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 2ozr_1_F DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGD 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 83 Y HA 0.000 nan 4.550 nan 0.000 0.201 83 Y C 0.000 175.850 175.900 -0.084 0.000 1.272 83 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 83 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 84 N N 0.560 119.270 118.700 0.018 0.000 2.277 84 N HA 0.629 5.368 4.740 -0.001 0.000 0.286 84 N C -0.886 174.582 175.510 -0.070 0.000 1.140 84 N CA -0.327 52.666 53.050 -0.096 0.000 0.799 84 N CB 3.094 41.482 38.487 -0.164 0.000 1.596 84 N HN 0.785 nan 8.380 nan 0.000 0.473 85 V N -1.423 118.438 119.914 -0.088 0.000 3.553 85 V HA 0.675 4.794 4.120 -0.001 0.000 0.287 85 V C -0.307 175.553 176.094 -0.389 0.000 1.111 85 V CA -0.479 61.717 62.300 -0.173 0.000 0.950 85 V CB 0.180 32.015 31.823 0.020 0.000 1.243 85 V HN 0.408 nan 8.190 nan 0.000 0.443 86 F N 2.107 122.068 119.950 0.018 0.000 2.371 86 F HA 0.611 5.138 4.527 -0.001 0.000 0.363 86 F C -1.822 173.974 175.800 -0.008 0.000 1.122 86 F CA -1.952 56.048 58.000 -0.001 0.000 1.129 86 F CB 0.548 39.545 39.000 -0.006 0.000 1.173 86 F HN 0.405 nan 8.300 nan 0.000 0.489 87 P HA 0.335 nan 4.420 nan 0.000 0.274 87 P C -0.696 176.641 177.300 0.062 0.000 1.231 87 P CA -0.477 62.660 63.100 0.062 0.000 0.790 87 P CB 1.223 32.936 31.700 0.021 0.000 0.951 88 R N 0.146 120.659 120.500 0.022 0.000 2.854 88 R HA 0.597 4.936 4.340 -0.001 0.000 0.271 88 R C -0.441 175.827 176.300 -0.054 0.000 0.996 88 R CA -0.694 55.398 56.100 -0.013 0.000 0.961 88 R CB 1.822 32.112 30.300 -0.016 0.000 1.182 88 R HN 0.423 nan 8.270 nan 0.000 0.479 89 T N 2.036 116.532 114.554 -0.098 0.000 2.770 89 T HA 0.365 4.714 4.350 -0.001 0.000 0.283 89 T C 0.581 175.176 174.700 -0.176 0.000 0.988 89 T CA -0.706 61.306 62.100 -0.147 0.000 0.957 89 T CB 0.661 69.404 68.868 -0.208 0.000 0.930 89 T HN 0.408 nan 8.240 nan 0.000 0.443 90 L N 1.900 123.028 121.223 -0.158 0.000 3.202 90 L HA 0.555 4.894 4.340 -0.001 0.000 0.278 90 L C 0.163 176.922 176.870 -0.184 0.000 1.268 90 L CA -0.611 54.138 54.840 -0.152 0.000 1.034 90 L CB -0.180 41.813 42.059 -0.110 0.000 1.407 90 L HN 0.576 nan 8.230 nan 0.000 0.581 91 K N 0.462 120.736 120.400 -0.210 0.000 2.578 91 K HA 0.152 4.471 4.320 -0.001 0.000 0.263 91 K C -1.911 174.672 176.600 -0.029 0.000 0.973 91 K CA -0.492 55.702 56.287 -0.156 0.000 0.909 91 K CB 0.940 33.262 32.500 -0.296 0.000 1.326 91 K HN 0.035 nan 8.250 nan 0.000 0.440 92 W N 4.154 125.624 121.300 0.284 0.000 2.607 92 W HA 0.031 4.690 4.660 -0.001 0.000 0.336 92 W C 1.115 177.736 176.519 0.171 0.000 1.439 92 W CA -0.029 57.432 57.345 0.194 0.000 1.346 92 W CB 0.708 30.255 29.460 0.145 0.000 1.425 92 W HN 0.579 nan 8.180 nan 0.000 0.565 93 S N 2.031 117.885 115.700 0.255 0.000 2.537 93 S HA -0.139 4.330 4.470 -0.001 0.000 0.240 93 S C 0.690 175.385 174.600 0.158 0.000 0.981 93 S CA 0.838 59.132 58.200 0.156 0.000 0.948 93 S CB -0.434 62.820 63.200 0.090 0.000 0.759 93 S HN 0.525 nan 8.310 nan 0.000 0.531 94 K N -0.526 119.992 120.400 0.197 0.000 2.316 94 K HA 0.547 4.866 4.320 -0.001 0.000 0.234 94 K C 0.133 176.772 176.600 0.066 0.000 1.054 94 K CA -0.952 55.399 56.287 0.107 0.000 0.879 94 K CB 0.635 33.175 32.500 0.066 0.000 1.252 94 K HN -0.170 nan 8.250 nan 0.000 0.471 95 M N 0.109 119.692 119.600 -0.027 0.000 2.304 95 M HA 0.156 4.635 4.480 -0.001 0.000 0.281 95 M C -0.517 175.641 176.300 -0.237 0.000 1.014 95 M CA 0.126 55.353 55.300 -0.121 0.000 1.054 95 M CB -0.360 32.199 32.600 -0.069 0.000 1.551 95 M HN 0.573 nan 8.290 nan 0.000 0.548 96 N N 1.929 120.515 118.700 -0.191 0.000 3.083 96 N HA 0.396 5.136 4.740 -0.001 0.000 0.260 96 N C -0.857 174.494 175.510 -0.265 0.000 1.163 96 N CA 0.082 53.000 53.050 -0.221 0.000 1.060 96 N CB 0.298 38.705 38.487 -0.132 0.000 1.345 96 N HN 0.200 nan 8.380 nan 0.000 0.515 97 L N 0.531 121.500 121.223 -0.423 0.000 2.395 97 L HA 0.425 4.764 4.340 -0.001 0.000 0.269 97 L C 0.891 177.613 176.870 -0.248 0.000 1.133 97 L CA -0.502 54.088 54.840 -0.416 0.000 0.812 97 L CB 0.777 42.470 42.059 -0.610 0.000 1.125 97 L HN 0.344 nan 8.230 nan 0.000 0.452 98 T N -0.849 113.572 114.554 -0.222 0.000 2.925 98 T HA 0.644 4.993 4.350 -0.001 0.000 0.285 98 T C -0.733 173.884 174.700 -0.138 0.000 1.021 98 T CA -0.649 61.347 62.100 -0.174 0.000 1.042 98 T CB 1.644 70.417 68.868 -0.160 0.000 1.037 98 T HN 0.490 nan 8.240 nan 0.000 0.481 99 Y N -0.496 119.631 120.300 -0.289 0.000 2.581 99 Y HA 0.834 5.383 4.550 -0.002 0.000 0.345 99 Y C -0.744 175.044 175.900 -0.187 0.000 1.036 99 Y CA -1.606 56.328 58.100 -0.276 0.000 1.042 99 Y CB 1.786 39.983 38.460 -0.439 0.000 1.289 99 Y HN 0.964 nan 8.280 nan 0.000 0.471 100 R N 2.643 123.100 120.500 -0.072 0.000 2.604 100 R HA 0.632 4.971 4.340 -0.001 0.000 0.281 100 R C -2.032 174.244 176.300 -0.039 0.000 1.020 100 R CA -0.805 55.217 56.100 -0.130 0.000 0.899 100 R CB 1.647 31.901 30.300 -0.076 0.000 1.205 100 R HN 0.943 nan 8.270 nan 0.000 0.450 101 I N 5.320 125.845 120.570 -0.074 0.000 2.291 101 I HA 0.128 4.297 4.170 -0.001 0.000 0.290 101 I C 1.167 177.249 176.117 -0.058 0.000 1.050 101 I CA -0.453 60.778 61.300 -0.115 0.000 1.245 101 I CB 1.702 39.594 38.000 -0.180 0.000 1.405 101 I HN 0.497 nan 8.210 nan 0.000 0.478 102 V N 5.579 125.478 119.914 -0.025 0.000 2.379 102 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 102 V C 0.606 176.761 176.094 0.102 0.000 1.044 102 V CA 1.520 63.847 62.300 0.046 0.000 1.036 102 V CB -0.923 30.930 31.823 0.049 0.000 0.664 102 V HN 0.996 nan 8.190 nan 0.000 0.453 103 N N -2.416 116.342 118.700 0.098 0.000 3.039 103 N HA 0.394 5.133 4.740 -0.001 0.000 0.257 103 N C -1.544 174.049 175.510 0.137 0.000 1.497 103 N CA -0.874 52.297 53.050 0.203 0.000 0.861 103 N CB 1.149 39.752 38.487 0.193 0.000 1.479 