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 1kwt_1_C 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 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.643 122.211 120.570 -0.002 0.000 2.132 74 I HA -0.366 3.804 4.170 0.000 0.000 0.238 74 I C 2.197 178.313 176.117 -0.002 0.000 1.012 74 I CA 2.809 64.108 61.300 -0.002 0.000 1.288 74 I CB -1.723 36.276 38.000 -0.002 0.000 0.997 74 I HN 0.662 nan 8.210 nan 0.000 0.402 75 E N -0.029 120.170 120.200 -0.002 0.000 2.150 75 E HA -0.130 4.220 4.350 0.000 0.000 0.193 75 E C 2.305 178.903 176.600 -0.002 0.000 0.985 75 E CA 0.954 57.352 56.400 -0.002 0.000 0.814 75 E CB -0.072 29.627 29.700 -0.002 0.000 0.752 75 E HN 0.335 nan 8.360 nan 0.000 0.466 76 V N 1.592 121.504 119.914 -0.002 0.000 2.307 76 V HA -0.246 3.874 4.120 0.000 0.000 0.245 76 V C 2.007 178.100 176.094 -0.003 0.000 1.045 76 V CA 1.729 64.027 62.300 -0.003 0.000 1.024 76 V CB -0.326 31.495 31.823 -0.003 0.000 0.651 76 V HN 0.186 nan 8.190 nan 0.000 0.449 77 K N -0.329 120.070 120.400 -0.003 0.000 2.097 77 K HA -0.172 4.148 4.320 0.000 0.000 0.206 77 K C 2.066 178.664 176.600 -0.003 0.000 1.049 77 K CA 1.221 57.507 56.287 -0.003 0.000 0.933 77 K CB -0.324 32.175 32.500 -0.003 0.000 0.717 77 K HN 0.224 nan 8.250 nan 0.000 0.442 78 L N 0.957 122.178 121.223 -0.003 0.000 2.056 78 L HA -0.083 4.257 4.340 0.000 0.000 0.207 78 L C 2.228 179.096 176.870 -0.003 0.000 1.078 78 L CA 1.556 56.395 54.840 -0.003 0.000 0.749 78 L CB -0.563 41.495 42.059 -0.003 0.000 0.901 78 L HN 0.123 nan 8.230 nan 0.000 0.433 79 A N -0.786 122.032 122.820 -0.003 0.000 1.930 79 A HA -0.228 4.092 4.320 0.000 0.000 0.217 79 A C 2.142 179.723 177.584 -0.004 0.000 1.175 79 A CA 1.650 53.684 52.037 -0.004 0.000 0.627 79 A CB -0.855 18.143 19.000 -0.004 0.000 0.815 79 A HN 0.583 nan 8.150 nan 0.000 0.443 80 N N -0.433 118.265 118.700 -0.004 0.000 2.142 80 N HA -0.114 4.626 4.740 0.000 0.000 0.186 80 N C 1.713 177.220 175.510 -0.005 0.000 1.023 80 N CA 1.948 54.995 53.050 -0.005 0.000 0.852 80 N CB -0.343 38.142 38.487 -0.004 0.000 0.998 80 N HN 0.471 nan 8.380 nan 0.000 0.424 81 M N -0.005 119.592 119.600 -0.005 0.000 2.279 81 M HA -0.120 4.360 4.480 0.000 0.000 0.264 81 M C 2.022 178.319 176.300 -0.005 0.000 1.062 81 M CA 1.200 56.498 55.300 -0.005 0.000 1.099 81 M CB -0.190 32.408 32.600 -0.004 0.000 1.394 81 M HN 0.342 nan 8.290 nan 0.000 0.426 82 E N 0.564 120.761 120.200 -0.005 0.000 2.072 82 E HA -0.170 4.180 4.350 0.000 0.000 0.191 82 E C 1.902 178.498 176.600 -0.007 0.000 0.985 82 E CA 1.286 57.682 56.400 -0.006 0.000 0.801 82 E CB 0.068 29.765 29.700 -0.005 0.000 0.750 82 E HN 0.476 nan 8.360 nan 0.000 0.452 83 A N 1.089 123.905 122.820 -0.007 0.000 1.929 83 A HA -0.143 4.177 4.320 0.000 0.000 0.216 83 A C 1.983 179.562 177.584 -0.008 0.000 1.176 83 A CA 1.155 53.187 52.037 -0.008 0.000 0.628 83 A CB -0.333 18.663 19.000 -0.007 0.000 0.816 83 A HN 0.212 nan 8.150 nan 0.000 0.444 84 E N 0.107 120.302 120.200 -0.008 0.000 2.077 84 E HA -0.145 4.205 4.350 0.000 0.000 0.193 84 E C 1.970 178.564 176.600 -0.009 0.000 0.989 84 E CA 1.074 57.469 56.400 -0.008 0.000 0.800 84 E CB -0.359 29.337 29.700 -0.007 0.000 0.746 84 E HN 0.730 nan 8.360 nan 0.000 0.452 85 I N 1.728 122.293 120.570 -0.009 0.000 2.202 85 I HA -0.255 3.915 4.170 0.000 0.000 0.242 85 I C 2.003 178.113 176.117 -0.011 0.000 1.091 85 I CA 0.801 62.096 61.300 -0.009 0.000 1.368 85 I CB -0.298 37.698 38.000 -0.008 0.000 1.058 85 I HN 0.031 nan 8.210 nan 0.000 0.410 86 N N 0.377 119.071 118.700 -0.011 0.000 2.166 86 N HA -0.130 4.610 4.740 0.000 0.000 0.186 86 N C 1.833 177.334 175.510 -0.015 0.000 1.019 86 N CA 1.683 54.726 53.050 -0.012 0.000 0.856 86 N CB -0.535 37.946 38.487 -0.011 0.000 0.993 86 