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 1kx1_1_F DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.001 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 74 I N -0.355 120.215 120.570 -0.001 0.000 4.793 74 I HA -0.469 3.701 4.170 -0.000 0.000 0.044 74 I C 1.890 178.006 176.117 -0.001 0.000 0.631 74 I CA 2.723 64.022 61.300 -0.001 0.000 0.536 74 I CB -1.842 36.157 38.000 -0.001 0.000 0.530 74 I HN 0.721 nan 8.210 nan 0.000 0.155 75 E N 0.444 120.643 120.200 -0.001 0.000 2.396 75 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 75 E C 1.921 178.520 176.600 -0.001 0.000 1.023 75 E CA 1.360 57.759 56.400 -0.001 0.000 0.857 75 E CB 0.002 29.701 29.700 -0.001 0.000 0.775 75 E HN 0.616 nan 8.360 nan 0.000 0.525 76 V N 0.784 120.697 119.914 -0.001 0.000 2.490 76 V HA -0.134 3.986 4.120 -0.000 0.000 0.238 76 V C 1.928 178.021 176.094 -0.001 0.000 1.056 76 V CA 0.954 63.253 62.300 -0.001 0.000 1.075 76 V CB -0.302 31.520 31.823 -0.001 0.000 0.746 76 V HN 0.072 nan 8.190 nan 0.000 0.479 77 K N 0.257 120.656 120.400 -0.001 0.000 2.077 77 K HA -0.285 4.035 4.320 -0.000 0.000 0.213 77 K C 2.099 178.698 176.600 -0.001 0.000 1.051 77 K CA 1.957 58.244 56.287 -0.001 0.000 0.929 77 K CB -0.595 31.904 32.500 -0.001 0.000 0.715 77 K HN 0.184 nan 8.250 nan 0.000 0.451 78 L N 1.027 122.249 121.223 -0.001 0.000 1.990 78 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 78 L C 2.375 179.244 176.870 -0.002 0.000 1.072 78 L CA 2.119 56.958 54.840 -0.001 0.000 0.755 78 L CB -0.741 41.317 42.059 -0.001 0.000 0.889 78 L HN 0.226 nan 8.230 nan 0.000 0.432 79 A N -0.935 121.884 122.820 -0.002 0.000 1.972 79 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 79 A C 2.074 179.657 177.584 -0.002 0.000 1.169 79 A CA 1.882 53.918 52.037 -0.002 0.000 0.635 79 A CB -0.705 18.294 19.000 -0.002 0.000 0.810 79 A HN 0.609 nan 8.150 nan 0.000 0.446 80 N N -0.268 118.430 118.700 -0.002 0.000 2.106 80 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 80 N C 1.661 177.170 175.510 -0.002 0.000 1.029 80 N CA 1.513 54.562 53.050 -0.002 0.000 0.848 80 N CB -0.455 38.031 38.487 -0.002 0.000 1.007 80 N HN 0.506 nan 8.380 nan 0.000 0.423 81 M N 0.795 120.394 119.600 -0.002 0.000 2.539 81 M HA -0.098 4.381 4.480 -0.000 0.000 0.261 81 M C 1.505 177.804 176.300 -0.002 0.000 1.069 81 M CA 0.996 56.295 55.300 -0.002 0.000 1.081 81 M CB -0.094 32.505 32.600 -0.002 0.000 1.412 81 M HN 0.167 nan 8.290 nan 0.000 0.482 82 E N -0.127 120.072 120.200 -0.002 0.000 2.216 82 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 82 E C 1.934 178.532 176.600 -0.003 0.000 0.988 82 E CA 0.862 57.260 56.400 -0.002 0.000 0.834 82 E CB 0.160 29.859 29.700 -0.002 0.000 0.772 82 E HN 0.510 nan 8.360 nan 0.000 0.479 83 A N 1.028 123.846 122.820 -0.003 0.000 1.878 83 A HA -0.092 4.228 4.320 -0.000 0.000 0.213 83 A C 1.876 179.458 177.584 -0.004 0.000 1.192 83 A CA 0.579 52.614 52.037 -0.004 0.000 0.619 83 A CB -0.148 18.849 19.000 -0.004 0.000 0.837 83 A HN 0.051 nan 8.150 nan 0.000 0.446 84 E N 0.238 120.436 120.200 -0.003 0.000 2.147 84 E HA -0.217 4.132 4.350 -0.000 0.000 0.199 84 E C 1.909 178.507 176.600 -0.003 0.000 1.005 84 E CA 1.368 57.766 56.400 -0.003 0.000 0.810 84 E CB -0.393 29.305 29.700 -0.003 0.000 0.736 84 E HN 0.721 nan 8.360 nan 0.000 0.460 85 I N 1.029 121.597 120.570 -0.003 0.000 2.286 85 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 85 I C 2.087 178.202 176.117 -0.004 0.000 1.104 85 I CA 0.894 62.192 61.300 -0.003 0.000 1.397 85 I CB -0.320 37.678 38.000 -0.002 0.000 1.072 85 I HN 0.107 nan 8.210 nan 0.000 0.417 86 N N -0.128 118.570 118.700 -0.004 0.000 2.166 86 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 86 N C 1.696 177.203 175.510 -0.006 0.000 1.019 86 N CA 1.628 54.675 53.050 -0.005 0.000 0.856 86 N CB -0.019 38.465 38.487 -0.005 0.000 0.993 86 N HN 0.273 nan 8.380 nan 0.000 0.426 87 T N 1.595 116.146 114.554 -0.006 0.000 2.746 87 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 87 T C 1.981 176.677 174.700 -0.006 0.000 1.039 87 T CA 0.758 62.854 62.100 -0.007 0.000 1.142 87 T CB -0.165 68.699 68.868 -0.006 0.000 0.866 87 T HN 0.135 nan 8.240 nan 0.000 0.444 88 L N 0.452 121.672 121.223 -0.005 0.000 1.976 88 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 88 L C 2.674 179.540 176.870 -0.005 0.000 1.071 88 L CA 1.583 56.420 54.840 -0.005 0.000 0.746 88 L CB -0.537 41.520 42.059 -0.004 0.000 0.890 88 L HN 0.212 nan 8.230 nan 0.000 0.432 89 K N -0.347 120.050 120.400 -0.005 0.000 2.034 89 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 89 K C 2.391 178.987 176.600 -0.007 0.000 1.051 89 K CA 1.991 58.274 56.287 -0.005 0.000 0.931 89 K CB -0.424 32.074 32.500 -0.005 0.000 0.715 89 K HN 0.133 nan 8.250 nan 0.000 0.446 90 S N 0.664 116.359 115.700 -0.008 0.000 2.370 90 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 90 S C 1.766 176.359 174.600 -0.012 0.000 1.033 90 S CA 1.423 59.617 58.200 -0.011 0.000 1.011 90 S CB -0.002 63.192 63.200 -0.011 0.000 0.852 90 S HN 0.210 nan 8.310 nan 0.000 0.457 91 K N 0.267 120.661 120.400 -0.010 0.000 2.002 91 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 91 K C 2.122 178.717 176.600 -0.009 0.000 1.048 91 K CA 1.416 57.697 56.287 -0.010 0.000 0.930 91 K CB -0.504 31.991 32.500 -0.008 0.000 0.714 91 K HN 0.304 nan 8.250 nan 0.000 0.438 92 L N 1.910 123.129 121.223 -0.007 0.000 2.127 92 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 92 L C 2.270 179.134 176.870 -0.009 0.000 1.089 92 L CA 1.777 56.613 54.840 -0.007 0.000 0.757 92 L CB -0.315 41.740 42.059 -0.007 0.000 0.899 92 L HN 0.140 nan 8.230 nan 0.000 0.434 93 E N -0.685 119.509 120.200 -0.011 0.000 2.051 93 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 93 E C 2.084 178.675 176.600 -0.016 0.000 0.991 93 E CA 1.385 57.778 56.400 -0.012 0.000 0.799 93 E CB -0.441 29.252 29.700 -0.012 0.000 0.748 93 E HN 0.364 nan 8.360 nan 0.000 0.449 94 L N 0.722 121.934 121.223 -0.019 0.000 1.989 94 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 94 L C 2.178 179.038 176.870 -0.017 0.000 1.071 94 L CA 2.391 57.215 54.840 -0.026 0.000 0.749 94 L CB -1.469 40.574 42.059 -0.027 0.000 0.890 94 L HN 0.292 nan 8.230 nan 0.000 0.431 95 T N 0.186 114.736 114.554 -0.006 0.000 2.653 95 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 95 T C 1.666 176.385 174.700 0.032 0.000 1.035 95 T CA 2.199 64.307 62.100 0.014 0.000 1.154 95 T CB -0.414 68.464 68.868 0.016 0.000 0.862 95 T HN 0.465 nan 8.240 nan 0.000 0.441 96 N N 0.190 118.894 118.700 0.008 0.000 2.166 96 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 96 N C 1.972 177.484 175.510 0.003 0.000 1.019 96 N CA 0.804 53.852 53.050 -0.004 0.000 0.856 96 N CB -0.025 38.441 38.487 -0.035 0.000 0.993 96 N HN 0.362 nan 8.380 nan 0.000 0.426 97 K N 0.497 120.889 120.400 -0.012 0.000 2.148 97 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 97 K C 1.820 178.412 176.600 -0.013 0.000 1.050 97 K CA 0.657 56.927 56.287 -0.027 0.000 0.942 97 K CB -0.083 32.389 32.500 -0.047 0.000 0.724 97 K HN 0.152 nan 8.250 nan 0.000 0.446 98 L N 0.460 121.683 121.223 -0.001 0.000 2.179 98 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 98 L C 2.271 179.181 176.870 0.067 0.000 1.096 98 L CA 1.605 56.456 54.840 0.017 0.000 0.779 98 L CB -0.411 41.643 42.059 -0.008 0.000 0.922 98 L HN 0.220 nan 8.230 nan 0.000 0.443 99 H N -0.326 118.721 119.070 -0.038 0.000 2.428 99 H HA 0.061 4.617 4.556 -0.000 0.000 0.296 99 H C 1.902 177.152 175.328 -0.131 0.000 1.062 99 H CA 1.174 57.186 56.048 -0.061 0.000 1.350 99 H CB 0.289 30.012 29.762 -0.064 0.000 1.403 99 H HN 0.450 nan 8.280 nan 0.000 0.533 100 A N 0.591 123.418 122.820 0.011 0.000 1.841 100 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 100 A C 2.332 179.749 177.584 -0.278 0.000 1.195 100 A CA 1.146 52.996 52.037 -0.312 0.000 0.611 100 A CB -1.313 17.477 19.000 -0.350 0.000 0.835 100 A HN 0.399 nan 8.150 nan 0.000 0.443 101 F N 1.148 120.948 119.950 -0.250 0.000 2.120 101 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 101 F C 2.757 178.457 175.800 -0.167 0.000 1.095 101 F CA 1.784 59.672 58.000 -0.187 0.000 1.249 101 F CB -0.390 38.535 39.000 -0.123 0.000 0.995 101 F HN 0.248 nan 8.300 nan 0.000 0.480 102 S N -0.077 115.600 115.700 -0.039 0.000 2.368 102 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 102 S C 1.897 176.388 174.600 -0.182 0.000 1.030 102 S CA 1.475 59.593 58.200 -0.137 0.000 0.999 102 S CB -0.341 62.755 63.200 -0.173 0.000 0.844 102 S HN 0.464 nan 8.310 nan 0.000 0.459 103 M N 0.465 119.961 119.600 -0.174 0.000 2.682 103 M HA 0.188 4.668 4.480 -0.000 0.000 0.235 103 M C 1.415 177.648 176.300 -0.112 0.000 1.114 103 M CA 0.652 55.893 55.300 -0.098 0.000 1.053 103 M CB 0.006 32.611 32.600 0.008 0.000 1.599 103 M HN 0.576 nan 8.290 nan 0.000 0.520 104 G N 1.443 110.111 108.800 -0.220 0.000 2.175 104 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 104 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 104 G C 0.188 174.974 174.900 -0.189 0.000 0.982 104 G CA 0.029 45.013 45.100 -0.194 0.000 0.641 104 G HN 0.511 nan 8.290 nan 0.000 0.527 105 K N 1.438 121.625 120.400 -0.355 0.000 2.437 105 K HA 0.148 4.468 4.320 -0.000 0.000 0.277 105 K C 0.454 176.983 176.600 -0.120 0.000 1.073 105 K CA 0.040 56.133 56.287 -0.324 0.000 1.105 105 K CB 0.239 32.251 32.500 -0.814 0.000 0.881 105 K HN 0.089 nan 8.250 nan 0.000 0.475 106 K N 2.860 123.248 120.400 -0.020 0.000 2.368 106 K HA -0.019 4.300 4.320 -0.000 0.000 0.282 106 K C 0.031 176.651 176.600 0.034 0.000 1.035 106 K CA -0.015 56.276 56.287 0.006 0.000 0.973 106 K CB 1.326 33.841 32.500 0.025 0.000 0.957 106 K HN 0.672 nan 8.250 nan 0.000 0.474 107 S N 1.606 117.340 115.700 0.058 0.000 2.931 107 S HA 0.009 4.479 4.470 -0.000 0.000 0.342 107 S C 1.052 175.677 174.600 0.041 0.000 1.220 107 S CA 1.180 59.416 58.200 0.059 0.000 1.045 107 S CB -0.568 62.672 63.200 0.065 0.000 0.758 107 S HN 0.850 nan 8.310 nan 0.000 0.508 108 G N 4.058 112.881 108.800 0.038 0.000 2.246 108 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.273 108 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.273 108 G C -0.195 174.727 174.900 0.036 0.000 1.055 108 G CA 0.599 45.719 45.100 0.033 0.000 0.851 108 G HN 0.800 nan 8.290 nan 0.000 0.500 109 K N -0.755 119.677 120.400 0.053 0.000 2.532 109 K HA 0.396 4.716 4.320 -0.000 0.000 0.265 109 K C -0.043 176.605 176.600 0.080 0.000 0.948 109 K CA -1.109 55.207 56.287 0.048 0.000 0.842 109 K CB 1.864 34.389 32.500 0.042 0.000 1.392 109 K HN 0.305 nan 8.250 nan 0.000 0.436 110 