103 N HN 0.014 nan 8.380 nan 0.000 0.547 104 Y N -1.450 118.860 120.300 0.017 0.000 2.545 104 Y HA 0.564 5.113 4.550 -0.001 0.000 0.348 104 Y C 0.492 176.065 175.900 -0.544 0.000 1.002 104 Y CA -0.842 57.099 58.100 -0.264 0.000 1.039 104 Y CB 2.311 40.513 38.460 -0.429 0.000 1.271 104 Y HN 0.643 nan 8.280 nan 0.000 0.467 105 T N 3.049 117.010 114.554 -0.989 0.000 2.919 105 T HA 0.148 4.497 4.350 -0.001 0.000 0.302 105 T C -1.714 172.835 174.700 -0.251 0.000 1.031 105 T CA -1.417 60.257 62.100 -0.709 0.000 1.127 105 T CB 0.659 69.010 68.868 -0.862 0.000 0.952 105 T HN 0.438 nan 8.240 nan 0.000 0.540 106 P HA -0.007 nan 4.420 nan 0.000 0.220 106 P C 0.738 178.016 177.300 -0.037 0.000 1.148 106 P CA 0.760 63.831 63.100 -0.048 0.000 0.803 106 P CB 0.159 31.848 31.700 -0.019 0.000 0.782 107 D N -1.579 118.799 120.400 -0.038 0.000 2.363 107 D HA 0.065 4.704 4.640 -0.001 0.000 0.220 107 D C 0.922 177.216 176.300 -0.010 0.000 0.994 107 D CA 0.909 54.903 54.000 -0.011 0.000 0.890 107 D CB 0.125 40.939 40.800 0.024 0.000 0.906 107 D HN 0.273 nan 8.370 nan 0.000 0.530 108 M N -0.639 118.945 119.600 -0.027 0.000 2.618 108 M HA 0.161 4.640 4.480 -0.001 0.000 0.281 108 M C -0.222 176.081 176.300 0.004 0.000 1.267 108 M CA -0.721 54.570 55.300 -0.015 0.000 0.845 108 M CB 2.744 35.326 32.600 -0.031 0.000 1.732 108 M HN -0.255 nan 8.290 nan 0.000 0.461 109 T N -2.846 111.725 114.554 0.028 0.000 2.860 109 T HA 0.196 4.545 4.350 -0.001 0.000 0.299 109 T C 0.796 175.568 174.700 0.119 0.000 1.045 109 T CA 0.015 62.159 62.100 0.073 0.000 1.071 109 T CB 0.525 69.423 68.868 0.049 0.000 0.985 109 T HN 0.656 nan 8.240 nan 0.000 0.537 110 H N 0.886 119.905 119.070 -0.085 0.000 2.321 110 H HA -0.071 4.485 4.556 -0.001 0.000 0.295 110 H C 2.642 178.028 175.328 0.097 0.000 1.102 110 H CA 2.227 58.205 56.048 -0.116 0.000 1.266 110 H CB -0.721 28.822 29.762 -0.365 0.000 1.363 110 H HN 0.710 nan 8.280 nan 0.000 0.492 111 S N -0.104 115.700 115.700 0.172 0.000 2.359 111 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 111 S C 2.008 176.665 174.600 0.094 0.000 1.035 111 S CA 1.610 59.885 58.200 0.124 0.000 1.018 111 S CB -0.106 63.136 63.200 0.070 0.000 0.876 111 S HN 0.524 nan 8.310 nan 0.000 0.448 112 E N -0.168 120.069 120.200 0.061 0.000 2.106 112 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 112 E C 2.116 178.696 176.600 -0.034 0.000 0.984 112 E CA 1.309 57.716 56.400 0.012 0.000 0.806 112 E CB -0.106 29.594 29.700 -0.000 0.000 0.750 112 E HN 0.373 nan 8.360 nan 0.000 0.458 113 V N 1.292 121.200 119.914 -0.009 0.000 2.237 113 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 113 V C 1.976 178.002 176.094 -0.113 0.000 1.046 113 V CA 2.073 64.287 62.300 -0.143 0.000 1.007 113 V CB -0.530 31.318 31.823 0.042 0.000 0.638 113 V HN 0.223 nan 8.190 nan 0.000 0.445 114 E N 0.068 120.389 120.200 0.202 0.000 2.097 114 E HA -0.306 4.043 4.350 -0.001 0.000 0.196 114 E C 2.240 178.955 176.600 0.193 0.000 1.000 114 E CA 1.785 58.364 56.400 0.298 0.000 0.804 114 E CB -0.235 29.654 29.700 0.315 0.000 0.740 114 E HN 0.531 nan 8.360 nan 0.000 0.454 115 K N 0.530 120.986 120.400 0.094 0.000 2.057 115 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 115 K C 2.094 178.687 176.600 -0.012 0.000 1.049 115 K CA 1.222 57.536 56.287 0.045 0.000 0.931 115 K CB -0.122 32.386 32.500 0.013 0.000 0.714 115 K HN 0.128 nan 8.250 nan 0.000 0.440 116 A N 0.465 123.223 122.820 -0.103 0.000 1.877 116 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 116 A C 2.004 179.545 177.584 -0.071 0.000 1.186 116 A CA 1.437 53.384 52.037 -0.151 0.000 0.620 116 A CB -0.887 17.916 19.000 -0.329 0.000 0.822 116 A HN 0.398 nan 8.150 nan 0.000 0.443 117 F N -0.296 119.681 119.950 0.045 0.000 2.146 117 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 117 F C 2.426 178.290 175.800 0.107 0.000 1.096 117 F CA 1.441 59.472 58.000 0.051 0.000 1.275 117 F CB -0.168 38.888 39.000 0.093 0.000 1.008 117 F HN 0.100 nan 8.300 nan 0.000 0.480 118 K N 0.681 121.280 120.400 0.332 0.000 2.044 118 K HA -0.268 4.051 4.320 -0.001 0.000 0.210 118 K C 2.101 178.816 176.600 0.192 0.000 1.049 118 K CA 1.724 58.178 56.287 0.279 0.000 0.927 118 K CB -0.199 32.428 32.500 0.212 0.000 0.713 118 K HN 0.086 nan 8.250 nan 0.000 0.443 119 K N -0.115 120.345 120.400 0.100 0.000 2.148 119 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 119 K C 1.944 178.647 176.600 0.171 0.000 1.050 119 K CA 1.056 57.349 56.287 0.011 0.000 0.942 119 K CB -0.020 32.284 32.500 -0.327 0.000 0.724 119 K HN 0.167 nan 8.250 nan 0.000 0.446 120 A N 0.322 123.291 122.820 0.249 0.000 1.930 120 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 120 A C 1.857 179.450 177.584 0.014 0.000 1.175 120 A CA 1.116 53.216 52.037 0.106 0.000 0.627 120 A CB -0.667 18.342 19.000 0.015 0.000 0.815 120 A HN 0.329 nan 8.150 nan 0.000 0.443 121 F N -0.168 119.810 119.950 0.047 0.000 2.206 121 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 121 F C 2.305 178.117 175.800 0.020 0.000 1.090 121 F CA 1.533 59.378 58.000 -0.257 0.000 1.323 121 F CB 0.006 38.578 39.000 -0.715 0.000 1.028 121 F HN 0.132 nan 8.300 nan 0.000 0.492 122 K N 0.457 120.992 120.400 0.225 0.000 2.147 122 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 122 K C 2.043 178.726 176.600 0.139 0.000 1.049 122 K CA 0.914 57.316 56.287 0.191 0.000 0.936 122 K CB -0.249 32.325 32.500 0.124 0.000 0.722 122 K HN 0.098 nan 8.250 nan 0.000 0.446 123 V N 0.118 120.051 119.914 0.032 0.000 2.407 123 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 123 V C 1.478 177.486 176.094 -0.143 0.000 1.055 123 V CA 1.851 64.076 62.300 -0.126 0.000 1.049 123 V CB -0.345 31.258 31.823 -0.368 0.000 0.662 123 V HN 0.467 nan 8.190 nan 0.000 0.455 124 W N -0.329 121.088 121.300 0.194 0.000 2.525 124 W HA -0.045 4.615 4.660 -0.001 0.000 0.288 124 W C 