N HN 0.318 nan 8.380 nan 0.000 0.426 87 T N 1.973 116.519 114.554 -0.014 0.000 2.746 87 T HA -0.014 4.336 4.350 0.000 0.000 0.267 87 T C 2.163 176.852 174.700 -0.018 0.000 1.039 87 T CA 0.641 62.731 62.100 -0.016 0.000 1.142 87 T CB -0.206 68.654 68.868 -0.013 0.000 0.866 87 T HN 0.142 nan 8.240 nan 0.000 0.444 88 L N 0.343 121.556 121.223 -0.017 0.000 2.093 88 L HA -0.078 4.262 4.340 0.000 0.000 0.208 88 L C 2.640 179.496 176.870 -0.024 0.000 1.085 88 L CA 1.299 56.128 54.840 -0.019 0.000 0.755 88 L CB -0.378 41.672 42.059 -0.016 0.000 0.904 88 L HN 0.226 nan 8.230 nan 0.000 0.435 89 K N -0.597 119.790 120.400 -0.021 0.000 2.057 89 K HA -0.114 4.206 4.320 0.000 0.000 0.207 89 K C 2.274 178.857 176.600 -0.029 0.000 1.049 89 K CA 1.539 57.811 56.287 -0.024 0.000 0.931 89 K CB -0.129 32.359 32.500 -0.019 0.000 0.714 89 K HN 0.170 nan 8.250 nan 0.000 0.440 90 S N 1.233 116.917 115.700 -0.027 0.000 2.368 90 S HA -0.099 4.371 4.470 0.000 0.000 0.224 90 S C 1.737 176.315 174.600 -0.038 0.000 1.029 90 S CA 1.175 59.357 58.200 -0.031 0.000 0.988 90 S CB -0.056 63.128 63.200 -0.027 0.000 0.838 90 S HN 0.267 nan 8.310 nan 0.000 0.462 91 K N 0.633 121.011 120.400 -0.036 0.000 2.057 91 K HA -0.055 4.265 4.320 0.000 0.000 0.207 91 K C 2.085 178.651 176.600 -0.057 0.000 1.049 91 K CA 0.973 57.235 56.287 -0.041 0.000 0.931 91 K CB -0.366 32.114 32.500 -0.032 0.000 0.714 91 K HN 0.182 nan 8.250 nan 0.000 0.440 92 L N 1.934 123.122 121.223 -0.057 0.000 2.093 92 L HA -0.149 4.191 4.340 0.000 0.000 0.208 92 L C 2.239 179.052 176.870 -0.096 0.000 1.085 92 L CA 1.750 56.544 54.840 -0.078 0.000 0.755 92 L CB -0.454 41.569 42.059 -0.061 0.000 0.904 92 L HN 0.190 nan 8.230 nan 0.000 0.435 93 E N -0.625 119.532 120.200 -0.072 0.000 2.110 93 E HA -0.256 4.094 4.350 0.000 0.000 0.193 93 E C 2.290 178.841 176.600 -0.083 0.000 0.988 93 E CA 1.435 57.794 56.400 -0.069 0.000 0.804 93 E CB -0.250 29.421 29.700 -0.048 0.000 0.745 93 E HN 0.615 nan 8.360 nan 0.000 0.458 94 L N 0.464 121.640 121.223 -0.079 0.000 2.056 94 L HA -0.130 4.210 4.340 0.000 0.000 0.207 94 L C 2.328 179.135 176.870 -0.105 0.000 1.078 94 L CA 1.618 56.410 54.840 -0.080 0.000 0.749 94 L CB -0.352 41.669 42.059 -0.064 0.000 0.901 94 L HN 0.210 nan 8.230 nan 0.000 0.433 95 T N -0.048 114.421 114.554 -0.142 0.000 2.720 95 T HA -0.217 4.133 4.350 0.000 0.000 0.268 95 T C 1.544 175.985 174.700 -0.431 0.000 1.037 95 T CA 2.082 64.028 62.100 -0.256 0.000 1.144 95 T CB -0.468 68.232 68.868 -0.280 0.000 0.864 95 T HN 0.497 nan 8.240 nan 0.000 0.444 96 N N 0.314 118.829 118.700 -0.307 0.000 2.120 96 N HA -0.062 4.678 4.740 0.000 0.000 0.188 96 N C 1.998 177.430 175.510 -0.130 0.000 1.024 96 N CA 0.853 53.757 53.050 -0.244 0.000 0.852 96 N CB -0.004 38.396 38.487 -0.145 0.000 1.003 96 N HN 0.378 nan 8.380 nan 0.000 0.424 97 K N 0.609 120.950 120.400 -0.099 0.000 2.057 97 K HA -0.124 4.196 4.320 0.000 0.000 0.207 97 K C 1.963 178.553 176.600 -0.016 0.000 1.049 97 K CA 0.790 57.038 56.287 -0.064 0.000 0.931 97 K CB -0.205 32.252 32.500 -0.071 0.000 0.714 97 K HN 0.088 nan 8.250 nan 0.000 0.440 98 L N 1.058 122.283 121.223 0.003 0.000 2.046 98 L HA -0.171 4.169 4.340 0.000 0.000 0.208 98 L C 1.965 178.969 176.870 0.222 0.000 1.077 98 L CA 1.846 56.750 54.840 0.108 0.000 0.747 98 L CB -0.546 41.579 42.059 0.110 0.000 0.896 98 L HN 0.259 nan 8.230 nan 0.000 0.432 99 H N -1.078 117.981 119.070 -0.019 0.000 2.357 99 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 99 H C 2.119 177.382 175.328 -0.109 0.000 1.082 99 H CA 0.696 56.720 56.048 -0.041 0.000 1.342 99 H CB 0.059 29.793 29.762 -0.047 0.000 1.389 99 H HN 0.544 nan 8.280 nan 0.000 0.511 100 A N 1.431 124.214 122.820 -0.061 0.000 1.877 100 A HA -0.205 4.115 4.320 0.000 