K N 1.335 121.731 120.400 -0.008 0.000 2.326 110 K HA 0.362 4.682 4.320 -0.000 0.000 0.275 110 K C -0.531 175.944 176.600 -0.208 0.000 1.018 110 K CA -0.209 56.010 56.287 -0.113 0.000 0.962 110 K CB 0.054 32.398 32.500 -0.259 0.000 0.953 110 K HN 0.458 nan 8.250 nan 0.000 0.475 111 F N -0.165 119.565 119.950 -0.367 0.000 2.576 111 F HA 0.653 5.180 4.527 -0.000 0.000 0.313 111 F C -1.326 174.228 175.800 -0.410 0.000 1.078 111 F CA -1.603 56.167 58.000 -0.382 0.000 0.921 111 F CB 1.025 39.964 39.000 -0.101 0.000 1.232 111 F HN 0.336 nan 8.300 nan 0.000 0.459 112 F N 1.971 121.954 119.950 0.056 0.000 2.457 112 F HA 0.820 5.347 4.527 -0.000 0.000 0.330 112 F C 0.216 176.102 175.800 0.144 0.000 1.069 112 F CA -1.095 56.908 58.000 0.005 0.000 1.009 112 F CB 1.796 40.796 39.000 0.001 0.000 1.276 112 F HN 0.603 nan 8.300 nan 0.000 0.492 113 V N -1.672 118.429 119.914 0.311 0.000 3.147 113 V HA 0.860 4.980 4.120 -0.000 0.000 0.299 113 V C -1.171 174.997 176.094 0.123 0.000 1.302 113 V CA -0.375 62.069 62.300 0.240 0.000 1.015 113 V CB 1.484 33.478 31.823 0.284 0.000 1.086 113 V HN 1.019 nan 8.190 nan 0.000 0.437 114 T N 1.373 115.936 114.554 0.015 0.000 2.853 114 T HA 0.497 4.847 4.350 -0.000 0.000 0.311 114 T C -0.263 174.342 174.700 -0.158 0.000 1.307 114 T CA 0.135 62.165 62.100 -0.117 0.000 1.019 114 T CB 1.914 70.601 68.868 -0.301 0.000 1.264 114 T HN 1.363 nan 8.240 nan 0.000 0.497 115 N N 1.547 120.179 118.700 -0.113 0.000 2.187 115 N HA 0.080 4.820 4.740 -0.000 0.000 0.212 115 N C 0.356 175.900 175.510 0.056 0.000 1.152 115 N CA -0.056 52.994 53.050 -0.000 0.000 0.872 115 N CB -0.335 38.179 38.487 0.044 0.000 1.025 115 N HN 0.840 nan 8.380 nan 0.000 0.514 116 H N -0.765 118.331 119.070 0.043 0.000 3.179 116 H HA -0.177 4.379 4.556 -0.000 0.000 0.250 116 H C -0.343 175.001 175.328 0.026 0.000 1.142 116 H CA 1.296 57.362 56.048 0.029 0.000 1.165 116 H CB -1.526 28.249 29.762 0.021 0.000 1.253 116 H HN 0.636 nan 8.280 nan 0.000 0.325 117 E N 1.284 121.536 120.200 0.086 0.000 2.331 117 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 117 E C 0.248 176.890 176.600 0.070 0.000 1.036 117 E CA -0.559 55.886 56.400 0.074 0.000 0.864 117 E CB 0.765 30.501 29.700 0.059 0.000 1.035 117 E HN 0.151 nan 8.360 nan 0.000 0.408 118 R N 4.374 124.915 120.500 0.069 0.000 2.474 118 R HA 0.538 4.878 4.340 -0.000 0.000 0.295 118 R C -0.005 176.364 176.300 0.115 0.000 0.980 118 R CA -0.479 55.671 56.100 0.083 0.000 0.934 118 R CB 1.300 31.623 30.300 0.039 0.000 1.101 118 R HN 0.724 nan 8.270 nan 0.000 0.469 119 M N -0.653 119.061 119.600 0.189 0.000 2.956 119 M HA 0.440 4.920 4.480 -0.000 0.000 0.272 119 M C -3.067 173.423 176.300 0.318 0.000 1.132 119 M CA -2.196 53.219 55.300 0.190 0.000 0.805 119 M CB 2.126 34.795 32.600 0.116 0.000 1.639 119 M HN 0.075 nan 8.290 nan 0.000 0.520 120 P HA 0.182 nan 4.420 nan 0.000 0.271 120 P C -0.053 177.251 177.300 0.007 0.000 1.218 120 P CA -0.145 63.078 63.100 0.206 0.000 0.780 120 P CB 0.262 32.029 31.700 0.112 0.000 0.901 121 F N 2.570 122.162 119.950 -0.596 0.000 2.287 121 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 121 F C 2.020 177.600 175.800 -0.367 0.000 1.069 121 F CA 2.220 59.675 58.000 -0.909 0.000 1.372 121 F CB -0.258 37.999 39.000 -1.238 0.000 1.056 121 F HN 0.281 nan 8.300 nan 0.000 0.523 122 S N -0.275 115.388 115.700 -0.062 0.000 2.368 122 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 122 S C 1.905 176.441 174.600 -0.106 0.000 1.029 122 S CA 1.064 59.237 58.200 -0.045 0.000 0.988 122 S CB -0.514 62.689 63.200 0.005 0.000 0.838 122 S HN 0.468 nan 8.310 nan 0.000 0.462 123 K N 0.857 121.208 120.400 -0.082 0.000 2.167 123 K HA 0.132 4.452 4.320 -0.000 0.000 0.203 123 K C 2.161 178.694 176.600 -0.113 0.000 1.052 123 K CA 0.944 57.191 56.287 -0.066 0.000 0.956 123 K CB -0.468 32.025 32.500 -0.011 0.000 0.735 123 K HN 0.262 nan 8.250 nan 0.000 0.451 124 V N 2.130 121.940 119.914 -0.174 0.000 2.261 124 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 124 V C 2.384 178.303 176.094 -0.291 0.000 1.047 124 V CA 1.709 63.886 62.300 -0.205 0.000 1.015 124 V CB -0.412 31.265 31.823 -0.243 0.000 0.642 124 V HN 0.300 nan 8.190 nan 0.000 0.446 125 K N -0.240 119.886 120.400 -0.457 0.000 2.044 125 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 125 K C 2.186 178.661 176.600 -0.209 0.000 1.049 125 K CA 1.728 57.779 56.287 -0.394 0.000 0.927 125 K CB -0.423 31.840 32.500 -0.395 0.000 0.713 125 K HN 0.471 nan 8.250 nan 0.000 0.443 126 A N 1.341 124.067 122.820 -0.156 0.000 1.829 126 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 126 A C 1.994 179.528 177.584 -0.084 0.000 1.207 126 A CA 1.715 53.696 52.037 -0.094 0.000 0.622 126 A CB -1.123 17.838 19.000 -0.065 0.000 0.846 126 A HN 0.370 nan 8.150 nan 0.000 0.447 127 L N 0.079 121.258 121.223 -0.073 0.000 2.113 127 L HA -0.292 4.048 4.340 -0.000 0.000 0.221 127 L C 2.427 179.265 176.870 -0.054 0.000 1.084 127 L CA 2.484 57.295 54.840 -0.049 0.000 0.787 127 L CB -1.127 40.910 42.059 -0.037 0.000 0.893 127 L HN 0.552 nan 8.230 nan 0.000 0.440 128 c N -1.909 116.629 118.600 -0.102 0.000 2.450 128 c HA -0.014 4.556 4.570 -0.000 0.000 0.279 128 c C 2.846 176.861 174.090 -0.126 0.000 1.335 128 c CA 0.863 57.112 56.329 -0.133 0.000 1.749 128 c CB -1.016 41.368 42.510 -0.209 0.000 1.963 128 c HN 0.629 nan 8.230 nan 0.000 0.501 129 S N 0.383 116.018 115.700 -0.110 0.000 2.399 129 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 129 S C 1.849 176.421 174.600 -0.047 0.000 1.022 129 S CA 1.348 59.497 58.200 -0.084 0.000 0.983 129 S CB -0.337 62.820 63.200 -0.072 0.000 0.803 129 S HN 0.756 nan 8.310 nan 0.000 0.480 130 E N 0.824 121.004 120.200 -0.034 0.000 2.150 130 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 130 E C 0.937 177.547 176.600 0.017 0.000 0.985 130 E CA 0.685 57.079 56.400 -0.009 0.000 0.814 130 E CB -0.022 29.673 29.700 -0.007 0.000 0.752 130 E HN 0.430 nan 8.360 nan 0.000 0.466 131 L N 0.766 122.011 121.223 0.037 0.000 2.672 131 L HA 0.218 4.558 4.340 -0.000 0.000 0.236 131 L C 0.496 177.465 176.870 0.166 0.000 1.186 131 L CA -0.287 54.623 54.840 0.116 0.000 0.977 131 L CB -0.092 42.086 42.059 0.199 0.000 1.203 131 L HN 0.101 nan 8.230 nan 0.000 0.448 132 R N 1.208 121.745 120.500 0.061 0.000 3.416 132 R HA -0.169 4.170 4.340 -0.000 0.000 0.263 132 R C -0.234 176.057 176.300 -0.014 0.000 1.053 132 R CA 0.795 56.919 56.100 0.040 0.000 0.705 132 R CB -1.616 28.729 30.300 0.077 0.000 1.124 132 R HN 0.537 nan 8.270 nan 0.000 0.444 133 G N -1.748 106.947 108.800 -0.174 0.000 2.725 133 G HA2 0.688 4.648 3.960 -0.000 0.000 0.288 133 G HA3 0.688 4.648 3.960 -0.000 0.000 0.288 133 G C -1.128 173.536 174.900 -0.394 0.000 1.399 133 G CA -0.119 44.672 45.100 -0.516 0.000 0.859 133 G HN 0.123 nan 8.290 nan 0.000 0.479 134 T N -0.010 114.274 114.554 -0.451 0.000 2.912 134 T HA 0.474 4.823 4.350 -0.000 0.000 0.288 134 T C 0.183 174.721 174.700 -0.270 0.000 1.030 134 T CA -0.307 61.621 62.100 -0.287 0.000 1.020 134 T CB 1.794 70.534 68.868 -0.215 0.000 1.056 134 T HN 0.402 nan 8.240 nan 0.000 0.480 135 V N 2.751 122.545 119.914 -0.200 0.000 2.540 135 V HA 0.249 4.369 4.120 -0.000 0.000 0.297 135 V C 1.117 177.160 176.094 -0.085 0.000 1.024 135 V CA -0.682 61.516 62.300 -0.170 0.000 1.105 135 V CB -0.279 31.408 31.823 -0.226 0.000 0.938 135 V HN 1.128 nan 8.190 nan 0.000 0.482 136 A N 7.214 130.012 122.820 -0.038 0.000 2.608 136 A HA 0.181 4.501 4.320 -0.000 0.000 0.239 136 A C -0.033 177.570 177.584 0.032 0.000 1.018 136 A CA 0.682 52.763 52.037 0.073 0.000 0.766 136 A CB -0.443 18.589 19.000 0.053 0.000 0.928 136 A HN 0.777 nan 8.150 nan 0.000 0.512 137 I N 4.528 125.159 120.570 0.102 0.000 2.503 137 I HA 0.245 4.414 4.170 -0.000 0.000 0.282 137 I C -2.675 173.485 176.117 0.070 0.000 1.059 137 I CA -1.925 59.393 61.300 0.030 0.000 1.081 137 I CB 2.397 40.370 38.000 -0.045 0.000 1.210 137 I HN 0.340 nan 8.210 nan 0.000 0.450 138 P HA 0.267 nan 4.420 nan 0.000 0.275 138 P C -0.082 177.260 177.300 0.069 0.000 1.276 138 P CA -0.236 62.904 63.100 0.067 0.000 0.782 138 P CB 0.419 32.203 31.700 0.141 0.000 0.851 139 R N 3.003 123.465 120.500 -0.063 0.000 2.515 139 R HA 0.205 4.545 4.340 -0.000 0.000 0.294 139 R C 0.437 176.560 176.300 -0.295 0.000 1.021 139 R CA -0.066 55.991 56.100 -0.071 0.000 1.081 139 R CB -0.243 30.023 30.300 -0.057 0.000 1.263 139 R HN 0.593 nan 8.270 nan 0.000 0.557 140 N N -2.684 115.498 118.700 -0.863 0.000 3.717 140 N HA -0.001 4.739 4.740 -0.000 0.000 0.239 140 N C -0.047 174.803 175.510 -1.099 0.000 1.388 140 N CA -0.108 52.350 53.050 -0.987 0.000 0.828 140 N CB 0.192 38.501 38.487 -0.297 0.000 1.468 140 N HN -0.151 nan 8.380 nan 0.000 0.445 141 A N 0.396 122.949 122.820 -0.444 0.000 1.877 141 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 141 A C 1.767 179.308 177.584 -0.071 0.000 1.186 141 A CA 2.224 54.211 52.037 -0.085 0.000 0.620 141 A CB -1.082 17.961 19.000 0.072 0.000 0.822 141 A HN 0.828 nan 8.150 nan 0.000 0.443 142 E N -0.171 119.992 120.200 -0.062 0.000 2.114 142 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 142 E C 1.906 178.512 176.600 0.009 0.000 1.008 142 E CA 1.732 58.126 56.400 -0.010 0.000 0.810 142 E CB -0.151 29.552 29.700 0.004 0.000 0.739 142 E HN 0.766 nan 8.360 nan 0.000 0.456 143 E N -0.237 119.953 120.200 -0.017 0.000 2.152 143 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 143 E C 1.890 178.439 176.600 -0.085 0.000 0.983 143 E CA 0.810 57.243 56.400 0.055 0.000 0.818 143 E CB -0.091 29.688 29.700 0.132 0.000 0.758 143 E HN 0.191 nan 8.360 nan 0.000 0.467 144 N N 1.404 120.071 118.700 -0.056 0.000 2.216 144 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 144 N C 1.620 177.126 175.510 -0.005 0.000 1.017 144 N CA 1.068 54.139 53.050 0.035 0.000 0.861 144 N CB 0.111 38.740 38.487 0.236 0.000 0.986 144 N HN -0.032 nan 8.380 nan 0.000 0.428 145 K N -0.171 120.230 120.400 0.001 0.000 2.026 145 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 145 K C 1.861 178.448 176.600 -0.021 0.000 1.048 145 K CA 1.257 57.546 56.287 0.004 0.000 0.929 145 K CB -0.276 32.234 32.500 0.018 0.000 0.713 145 K HN 0.225 nan 8.250 nan 0.000 0.439 146 A N 1.184 123.990 122.820 -0.024 0.000 1.940 146 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 146 A C 2.045 179.536 177.584 -0.155 0.000 1.176 146 A CA 1.449 53.480 52.037 -0.009 0.000 0.631 146 A CB -0.547 18.545 19.000 0.154 0.000 0.814 146 A HN 0.348 nan 8.150 nan 0.000 0.446 147 I N -0.991 119.354 120.570 -0.375 0.000 2.353 147 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 