2.669 179.331 176.519 0.239 0.000 1.200 124 W CA 0.807 58.282 57.345 0.217 0.000 1.349 124 W CB -0.404 29.195 29.460 0.233 0.000 1.102 124 W HN 0.272 nan 8.180 nan 0.000 0.558 125 S N -0.760 115.249 115.700 0.514 0.000 2.607 125 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 125 S C 1.038 175.767 174.600 0.215 0.000 0.969 125 S CA 0.998 59.410 58.200 0.353 0.000 0.927 125 S CB -0.257 63.191 63.200 0.414 0.000 0.772 125 S HN 0.037 nan 8.310 nan 0.000 0.533 126 D N 1.522 122.041 120.400 0.198 0.000 2.289 126 D HA 0.044 4.683 4.640 -0.001 0.000 0.207 126 D C 1.826 178.203 176.300 0.128 0.000 0.966 126 D CA 1.060 55.141 54.000 0.136 0.000 0.868 126 D CB 0.483 41.350 40.800 0.111 0.000 0.943 126 D HN 0.525 nan 8.370 nan 0.000 0.514 127 V N -2.305 117.708 119.914 0.165 0.000 3.578 127 V HA 0.301 4.420 4.120 -0.001 0.000 0.290 127 V C 0.719 176.918 176.094 0.175 0.000 1.376 127 V CA 0.333 62.729 62.300 0.161 0.000 1.083 127 V CB -0.086 31.843 31.823 0.176 0.000 0.911 127 V HN 0.053 nan 8.190 nan 0.000 0.433 128 T N -3.071 111.591 114.554 0.180 0.000 2.907 128 T HA 0.593 4.942 4.350 -0.001 0.000 0.290 128 T C -2.355 172.400 174.700 0.092 0.000 1.066 128 T CA -1.493 60.702 62.100 0.159 0.000 1.012 128 T CB 1.839 70.812 68.868 0.176 0.000 1.184 128 T HN 0.036 nan 8.240 nan 0.000 0.522 129 P HA 0.186 nan 4.420 nan 0.000 0.245 129 P C 0.314 177.576 177.300 -0.063 0.000 1.212 129 P CA -0.089 63.023 63.100 0.021 0.000 0.774 129 P CB -0.126 31.600 31.700 0.043 0.000 0.999 130 L N 0.872 122.016 121.223 -0.133 0.000 2.490 130 L HA 0.082 4.421 4.340 -0.001 0.000 0.274 130 L C 1.059 177.680 176.870 -0.415 0.000 1.201 130 L CA 0.502 55.122 54.840 -0.368 0.000 0.869 130 L CB -0.202 41.556 42.059 -0.502 0.000 1.123 130 L HN 0.053 nan 8.230 nan 0.000 0.484 131 N N 2.379 120.717 118.700 -0.604 0.000 2.272 131 N HA 0.494 5.233 4.740 -0.001 0.000 0.305 131 N C -1.666 173.389 175.510 -0.758 0.000 1.103 131 N CA -0.454 52.324 53.050 -0.453 0.000 0.791 131 N CB 1.738 40.075 38.487 -0.250 0.000 1.356 131 N HN 0.192 nan 8.380 nan 0.000 0.486 132 F N 0.372 120.237 119.950 -0.141 0.000 2.539 132 F HA 0.357 4.883 4.527 -0.002 0.000 0.318 132 F C 0.012 175.726 175.800 -0.143 0.000 1.135 132 F CA -0.423 57.436 58.000 -0.234 0.000 0.915 132 F CB 2.212 40.958 39.000 -0.423 0.000 1.176 132 F HN 0.132 nan 8.300 nan 0.000 0.440 133 T N 2.457 117.006 114.554 -0.009 0.000 2.812 133 T HA 0.413 4.762 4.350 -0.001 0.000 0.282 133 T C -0.476 174.021 174.700 -0.339 0.000 0.990 133 T CA -0.797 61.240 62.100 -0.106 0.000 0.960 133 T CB 1.608 70.412 68.868 -0.107 0.000 0.948 133 T HN 0.524 nan 8.240 nan 0.000 0.438 134 R N 3.420 123.635 120.500 -0.474 0.000 2.234 134 R HA 0.473 4.812 4.340 -0.001 0.000 0.324 134 R C -0.726 175.342 176.300 -0.385 0.000 1.054 134 R CA -0.446 55.145 56.100 -0.849 0.000 0.912 134 R CB 0.146 29.972 30.300 -0.791 0.000 1.030 134 R HN 0.585 nan 8.270 nan 0.000 0.455 135 L N 4.305 125.307 121.223 -0.368 0.000 2.325 135 L HA 0.272 4.611 4.340 -0.001 0.000 0.279 135 L C 1.237 178.032 176.870 -0.125 0.000 1.054 135 L CA -0.729 54.029 54.840 -0.137 0.000 0.804 135 L CB 1.665 43.659 42.059 -0.109 0.000 1.200 135 L HN 0.775 nan 8.230 nan 0.000 0.436 136 H N 0.229 119.259 119.070 -0.068 0.000 2.486 136 H HA 0.068 4.623 4.556 -0.001 0.000 0.287 136 H C -0.588 174.746 175.328 0.011 0.000 1.010 136 H CA 0.441 56.483 56.048 -0.011 0.000 1.324 136 H CB 0.871 30.639 29.762 0.010 0.000 1.446 136 H HN 0.701 nan 8.280 nan 0.000 0.537 137 D N -1.179 119.287 120.400 0.109 0.000 2.636 137 D HA 0.470 5.109 4.640 -0.001 0.000 0.275 137 D C 0.605 176.925 176.300 0.034 0.000 1.130 137 D CA -0.189 53.850 54.000 0.066 0.000 1.031 137 D CB 1.220 42.060 40.800 0.067 0.000 1.451 137 D HN 0.281 nan 8.370 nan 0.000 0.505 138 G N -1.031 107.788 108.800 0.031 0.000 2.725 138 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.220 138 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.220 138 G C -0.789 174.122 174.900 0.018 0.000 1.357 138 G CA -0.458 44.655 45.100 0.022 0.000 0.866 138 G HN 0.653 nan 8.290 nan 0.000 0.548 139 I N 1.401 121.981 120.570 0.017 0.000 2.353 139 I HA 0.589 4.758 4.170 -0.001 0.000 0.293 139 I C 0.921 177.040 176.117 0.002 0.000 0.992 139 I CA -0.092 61.221 61.300 0.022 0.000 1.268 139 I CB 1.353 39.375 38.000 0.037 0.000 1.387 139 I HN 0.988 nan 8.210 nan 0.000 0.478 140 A N 4.724 127.542 122.820 -0.004 0.000 2.350 140 A HA 0.390 4.710 4.320 -0.001 0.000 0.318 140 A C 0.585 178.157 177.584 -0.020 0.000 1.132 140 A CA -0.619 51.396 52.037 -0.038 0.000 0.811 140 A CB 0.884 19.840 19.000 -0.072 0.000 1.313 140 A HN 0.766 nan 8.150 nan 0.000 0.454 141 D N 0.082 120.433 120.400 -0.083 0.000 2.106 141 D HA -0.112 4.527 4.640 -0.001 0.000 0.191 141 D C 0.315 176.587 176.300 -0.045 0.000 0.997 141 D CA 1.768 55.694 54.000 -0.122 0.000 0.834 141 D CB -0.047 40.457 40.800 -0.493 0.000 0.956 141 D HN 0.501 nan 8.370 nan 0.000 0.448 142 I N 2.069 122.588 120.570 -0.086 0.000 2.337 142 I HA 0.103 4.272 4.170 -0.001 0.000 0.285 142 I C -0.050 176.096 176.117 0.049 0.000 1.041 142 I CA -0.351 60.954 61.300 0.008 0.000 1.199 142 I CB 0.954 38.924 38.000 -0.050 0.000 1.370 142 I HN -0.226 nan 8.210 nan 0.000 0.470 143 M N 7.199 126.842 119.600 0.072 0.000 2.105 143 M HA 0.426 4.905 4.480 -0.001 0.000 0.350 143 M C -0.332 176.015 176.300 0.078 0.000 1.308 143 M CA -0.155 55.186 55.300 0.068 0.000 1.108 143 M CB 0.933 33.584 32.600 0.084 0.000 1.622 143 M HN 0.397 nan 8.290 nan 0.000 0.468 144 I N 3.210 123.795 120.570 0.025 0.000 2.354 144 I HA 0.383 4.552 4.170 -0.001 0.000 0.292 144 I C 0.107 176.188 176.117 -0.060 0.000 0.989 144 I CA -0.189 61.083 61.300 -0.046 0.000 1.188 144 I CB 1.483 39.306 38.000 -0.295 0.000 1.342 144 I HN 0.736 nan 8.210 nan 0.000 0.457 145 S N 4.984 120.676 115.700 -0.014 0.000 2.579 145 