0.000 0.216 100 A C 2.160 179.562 177.584 -0.303 0.000 1.186 100 A CA 1.360 53.142 52.037 -0.424 0.000 0.620 100 A CB -0.952 17.729 19.000 -0.532 0.000 0.822 100 A HN 0.410 nan 8.150 nan 0.000 0.443 101 F N 2.135 121.944 119.950 -0.234 0.000 2.065 101 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 101 F C 2.785 178.512 175.800 -0.122 0.000 1.112 101 F CA 2.273 60.178 58.000 -0.159 0.000 1.212 101 F CB -0.501 38.442 39.000 -0.096 0.000 0.975 101 F HN 0.317 nan 8.300 nan 0.000 0.476 102 S N -0.186 115.478 115.700 -0.060 0.000 2.447 102 S HA -0.208 4.262 4.470 0.000 0.000 0.233 102 S C 1.926 176.425 174.600 -0.168 0.000 1.006 102 S CA 1.276 59.386 58.200 -0.151 0.000 0.957 102 S CB -0.782 62.398 63.200 -0.034 0.000 0.773 102 S HN 0.552 nan 8.310 nan 0.000 0.507 103 M N 0.673 120.178 119.600 -0.158 0.000 2.595 103 M HA 0.206 4.686 4.480 0.000 0.000 0.248 103 M C 1.637 177.874 176.300 -0.105 0.000 1.119 103 M CA 0.764 56.004 55.300 -0.100 0.000 1.079 103 M CB -0.009 32.557 32.600 -0.057 0.000 1.472 103 M HN 0.678 nan 8.290 nan 0.000 0.501 104 G N 1.065 109.737 108.800 -0.212 0.000 2.179 104 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 104 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 104 G C 0.136 174.945 174.900 -0.151 0.000 0.990 104 G CA -0.313 44.683 45.100 -0.173 0.000 0.646 104 G HN 0.421 nan 8.290 nan 0.000 0.517 105 K N 1.195 121.433 120.400 -0.271 0.000 2.447 105 K HA 0.232 4.552 4.320 0.000 0.000 0.281 105 K C 0.183 176.729 176.600 -0.089 0.000 1.031 105 K CA 0.118 56.262 56.287 -0.239 0.000 1.019 105 K CB 0.243 32.377 32.500 -0.609 0.000 0.918 105 K HN 0.026 nan 8.250 nan 0.000 0.476 106 K N 2.190 122.583 120.400 -0.012 0.000 2.118 106 K HA 0.088 4.408 4.320 0.000 0.000 0.267 106 K C -0.133 176.486 176.600 0.032 0.000 0.991 106 K CA -0.384 55.914 56.287 0.019 0.000 0.916 106 K CB 1.527 34.045 32.500 0.030 0.000 1.041 106 K HN 0.804 nan 8.250 nan 0.000 0.455 107 S N -0.058 115.667 115.700 0.042 0.000 2.563 107 S HA 0.112 4.582 4.470 0.000 0.000 0.294 107 S C 1.169 175.787 174.600 0.029 0.000 1.279 107 S CA 0.346 58.567 58.200 0.035 0.000 1.069 107 S CB -0.081 63.139 63.200 0.033 0.000 0.828 107 S HN 0.885 nan 8.310 nan 0.000 0.497 108 G N 1.796 110.612 108.800 0.026 0.000 2.180 108 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 108 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 108 G C -0.042 174.874 174.900 0.026 0.000 0.989 108 G CA 0.636 45.750 45.100 0.023 0.000 0.692 108 G HN 0.761 nan 8.290 nan 0.000 0.526 109 K N 0.362 120.782 120.400 0.033 0.000 2.259 109 K HA 0.423 4.743 4.320 0.000 0.000 0.249 109 K C 0.629 177.247 176.600 0.030 0.000 0.942 109 K CA -0.771 55.534 56.287 0.031 0.000 0.816 109 K CB 1.818 34.343 32.500 0.043 0.000 1.155 109 K HN 0.567 nan 8.250 nan 0.000 0.428 110 K N 0.998 121.374 120.400 -0.040 0.000 2.219 110 K HA 0.384 4.704 4.320 0.000 0.000 0.258 110 K C -0.185 176.282 176.600 -0.220 0.000 1.008 110 K CA -0.356 55.850 56.287 -0.135 0.000 0.928 110 K CB 0.231 32.564 32.500 -0.279 0.000 0.983 110 K HN 0.475 nan 8.250 nan 0.000 0.484 111 F N -0.905 118.793 119.950 -0.421 0.000 2.563 111 F HA 0.631 5.158 4.527 0.000 0.000 0.316 111 F C -1.504 174.022 175.800 -0.458 0.000 1.076 111 F CA -1.498 56.267 58.000 -0.392 0.000 0.921 111 F CB 1.081 40.023 39.000 -0.096 0.000 1.209 111 F HN 0.282 nan 8.300 nan 0.000 0.462 112 F N 2.864 122.902 119.950 0.146 0.000 2.450 112 F HA 0.730 5.257 4.527 -0.000 0.000 0.332 112 F C -0.100 175.781 175.800 0.135 0.000 1.093 112 F CA -1.213 56.806 58.000 0.033 0.000 1.003 112 F CB 2.046 41.059 39.000 0.022 0.000 1.151 112 F HN 0.609 nan 8.300 nan 0.000 0.474 113 V N -0.853 119.218 119.914 0.262 0.000 2.925 113 V HA 0.923 5.043 4.120 0.000 0.000 0.311 