 166 P CB -0.225 30.764 31.700 -1.185 0.000 0.794 167 G N 2.918 111.198 108.800 -0.868 0.000 2.341 167 G HA2 0.303 4.262 3.960 -0.001 0.000 0.293 167 G HA3 0.303 4.262 3.960 -0.001 0.000 0.293 167 G C -3.337 171.485 174.900 -0.131 0.000 1.298 167 G CA -0.765 44.116 45.100 -0.364 0.000 0.868 167 G HN 0.325 nan 8.290 nan 0.000 0.540 168 P HA 0.293 nan 4.420 nan 0.000 0.301 168 P C 0.721 178.031 177.300 0.018 0.000 1.309 168 P CA 0.041 63.166 63.100 0.041 0.000 0.782 168 P CB 1.143 32.852 31.700 0.016 0.000 1.282 169 N N -1.193 117.498 118.700 -0.016 0.000 1.866 169 N HA -0.325 4.414 4.740 -0.001 0.000 0.151 169 N C 1.230 176.657 175.510 -0.138 0.000 0.464 169 N CA 2.139 55.115 53.050 -0.123 0.000 1.302 169 N CB -1.598 36.806 38.487 -0.138 0.000 1.343 169 N HN 0.450 nan 8.380 nan 0.000 0.418 170 Y N 1.861 122.107 120.300 -0.090 0.000 2.544 170 Y HA 0.226 4.775 4.550 -0.001 0.000 0.286 170 Y C 1.830 177.690 175.900 -0.067 0.000 1.141 170 Y CA 0.720 58.717 58.100 -0.170 0.000 1.299 170 Y CB -0.251 37.880 38.460 -0.547 0.000 1.030 170 Y HN 0.349 nan 8.280 nan 0.000 0.543 171 G N -0.357 108.506 108.800 0.106 0.000 2.391 171 G HA2 0.287 4.246 3.960 -0.001 0.000 0.234 171 G HA3 0.287 4.246 3.960 -0.001 0.000 0.234 171 G C 1.251 176.330 174.900 0.299 0.000 1.284 171 G CA 0.395 45.560 45.100 0.109 0.000 0.873 171 G HN 0.647 nan 8.290 nan 0.000 0.549 172 G N 1.789 110.790 108.800 0.335 0.000 2.257 172 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.267 172 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.267 172 G C 0.374 175.510 174.900 0.394 0.000 0.984 172 G CA 0.729 46.167 45.100 0.563 0.000 0.626 172 G HN 0.838 nan 8.290 nan 0.000 0.540 173 D N 1.010 121.629 120.400 0.366 0.000 2.399 173 D HA 0.593 5.232 4.640 -0.001 0.000 0.241 173 D C 0.507 176.847 176.300 0.068 0.000 1.133 173 D CA 1.122 55.283 54.000 0.267 0.000 0.890 173 D CB 1.259 42.271 40.800 0.354 0.000 1.201 173 D HN 0.864 nan 8.370 nan 0.000 0.432 174 A N 2.241 125.039 122.820 -0.037 0.000 2.343 174 A HA 0.549 4.868 4.320 -0.001 0.000 0.308 174 A C -1.111 176.302 177.584 -0.285 0.000 1.092 174 A CA -0.644 51.232 52.037 -0.268 0.000 0.751 174 A CB 0.713 19.676 19.000 -0.062 0.000 1.203 174 A HN 0.693 nan 8.150 nan 0.000 0.452 175 H N 0.557 119.314 119.070 -0.521 0.000 2.538 175 H HA 0.618 5.173 4.556 -0.001 0.000 0.353 175 H C -1.512 173.422 175.328 -0.657 0.000 1.109 175 H CA -0.499 55.322 56.048 -0.378 0.000 1.192 175 H CB 1.960 31.589 29.762 -0.221 0.000 1.555 175 H HN 0.585 nan 8.280 nan 0.000 0.518 176 F N 0.599 120.447 119.950 -0.171 0.000 2.508 176 F HA 0.115 4.641 4.527 -0.001 0.000 0.325 176 F C 0.221 175.887 175.800 -0.223 0.000 1.090 176 F CA -1.028 56.786 58.000 -0.309 0.000 0.945 176 F CB 1.470 40.039 39.000 -0.720 0.000 1.156 176 F HN 0.513 nan 8.300 nan 0.000 0.463 177 D N 2.133 122.266 120.400 -0.445 0.000 2.346 177 D HA -0.032 4.608 4.640 -0.001 0.000 0.260 177 D C 0.491 176.948 176.300 0.262 0.000 1.252 177 D CA 0.280 53.899 54.000 -0.636 0.000 0.895 177 D CB 0.520 40.752 40.800 -0.946 0.000 1.097 177 D HN 0.445 nan 8.370 nan 0.000 0.489 178 D N 2.577 123.174 120.400 0.329 0.000 2.358 178 D HA -0.076 4.564 4.640 -0.001 0.000 0.241 178 D C 0.146 176.578 176.300 0.221 0.000 1.094 178 D CA 0.175 54.418 54.000 0.405 0.000 0.907 178 D CB 0.243 41.235 40.800 0.320 0.000 0.893 178 D HN 0.360 nan 8.370 nan 0.000 0.528 179 D N -0.093 120.378 120.400 0.118 0.000 2.363 179 D HA 0.035 4.675 4.640 -0.001 0.000 0.214 179 D C 0.205 176.462 176.300 -0.073 0.000 1.093 179 D CA 0.124 54.143 54.000 0.032 0.000 0.837 179 D CB 0.544 41.367 40.800 0.037 0.000 0.948 179 D HN 0.204 nan 8.370 nan 0.000 0.507 180 E N -0.327 119.769 120.200 -0.173 0.000 2.239 180 E HA 0.324 4.674 4.350 -0.001 0.000 0.261 180 E C -0.161 176.134 176.600 -0.508 0.000 1.016 180 E CA -0.376 55.748 56.400 -0.459 0.000 0.882 180 E CB 0.998 30.097 29.700 -1.002 0.000 1.190 180 E HN -0.218 nan 8.360 nan 0.000 0.415 181 T N 1.580 115.862 114.554 -0.453 0.000 2.832 181 T HA 0.257 4.606 4.350 -0.001 0.000 0.313 181 T C -0.548 173.924 174.700 -0.381 0.000 1.035 181 T CA -0.472 61.449 62.100 -0.299 0.000 0.950 181 T CB -0.211 68.560 68.868 -0.161 0.000 0.984 181 T HN 0.174 nan 8.240 nan 0.000 0.486 182 W N 2.105 123.406 121.300 0.001 0.000 2.261 182 W HA 0.542 5.202 4.660 -0.001 0.000 0.323 182 W C 0.951 177.452 176.519 -0.029 0.000 1.243 182 W CA -0.339 57.003 57.345 -0.005 0.000 1.210 182 W CB 0.969 30.409 29.460 -0.033 0.000 1.149 182 W HN 0.420 nan 8.180 nan 0.000 0.562 183 T N -0.024 114.661 114.554 0.217 0.000 2.812 183 T HA 0.305 4.654 4.350 -0.001 0.000 0.294 183 T C 0.568 175.337 174.700 0.115 0.000 1.159 183 T CA -0.574 61.590 62.100 0.108 0.000 1.008 183 T CB 1.417 70.304 68.868 0.031 0.000 1.289 183 T HN 0.266 nan 8.240 nan 0.000 0.514 184 S N 0.400 116.144 115.700 0.073 0.000 2.456 184 S HA 0.222 4.692 4.470 -0.001 0.000 0.224 184 S C 1.086 175.747 174.600 0.102 0.000 1.035 184 S CA -0.076 58.171 58.200 0.079 0.000 0.940 184 S CB 0.090 63.313 63.200 0.039 0.000 0.799 184 S HN 0.627 nan 8.310 nan 0.000 0.508 185 S N 1.832 117.561 115.700 0.048 0.000 2.598 185 S HA 0.190 4.659 4.470 -0.001 0.000 0.267 185 S C 1.567 176.103 174.600 -0.107 0.000 1.189 185 S CA -0.020 58.180 58.200 -0.001 0.000 1.010 185 S CB 0.575 63.745 63.200 -0.049 0.000 1.084 185 S HN 0.539 nan 8.310 nan 0.000 0.541 186 S N -0.403 115.077 115.700 -0.367 0.000 2.501 186 S HA 0.128 4.598 4.470 -0.001 0.000 0.220 186 S C 0.316 174.619 174.600 -0.496 0.000 0.997 186 S CA 0.102 57.731 58.200 -0.952 0.000 0.919 186 S CB -0.159 62.285 63.200 -1.259 0.000 0.778 186 S HN 0.330 nan 8.310 nan 0.000 0.523 187 K N 2.388 122.618 120.400 -0.283 0.000 