S HA 0.688 5.157 4.470 -0.001 0.000 0.272 145 S C -1.050 173.457 174.600 -0.154 0.000 1.141 145 S CA -0.843 57.336 58.200 -0.035 0.000 0.843 145 S CB 1.593 64.800 63.200 0.012 0.000 1.122 145 S HN 0.265 nan 8.310 nan 0.000 0.468 146 F N 0.557 120.527 119.950 0.034 0.000 2.469 146 F HA 0.837 5.363 4.527 -0.001 0.000 0.332 146 F C 0.991 176.801 175.800 0.016 0.000 1.103 146 F CA 0.176 58.197 58.000 0.035 0.000 0.979 146 F CB 2.322 41.324 39.000 0.004 0.000 1.137 146 F HN 1.129 nan 8.300 nan 0.000 0.463 147 G N 2.267 111.167 108.800 0.166 0.000 2.623 147 G HA2 0.658 4.617 3.960 -0.001 0.000 0.290 147 G HA3 0.658 4.617 3.960 -0.001 0.000 0.290 147 G C -1.850 173.162 174.900 0.188 0.000 1.437 147 G CA -0.847 44.335 45.100 0.137 0.000 0.798 147 G HN 0.766 nan 8.290 nan 0.000 0.488 148 I N -2.865 117.848 120.570 0.237 0.000 2.892 148 I HA 0.751 4.920 4.170 -0.001 0.000 0.306 148 I C 0.434 176.760 176.117 0.347 0.000 1.078 148 I CA -1.064 60.403 61.300 0.277 0.000 1.032 148 I CB 2.258 40.358 38.000 0.166 0.000 1.229 148 I HN 0.599 nan 8.210 nan 0.000 0.435 149 K N 1.445 122.065 120.400 0.366 0.000 1.931 149 K HA -0.290 4.029 4.320 -0.001 0.000 0.126 149 K C 0.142 176.907 176.600 0.275 0.000 1.372 149 K CA 1.562 58.019 56.287 0.284 0.000 0.483 149 K CB -1.209 31.390 32.500 0.165 0.000 0.562 149 K HN 0.980 nan 8.250 nan 0.000 0.923 150 E N 3.381 123.648 120.200 0.112 0.000 2.159 150 E HA 0.011 4.360 4.350 -0.001 0.000 0.272 150 E C 0.574 177.151 176.600 -0.039 0.000 1.138 150 E CA 0.360 56.732 56.400 -0.046 0.000 0.915 150 E CB -0.149 29.507 29.700 -0.074 0.000 1.028 150 E HN 0.528 nan 8.360 nan 0.000 0.423 151 H N 3.210 122.244 119.070 -0.060 0.000 2.567 151 H HA 0.356 4.911 4.556 -0.001 0.000 0.267 151 H C 0.750 176.009 175.328 -0.116 0.000 1.148 151 H CA 0.008 56.023 56.048 -0.055 0.000 1.031 151 H CB 0.369 30.125 29.762 -0.010 0.000 1.691 151 H HN 0.613 nan 8.280 nan 0.000 0.588 152 G N 2.409 110.994 108.800 -0.360 0.000 2.163 152 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.213 152 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.213 152 G C 0.261 175.027 174.900 -0.224 0.000 0.991 152 G CA 0.337 45.276 45.100 -0.269 0.000 0.653 152 G HN 0.573 nan 8.290 nan 0.000 0.518 153 D N -1.476 118.728 120.400 -0.326 0.000 2.479 153 D HA 0.360 4.999 4.640 -0.001 0.000 0.216 153 D C 1.215 177.649 176.300 0.224 0.000 1.110 153 D CA -0.001 54.051 54.000 0.086 0.000 0.841 153 D CB -0.195 40.803 40.800 0.329 0.000 1.040 153 D HN 0.653 nan 8.370 nan 0.000 0.505 154 F N -1.173 118.794 119.950 0.028 0.000 2.699 154 F HA -0.215 4.312 4.527 -0.001 0.000 0.343 154 F C -0.576 175.117 175.800 -0.178 0.000 0.633 154 F CA 0.084 58.054 58.000 -0.050 0.000 1.365 154 F CB -2.381 36.592 39.000 -0.045 0.000 1.795 154 F HN 0.071 nan 8.300 nan 0.000 0.304 155 Y N 1.786 122.045 120.300 -0.068 0.000 2.902 155 Y HA 0.381 4.930 4.550 -0.002 0.000 0.353 155 Y C -1.892 173.912 175.900 -0.160 0.000 1.116 155 Y CA -2.470 55.539 58.100 -0.151 0.000 1.222 155 Y CB 0.231 38.469 38.460 -0.370 0.000 1.302 155 Y HN -0.164 nan 8.280 nan 0.000 0.590 156 P HA 0.050 nan 4.420 nan 0.000 0.274 156 P C -0.386 176.972 177.300 0.097 0.000 1.237 156 P CA -0.034 63.062 63.100 -0.007 0.000 0.793 156 P CB 1.126 32.843 31.700 0.029 0.000 0.977 157 F N 0.855 120.989 119.950 0.307 0.000 2.362 157 F HA 0.201 4.727 4.527 -0.001 0.000 0.311 157 F C 1.619 177.493 175.800 0.123 0.000 1.161 157 F CA 0.051 58.172 58.000 0.202 0.000 1.085 157 F CB 0.206 39.292 39.000 0.143 0.000 1.311 157 F HN 0.336 nan 8.300 nan 0.000 0.524 158 D N -1.027 119.564 120.400 0.319 0.000 2.563 158 D HA 0.326 4.965 4.640 -0.001 0.000 0.237 158 D C 0.668 177.029 176.300 0.101 0.000 1.282 158 D CA 0.413 54.514 54.000 0.168 0.000 0.816 158 D CB 0.075 40.956 40.800 0.135 0.000 1.066 158 D HN 0.755 nan 8.370 nan 0.000 0.501 159 G N 1.320 110.177 108.800 0.095 0.000 2.693 159 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.226 159 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.226 159 G C -2.641 172.254 174.900 -0.008 0.000 1.354 159 G CA -0.767 44.358 45.100 0.041 0.000 0.873 159 G HN 0.224 nan 8.290 nan 0.000 0.562 160 P HA 0.348 nan 4.420 nan 0.000 0.264 160 P C 0.667 177.944 177.300 -0.038 0.000 1.183 160 P CA 1.458 64.532 63.100 -0.043 0.000 0.763 160 P CB 0.560 32.243 31.700 -0.028 0.000 0.807 161 S N 1.176 116.840 115.700 -0.060 0.000 3.569 161 S HA -0.037 4.432 4.470 -0.001 0.000 0.635 161 S C 1.024 175.567 174.600 -0.095 0.000 2.396 161 S CA 0.911 59.079 58.200 -0.053 0.000 2.612 161 S CB -1.869 61.341 63.200 0.016 0.000 0.331 161 S HN 1.113 nan 8.310 nan 0.000 1.764 162 G N 0.810 109.573 108.800 -0.061 0.000 2.596 162 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.304 162 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.304 162 G C -0.051 174.803 174.900 -0.077 0.000 1.189 162 G CA 0.431 45.506 45.100 -0.041 0.000 0.986 162 G HN 1.435 nan 8.290 nan 0.000 0.548 163 L N 1.490 122.708 121.223 -0.008 0.000 2.499 163 L HA 0.286 4.625 4.340 -0.001 0.000 0.273 163 L C 1.760 178.570 176.870 -0.100 0.000 1.195 163 L CA -0.096 54.764 54.840 0.033 0.000 0.882 163 L CB 0.489 42.681 42.059 0.221 0.000 1.133 163 L HN 0.493 nan 8.230 nan 0.000 0.483 164 L N 2.939 124.078 121.223 -0.141 0.000 2.445 164 L HA 0.475 4.815 4.340 -0.001 0.000 0.207 164 L C 0.694 177.493 176.870 -0.119 0.000 1.053 164 L CA 0.310 55.005 54.840 -0.241 0.000 0.841 164 L CB 0.111 41.966 42.059 -0.341 0.000 1.074 164 L HN 0.787 nan 8.230 nan 0.000 0.479 165 A N -0.876 121.890 122.820 -0.089 0.000 2.566 165 A HA 0.614 4.933 4.320 -0.001 0.000 0.290 165 A C -1.615 175.926 177.584 -0.071 0.000 1.071 165 A CA -0.570 51.322 52.037 -0.242 0.000 0.658 165 A CB 1.057 19.710 19.000 -0.578 0.000 1.285 165 A HN 0.320 nan 8.150 nan 0.000 0.427 166 H N -1.168 117.850 119.070 -0.086 0.000 