147 I C 2.760 178.768 176.117 -0.183 0.000 1.119 147 I CA 1.454 62.484 61.300 -0.449 0.000 1.417 147 I CB -0.372 37.280 38.000 -0.581 0.000 1.078 147 I HN 0.536 nan 8.210 nan 0.000 0.421 148 Q N 1.397 121.133 119.800 -0.105 0.000 2.030 148 Q HA -0.280 4.059 4.340 -0.000 0.000 0.204 148 Q C 2.007 177.997 176.000 -0.016 0.000 0.986 148 Q CA 2.021 57.802 55.803 -0.037 0.000 0.843 148 Q CB -0.002 28.733 28.738 -0.006 0.000 0.904 148 Q HN 0.477 nan 8.270 nan 0.000 0.420 149 E N -0.765 119.430 120.200 -0.009 0.000 2.153 149 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 149 E C 1.947 178.570 176.600 0.039 0.000 0.988 149 E CA 1.338 57.748 56.400 0.018 0.000 0.811 149 E CB 0.192 29.906 29.700 0.024 0.000 0.746 149 E HN 0.213 nan 8.360 nan 0.000 0.466 150 V N 0.583 120.513 119.914 0.027 0.000 2.407 150 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 150 V C 2.170 178.303 176.094 0.065 0.000 1.041 150 V CA 1.576 63.910 62.300 0.058 0.000 1.040 150 V CB -0.442 31.414 31.823 0.055 0.000 0.671 150 V HN 0.309 nan 8.190 nan 0.000 0.455 151 A N -1.132 121.697 122.820 0.015 0.000 1.898 151 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 151 A C 1.739 179.391 177.584 0.113 0.000 1.181 151 A CA 1.742 53.794 52.037 0.025 0.000 0.620 151 A CB -0.192 18.797 19.000 -0.019 0.000 0.819 151 A HN 0.416 nan 8.150 nan 0.000 0.442 152 K N -1.978 118.467 120.400 0.075 0.000 3.606 152 K HA -0.158 4.162 4.320 -0.000 0.000 0.289 152 K C 0.246 176.868 176.600 0.036 0.000 1.221 152 K CA 1.863 58.187 56.287 0.062 0.000 1.028 152 K CB -2.548 30.002 32.500 0.083 0.000 1.299 152 K HN 0.666 nan 8.250 nan 0.000 0.454 153 T N -1.139 113.435 114.554 0.033 0.000 2.618 153 T HA 0.352 4.702 4.350 -0.000 0.000 0.293 153 T C -0.449 174.244 174.700 -0.012 0.000 1.093 153 T CA -0.224 61.877 62.100 0.002 0.000 1.061 153 T CB 1.554 70.421 68.868 -0.002 0.000 1.498 153 T HN 0.120 nan 8.240 nan 0.000 0.494 154 S N 0.041 115.716 115.700 -0.041 0.000 2.531 154 S HA 0.662 5.132 4.470 -0.000 0.000 0.279 154 S C -0.228 174.365 174.600 -0.012 0.000 1.305 154 S CA -0.585 57.605 58.200 -0.018 0.000 1.058 154 S CB 0.176 63.359 63.200 -0.028 0.000 0.899 154 S HN 1.187 nan 8.310 nan 0.000 0.493 155 A N 2.914 125.721 122.820 -0.021 0.000 2.515 155 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 155 A C -0.698 176.840 177.584 -0.076 0.000 1.059 155 A CA -0.931 51.082 52.037 -0.041 0.000 0.698 155 A CB 0.745 19.728 19.000 -0.029 0.000 1.289 155 A HN 0.772 nan 8.150 nan 0.000 0.404 156 F N 1.175 121.149 119.950 0.040 0.000 2.518 156 F HA 0.384 4.910 4.527 -0.000 0.000 0.359 156 F C 0.586 176.384 175.800 -0.002 0.000 1.118 156 F CA 0.439 58.471 58.000 0.054 0.000 1.287 156 F CB 0.670 39.795 39.000 0.208 0.000 1.132 156 F HN 0.352 nan 8.300 nan 0.000 0.587 157 L N 1.506 122.855 121.223 0.211 0.000 2.332 157 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 157 L C 0.934 177.920 176.870 0.193 0.000 1.016 157 L CA -0.941 53.905 54.840 0.010 0.000 0.809 157 L CB 1.424 43.278 42.059 -0.341 0.000 1.280 157 L HN 0.716 nan 8.230 nan 0.000 0.447 158 G N 2.426 111.292 108.800 0.109 0.000 3.353 158 G HA2 0.393 4.352 3.960 -0.000 0.000 0.247 158 G HA3 0.393 4.352 3.960 -0.000 0.000 0.247 158 G C -0.126 174.920 174.900 0.244 0.000 1.025 158 G CA 0.127 45.345 45.100 0.196 0.000 1.863 158 G HN 0.327 nan 8.290 nan 0.000 0.635 159 I N 0.447 121.139 120.570 0.203 0.000 2.656 159 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 159 I C -0.140 176.032 176.117 0.091 0.000 1.144 159 I CA -0.765 60.624 61.300 0.147 0.000 1.038 159 I CB 2.753 40.784 38.000 0.052 0.000 1.244 159 I HN 0.220 nan 8.210 nan 0.000 0.420 160 T N -0.300 114.330 114.554 0.127 0.000 2.762 160 T HA 0.462 4.812 4.350 -0.000 0.000 0.301 160 T C -1.132 173.550 174.700 -0.031 0.000 1.299 160 T CA -0.568 61.560 62.100 0.048 0.000 1.005 160 T CB 2.251 70.988 68.868 -0.217 0.000 1.377 160 T HN 0.693 nan 8.240 nan 0.000 0.504 161 D N -1.321 118.898 120.400 -0.301 0.000 2.712 161 D HA 0.140 4.780 4.640 -0.000 0.000 0.300 161 D C 0.600 176.700 176.300 -0.333 0.000 1.521 161 D CA -0.357 53.297 54.000 -0.576 0.000 0.790 161 D CB -0.228 39.683 40.800 -1.481 0.000 1.155 161 D HN 0.771 nan 8.370 nan 0.000 0.456 162 E N 0.145 120.219 120.200 -0.211 0.000 2.160 162 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 162 E C 2.013 178.537 176.600 -0.126 0.000 0.991 162 E CA 1.092 57.403 56.400 -0.148 0.000 0.810 162 E CB 0.161 29.789 29.700 -0.120 0.000 0.742 162 E HN 0.190 nan 8.360 nan 0.000 0.466 163 V N 0.748 120.587 119.914 -0.124 0.000 2.244 163 V HA -0.118 4.002 4.120 -0.000 0.000 0.244 163 V C 0.644 176.673 176.094 -0.109 0.000 1.042 163 V CA 1.737 63.980 62.300 -0.096 0.000 1.006 163 V CB 0.207 31.983 31.823 -0.079 0.000 0.641 163 V HN 0.193 nan 8.190 nan 0.000 0.446 164 T N 1.225 115.690 114.554 -0.148 0.000 2.963 164 T HA 0.307 4.657 4.350 -0.000 0.000 0.328 164 T C -0.815 173.760 174.700 -0.209 0.000 1.048 164 T CA -0.226 61.787 62.100 -0.144 0.000 1.033 164 T CB 1.194 69.994 68.868 -0.113 0.000 1.010 164 T HN 0.468 nan 8.240 nan 0.000 0.469 165 E N 1.892 121.979 120.200 -0.188 0.000 2.900 165 E HA 0.187 4.537 4.350 -0.000 0.000 0.259 165 E C 1.455 177.918 176.600 -0.228 0.000 0.918 165 E CA 1.962 58.235 56.400 -0.212 