113 V C -0.856 175.299 176.094 0.103 0.000 1.104 113 V CA -0.464 61.966 62.300 0.217 0.000 0.954 113 V CB 1.557 33.554 31.823 0.290 0.000 1.022 113 V HN 0.853 nan 8.190 nan 0.000 0.427 114 T N 1.451 115.998 114.554 -0.011 0.000 2.894 114 T HA 0.475 4.825 4.350 0.000 0.000 0.309 114 T C -0.032 174.536 174.700 -0.220 0.000 1.208 114 T CA 0.100 62.122 62.100 -0.130 0.000 1.016 114 T CB 1.839 70.560 68.868 -0.245 0.000 1.192 114 T HN 1.163 nan 8.240 nan 0.000 0.491 115 N N 1.735 120.349 118.700 -0.143 0.000 2.203 115 N HA 0.094 4.834 4.740 0.000 0.000 0.207 115 N C 0.405 175.913 175.510 -0.004 0.000 1.130 115 N CA 0.015 53.030 53.050 -0.058 0.000 0.861 115 N CB -0.383 38.115 38.487 0.018 0.000 1.005 115 N HN 0.803 nan 8.380 nan 0.000 0.507 116 H N -1.193 117.908 119.070 0.052 0.000 3.211 116 H HA -0.172 4.384 4.556 -0.000 0.000 0.240 116 H C -0.465 174.886 175.328 0.038 0.000 1.148 116 H CA 1.216 57.289 56.048 0.042 0.000 1.160 116 H CB -1.582 28.200 29.762 0.033 0.000 1.232 116 H HN 0.638 nan 8.280 nan 0.000 0.321 117 E N 1.092 121.352 120.200 0.100 0.000 2.331 117 E HA 0.369 4.719 4.350 0.000 0.000 0.272 117 E C 0.026 176.673 176.600 0.079 0.000 1.036 117 E CA -0.496 55.952 56.400 0.081 0.000 0.864 117 E CB 0.865 30.602 29.700 0.062 0.000 1.035 117 E HN 0.236 nan 8.360 nan 0.000 0.408 118 R N 4.167 124.706 120.500 0.066 0.000 2.460 118 R HA 0.521 4.861 4.340 0.000 0.000 0.303 118 R C -0.190 176.156 176.300 0.077 0.000 0.968 118 R CA -0.336 55.802 56.100 0.063 0.000 0.889 118 R CB 1.353 31.655 30.300 0.003 0.000 1.123 118 R HN 0.572 nan 8.270 nan 0.000 0.455 119 M N -0.040 119.647 119.600 0.145 0.000 2.833 119 M HA 0.554 5.034 4.480 0.000 0.000 0.270 119 M C -2.979 173.492 176.300 0.284 0.000 1.209 119 M CA -2.556 52.833 55.300 0.149 0.000 0.826 119 M CB 2.242 34.901 32.600 0.098 0.000 1.657 119 M HN 0.147 nan 8.290 nan 0.000 0.492 120 P HA 0.152 nan 4.420 nan 0.000 0.272 120 P C -0.041 177.269 177.300 0.016 0.000 1.223 120 P CA -0.262 62.964 63.100 0.211 0.000 0.784 120 P CB 0.312 32.077 31.700 0.109 0.000 0.923 121 F N 2.586 122.221 119.950 -0.524 0.000 2.120 121 F HA -0.282 4.246 4.527 0.000 0.000 0.300 121 F C 2.224 177.810 175.800 -0.357 0.000 1.095 121 F CA 2.616 60.100 58.000 -0.860 0.000 1.249 121 F CB -0.899 37.484 39.000 -1.029 0.000 0.995 121 F HN 0.312 nan 8.300 nan 0.000 0.480 122 S N -0.360 115.205 115.700 -0.226 0.000 2.383 122 S HA -0.244 4.226 4.470 0.000 0.000 0.229 122 S C 1.971 176.425 174.600 -0.243 0.000 1.030 122 S CA 1.418 59.473 58.200 -0.242 0.000 1.002 122 S CB -0.708 62.443 63.200 -0.081 0.000 0.829 122 S HN 0.522 nan 8.310 nan 0.000 0.467 123 K N 0.608 120.910 120.400 -0.163 0.000 2.217 123 K HA 0.109 4.429 4.320 0.000 0.000 0.202 123 K C 2.053 178.568 176.600 -0.143 0.000 1.051 123 K CA 0.983 57.203 56.287 -0.112 0.000 0.952 123 K CB -0.317 32.159 32.500 -0.040 0.000 0.736 123 K HN 0.289 nan 8.250 nan 0.000 0.453 124 V N 1.905 121.692 119.914 -0.211 0.000 2.307 124 V HA -0.232 3.888 4.120 0.000 0.000 0.245 124 V C 2.045 177.972 176.094 -0.279 0.000 1.045 124 V CA 1.650 63.835 62.300 -0.192 0.000 1.024 124 V CB -0.346 31.374 31.823 -0.172 0.000 0.651 124 V HN 0.267 nan 8.190 nan 0.000 0.449 125 K N 0.421 120.533 120.400 -0.480 0.000 2.057 125 K HA -0.142 4.178 4.320 0.000 0.000 0.207 125 K C 2.310 178.771 176.600 -0.233 0.000 1.049 125 K CA 1.544 57.582 56.287 -0.416 0.000 0.931 125 K CB -0.435 31.738 32.500 -0.544 0.000 0.714 125 K HN 0.468 nan 8.250 nan 0.000 0.440 126 A N 1.362 124.065 122.820 -0.195 0.000 1.933 126 A HA -0.145 4.175 4.320 0.000 0.000 0.218 126 A C 2.075 179.609 177.584 -0.082 0.000 1.175 126 A CA 1.066 53.033 52.037 -0.116 0.000 0.628 126 A CB -0.421 18.524 19.000 -0.092 0.000 0.814 126 A HN 0.206 nan 