3.037 166 H HA 0.873 5.428 4.556 -0.001 0.000 0.355 166 H C -0.755 174.319 175.328 -0.424 0.000 1.263 166 H CA -0.571 55.338 56.048 -0.232 0.000 1.129 166 H CB 1.654 31.262 29.762 -0.256 0.000 1.861 166 H HN 1.614 nan 8.280 nan 0.000 0.546 167 A N 1.524 124.188 122.820 -0.260 0.000 2.539 167 A HA 0.597 4.916 4.320 -0.001 0.000 0.296 167 A C -1.835 175.508 177.584 -0.401 0.000 1.073 167 A CA -0.768 51.107 52.037 -0.269 0.000 0.700 167 A CB 1.526 20.486 19.000 -0.067 0.000 1.296 167 A HN 0.420 nan 8.150 nan 0.000 0.405 168 F N 1.279 121.143 119.950 -0.143 0.000 2.399 168 F HA 0.514 5.040 4.527 -0.002 0.000 0.334 168 F C -1.904 173.861 175.800 -0.058 0.000 1.097 168 F CA -1.917 56.001 58.000 -0.136 0.000 1.076 168 F CB 1.034 39.967 39.000 -0.112 0.000 1.162 168 F HN 0.292 nan 8.300 nan 0.000 0.495 169 P HA 0.003 nan 4.420 nan 0.000 0.270 169 P C -2.459 174.807 177.300 -0.058 0.000 1.221 169 P CA -0.559 62.538 63.100 -0.005 0.000 0.788 169 P CB -0.130 31.535 31.700 -0.059 0.000 0.904 170 P HA 0.204 nan 4.420 nan 0.000 0.271 170 P C 0.558 177.461 177.300 -0.662 0.000 1.238 170 P CA 0.870 63.471 63.100 -0.830 0.000 0.794 170 P CB 0.070 31.128 31.700 -1.070 0.000 0.959 171 G N -0.389 107.860 108.800 -0.918 0.000 2.301 171 G HA2 0.016 3.975 3.960 -0.001 0.000 0.194 171 G HA3 0.016 3.975 3.960 -0.001 0.000 0.194 171 G C -3.038 171.772 174.900 -0.149 0.000 1.266 171 G CA -0.486 44.378 45.100 -0.393 0.000 1.210 171 G HN 0.571 nan 8.290 nan 0.000 0.524 172 P HA 0.424 nan 4.420 nan 0.000 0.287 172 P C 0.548 177.866 177.300 0.030 0.000 1.279 172 P CA 0.115 63.227 63.100 0.019 0.000 0.867 172 P CB 1.409 33.103 31.700 -0.010 0.000 1.127 173 N N -0.022 118.715 118.700 0.061 0.000 1.911 173 N HA -0.299 4.440 4.740 -0.001 0.000 0.160 173 N C 1.192 176.786 175.510 0.140 0.000 0.585 173 N CA 1.733 54.819 53.050 0.061 0.000 1.293 173 N CB -1.871 36.587 38.487 -0.048 0.000 1.355 173 N HN 0.451 nan 8.380 nan 0.000 0.425 174 Y N 2.447 122.636 120.300 -0.185 0.000 2.651 174 Y HA 0.117 4.667 4.550 -0.001 0.000 0.296 174 Y C 1.835 177.555 175.900 -0.301 0.000 1.150 174 Y CA 0.651 58.511 58.100 -0.400 0.000 1.348 174 Y CB -0.962 36.995 38.460 -0.839 0.000 0.983 174 Y HN 0.401 nan 8.280 nan 0.000 0.555 175 G N -0.332 108.499 108.800 0.052 0.000 2.298 175 G HA2 0.354 4.313 3.960 -0.001 0.000 0.263 175 G HA3 0.354 4.313 3.960 -0.001 0.000 0.263 175 G C 1.148 176.260 174.900 0.353 0.000 1.229 175 G CA 0.442 45.614 45.100 0.121 0.000 0.976 175 G HN 0.595 nan 8.290 nan 0.000 0.459 176 G N 2.561 111.602 108.800 0.401 0.000 2.217 176 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.246 176 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.246 176 G C 0.241 175.327 174.900 0.311 0.000 0.990 176 G CA 0.222 45.655 45.100 0.555 0.000 0.627 176 G HN 0.757 nan 8.290 nan 0.000 0.522 177 D N 1.226 121.764 120.400 0.229 0.000 2.399 177 D HA 0.577 5.217 4.640 -0.001 0.000 0.241 177 D C 0.537 176.844 176.300 0.012 0.000 1.133 177 D CA 1.186 55.246 54.000 0.101 0.000 0.890 177 D CB 1.347 42.142 40.800 -0.009 0.000 1.201 177 D HN 0.917 nan 8.370 nan 0.000 0.432 178 A N 2.360 125.143 122.820 -0.063 0.000 2.356 178 A HA 0.553 4.872 4.320 -0.001 0.000 0.310 178 A C -1.097 176.328 177.584 -0.265 0.000 1.075 178 A CA -0.667 51.245 52.037 -0.209 0.000 0.746 178 A CB 0.805 19.797 19.000 -0.014 0.000 1.221 178 A HN 0.688 nan 8.150 nan 0.000 0.443 179 H N 0.641 119.478 119.070 -0.387 0.000 2.529 179 H HA 0.578 5.133 4.556 -0.001 0.000 0.348 179 H C -1.578 173.375 175.328 -0.625 0.000 1.079 179 H CA -0.498 55.337 56.048 -0.355 0.000 1.198 179 H CB 1.878 31.522 29.762 -0.196 0.000 1.521 179 H HN 0.565 nan 8.280 nan 0.000 0.514 180 F N 0.972 120.709 119.950 -0.354 0.000 2.458 180 F HA 0.113 4.639 4.527 -0.001 0.000 0.336 180 F C 0.430 175.961 175.800 -0.447 0.000 1.114 180 F CA -0.999 56.708 58.000 -0.489 0.000 0.987 180 F CB 1.203 39.650 39.000 -0.921 0.000 1.130 180 F HN 0.513 nan 8.300 nan 0.000 0.458 181 D N 2.451 122.473 120.400 -0.630 0.000 2.346 181 D HA -0.042 4.597 4.640 -0.001 0.000 0.260 181 D C 0.426 176.795 176.300 0.115 0.000 1.252 181 D CA 0.424 53.947 54.000 -0.794 0.000 0.895 181 D CB 0.549 40.739 40.800 -1.016 0.000 1.097 181 D HN 0.481 nan 8.370 nan 0.000 0.489 182 D N 2.507 123.012 120.400 0.175 0.000 2.336 182 D HA -0.048 4.591 4.640 -0.001 0.000 0.229 182 D C 0.399 176.766 176.300 0.112 0.000 1.061 182 D CA 0.057 54.245 54.000 0.313 0.000 0.875 182 D CB 0.387 41.356 40.800 0.282 0.000 0.904 182 D HN 0.407 nan 8.370 nan 0.000 0.525 183 D N 0.183 120.592 120.400 0.015 0.000 2.349 183 D HA -0.027 4.612 4.640 -0.001 0.000 0.215 183 D C 0.335 176.564 176.300 -0.119 0.000 1.016 183 D CA 0.356 54.337 54.000 -0.032 0.000 0.870 183 D CB 0.478 41.270 40.800 -0.014 0.000 0.917 183 D HN 0.226 nan 8.370 nan 0.000 0.524 184 E N 0.414 120.479 120.200 -0.225 0.000 2.373 184 E HA 0.149 4.498 4.350 -0.001 0.000 0.263 184 E C 0.019 176.285 176.600 -0.557 0.000 1.073 184 E CA 0.078 56.185 56.400 -0.488 0.000 0.894 184 E CB 0.727 29.835 29.700 -0.986 0.000 1.008 184 E HN -0.161 nan 8.360 nan 0.000 0.420 185 T N 2.620 116.890 114.554 -0.473 0.000 2.727 185 T HA 0.217 4.566 4.350 -0.001 0.000 0.298 185 T C -0.421 174.021 174.700 -0.429 0.000 0.942 185 T CA -0.368 61.526 62.100 -0.343 0.000 0.997 185 T CB -0.069 68.673 68.868 -0.209 0.000 0.917 185 T HN 0.208 nan 8.240 nan 0.000 0.487 186 W N 2.949 124.236 121.300 -0.023 0.000 2.351 186 W HA 0.503 5.162 4.660 -0.002 0.000 0.311 186 W C 0.943 177.429 176.519 -0.055 0.000 1.168 186 W CA -0.702 56.627 57.345 -0.025 0.000 1.200 186 W CB 0.998 30.433 29.460 -0.040 0.000 1.221 186 W HN 0.639 nan 8.180 nan 0.000 0.519 187 T N -1.916 112.753 114.554 0.192 0.000 2.804 187 T HA 0.477 4.827 4.350 -0.001 0.000 0.290 187 T C 0.296 175.055 174.700 0.099 0.000 1.099 187 T CA -0.708 61.441 62.100 0.082 