2.355 187 K HA 0.445 4.765 4.320 -0.001 0.000 0.270 187 K C 1.373 177.845 176.600 -0.213 0.000 1.003 187 K CA 0.949 57.109 56.287 -0.212 0.000 0.957 187 K CB -0.132 32.281 32.500 -0.144 0.000 0.939 187 K HN 0.371 nan 8.250 nan 0.000 0.482 188 G N 2.047 110.686 108.800 -0.268 0.000 2.550 188 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.277 188 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.277 188 G C -1.012 173.559 174.900 -0.549 0.000 1.190 188 G CA -0.096 44.786 45.100 -0.363 0.000 0.971 188 G HN 0.511 nan 8.290 nan 0.000 0.559 189 Y N 1.512 121.614 120.300 -0.329 0.000 2.345 189 Y HA 0.450 5.000 4.550 -0.001 0.000 0.331 189 Y C 0.752 176.597 175.900 -0.091 0.000 0.959 189 Y CA -0.624 57.212 58.100 -0.441 0.000 1.204 189 Y CB 1.399 39.376 38.460 -0.806 0.000 1.135 189 Y HN 0.598 nan 8.280 nan 0.000 0.477 190 N N 4.924 123.763 118.700 0.232 0.000 2.438 190 N HA -0.039 4.701 4.740 -0.001 0.000 0.267 190 N C 1.046 176.774 175.510 0.362 0.000 1.222 190 N CA 0.263 53.511 53.050 0.330 0.000 0.930 190 N CB 0.727 39.487 38.487 0.455 0.000 1.083 190 N HN 0.926 nan 8.380 nan 0.000 0.476 191 L N 4.618 126.052 121.223 0.351 0.000 1.990 191 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 191 L C 2.033 178.926 176.870 0.038 0.000 1.072 191 L CA 1.650 56.598 54.840 0.181 0.000 0.755 191 L CB -0.458 41.577 42.059 -0.039 0.000 0.889 191 L HN 0.612 nan 8.230 nan 0.000 0.432 192 F N 0.562 120.477 119.950 -0.058 0.000 2.091 192 F HA -0.295 4.232 4.527 -0.001 0.000 0.299 192 F C 2.140 177.892 175.800 -0.081 0.000 1.103 192 F CA 1.847 59.794 58.000 -0.088 0.000 1.228 192 F CB -0.680 38.273 39.000 -0.078 0.000 0.984 192 F HN -0.018 nan 8.300 nan 0.000 0.477 193 L N -0.413 120.462 121.223 -0.580 0.000 1.994 193 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 193 L C 2.474 179.200 176.870 -0.241 0.000 1.071 193 L CA 1.354 55.807 54.840 -0.645 0.000 0.745 193 L CB -0.983 40.946 42.059 -0.217 0.000 0.892 193 L HN 0.040 nan 8.230 nan 0.000 0.431 194 V N 0.087 120.024 119.914 0.039 0.000 2.392 194 V HA -0.296 3.824 4.120 -0.001 0.000 0.249 194 V C 2.692 178.822 176.094 0.061 0.000 1.059 194 V CA 1.805 64.192 62.300 0.144 0.000 1.051 194 V CB -0.921 31.113 31.823 0.352 0.000 0.658 194 V HN 0.490 nan 8.190 nan 0.000 0.455 195 A N -0.080 122.700 122.820 -0.067 0.000 1.897 195 A HA -0.015 4.304 4.320 -0.001 0.000 0.215 195 A C 2.459 179.627 177.584 -0.692 0.000 1.181 195 A CA 1.762 53.571 52.037 -0.380 0.000 0.620 195 A CB -0.755 18.091 19.000 -0.257 0.000 0.821 195 A HN 0.544 nan 8.150 nan 0.000 0.443 196 A N -0.511 122.089 122.820 -0.366 0.000 1.892 196 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 196 A C 2.030 179.694 177.584 0.133 0.000 1.188 196 A CA 2.320 54.284 52.037 -0.121 0.000 0.631 196 A CB -1.047 17.685 19.000 -0.446 0.000 0.822 196 A HN 0.810 nan 