0.000 0.960 165 E CB -0.303 29.320 29.700 -0.128 0.000 0.908 165 E HN 0.944 nan 8.360 nan 0.000 0.511 166 G N 3.589 112.198 108.800 -0.318 0.000 2.184 166 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.264 166 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.264 166 G C 0.247 175.023 174.900 -0.205 0.000 0.975 166 G CA 0.534 45.517 45.100 -0.194 0.000 0.642 166 G HN 0.601 nan 8.290 nan 0.000 0.536 167 Q N 0.087 119.670 119.800 -0.363 0.000 2.700 167 Q HA 0.576 4.916 4.340 -0.000 0.000 0.249 167 Q C -0.595 175.219 176.000 -0.309 0.000 1.033 167 Q CA -0.949 54.726 55.803 -0.215 0.000 0.804 167 Q CB -0.050 28.602 28.738 -0.142 0.000 1.164 167 Q HN 0.199 nan 8.270 nan 0.000 0.500 168 F N 3.165 123.121 119.950 0.011 0.000 2.541 168 F HA 0.191 4.718 4.527 -0.000 0.000 0.378 168 F C 0.459 176.213 175.800 -0.076 0.000 1.068 168 F CA 0.204 58.216 58.000 0.020 0.000 1.199 168 F CB 0.474 39.577 39.000 0.171 0.000 1.091 168 F HN 0.306 nan 8.300 nan 0.000 0.555 169 M N 4.322 123.927 119.600 0.009 0.000 2.383 169 M HA 0.308 4.788 4.480 -0.000 0.000 0.325 169 M C -0.759 175.537 176.300 -0.006 0.000 1.092 169 M CA -1.070 54.192 55.300 -0.064 0.000 0.961 169 M CB 1.310 33.892 32.600 -0.030 0.000 1.672 169 M HN 0.448 nan 8.290 nan 0.000 0.438 170 Y N 0.734 121.099 120.300 0.108 0.000 2.511 170 Y HA 0.069 4.619 4.550 -0.000 0.000 0.332 170 Y C 1.818 177.760 175.900 0.070 0.000 1.177 170 Y CA -0.678 57.475 58.100 0.088 0.000 1.422 170 Y CB 0.483 38.988 38.460 0.075 0.000 1.271 170 Y HN 0.600 nan 8.280 nan 0.000 0.550 171 V N -0.600 119.461 119.914 0.245 0.000 2.546 171 V HA -0.288 3.832 4.120 -0.000 0.000 0.254 171 V C 1.555 177.720 176.094 0.119 0.000 1.076 171 V CA 2.168 64.566 62.300 0.163 0.000 1.087 171 V CB -1.413 30.504 31.823 0.157 0.000 0.674 171 V HN 0.962 nan 8.190 nan 0.000 0.470 172 T N -2.307 112.328 114.554 0.135 0.000 3.169 172 T HA 0.485 4.835 4.350 -0.000 0.000 0.250 172 T C 0.997 175.764 174.700 0.112 0.000 1.111 172 T CA 0.577 62.726 62.100 0.081 0.000 1.010 172 T CB -0.695 68.188 68.868 0.024 0.000 0.984 172 T HN 2.018 nan 8.240 nan 0.000 0.537 173 G N -0.659 108.237 108.800 0.159 0.000 2.705 173 G HA2 0.434 4.393 3.960 -0.000 0.000 0.686 173 G HA3 0.434 4.393 3.960 -0.000 0.000 0.686 173 G C 0.067 175.100 174.900 0.222 0.000 1.285 173 G CA -0.543 44.641 45.100 0.140 0.000 0.800 173 G HN 1.994 nan 8.290 nan 0.000 0.611 174 G N 0.510 109.406 108.800 0.160 0.000 2.612 174 G HA2 0.382 4.342 3.960 -0.000 0.000 0.686 174 G HA3 0.382 4.342 3.960 -0.000 0.000 0.686 174 G C -0.392 174.537 174.900 0.050 0.000 1.274 174 G CA 0.159 45.369 45.100 0.183 0.000 0.849 174 G HN 1.117 nan 8.290 nan 0.000 0.595 175 R N -0.917 119.583 120.500 0.000 0.000 2.720 175 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 175 R C 0.048 176.171 176.300 -0.294 0.000 0.991 175 R CA -1.091 54.925 56.100 -0.141 0.000 1.010 175 R CB 1.328 31.620 30.300 -0.013 0.000 1.141 175 R HN 0.444 nan 8.270 nan 0.000 0.494 176 L N 1.819 122.847 121.223 -0.325 0.000 2.660 176 L HA -0.085 4.255 4.340 -0.000 0.000 0.272 176 L C 1.858 178.822 176.870 0.157 0.000 1.194 176 L CA 0.952 55.712 54.840 -0.134 0.000 0.945 176 L CB 0.332 42.472 42.059 0.136 0.000 1.212 176 L HN 0.819 nan 8.230 nan 0.000 0.490 177 T N 1.300 116.075 114.554 0.368 0.000 3.031 177 T HA 0.029 4.379 4.350 -0.000 0.000 0.254 177 T C 0.225 175.107 174.700 0.304 0.000 1.060 177 T CA 0.211 62.494 62.100 0.305 0.000 1.135 177 T CB -0.069 68.992 68.868 0.321 0.000 0.896 177 T HN 0.307 nan 8.240 nan 0.000 0.472 178 Y N 1.937 122.384 120.300 0.244 0.000 2.499 178 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 178 Y C -0.658 175.334 175.900 0.154 0.000 0.987 178 Y CA -0.905 57.288 58.100 0.156 0.000 1.044 178 Y CB 2.136 40.686 38.460 0.149 0.000 1.245 178 Y HN 0.355 nan 8.280 nan 0.000 0.461 179 S N 3.142 118.255 115.700 -0.978 0.000 2.656 179 S HA 0.506 4.976 4.470 -0.000 0.000 0.273 179 S C -1.578 171.936 174.600 -1.810 0.000 1.168 179 S CA -0.963 56.411 58.200 -1.377 0.000 0.817 179 S CB 1.794 64.527 63.200 -0.778 0.000 1.146 179 S HN 0.860 nan 8.310 nan 0.000 0.475 180 N N -0.215 117.093 118.700 -2.319 0.000 2.725 180 N HA 0.260 5.000 4.740 -0.000 0.000 0.225 180 N C -1.559 173.193 175.510 -1.263 0.000 1.465 180 N CA -0.495 51.690 53.050 -1.442 0.000 0.830 180 N CB 0.337 38.171 38.487 -1.087 0.000 1.460 180 N HN 0.644 nan 8.380 nan 0.000 0.538 181 W N 1.763 122.625 121.300 -0.730 0.000 2.079 181 W HA 0.240 4.900 4.660 -0.000 0.000 0.354 181 W C 1.078 177.462 176.519 -0.225 0.000 1.302 181 W CA -0.183 56.951 57.345 -0.353 0.000 1.281 181 W CB 0.480 29.804 29.460 -0.227 0.000 1.165 181 W HN 0.033 nan 8.180 nan 0.000 0.603 182 K N 1.323 121.837 120.400 0.190 0.000 2.109 182 K HA 0.247 4.567 4.320 -0.000 0.000 0.243 182 K C -0.149 176.497 176.600 0.076 0.000 1.006 182 K CA -0.701 55.639 56.287 0.088 0.000 0.917 182 K CB 0.591 33.150 32.500 0.097 0.000 1.081 182 K HN 0.289 nan 8.250 nan 0.000 0.468 183 K N 1.889 122.308 120.400 0.033 0.000 2.448 183 K HA -0.073 4.247 4.320 -0.000 0.000 0.278 183 K C -0.651 175.956 176.600 0.011 0.000 1.009 183 K CA 0.760 57.055 56.287 0.013 0.000 0.995 183 K CB 0.187 32.689 32.500 0.004 0.000 0.917 183 K HN 0.702 nan 8.250 nan 0.000 0.481 184 D N 1.530 121.923 120.400 -0.012 