0.000 1.011 187 T CB 1.417 70.283 68.868 -0.002 0.000 1.291 187 T HN 0.302 nan 8.240 nan 0.000 0.523 188 S N -0.552 115.182 115.700 0.057 0.000 2.601 188 S HA 0.474 4.943 4.470 -0.001 0.000 0.244 188 S C 0.640 175.288 174.600 0.081 0.000 1.001 188 S CA -0.020 58.224 58.200 0.073 0.000 0.984 188 S CB -0.725 62.493 63.200 0.029 0.000 0.842 188 S HN 1.151 nan 8.310 nan 0.000 0.474 189 S N 1.139 116.862 115.700 0.038 0.000 2.971 189 S HA 0.554 5.024 4.470 -0.001 0.000 0.320 189 S C 0.990 175.432 174.600 -0.262 0.000 1.111 189 S CA 0.154 58.334 58.200 -0.035 0.000 0.870 189 S CB 0.580 63.739 63.200 -0.068 0.000 1.331 189 S HN 0.360 nan 8.310 nan 0.000 0.635 190 S N -0.406 114.978 115.700 -0.528 0.000 2.496 190 S HA 0.148 4.617 4.470 -0.001 0.000 0.224 190 S C 0.660 174.986 174.600 -0.456 0.000 0.996 190 S CA 0.141 57.779 58.200 -0.936 0.000 0.927 190 S CB -0.677 62.021 63.200 -0.836 0.000 0.774 190 S HN 0.746 nan 8.310 nan 0.000 0.524 191 K N 1.541 121.767 120.400 -0.289 0.000 2.336 191 K HA 0.397 4.716 4.320 -0.001 0.000 0.262 191 K C 1.436 177.873 176.600 -0.272 0.000 0.992 191 K CA 0.720 56.867 56.287 -0.233 0.000 0.927 191 K CB -0.329 32.074 32.500 -0.162 0.000 0.956 191 K HN 0.250 nan 8.250 nan 0.000 0.495 192 G N 1.298 109.897 108.800 -0.336 0.000 2.661 192 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.327 192 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.327 192 G C -0.845 173.598 174.900 -0.762 0.000 1.320 192 G CA 0.841 45.653 45.100 -0.479 0.000 0.997 192 G HN 0.623 nan 8.290 nan 0.000 0.543 193 Y N 0.779 120.841 120.300 -0.396 0.000 2.364 193 Y HA 0.476 5.026 4.550 -0.001 0.000 0.340 193 Y C 0.624 176.532 175.900 0.013 0.000 0.975 193 Y CA -0.794 57.060 58.100 -0.409 0.000 1.089 193 Y CB 1.497 39.496 38.460 -0.769 0.000 1.192 193 Y HN 0.558 nan 8.280 nan 0.000 0.454 194 N N 3.473 122.390 118.700 0.362 0.000 2.431 194 N HA -0.042 4.697 4.740 -0.001 0.000 0.265 194 N C 0.691 176.470 175.510 0.448 0.000 1.184 194 N CA 0.097 53.401 53.050 0.423 0.000 0.943 194 N CB 0.910 39.744 38.487 0.578 0.000 1.080 194 N HN 0.835 nan 8.380 nan 0.000 0.477 195 L N 6.796 128.229 121.223 0.350 0.000 2.056 195 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 195 L C 1.980 178.804 176.870 -0.077 0.000 1.078 195 L CA 1.568 56.458 54.840 0.083 0.000 0.749 195 L CB -0.887 41.060 42.059 -0.188 0.000 0.901 195 L HN 0.691 nan 8.230 nan 0.000 0.433 196 F N -0.646 119.224 119.950 -0.133 0.000 2.063 196 F HA -0.342 4.184 4.527 -0.001 0.000 0.298 196 F C 2.098 177.821 175.800 -0.128 0.000 1.109 196 F CA 2.035 59.930 58.000 -0.174 0.000 1.212 196 F CB -0.371 38.540 39.000 -0.148 0.000 0.973 196 F HN 0.145 nan 8.300 nan 0.000 0.480 197 L N 0.312 121.265 121.223 -0.450 0.000 1.994 197 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 197 L C 2.374 179.146 176.870 -0.163 0.000 1.071 197 L CA 1.554 56.122 54.840 -0.454 0.000 0.745 197 L CB -0.869 41.249 42.059 0.099 0.000 0.892 197 L HN 0.146 nan 8.230 nan 0.000 0.431 198 V N -0.694 119.273 119.914 0.088 0.000 2.358 198 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 198 V C 2.642 178.757 176.094 0.035 0.000 1.047 198 V CA 1.466 63.865 62.300 0.166 0.000 1.035 198 V CB -1.146 30.897 31.823 0.367 0.000 0.658 198 V HN 0.536 nan 8.190 nan 0.000 0.452 199 A N 0.189 122.952 122.820 -0.096 0.000 1.877 199 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 199 A C 2.474 179.632 177.584 -0.710 0.000 1.186 199 A CA 2.119 53.891 52.037 -0.441 0.000 0.620 199 A CB -0.913 17.815 19.000 -0.453 0.000 0.822 199 A HN 0.561 nan 8.150 nan 0.000 0.443 200 A N -0.621 121.911 122.820 -0.480 0.000 1.892 200 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 200 A C 2.041 179.680 177.584 0.091 0.000 1.188 200 A CA 2.419 54.282 52.037 -0.290 0.000 0.631 200 A CB -1.093 17.453 19.000 -0.758 0.000 0.822 200 A HN 0.843 nan 8.150 nan 0.000 0.447 201 H N -0.571 118.449 119.070 -0.083 0.000 2.290 201 H HA -0.121 4.434 4.556 -0.001 0.000 0.298 201 H C 2.032 177.278 175.328 -0.137 0.000 1.087 201 H CA 1.969 58.012 56.048 -0.009 0.000 1.291 201 H CB 0.007 29.775 29.762 0.010 0.000 1.369 201 H HN 0.380 nan 8.280 nan 0.000 0.492 202 E N 0.370 120.515 120.200 -0.093 0.000 2.085 202 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 202 E C 2.346 178.877 176.600 -0.115 0.000 0.994 202 E CA 1.217 57.514 56.400 -0.171 0.000 0.801 202 E CB -0.615 28.876 29.700 -0.348 0.000 0.743 202 E HN 0.622 nan 8.360 nan 0.000 0.453 203 F N 0.473 120.354 119.950 -0.116 0.000 2.269 203 F HA -0.105 4.421 4.527 -0.002 0.000 0.301 203 F C 2.415 177.987 175.800 -0.381 0.000 1.082 203 F CA 0.291 58.179 58.000 -0.187 0.000 1.360 203 F CB -0.308 38.541 39.000 -0.253 0.000 1.041 203 F HN 0.144 nan 8.300 nan 0.000 0.512 204 G N 0.054 108.652 108.800 -0.337 0.000 2.476 204 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 204 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 204 G C 1.317 175.960 174.900 -0.427 0.000 1.164 204 G CA 1.038 45.672 45.100 -0.776 0.000 0.768 204 G HN 0.310 nan 8.290 nan 0.000 0.560 205 H N 1.075 119.998 119.070 -0.244 0.000 2.267 205 H HA -0.056 4.499 4.556 -0.001 0.000 0.297 205 H C 3.078 178.377 175.328 -0.050 0.000 1.080 205 H CA 1.507 57.449 56.048 -0.176 0.000 1.278 205 H CB -0.915 28.721 29.762 -0.210 0.000 1.365 205 H HN 0.282 nan 8.280 nan 0.000 0.489 206 S N 0.525 116.328 115.700 0.171 0.000 2.428 206 S HA -0.154 4.315 4.470 -0.001 0.000 0.240 206 S C 2.355 177.219 174.600 0.439 0.000 1.036 206 S CA 1.232 59.606 58.200 0.291 0.000 1.009 206 S CB -0.268 63.118 63.200 0.309 0.000 0.803 206 S HN 0.268 nan 8.310 nan 0.000 0.486 207 L N -1.142 120.227 121.223 0.243 0.000 2.357 207 L HA 0.298 4.637 4.340 -0.001 0.000 0.211 207 L C 1.725 178.762 176.870 0.278 0.000 1.075 207 L CA 0.678 55.730 54.840 0.353 0.000 0.830 207 L CB 0.117 42.214 42.059 0.062 