8.150 nan 0.000 0.447 197 H N -0.516 118.506 119.070 -0.081 0.000 2.293 197 H HA -0.113 4.442 4.556 -0.001 0.000 0.300 197 H C 2.018 177.241 175.328 -0.175 0.000 1.082 197 H CA 1.914 57.948 56.048 -0.022 0.000 1.308 197 H CB 0.023 29.774 29.762 -0.019 0.000 1.375 197 H HN 0.375 nan 8.280 nan 0.000 0.495 198 E N 0.099 120.233 120.200 -0.110 0.000 2.118 198 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 198 E C 2.020 178.517 176.600 -0.172 0.000 0.992 198 E CA 0.817 57.089 56.400 -0.213 0.000 0.804 198 E CB -0.379 29.077 29.700 -0.406 0.000 0.741 198 E HN 0.530 nan 8.360 nan 0.000 0.458 199 F N 0.410 120.271 119.950 -0.149 0.000 2.325 199 F HA 0.055 4.581 4.527 -0.001 0.000 0.299 199 F C 2.409 177.953 175.800 -0.426 0.000 1.090 199 F CA 0.737 58.585 58.000 -0.253 0.000 1.392 199 F CB -1.291 37.462 39.000 -0.412 0.000 1.053 199 F HN 0.046 nan 8.300 nan 0.000 0.521 200 G N -0.383 108.201 108.800 -0.361 0.000 2.446 200 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 200 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 200 G C 1.608 176.334 174.900 -0.289 0.000 1.168 200 G CA 0.965 45.630 45.100 -0.725 0.000 0.771 200 G HN 0.315 nan 8.290 nan 0.000 0.551 201 H N 0.730 119.715 119.070 -0.141 0.000 2.352 201 H HA -0.013 4.543 4.556 -0.001 0.000 0.299 201 H C 3.010 178.366 175.328 0.046 0.000 1.097 201 H CA 1.359 57.399 56.048 -0.014 0.000 1.311 201 H CB -0.553 29.155 29.762 -0.090 0.000 1.377 201 H HN 0.274 nan 8.280 nan 0.000 0.504 202 S N 0.278 116.101 115.700 0.205 0.000 2.399 202 S HA -0.049 4.421 4.470 -0.001 0.000 0.231 202 S C 2.226 177.093 174.600 0.445 0.000 1.022 202 S CA 0.567 58.956 58.200 0.315 0.000 0.983 202 S CB -0.124 63.303 63.200 0.378 0.000 0.803 202 S HN 0.285 nan 8.310 nan 0.000 0.480 203 L N 0.090 121.481 121.223 0.281 0.000 2.554 203 L HA 0.191 4.531 4.340 -0.001 0.000 0.226 203 L C 1.685 178.763 176.870 0.346 0.000 1.137 203 L CA 0.565 55.635 54.840 0.383 0.000 0.863 203 L CB -0.305 41.809 42.059 0.091 0.000 0.985 203 L HN 0.520 nan 8.230 nan 0.000 0.451 204 G N -0.008 108.947 108.800 0.258 0.000 2.175 204 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.182 204 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.182 204 G C 0.042 175.137 174.900 0.326 0.000 1.003 204 G CA -0.633 44.672 45.100 0.343 0.000 0.666 204 G HN 0.123 nan 8.290 nan 0.000 0.506 205 L N 1.668 122.998 121.223 0.179 0.000 2.281 205 L HA 0.430 4.769 4.340 -0.001 0.000 0.285 205 L C 0.597 177.439 176.870 -0.046 0.000 1.074 205 L CA -0.720 54.110 54.840 -0.017 0.000 0.817 205 L CB 1.021 43.029 42.059 -0.084 0.000 1.168 205 L HN 0.162 nan 8.230 nan 0.000 0.434 206 D N 1.490 121.614 120.400 -0.459 0.000 2.425 206 D HA 0.137 4.777 4.640 -0.001 0.000 0.274 206 D C -0.041 176.195 176.300 -0.106 0.000 1.242 206 D CA -0.265 53.426 54.000 -0.515 0.000 1.060 206 D CB 0.539 