0.000 2.981 184 D HA -0.140 4.500 4.640 -0.000 0.000 0.223 184 D C -0.618 175.659 176.300 -0.039 0.000 1.151 184 D CA 1.291 55.276 54.000 -0.024 0.000 0.827 184 D CB -0.279 40.519 40.800 -0.003 0.000 1.101 184 D HN 0.505 nan 8.370 nan 0.000 0.426 185 E N -0.089 120.073 120.200 -0.063 0.000 2.293 185 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 185 E C -2.145 174.133 176.600 -0.538 0.000 0.879 185 E CA -1.470 54.857 56.400 -0.121 0.000 0.756 185 E CB 2.679 32.458 29.700 0.130 0.000 1.208 185 E HN -0.015 nan 8.360 nan 0.000 0.428 186 P HA 0.165 nan 4.420 nan 0.000 0.293 186 P C -0.122 177.045 177.300 -0.221 0.000 1.298 186 P CA -0.036 62.716 63.100 -0.580 0.000 0.757 186 P CB 0.886 32.087 31.700 -0.831 0.000 1.262 187 N N -2.716 115.950 118.700 -0.056 0.000 2.174 187 N HA -0.039 4.701 4.740 -0.000 0.000 0.225 187 N C -0.400 175.145 175.510 0.058 0.000 1.409 187 N CA -0.105 52.946 53.050 0.001 0.000 0.934 187 N CB -0.819 37.680 38.487 0.019 0.000 1.228 187 N HN 0.182 nan 8.380 nan 0.000 0.552 188 D N 2.002 122.451 120.400 0.082 0.000 2.814 188 D HA -0.301 4.339 4.640 -0.000 0.000 0.225 188 D C 0.319 176.671 176.300 0.088 0.000 1.170 188 D CA 0.996 55.045 54.000 0.082 0.000 0.638 188 D CB -1.008 39.810 40.800 0.030 0.000 1.050 188 D HN 0.524 nan 8.370 nan 0.000 0.418 189 H N -0.491 118.591 119.070 0.020 0.000 3.107 189 H HA 0.180 4.736 4.556 -0.000 0.000 0.342 189 H C 1.590 176.930 175.328 0.019 0.000 1.076 189 H CA 1.869 57.928 56.048 0.017 0.000 1.356 189 H CB 0.021 29.797 29.762 0.024 0.000 1.281 189 H HN 0.434 nan 8.280 nan 0.000 0.604 190 G N 2.773 111.163 108.800 -0.685 0.000 2.627 190 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.312 190 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.312 190 G C 1.181 176.027 174.900 -0.091 0.000 1.299 190 G CA 0.960 45.860 45.100 -0.334 0.000 0.989 190 G HN 0.676 nan 8.290 nan 0.000 0.547 191 S N 1.600 117.296 115.700 -0.006 0.000 2.571 191 S HA 0.357 4.827 4.470 -0.000 0.000 0.245 191 S C 1.172 175.780 174.600 0.013 0.000 0.976 191 S CA 1.862 60.065 58.200 0.005 0.000 0.954 191 S CB -0.775 62.441 63.200 0.025 0.000 0.756 191 S HN 2.419 nan 8.310 nan 0.000 0.535 192 G N 0.929 109.748 108.800 0.031 0.000 2.885 192 G HA2 0.009 3.969 3.960 -0.000 0.000 0.685 192 G HA3 0.009 3.969 3.960 -0.000 0.000 0.685 192 G C -1.355 173.585 174.900 0.067 0.000 1.216 192 G CA -1.050 44.071 45.100 0.035 0.000 0.790 192 G HN 0.229 nan 8.290 nan 0.000 0.631 193 E N 1.120 121.369 120.200 0.083 0.000 2.235 193 E HA 0.402 4.752 4.350 -0.000 0.000 0.252 193 E C -0.590 176.083 176.600 0.121 0.000 0.886 193 E CA -0.807 55.658 56.400 0.109 0.000 0.767 193 E CB 1.629 31.415 29.700 0.143 0.000 1.205 193 E HN 0.372 nan 8.360 nan 0.000 0.421 194 D N 1.079 121.520 120.400 0.069 0.000 2.407 194 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 194 D C 0.014 176.348 176.300 0.056 0.000 1.083 194 D CA 0.194 54.216 54.000 0.037 0.000 0.844 194 D CB 0.441 41.197 40.800 -0.074 0.000 0.967 194 D HN 0.263 nan 8.370 nan 0.000 0.506 195 c N 0.127 118.747 118.600 0.033 0.000 2.407 195 c HA 0.711 5.281 4.570 -0.000 0.000 0.366 195 c C 0.156 174.325 174.090 0.131 0.000 1.213 195 c CA -0.688 55.603 56.329 -0.062 0.000 2.011 195 c CB 2.103 44.467 42.510 -0.244 0.000 2.306 195 c HN -0.099 nan 8.230 nan 0.000 0.527 196 V N 1.277 121.245 119.914 0.090 0.000 2.680 196 V HA 0.770 4.890 4.120 -0.000 0.000 0.309 196 V C -0.069 176.008 176.094 -0.029 0.000 1.052 196 V CA -0.274 62.033 62.300 0.012 0.000 0.908 196 V CB 1.949 33.638 31.823 -0.223 0.000 1.001 196 V HN 1.038 nan 8.190 nan 0.000 0.431 197 T N 1.744 116.237 114.554 -0.101 0.000 2.916 197 T HA 0.692 5.041 4.350 -0.000 0.000 0.298 197 T C -0.770 173.863 174.700 -0.111 0.000 1.031 197 T CA -0.453 61.556 62.100 -0.151 0.000 0.993 197 T CB 1.690 70.424 68.868 -0.223 0.000 1.045 197 T HN 0.644 nan 8.240 nan 0.000 0.454 198 I N 4.150 124.641 120.570 -0.133 0.000 2.440 198 I HA 0.664 4.834 4.170 -0.000 0.000 0.294 198 I C -0.036 176.098 176.117 0.027 0.000 0.995 198 I CA -0.801 60.494 61.300 -0.010 0.000 1.306 198 I CB 1.032 39.004 38.000 -0.047 0.000 1.407 198 I HN 0.802 nan 8.210 nan 0.000 0.501 199 V N 3.731 123.686 119.914 0.069 0.000 3.158 199 V HA 0.494 4.613 4.120 -0.000 0.000 0.315 199 V C -0.456 175.657 176.094 0.033 0.000 1.148 199 V CA -0.897 61.428 62.300 0.041 0.000 1.042 199 V CB 1.665 33.515 31.823 0.046 0.000 1.101 199 V HN 0.657 nan 8.190 nan 0.000 0.448 200 D N 3.180 123.590 120.400 0.017 0.000 2.479 200 D HA 0.155 4.795 4.640 -0.000 0.000 0.253 200 D C 0.332 176.641 176.300 0.016 0.000 1.278 200 D CA 0.867 54.874 54.000 0.013 0.000 1.145 200 D CB -0.279 40.524 40.800 0.004 0.000 1.118 200 D HN 0.744 nan 8.370 nan 0.000 0.513 201 N N -0.031 118.682 118.700 0.022 0.000 2.495 201 N HA -0.102 4.637 4.740 -0.000 0.000 0.313 201 N C 1.194 176.719 175.510 0.024 0.000 0.827 201 N CA 1.054 54.116 53.050 0.019 0.000 1.191 201 N CB 0.005 38.505 38.487 0.020 0.000 2.383 201 N HN 0.394 nan 8.380 nan 0.000 1.206 202 G N 1.414 110.242 108.800 0.047 0.000 2.238 202 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 202 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 202 G C -0.028 174.930 174.900 0.097 0.000 0.996 202 G CA 0.350 45.493 45.100 0.073 0.000 0.632 202 G