0.000 0.996 207 L HN 0.493 nan 8.230 nan 0.000 0.467 208 G N -0.375 108.470 108.800 0.075 0.000 3.216 208 G HA2 0.008 3.967 3.960 -0.001 0.000 0.221 208 G HA3 0.008 3.967 3.960 -0.001 0.000 0.221 208 G C -0.279 174.607 174.900 -0.023 0.000 0.949 208 G CA -0.682 44.426 45.100 0.014 0.000 0.952 208 G HN 0.001 nan 8.290 nan 0.000 0.657 209 L N 0.909 122.099 121.223 -0.055 0.000 2.325 209 L HA 0.698 5.037 4.340 -0.001 0.000 0.278 209 L C -0.248 176.650 176.870 0.047 0.000 1.023 209 L CA -0.961 53.846 54.840 -0.054 0.000 0.811 209 L CB 1.659 43.624 42.059 -0.156 0.000 1.249 209 L HN 0.022 nan 8.230 nan 0.000 0.431 210 D N -0.704 119.726 120.400 0.051 0.000 2.494 210 D HA 0.273 4.913 4.640 -0.001 0.000 0.259 210 D C -0.237 176.118 176.300 0.093 0.000 1.109 210 D CA -0.478 53.574 54.000 0.086 0.000 1.040 210 D CB 0.844 41.676 40.800 0.052 0.000 1.175 210 D HN 0.358 nan 8.370 nan 0.000 0.584 211 H N -0.710 118.486 119.070 0.210 0.000 2.871 211 H HA 0.275 4.830 4.556 -0.002 0.000 0.377 211 H C 0.067 175.496 175.328 0.168 0.000 1.307 211 H CA 0.618 56.781 56.048 0.191 0.000 1.449 211 H CB 0.541 30.394 29.762 0.152 0.000 1.452 211 H HN -0.011 nan 8.280 nan 0.000 0.619 212 S N -0.628 115.303 115.700 0.384 0.000 2.677 212 S HA 0.265 4.734 4.470 -0.001 0.000 0.304 212 S C 0.556 175.405 174.600 0.415 0.000 1.108 212 S CA -0.926 57.464 58.200 0.316 0.000 0.944 212 S CB 1.503 64.862 63.200 0.264 0.000 1.127 212 S HN 0.578 nan 8.310 nan 0.000 0.511 213 K N 0.375 120.962 120.400 0.311 0.000 2.353 213 K HA 0.133 4.452 4.320 -0.001 0.000 0.195 213 K C -0.336 176.377 176.600 0.189 0.000 1.031 213 K CA -0.047 56.448 56.287 0.346 0.000 1.079 213 K CB 0.207 32.827 32.500 0.200 0.000 0.857 213 K HN 0.423 nan 8.250 nan 0.000 0.535 214 D N 2.220 122.671 120.400 0.085 0.000 2.389 214 D HA -0.002 4.637 4.640 -0.001 0.000 0.263 214 D C -1.904 174.079 176.300 -0.528 0.000 1.255 214 D CA -1.807 52.123 54.000 -0.117 0.000 0.914 214 D CB 1.334 42.117 40.800 -0.029 0.000 1.116 214 D HN -0.058 nan 8.370 nan 0.000 0.502 215 P HA 0.033 nan 4.420 nan 0.000 0.226 215 P C 1.091 177.970 177.300 -0.703 0.000 1.153 215 P CA 0.561 62.831 63.100 -1.383 0.000 0.777 215 P CB 0.359 31.652 31.700 -0.678 0.000 0.794 216 G N -0.765 107.810 108.800 -0.374 0.000 2.744 216 G HA2 0.229 4.188 3.960 -0.001 0.000 0.211 216 G HA3 0.229 4.188 3.960 -0.001 0.000 0.211 216 G C 0.649 175.481 174.900 -0.114 0.000 1.146 216 G CA 0.304 45.285 45.100 -0.198 0.000 0.787 216 G HN 0.394 nan 8.290 nan 0.000 0.534 217 A N -0.061 122.717 122.820 -0.071 0.000 2.366 217 A HA 0.506 4.825 4.320 -0.001 0.000 0.249 217 A C 1.332 179.014 177.584 0.163 0.000 1.084 217 A CA -0.349 51.726 52.037 0.063 0.000 0.794 217 A CB 0.582 19.659 19.000 0.128 0.000 1.034 217 A HN 0.327 nan 8.150 nan 0.000 0.491 218 L N 0.957 122.296 121.223 0.193 0.000 2.109 218 L HA 0.084 4.423 4.340 -0.001 0.000 0.207 218 L C 0.968 178.097 176.870 0.431 0.000 1.086 218 L CA 1.360 56.363 54.840 0.272 0.000 0.760 218 L CB -0.328 41.885 42.059 0.256 0.000 0.910 218 L HN 0.603 nan 8.230 nan 0.000 0.437 219 M N 0.862 120.683 119.600 0.368 0.000 2.725 219 M HA 0.213 4.692 4.480 -0.001 0.000 0.322 219 M C -1.159 175.456 176.300 0.526 0.000 1.393 219 M CA 0.128 55.638 55.300 0.351 0.000 1.452 219 M CB -0.910 31.772 32.600 0.137 0.000 1.242 219 M HN 0.122 nan 8.290 nan 0.000 0.487 220 F N 4.216 124.434 119.950 0.446 0.000 2.722 220 F HA 0.446 4.973 4.527 -0.002 0.000 0.336 220 F C -2.207 173.745 175.800 0.253 0.000 1.216 220 F CA -1.637 56.545 58.000 0.302 0.000 1.065 220 F CB 1.616 40.710 39.000 0.157 0.000 1.325 220 F HN 0.172 nan 8.300 nan 0.000 0.524 221 P HA -0.222 nan 4.420 nan 0.000 0.222 221 P C 0.148 177.270 177.300 -0.298 0.000 1.157 221 P CA 1.943 64.715 63.100 -0.546 0.000 0.905 221 P CB 0.104 31.322 31.700 -0.804 0.000 0.792 222 I N -2.544 117.802 120.570 -0.374 0.000 2.396 222 I HA 0.111 4.280 4.170 -0.001 0.000 0.292 222 I C 0.451 176.644 176.117 0.128 0.000 0.999 222 I CA -0.986 60.272 61.300 -0.070 0.000 1.310 222 I CB 0.496 38.482 38.000 -0.024 0.000 1.404 222 I HN -0.143 nan 8.210 nan 0.000 0.496 223 Y N 6.006 126.334 120.300 0.046 0.000 2.359 223 Y HA 0.408 4.957 4.550 -0.002 0.000 0.334 223 Y C 0.097 176.094 175.900 0.163 0.000 1.058 223 Y CA -0.433 57.733 58.100 0.110 0.000 1.244 223 Y CB 0.748 39.300 38.460 0.153 0.000 1.187 223 Y HN 0.629 nan 8.280 nan 0.000 0.510 224 T N 3.538 117.900 114.554 -0.319 0.000 2.879 224 T HA 0.261 4.610 4.350 -0.001 0.000 0.290 224 T C -1.496 172.951 174.700 -0.422 0.000 0.993 224 T CA -0.674 61.278 62.100 -0.247 0.000 0.975 224 T CB 0.711 69.551 68.868 -0.047 0.000 0.981 224 T HN 0.653 nan 8.240 nan 0.000 0.439 225 Y N 4.145 124.201 120.300 -0.406 0.000 2.518 225 Y HA 0.423 4.973 4.550 -0.001 0.000 0.344 225 Y C 1.058 176.894 175.900 -0.106 0.000 0.982 225 Y CA -0.444 57.506 58.100 -0.249 0.000 1.234 225 Y CB 0.463 38.853 38.460 -0.116 0.000 1.114 225 Y HN 1.043 nan 8.280 nan 0.000 0.515 226 T N 1.526 115.920 114.554 -0.266 0.000 2.726 226 T HA 0.671 5.020 4.350 -0.001 0.000 0.294 226 T C 0.895 175.476 174.700 -0.199 0.000 1.013 226 T CA 0.325 62.320 62.100 -0.174 0.000 0.996 226 T CB 1.272 70.033 68.868 -0.178 0.000 1.016 226 T HN 1.146 nan 8.240 nan 0.000 0.529 227 G N 1.125 109.881 108.800 -0.073 0.000 2.539 227 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.230 227 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.230 227 G C -0.508 174.347 174.900 -0.075 0.000 1.758 227 G CA -0.277 44.783 45.100 -0.067 0.000 1.433 227 G HN 0.951 nan 8.290 nan 0.000 0.494 228 K N 0.838 121.174 120.400 -0.107 0.000 2.469 228 K HA 0.483 4.802 4.320 -0.001 0.000 0.274 228 K C 0.324 176.861 176.600 -0.105 0.000 0.983 228 K CA 0.808 57.038 56.287 -0.094 0.000 0.974 228 K CB 0.928 33.359 32.500 -0.116 0.000 0.913 228 K HN 0.236 nan 8.250 nan 0.000 0.493 