40.850 40.800 -0.814 0.000 1.112 206 D HN 0.380 nan 8.370 nan 0.000 0.561 207 H N -0.983 118.117 119.070 0.050 0.000 2.607 207 H HA 0.324 4.880 4.556 -0.001 0.000 0.367 207 H C -0.056 175.314 175.328 0.070 0.000 1.181 207 H CA -0.264 55.840 56.048 0.093 0.000 1.402 207 H CB 1.017 30.827 29.762 0.080 0.000 1.474 207 H HN 0.042 nan 8.280 nan 0.000 0.596 208 S N 0.081 115.955 115.700 0.290 0.000 2.664 208 S HA 0.222 4.692 4.470 -0.001 0.000 0.304 208 S C 0.731 175.509 174.600 0.296 0.000 1.099 208 S CA -0.831 57.521 58.200 0.254 0.000 1.003 208 S CB 1.250 64.624 63.200 0.290 0.000 1.092 208 S HN 0.686 nan 8.310 nan 0.000 0.525 209 K N 0.432 120.980 120.400 0.247 0.000 2.334 209 K HA 0.130 4.449 4.320 -0.001 0.000 0.195 209 K C -0.201 176.581 176.600 0.305 0.000 1.045 209 K CA 0.049 56.506 56.287 0.283 0.000 1.004 209 K CB 0.088 32.670 32.500 0.137 0.000 0.837 209 K HN 0.533 nan 8.250 nan 0.000 0.510 210 D N 2.508 123.023 120.400 0.192 0.000 2.368 210 D HA -0.022 4.618 4.640 -0.001 0.000 0.268 210 D C -1.565 174.594 176.300 -0.235 0.000 1.298 210 D CA -1.809 52.204 54.000 0.021 0.000 0.938 210 D CB 1.125 41.953 40.800 0.046 0.000 1.101 210 D HN 0.018 nan 8.370 nan 0.000 0.509 211 P HA -0.094 nan 4.420 nan 0.000 0.226 211 P C 0.986 177.863 177.300 -0.706 0.000 1.146 211 P CA 0.711 63.005 63.100 -1.343 0.000 0.773 211 P CB 0.266 31.501 31.700 -0.775 0.000 0.772 212 G N -0.892 107.707 108.800 -0.334 0.000 3.020 212 G HA2 0.336 4.295 3.960 -0.001 0.000 0.217 212 G HA3 0.336 4.295 3.960 -0.001 0.000 0.217 212 G C 0.616 175.481 174.900 -0.058 0.000 1.144 212 G CA 0.247 45.246 45.100 -0.169 0.000 0.760 212 G HN 0.445 nan 8.290 nan 0.000 0.548 213 A N 0.226 123.048 122.820 0.003 0.000 2.371 213 A HA 0.523 4.843 4.320 -0.001 0.000 0.257 213 A C 1.331 179.050 177.584 0.226 0.000 1.089 213 A CA -0.482 51.636 52.037 0.134 0.000 0.794 213 A CB 0.780 19.902 19.000 0.204 0.000 1.029 213 A HN 0.377 nan 8.150 nan 0.000 0.488 214 L N 2.156 123.526 121.223 0.245 0.000 2.083 214 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 214 L C 1.681 178.821 176.870 0.450 0.000 1.083 214 L CA 1.855 56.886 54.840 0.318 0.000 0.752 214 L CB -0.314 41.926 42.059 0.302 0.000 0.899 214 L HN 0.658 nan 8.230 nan 0.000 0.433 215 M N -0.712 119.110 119.600 0.369 0.000 2.682 215 M HA 0.031 4.510 4.480 -0.001 0.000 0.235 215 M C 0.334 176.927 176.300 0.488 0.000 1.114 215 M CA -0.284 55.193 55.300 0.296 0.000 1.053 215 M CB -1.630 31.069 32.600 0.165 0.000 1.599 215 M HN 0.153 nan 8.290 nan 0.000 0.520 216 F N 4.270 124.389 119.950 0.281 0.000 2.572 216 F HA 0.057 4.584 4.527 -0.000 0.000 0.370 216 F C -1.048 174.828 175.800 0.127 0.000 1.103 216 F CA -1.317 56.779 58.000 0.160 0.000 1.286 216 F CB 0.786 39.838 39.000 0.086 0.000 1.105 216 F HN 0.051 nan 8.300 nan 0.000 0.583 217 P HA -0.058 nan 4.420 nan 0.000 