8.150 nan 0.000 0.444 127 L N -0.150 121.023 121.223 -0.083 0.000 2.005 127 L HA -0.130 4.210 4.340 0.000 0.000 0.207 127 L C 2.476 179.325 176.870 -0.034 0.000 1.072 127 L CA 2.194 57.008 54.840 -0.043 0.000 0.744 127 L CB -1.026 41.014 42.059 -0.031 0.000 0.895 127 L HN 0.466 nan 8.230 nan 0.000 0.433 128 c N -1.049 117.506 118.600 -0.075 0.000 2.425 128 c HA -0.096 4.474 4.570 0.000 0.000 0.277 128 c C 2.887 176.932 174.090 -0.074 0.000 1.280 128 c CA 1.028 57.302 56.329 -0.090 0.000 1.744 128 c CB -1.207 41.200 42.510 -0.172 0.000 1.989 128 c HN 0.616 nan 8.230 nan 0.000 0.491 129 S N 0.359 116.010 115.700 -0.080 0.000 2.368 129 S HA -0.226 4.244 4.470 0.000 0.000 0.225 129 S C 1.840 176.431 174.600 -0.014 0.000 1.030 129 S CA 1.644 59.811 58.200 -0.055 0.000 0.999 129 S CB -0.427 62.734 63.200 -0.064 0.000 0.844 129 S HN 0.789 nan 8.310 nan 0.000 0.459 130 E N 0.817 121.012 120.200 -0.008 0.000 2.204 130 E HA -0.074 4.276 4.350 0.000 0.000 0.195 130 E C 1.294 177.922 176.600 0.047 0.000 0.990 130 E CA 0.731 57.139 56.400 0.013 0.000 0.821 130 E CB -0.079 29.625 29.700 0.007 0.000 0.750 130 E HN 0.447 nan 8.360 nan 0.000 0.477 131 L N 0.377 121.649 121.223 0.082 0.000 2.611 131 L HA 0.177 4.517 4.340 0.000 0.000 0.229 131 L C 0.096 177.113 176.870 0.244 0.000 1.137 131 L CA -0.249 54.691 54.840 0.166 0.000 0.901 131 L CB 0.155 42.375 42.059 0.269 0.000 1.098 131 L HN 0.062 nan 8.230 nan 0.000 0.456 132 R N 0.002 120.584 120.500 0.136 0.000 3.531 132 R HA -0.135 4.205 4.340 0.000 0.000 0.280 132 R C 0.181 176.564 176.300 0.139 0.000 1.130 132 R CA 0.747 56.919 56.100 0.120 0.000 0.757 132 R CB -2.608 27.764 30.300 0.120 0.000 1.218 132 R HN 0.501 nan 8.270 nan 0.000 0.454 133 G N -1.187 107.591 108.800 -0.037 0.000 3.251 133 G HA2 0.779 4.739 3.960 0.000 0.000 0.248 133 G HA3 0.779 4.739 3.960 0.000 0.000 0.248 133 G C -0.418 174.275 174.900 -0.345 0.000 1.320 133 G CA 0.322 45.132 45.100 -0.483 0.000 0.982 133 G HN 0.238 nan 8.290 nan 0.000 0.575 134 T N -3.177 111.128 114.554 -0.415 0.000 2.883 134 T HA 0.582 4.932 4.350 0.000 0.000 0.296 134 T C -0.535 174.040 174.700 -0.209 0.000 1.117 134 T CA -0.620 61.340 62.100 -0.234 0.000 1.006 134 T CB 1.415 70.189 68.868 -0.157 0.000 1.191 134 T HN 0.548 nan 8.240 nan 0.000 0.508 135 V N 1.856 121.697 119.914 -0.122 0.000 2.585 135 V HA 0.448 4.568 4.120 0.000 0.000 0.296 135 V C 1.378 177.465 176.094 -0.013 0.000 1.035 135 V CA -0.314 61.950 62.300 -0.059 0.000 1.084 135 V CB 0.011 31.834 31.823 0.001 0.000 0.953 135 V HN 1.265 nan 8.190 nan 0.000 0.483 136 A N 6.856 129.678 122.820 0.003 0.000 2.584 136 A HA 0.334 4.654 4.320 0.000 0.000 0.239 136 A C -0.162 177.413 177.584 -0.015 0.000 1.043 136 A CA 0.484 52.540 52.037 0.031 0.000 0.756 136 A CB -0.410 18.550 19.000 -0.067 0.000 0.963 136 A HN 0.749 nan 8.150 nan 0.000 0.511 137 I N 5.345 125.940 120.570 0.041 0.000 2.468 137 I HA 0.290 4.460 4.170 0.000 0.000 0.284 137 I C -2.311 173.841 176.117 0.058 0.000 1.038 137 I CA -1.985 59.331 61.300 0.027 0.000 1.083 137 I CB 2.659 40.683 38.000 0.040 0.000 1.223 137 I HN 0.504 nan 8.210 nan 0.000 0.443 138 P HA 0.265 nan 4.420 nan 0.000 0.281 138 P C -0.354 177.063 177.300 0.195 0.000 1.252 138 P CA -0.471 62.696 63.100 0.111 0.000 0.778 138 P CB 1.501 33.319 31.700 0.196 0.000 0.895 139 R N 2.235 122.745 120.500 0.017 0.000 2.308 139 R HA 0.170 4.510 4.340 0.000 0.000 0.202 139 R C 0.412 176.519 176.300 -0.322 0.000 0.898 139 R CA 0.286 56.381 56.100 -0.009 0.000 1.046 139 R CB -0.262 30.021 30.300 -0.029 0.000 1.026 139 R HN 0.670 nan 8.270 nan 0.000 0.512 140 N N -2.514 115.777 118.700 -0.682 0.000 3.106 140 N HA 0.232 4.972 4.740 0.000 0.000 0.253 140 N C 0.153 175.099 175.510 -0.940 0.000 1.506 140 