229 S N 1.176 116.815 115.700 -0.102 0.000 2.754 229 S HA 0.111 4.580 4.470 -0.001 0.000 0.247 229 S C -0.984 173.399 174.600 -0.363 0.000 1.031 229 S CA -0.446 57.649 58.200 -0.175 0.000 1.014 229 S CB -0.052 63.048 63.200 -0.167 0.000 0.918 229 S HN 0.423 nan 8.310 nan 0.000 0.519 230 H N -0.041 119.030 119.070 0.002 0.000 2.689 230 H HA 0.239 4.794 4.556 -0.002 0.000 0.346 230 H C -1.223 174.131 175.328 0.044 0.000 1.037 230 H CA -0.674 55.388 56.048 0.023 0.000 1.234 230 H CB 1.040 30.805 29.762 0.004 0.000 1.572 230 H HN 0.232 nan 8.280 nan 0.000 0.524 231 F N 4.357 124.354 119.950 0.078 0.000 2.466 231 F HA 0.176 4.702 4.527 -0.002 0.000 0.363 231 F C -0.119 175.711 175.800 0.051 0.000 1.109 231 F CA 0.007 58.052 58.000 0.075 0.000 1.161 231 F CB 0.271 39.379 39.000 0.180 0.000 1.117 231 F HN 0.315 nan 8.300 nan 0.000 0.539 232 M N 7.346 126.753 119.600 -0.320 0.000 2.227 232 M HA 0.236 4.715 4.480 -0.001 0.000 0.335 232 M C -1.138 174.868 176.300 -0.490 0.000 1.053 232 M CA -1.132 54.033 55.300 -0.226 0.000 0.973 232 M CB 1.734 34.241 32.600 -0.154 0.000 1.623 232 M HN 0.511 nan 8.290 nan 0.000 0.434 233 L N 7.634 128.749 121.223 -0.180 0.000 2.477 233 L HA 0.278 4.617 4.340 -0.001 0.000 0.272 233 L C -2.164 174.625 176.870 -0.137 0.000 1.157 233 L CA -0.733 54.030 54.840 -0.129 0.000 0.889 233 L CB 0.159 42.218 42.059 0.001 0.000 1.158 233 L HN 0.397 nan 8.230 nan 0.000 0.473 234 P HA 0.061 nan 4.420 nan 0.000 0.266 234 P C -0.070 177.224 177.300 -0.010 0.000 1.195 234 P CA -0.112 62.937 63.100 -0.086 0.000 0.768 234 P CB 0.571 32.228 31.700 -0.072 0.000 0.838 235 D N 1.159 121.556 120.400 -0.005 0.000 2.182 235 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 235 D C 1.414 177.749 176.300 0.058 0.000 0.986 235 D CA 1.294 55.310 54.000 0.026 0.000 0.847 235 D CB -0.378 40.430 40.800 0.014 0.000 0.942 235 D HN 0.504 nan 8.370 nan 0.000 0.467 236 D N 0.579 121.013 120.400 0.057 0.000 2.116 236 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 236 D C 1.380 177.760 176.300 0.134 0.000 0.998 236 D CA 1.304 55.355 54.000 0.085 0.000 0.836 236 D CB 0.015 40.863 40.800 0.080 0.000 0.951 236 D HN 0.119 nan 8.370 nan 0.000 0.449 237 D N -0.485 120.016 120.400 0.169 0.000 2.149 237 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 237 D C 2.345 178.844 176.300 0.331 0.000 0.972 237 D CA 0.556 54.733 54.000 0.296 0.000 0.835 237 D CB -0.007 40.983 40.800 0.316 0.000 0.966 237 D HN 0.191 nan 8.370 nan 0.000 0.476 238 V N 2.235 122.275 119.914 0.210 0.000 2.255 238 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 238 V C 2.723 178.928 176.094 0.185 0.000 1.051 238 V CA 2.190 64.605 62.300 0.192 0.000 1.018 238 V CB -0.799 31.091 31.823 0.112 0.000 0.641 238 V HN 0.310 nan 8.190 nan 0.000 0.445 239 Q N 0.630 120.514 119.800 0.141 0.000 2.083 239 Q HA -0.026 4.313 4.340 -0.001 0.000 0.198 239 Q C 2.312 178.385 176.000 0.123 0.000 0.969 239 Q CA 1.688 57.560 55.803 0.115 0.000 0.838 239 Q CB -0.940 27.848 28.738 0.082 0.000 0.900 239 Q HN 0.481 nan 8.270 nan 0.000 0.436 240 G N 1.792 110.675 108.800 0.138 0.000 2.513 240 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.219 240 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.219 240 G C 1.399 176.375 174.900 0.128 0.000 1.160 240 G CA 1.238 46.413 45.100 0.125 0.000 0.767 240 G HN 0.388 nan 8.290 nan 0.000 0.571 241 I N -0.324 120.369 120.570 0.204 0.000 2.703 241 I HA 0.112 4.281 4.170 -0.001 0.000 0.259 241 I C 2.705 178.979 176.117 0.261 0.000 1.151 241 I CA 0.740 62.185 61.300 0.242 0.000 1.470 241 I CB 0.050 38.245 38.000 0.326 0.000 1.112 241 I HN 0.169 nan 8.210 nan 0.000 0.437 242 Q N -0.215 119.716 119.800 0.218 0.000 2.291 242 Q HA -0.172 4.167 4.340 -0.001 0.000 0.206 242 Q C 2.275 178.342 176.000 0.112 0.000 0.976 242 Q CA 1.629 57.537 55.803 0.175 0.000 0.875 242 Q CB -0.100 28.726 28.738 0.146 0.000 0.927 242 Q HN 0.682 nan 8.270 nan 0.000 0.450 243 S N -0.239 115.508 115.700 0.078 0.000 2.406 243 S HA -0.084 4.386 4.470 -0.001 0.000 0.228 243 S C 1.796 176.375 174.600 -0.035 0.000 1.020 243 S CA 0.690 58.905 58.200 0.026 0.000 0.965 243 S CB -0.226 62.987 63.200 0.021 0.000 0.798 243 S HN 0.301 nan 8.310 nan 0.000 0.488 244 L N -1.496 119.674 121.223 -0.088 0.000 2.168 244 L HA 0.196 4.535 4.340 -0.001 0.000 0.203 244 L C 2.124 178.742 176.870 -0.420 0.000 1.078 244 L CA 0.995 55.635 54.840 -0.333 0.000 0.780 244 L CB -0.390 41.335 42.059 -0.557 0.000 0.939 244 L HN 0.251 nan 8.230 nan 0.000 0.451 245 Y N -0.315 120.019 120.300 0.056 0.000 2.462 245 Y HA 0.446 4.995 4.550 -0.001 0.000 0.253 245 Y C 1.296 177.228 175.900 0.054 0.000 1.095 245 Y CA 0.172 58.308 58.100 0.060 0.000 1.283 245 Y CB 0.377 38.883 38.460 0.077 0.000 1.138 245 Y HN 0.156 nan 8.280 nan 0.000 0.522 246 G N 0.854 109.755 108.800 0.169 0.000 2.661 246 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.685 246 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.685 246 G C -3.134 171.850 174.900 0.139 0.000 1.298 246 G CA -1.065 44.110 45.100 0.124 0.000 0.855 246 G HN -0.058 nan 8.290 nan 0.000 0.560 247 P HA 0.431 nan 4.420 nan 0.000 0.281 247 P C 1.496 178.852 177.300 0.093 0.000 1.264 247 P CA 0.608 63.769 63.100 0.102 0.000 0.824 247 P CB 0.879 32.626 31.700 0.078 0.000 1.092 248 G N 2.445 111.301 108.800 0.093 0.000 3.017 248 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.232 248 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.232 248 G C 0.032 174.969 174.900 0.061 0.000 1.165 248 G CA 1.717 46.865 45.100 0.080 0.000 0.761 248 G HN 0.755 nan 8.290 nan 0.000 0.876 249 D N 0.000 120.430 120.400 0.051 0.000 6.856 249 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 249 D CA 0.000 54.024 54.000 0.040 0.000 0.868 249 D CB 0.000 40.820 40.800 0.033 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683