0.251 217 P C -0.491 176.510 177.300 -0.498 0.000 1.251 217 P CA 0.923 63.541 63.100 -0.803 0.000 0.763 217 P CB -0.213 30.892 31.700 -0.992 0.000 1.067 218 I N -0.192 120.180 120.570 -0.330 0.000 2.466 218 I HA 0.219 4.389 4.170 -0.001 0.000 0.289 218 I C -0.028 176.155 176.117 0.110 0.000 1.026 218 I CA -2.161 59.111 61.300 -0.047 0.000 1.078 218 I CB 0.989 39.037 38.000 0.081 0.000 1.249 218 I HN -0.111 nan 8.210 nan 0.000 0.429 219 Y N 5.990 126.295 120.300 0.009 0.000 2.397 219 Y HA 0.432 4.981 4.550 -0.000 0.000 0.335 219 Y C -0.225 175.743 175.900 0.114 0.000 1.213 219 Y CA 0.881 59.014 58.100 0.057 0.000 1.391 219 Y CB 0.801 39.337 38.460 0.128 0.000 1.293 219 Y HN 0.652 nan 8.280 nan 0.000 0.557 220 T N 5.804 119.845 114.554 -0.856 0.000 3.159 220 T HA 0.127 4.477 4.350 -0.001 0.000 0.343 220 T C -1.985 172.280 174.700 -0.724 0.000 1.364 220 T CA -0.650 61.075 62.100 -0.625 0.000 1.102 220 T CB 0.460 69.204 68.868 -0.208 0.000 1.263 220 T HN 0.560 nan 8.240 nan 0.000 0.477 221 Y N 1.935 121.900 120.300 -0.558 0.000 2.301 221 Y HA 0.665 5.214 4.550 -0.001 0.000 0.325 221 Y C 0.539 176.376 175.900 -0.105 0.000 1.203 221 Y CA 0.276 58.215 58.100 -0.269 0.000 1.255 221 Y CB 1.357 39.760 38.460 -0.095 0.000 1.232 221 Y HN 0.750 nan 8.280 nan 0.000 0.501 228 M N 7.065 126.078 119.600 -0.979 0.000 2.106 228 M HA 0.387 4.866 4.480 -0.001 0.000 0.288 228 M C -1.321 174.402 176.300 -0.961 0.000 0.941 228 M CA -0.943 53.953 55.300 -0.673 0.000 0.934 228 M CB 1.758 34.139 32.600 -0.365 0.000 1.551 228 M HN 0.521 nan 8.290 nan 0.000 0.437 229 L N 6.332 127.189 121.223 -0.609 0.000 2.654 229 L HA 0.223 4.562 4.340 -0.001 0.000 0.271 229 L C -2.191 174.524 176.870 -0.257 0.000 1.169 229 L CA -0.747 53.876 54.840 -0.363 0.000 0.947 229 L CB -0.213 41.727 42.059 -0.199 0.000 1.232 229 L HN 0.372 nan 8.230 nan 0.000 0.486 230 P HA -0.030 nan 4.420 nan 0.000 0.265 230 P C 0.227 177.506 177.300 -0.035 0.000 1.187 230 P CA 0.162 63.198 63.100 -0.107 0.000 0.766 230 P CB 0.554 32.225 31.700 -0.049 0.000 0.820 231 D N 1.727 122.114 120.400 -0.021 0.000 2.149 231 D HA -0.258 4.382 4.640 -0.001 0.000 0.194 231 D C 1.444 177.788 176.300 0.073 0.000 1.001 231 D CA 1.612 55.623 54.000 0.018 0.000 0.849 231 D CB -0.256 40.554 40.800 0.017 0.000 0.939 231 D HN 0.412 nan 8.370 nan 0.000 0.449 232 D N -0.285 120.173 120.400 0.096 0.000 2.123 232 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 232 D C 1.249 177.682 176.300 0.221 0.000 0.992 232 D CA 1.505 55.614 54.000 0.182 0.000 0.833 232 D CB -0.296 40.600 40.800 0.161 0.000 0.954 232 D HN 0.358 nan 8.370 nan 0.000 0.455 233 D N -0.811 119.691 120.400 0.171 0.000 2.123 233 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 233 D C 2.294 178.707 176.300 0.189 0.000 0.976 233 D CA 0.750 54.882 54.000 0.220 0.000 0.831 233 D CB -0.053 