N CA -0.127 52.330 53.050 -0.989 0.000 0.876 140 N CB 0.191 38.459 38.487 -0.364 0.000 1.452 140 N HN -0.212 nan 8.380 nan 0.000 0.542 141 A N -0.486 122.002 122.820 -0.555 0.000 1.972 141 A HA -0.192 4.128 4.320 0.000 0.000 0.219 141 A C 1.780 179.312 177.584 -0.086 0.000 1.169 141 A CA 1.927 53.865 52.037 -0.164 0.000 0.635 141 A CB -0.993 17.998 19.000 -0.016 0.000 0.810 141 A HN 0.820 nan 8.150 nan 0.000 0.446 142 E N -0.020 120.126 120.200 -0.090 0.000 2.028 142 E HA -0.217 4.133 4.350 0.000 0.000 0.191 142 E C 1.875 178.479 176.600 0.007 0.000 0.988 142 E CA 1.330 57.717 56.400 -0.022 0.000 0.799 142 E CB -0.178 29.518 29.700 -0.007 0.000 0.755 142 E HN 0.744 nan 8.360 nan 0.000 0.447 143 E N 0.239 120.437 120.200 -0.002 0.000 2.153 143 E HA -0.208 4.142 4.350 0.000 0.000 0.194 143 E C 1.949 178.521 176.600 -0.046 0.000 0.988 143 E CA 1.078 57.520 56.400 0.069 0.000 0.811 143 E CB -0.180 29.586 29.700 0.110 0.000 0.746 143 E HN 0.220 nan 8.360 nan 0.000 0.466 144 N N 1.253 119.938 118.700 -0.025 0.000 2.120 144 N HA -0.193 4.547 4.740 0.000 0.000 0.188 144 N C 1.691 177.206 175.510 0.009 0.000 1.024 144 N CA 1.302 54.383 53.050 0.052 0.000 0.852 144 N CB 0.064 38.686 38.487 0.225 0.000 1.003 144 N HN -0.015 nan 8.380 nan 0.000 0.424 145 K N -0.318 120.091 120.400 0.015 0.000 2.097 145 K HA 0.005 4.325 4.320 0.000 0.000 0.205 145 K C 1.853 178.455 176.600 0.003 0.000 1.050 145 K CA 1.070 57.367 56.287 0.017 0.000 0.938 145 K CB -0.195 32.320 32.500 0.025 0.000 0.718 145 K HN 0.222 nan 8.250 nan 0.000 0.442 146 A N 1.294 124.121 122.820 0.012 0.000 1.902 146 A HA -0.138 4.182 4.320 0.000 0.000 0.217 146 A C 2.046 179.596 177.584 -0.057 0.000 1.181 146 A CA 1.430 53.502 52.037 0.058 0.000 0.623 146 A CB -0.549 18.584 19.000 0.223 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.443 147 I N -0.821 119.567 120.570 -0.304 0.000 2.252 147 I HA -0.281 3.889 4.170 0.000 0.000 0.245 147 I C 2.784 178.808 176.117 -0.154 0.000 1.102 147 I CA 1.668 62.721 61.300 -0.412 0.000 1.385 147 I CB -0.381 37.276 38.000 -0.572 0.000 1.064 147 I HN 0.524 nan 8.210 nan 0.000 0.414 148 Q N 1.207 120.953 119.800 -0.089 0.000 2.135 148 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 148 Q C 1.948 177.949 176.000 0.001 0.000 0.981 148 Q CA 1.799 57.585 55.803 -0.029 0.000 0.856 148 Q CB 0.059 28.797 28.738 0.000 0.000 0.902 148 Q HN 0.553 nan 8.270 nan 0.000 0.425 149 E N -0.687 119.521 120.200 0.013 0.000 2.107 149 E HA -0.123 4.227 4.350 0.000 0.000 0.191 149 E C 2.056 178.695 176.600 0.065 0.000 0.982 149 E CA 1.163 57.587 56.400 0.041 0.000 0.809 149 E CB 0.200 29.929 29.700 0.049 0.000 0.756 149 E HN 0.195 nan 8.360 nan 0.000 0.459 150 V N 1.344 121.297 119.914 0.065 0.000 2.379 150 V HA -0.199 3.921 4.120 0.000 0.000 0.245 150 V C 2.282 178.432 176.094 0.093 0.000 1.044 150 V CA 1.791 64.147 62.300 0.094 0.000 1.036 150 V CB -0.512 31.380 31.823 0.114 0.000 0.664 150 V HN 0.293 nan 8.190 nan 0.000 0.453 151 A N -1.342 121.508 122.820 0.051 0.000 1.872 151 A HA -0.178 4.142 4.320 0.000 0.000 0.214 151 A C 1.830 179.486 177.584 0.121 0.000 1.187 151 A CA 1.954 54.030 52.037 0.066 0.000 0.614 151 A CB -0.241 18.767 19.000 0.012 0.000 0.826 151 A HN 0.546 nan 8.150 nan 0.000 0.442 152 K N -2.390 118.059 120.400 0.080 0.000 3.571 152 K HA -0.194 4.126 4.320 0.000 0.000 0.275 152 K C 0.490 177.118 176.600 0.047 0.000 1.034 152 K CA 1.719 58.046 56.287 0.066 0.000 1.116 152 K CB -2.115 30.433 32.500 0.080 0.000 1.386 152 K HN 0.789 nan 8.250 nan 0.000 0.466 153 T N -2.425 112.161 114.554 0.054 0.000 2.742 153 T HA 0.490 4.840 4.350 0.000 0.000 0.282 153 T C -0.095 174.620 174.700 0.026 0.000 1.025 153 T CA -0.358 61.766 62.100 0.041 0.000 1.020 153 T CB 1.698 