HN 0.249 nan 8.290 nan 0.000 0.503 203 L N 0.291 121.540 121.223 0.044 0.000 2.472 203 L HA 0.512 4.852 4.340 -0.000 0.000 0.260 203 L C 0.764 177.739 176.870 0.176 0.000 1.209 203 L CA -0.613 54.216 54.840 -0.018 0.000 0.817 203 L CB 0.227 42.277 42.059 -0.015 0.000 1.106 203 L HN 0.178 nan 8.230 nan 0.000 0.479 204 W N 0.499 121.715 121.300 -0.141 0.000 2.655 204 W HA 0.467 5.126 4.660 -0.000 0.000 0.358 204 W C -0.279 176.267 176.519 0.045 0.000 1.100 204 W CA -1.122 56.117 57.345 -0.176 0.000 1.195 204 W CB 0.730 29.841 29.460 -0.581 0.000 1.403 204 W HN 0.355 nan 8.180 nan 0.000 0.589 205 N N 1.194 120.095 118.700 0.334 0.000 2.369 205 N HA 0.142 4.882 4.740 -0.000 0.000 0.287 205 N C -1.363 174.327 175.510 0.300 0.000 1.067 205 N CA -0.419 52.822 53.050 0.318 0.000 0.888 205 N CB 1.307 39.892 38.487 0.165 0.000 1.616 205 N HN 0.327 nan 8.380 nan 0.000 0.482 206 D N 2.935 123.536 120.400 0.335 0.000 2.341 206 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 206 D C 0.030 176.421 176.300 0.152 0.000 1.106 206 D CA 0.024 54.174 54.000 0.249 0.000 0.905 206 D CB 1.214 42.130 40.800 0.194 0.000 1.202 206 D HN 0.597 nan 8.370 nan 0.000 0.426 207 I N -0.625 120.024 120.570 0.132 0.000 3.149 207 I HA 0.149 4.318 4.170 -0.000 0.000 0.310 207 I C -0.818 175.365 176.117 0.111 0.000 1.343 207 I CA -0.841 60.515 61.300 0.092 0.000 0.955 207 I CB 2.180 40.191 38.000 0.019 0.000 1.309 207 I HN 0.440 nan 8.210 nan 0.000 0.478 208 S N 1.982 117.747 115.700 0.108 0.000 2.546 208 S HA 0.021 4.491 4.470 -0.000 0.000 0.290 208 S C 0.822 175.516 174.600 0.156 0.000 1.290 208 S CA -0.303 57.964 58.200 0.110 0.000 1.069 208 S CB 0.147 63.414 63.200 0.111 0.000 0.846 208 S HN 0.650 nan 8.310 nan 0.000 0.495 209 c N 4.500 123.142 118.600 0.070 0.000 2.511 209 c HA 0.120 4.690 4.570 -0.000 0.000 0.277 209 c C 2.171 176.310 174.090 0.082 0.000 1.451 209 c CA -0.240 56.084 56.329 -0.009 0.000 1.735 209 c CB -1.666 40.733 42.510 -0.185 0.000 1.704 209 c HN 0.872 nan 8.230 nan 0.000 0.571 210 Q N 0.919 120.801 119.800 0.137 0.000 2.396 210 Q HA 0.366 4.706 4.340 -0.000 0.000 0.209 210 Q C 0.997 177.126 176.000 0.214 0.000 0.906 210 Q CA 0.190 56.076 55.803 0.138 0.000 0.927 210 Q CB -0.036 28.759 28.738 0.096 0.000 1.069 210 Q HN 0.608 nan 8.270 nan 0.000 0.523 211 A N 0.193 123.187 122.820 0.291 0.000 2.440 211 A HA 0.442 4.762 4.320 -0.000 0.000 0.251 211 A C -0.153 177.732 177.584 0.502 0.000 1.089 211 A CA -0.184 52.053 52.037 0.334 0.000 0.779 211 A CB 0.436 19.618 19.000 0.304 0.000 1.022 211 A HN 0.191 nan 8.150 nan 0.000 0.492 212 S N 1.920 117.857 115.700 0.396 0.000 2.465 212 S HA 0.498 4.968 4.470 -0.000 0.000 0.279 212 S C -0.443 174.366 174.600 0.347 0.000 1.201 212 S CA -0.157 58.271 58.200 0.380 0.000 1.053 212 S CB 0.085 63.402 63.200 0.195 0.000 0.953 212 S HN 0.768 nan 8.310 nan 0.000 0.488 213 H N 0.140 119.198 119.070 -0.020 0.000 2.908 213 H HA 0.435 4.991 4.556 -0.000 0.000 0.350 213 H C -0.066 175.233 175.328 -0.048 0.000 1.217 213 H CA -0.760 55.161 56.048 -0.211 0.000 1.168 213 H CB 0.434 29.774 29.762 -0.702 0.000 1.891 213 H HN 0.379 nan 8.280 nan 0.000 0.566 214 T N 1.374 115.954 114.554 0.043 0.000 2.831 214 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 214 T C 0.358 175.101 174.700 0.072 0.000 0.981 214 T CA 0.105 62.233 62.100 0.047 0.000 1.174 214 T CB -0.292 68.587 68.868 0.018 0.000 0.929 214 T HN 0.640 nan 8.240 nan 0.000 0.532 215 A N 3.826 126.684 122.820 0.064 0.000 2.440 215 A HA 0.558 4.878 4.320 -0.000 0.000 0.251 215 A C -0.177 177.405 177.584 -0.003 0.000 1.089 215 A CA -0.456 51.609 52.037 0.046 0.000 0.779 215 A CB 0.373 19.390 19.000 0.028 0.000 1.022 215 A HN 0.702 nan 8.150 nan 0.000 0.492 216 V N 2.722 122.631 119.914 -0.008 0.000 2.653 216 V HA 0.226 4.346 4.120 -0.000 0.000 0.298 216 V C -0.283 175.802 176.094 -0.015 0.000 1.097 216 V CA -0.749 61.546 62.300 -0.009 0.000 0.908 216 V CB 1.031 32.840 31.823 -0.024 0.000 1.024 216 V HN 1.133 nan 8.190 nan 0.000 0.435 217 c N 3.539 122.135 118.600 -0.007 0.000 2.328 217 c HA 0.911 5.481 4.570 -0.000 0.000 0.378 217 c C 0.230 174.224 174.090 -0.160 0.000 1.249 217 c CA -0.487 55.758 56.329 -0.140 0.000 2.204 217 c CB 1.231 43.624 42.510 -0.195 0.000 2.218 217 c HN 1.049 nan 8.230 nan 0.000 0.564 218 E N -0.269 119.607 120.200 -0.540 0.000 2.383 218 E HA 0.751 5.101 4.350 -0.000 0.000 0.275 218 E C -1.924 174.013 176.600 -1.106 0.000 0.918 218 E CA -0.495 55.544 56.400 -0.601 0.000 0.764 218 E CB 1.222 30.733 29.700 -0.314 0.000 1.252 218 E HN 0.479 nan 8.360 nan 0.000 0.449 219 F N 0.308 119.823 119.950 -0.726 0.000 2.556 219 F HA 0.437 4.964 4.527 -0.000 0.000 0.314 219 F C -2.289 173.293 175.800 -0.364 0.000 1.106 219 F CA -2.510 55.160 58.000 -0.550 0.000 0.911 219 F CB 2.029 40.597 39.000 -0.720 0.000 1.190 219 F HN 0.288 nan 8.300 nan 0.000 0.448 220 P HA -0.013 nan 4.420 nan 0.000 0.266 220 P C -0.293 177.038 177.300 0.051 0.000 1.180 220 P CA 0.135 63.225 63.100 -0.016 0.000 0.765 220 P CB 0.397 32.103 31.700 0.011 0.000 0.806 221 A N 0.000 122.831 122.820 0.019 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 221 A CA 0.000 52.065 52.037 0.047 0.000 0.836 221 A CB 0.000 19.010 19.000 0.016 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486