40.875 40.800 0.213 0.000 0.974 233 D HN 0.068 nan 8.370 nan 0.000 0.469 234 V N 1.146 121.124 119.914 0.105 0.000 2.332 234 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 234 V C 2.326 178.459 176.094 0.065 0.000 1.055 234 V CA 1.558 63.915 62.300 0.095 0.000 1.038 234 V CB -0.436 31.415 31.823 0.047 0.000 0.651 234 V HN 0.246 nan 8.190 nan 0.000 0.450 235 Q N 0.040 119.865 119.800 0.043 0.000 2.170 235 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 235 Q C 2.334 178.106 176.000 -0.381 0.000 0.976 235 Q CA 1.730 57.524 55.803 -0.014 0.000 0.858 235 Q CB -0.885 27.953 28.738 0.166 0.000 0.907 235 Q HN 0.690 nan 8.270 nan 0.000 0.433 236 G N 1.923 110.404 108.800 -0.532 0.000 2.524 236 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.215 236 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.215 236 G C 1.484 176.125 174.900 -0.432 0.000 1.239 236 G CA 1.269 45.771 45.100 -0.996 0.000 0.798 236 G HN 0.418 nan 8.290 nan 0.000 0.557 237 I N -0.277 120.271 120.570 -0.037 0.000 2.361 237 I HA -0.105 4.065 4.170 -0.001 0.000 0.251 237 I C 2.515 178.691 176.117 0.099 0.000 1.133 237 I CA 1.281 62.656 61.300 0.124 0.000 1.413 237 I CB -0.954 37.286 38.000 0.399 0.000 1.073 237 I HN 0.193 nan 8.210 nan 0.000 0.424 238 Q N 0.605 120.441 119.800 0.059 0.000 2.291 238 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 238 Q C 2.353 178.342 176.000 -0.020 0.000 0.976 238 Q CA 1.506 57.344 55.803 0.059 0.000 0.875 238 Q CB -0.249 28.520 28.738 0.052 0.000 0.927 238 Q HN 0.683 nan 8.270 nan 0.000 0.450 239 S N -0.387 115.242 115.700 -0.119 0.000 2.515 239 S HA -0.055 4.414 4.470 -0.001 0.000 0.231 239 S C 1.391 175.904 174.600 -0.145 0.000 0.987 239 S CA 0.595 58.723 58.200 -0.121 0.000 0.936 239 S CB 0.226 63.300 63.200 -0.208 0.000 0.766 239 S HN 0.189 nan 8.310 nan 0.000 0.528 240 L N -0.833 120.251 121.223 -0.232 0.000 2.653 240 L HA 0.472 4.812 4.340 -0.001 0.000 0.230 240 L C 0.648 177.128 176.870 -0.651 0.000 1.055 240 L CA 0.830 55.381 54.840 -0.483 0.000 0.880 240 L CB -0.299 41.338 42.059 -0.703 0.000 1.195 240 L HN 0.305 nan 8.230 nan 0.000 0.492 241 Y N -0.677 119.653 120.300 0.050 0.000 2.527 241 Y HA 0.623 5.172 4.550 -0.001 0.000 0.247 241 Y C 1.387 177.319 175.900 0.052 0.000 1.138 241 Y CA -0.267 57.870 58.100 0.061 0.000 1.228 241 Y CB 0.087 38.600 38.460 0.087 0.000 1.252 241 Y HN 0.064 nan 8.280 nan 0.000 0.531 242 G N 1.486 110.363 108.800 0.128 0.000 2.782 242 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.228 242 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.228 242 G C -2.958 172.017 174.900 0.125 0.000 1.372 242 G CA -0.704 44.456 45.100 0.100 0.000 0.862 242 G HN 0.045 nan 8.290 nan 0.000 0.547 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.156 63.100 0.093 0.000 0.800 243 P CB 0.000 31.742 31.700 0.070 0.000 0.726