70.597 68.868 0.052 0.000 1.317 153 T HN 0.178 nan 8.240 nan 0.000 0.538 154 S N 0.066 115.785 115.700 0.032 0.000 2.549 154 S HA 0.542 5.012 4.470 0.000 0.000 0.286 154 S C 0.043 174.624 174.600 -0.031 0.000 1.314 154 S CA -0.503 57.688 58.200 -0.014 0.000 1.062 154 S CB -0.329 62.887 63.200 0.026 0.000 0.865 154 S HN 1.431 nan 8.310 nan 0.000 0.498 155 A N 2.829 125.567 122.820 -0.137 0.000 2.449 155 A HA 0.691 5.011 4.320 0.000 0.000 0.302 155 A C -0.611 176.879 177.584 -0.157 0.000 1.048 155 A CA -0.924 51.053 52.037 -0.100 0.000 0.708 155 A CB 0.709 19.686 19.000 -0.037 0.000 1.274 155 A HN 0.757 nan 8.150 nan 0.000 0.410 156 F N 1.330 121.286 119.950 0.010 0.000 2.518 156 F HA 0.354 4.881 4.527 -0.000 0.000 0.359 156 F C 0.591 176.367 175.800 -0.041 0.000 1.118 156 F CA 0.564 58.572 58.000 0.014 0.000 1.287 156 F CB 0.641 39.792 39.000 0.252 0.000 1.132 156 F HN 0.354 nan 8.300 nan 0.000 0.587 157 L N 1.668 122.954 121.223 0.106 0.000 2.334 157 L HA 0.473 4.813 4.340 0.000 0.000 0.270 157 L C 0.859 177.794 176.870 0.110 0.000 1.018 157 L CA -0.947 53.857 54.840 -0.060 0.000 0.811 157 L CB 1.443 43.251 42.059 -0.418 0.000 1.271 157 L HN 0.709 nan 8.230 nan 0.000 0.443 158 G N 2.473 111.338 108.800 0.109 0.000 3.401 158 G HA2 0.456 4.416 3.960 0.000 0.000 0.251 158 G HA3 0.456 4.416 3.960 0.000 0.000 0.251 158 G C -0.187 174.830 174.900 0.196 0.000 0.960 158 G CA 0.060 45.294 45.100 0.222 0.000 1.900 158 G HN 0.331 nan 8.290 nan 0.000 0.645 159 I N 0.835 121.455 120.570 0.083 0.000 2.607 159 I HA 0.514 4.684 4.170 0.000 0.000 0.290 159 I C -0.262 175.893 176.117 0.063 0.000 1.129 159 I CA -0.708 60.636 61.300 0.073 0.000 1.042 159 I CB 2.792 40.770 38.000 -0.037 0.000 1.242 159 I HN 0.230 nan 8.210 nan 0.000 0.421 160 T N 0.032 114.655 114.554 0.115 0.000 2.821 160 T HA 0.364 4.715 4.350 0.000 0.000 0.306 160 T C -1.112 173.468 174.700 -0.200 0.000 1.313 160 T CA -0.734 61.370 62.100 0.005 0.000 1.012 160 T CB 2.136 70.904 68.868 -0.168 0.000 1.298 160 T HN 0.657 nan 8.240 nan 0.000 0.502 161 D N -0.395 119.669 120.400 -0.561 0.000 2.788 161 D HA 0.191 4.831 4.640 0.000 0.000 0.289 161 D C 0.638 176.721 176.300 -0.361 0.000 1.340 161 D CA -0.444 53.131 54.000 -0.708 0.000 0.831 161 D CB 0.224 40.159 40.800 -1.441 0.000 1.103 161 D HN 0.756 nan 8.370 nan 0.000 0.476 162 E N -0.078 119.993 120.200 -0.215 0.000 2.110 162 E HA -0.103 4.247 4.350 0.000 0.000 0.193 162 E C 1.825 178.368 176.600 -0.096 0.000 0.988 162 E CA 0.921 57.247 56.400 -0.123 0.000 0.804 162 E CB 0.386 30.049 29.700 -0.063 0.000 0.745 162 E HN 0.153 nan 8.360 nan 0.000 0.458 163 V N 0.365 120.223 119.914 -0.093 0.000 2.323 163 V HA -0.092 4.029 4.120 0.000 0.000 0.244 163 V C 0.913 176.962 176.094 -0.075 0.000 1.041 163 V CA 1.304 63.565 62.300 -0.065 0.000 1.025 163 V CB 0.103 31.898 31.823 -0.046 0.000 0.656 163 V HN 0.132 nan 8.190 nan 0.000 0.451 164 T N 0.290 114.780 114.554 -0.107 0.000 2.965 164 T HA 0.309 4.659 4.350 0.000 0.000 0.306 164 T C -0.704 173.906 174.700 -0.151 0.000 0.991 164 T CA -0.432 61.607 62.100 -0.101 0.000 1.001 164 T CB 1.823 70.646 68.868 -0.075 0.000 0.984 164 T HN 0.281 nan 8.240 nan 0.000 0.446 165 E N 1.838 121.957 120.200 -0.135 0.000 2.652 165 E HA 0.315 4.665 4.350 0.000 0.000 0.255 165 E C 1.420 177.928 176.600 -0.153 0.000 0.952 165 E CA 1.799 58.105 56.400 -0.157 0.000 0.947 165 E CB -0.319 29.321 29.700 -0.100 0.000 0.912 165 E HN 0.940 nan 8.360 nan 0.000 0.489 166 G N 4.089 112.764 108.800 -0.209 0.000 2.241 166 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 166 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 166 G C -0.176 174.674 174.900 -0.084 0.000 0.998 166 G CA 0.241 45.279 45.100 -0.105 0.000 0.621 166 G HN 0.517 nan 8.290 nan 0.000 0.519 167 Q N 0.588 120.278 119.800 -0.183 0.000 2.466 167 Q HA 0.555 4.895 4.340 0.000 0.000 0.242 167 Q C -0.511 175.380 176.000 -0.180 0.000 1.046 167 Q CA -0.432 55.316 55.803 -0.092 0.000 0.841 167 Q CB 0.379 29.076 28.738 -0.067 0.000 1.193 167 Q HN 0.341 nan 8.270 nan 0.000 0.508 168 F N 2.478 122.445 119.950 0.028 0.000 2.443 168 F HA 0.292 4.819 4.527 -0.000 0.000 0.353 168 F C 0.783 176.557 175.800 -0.044 0.000 1.101 168 F CA 0.351 58.373 58.000 0.037 0.000 1.226 168 F CB 0.614 39.718 39.000 0.174 0.000 1.140 168 F HN 0.222 nan 8.300 nan 0.000 0.557 169 M N 3.049 122.675 119.600 0.044 0.000 2.572 169 M HA 0.325 4.805 4.480 0.000 0.000 0.299 169 M C -0.980 175.300 176.300 -0.033 0.000 1.205 169 M CA -0.972 54.300 55.300 -0.045 0.000 0.876 169 M CB 1.995 34.595 32.600 0.000 0.000 1.728 169 M HN 0.436 nan 8.290 nan 0.000 0.458 170 Y N 0.032 120.401 120.300 0.115 0.000 2.397 170 Y HA 0.128 4.678 4.550 0.000 0.000 0.335 170 Y C 1.705 177.654 175.900 0.082 0.000 1.213 170 Y CA -0.562 57.595 58.100 0.095 0.000 1.391 170 Y CB 0.600 39.109 38.460 0.082 0.000 1.293 170 Y HN 0.543 nan 8.280 nan 0.000 0.557 171 V N -1.647 118.422 119.914 0.259 0.000 2.626 171 V HA -0.209 3.911 4.120 0.000 0.000 0.252 171 V C 1.532 177.704 176.094 0.130 0.000 1.067 171 V CA 1.998 64.405 62.300 0.178 0.000 1.081 171 V CB -1.312 30.619 31.823 0.180 0.000 0.686 171 V HN 0.972 nan 8.190 nan 0.000 0.468 172 T N -2.270 112.366 114.554 0.137 0.000 3.118 172 T HA 0.465 4.815 4.350 0.000 0.000 0.260 172 T C 1.047 175.808 174.700 0.102 0.000 1.139 172 T CA 0.620 62.767 62.100 0.078 0.000 1.085 172 T CB -0.461 68.419 68.868 0.020 0.000 0.934 172 T HN 1.904 nan 8.240 nan 0.000 0.518 173 G N -0.781 108.121 108.800 0.171 0.000 2.885 173 G HA2 0.478 4.438 3.960 0.000 0.000 0.685 173 G HA3 0.478 4.438 3.960 0.000 0.000 0.685 173 G C -0.031 175.014 174.900 0.242 0.000 1.216 173 G CA -0.547 44.649 45.100 0.160 0.000 0.790 173 G HN 1.785 nan 8.290 nan 0.000 0.631 174 G N 0.431 109.342 108.800 0.184 0.000 2.663 174 G HA2 0.314 4.274 3.960 0.000 0.000 0.686 174 G HA3 0.314 4.274 3.960 0.000 0.000 0.686 174 G C -0.180 174.794 174.900 0.122 0.000 1.288 174 G CA 0.038 45.254 45.100 0.193 0.000 0.836 174 G HN 1.118 nan 8.290 nan 0.000 0.584 175 R N -0.649 119.903 120.500 0.087 0.000 2.500 175 R HA 0.539 4.879 4.340 0.000 0.000 0.275 175 R C 0.887 177.155 176.300 -0.053 0.000 1.051 175 R CA -0.760 55.340 56.100 -0.001 0.000 1.088 175 R CB 0.643 30.971 30.300 0.047 0.000 1.063 175 R HN 0.487 nan 8.270 nan 0.000 0.511 176 L N 1.599 122.726 121.223 -0.160 0.000 2.490 176 L HA -0.001 4.339 4.340 0.000 0.000 0.274 176 L C 1.458 178.419 176.870 0.152 0.000 1.201 176 L CA 0.385 55.158 54.840 -0.111 0.000 0.869 176 L CB 0.547 42.596 42.059 -0.017 0.000 1.123 176 L HN 0.881 nan 8.230 nan 0.000 0.484 177 T N -0.972 113.780 114.554 0.330 0.000 3.044 177 T HA 0.145 4.495 4.350 0.000 0.000 0.260 177 T C -0.280 174.595 174.700 0.292 0.000 1.019 177 T CA -0.175 62.087 62.100 0.270 0.000 0.921 177 T CB 0.018 69.048 68.868 0.270 0.000 1.053 177 T HN 0.502 nan 8.240 nan 0.000 0.533 178 Y N 1.477 121.868 120.300 0.150 0.000 2.521 178 Y HA 0.520 5.070 4.550 0.000 0.000 0.328 178 Y C -1.507 174.359 175.900 -0.056 0.000 1.151 178 Y CA -0.855 57.274 58.100 0.048 0.000 1.054 178 Y CB 1.497 40.006 38.460 0.081 0.000 1.338 178 Y HN 0.266 nan 8.280 nan 0.000 0.453 179 S N 3.212 118.140 115.700 -1.287 0.000 2.607 179 S HA 0.558 5.028 4.470 0.000 0.000 0.273 179 S C -1.537 171.824 174.600 -2.065 0.000 1.148 179 S CA -0.891 56.229 58.200 -1.801 0.000 0.833 179 S CB 1.976 64.538 63.200 -1.063 0.000 1.130 179 S HN 0.722 nan 8.310 nan 0.000 0.470 180 N N -0.251 116.912 118.700 -2.561 0.000 2.636 180 N HA 0.291 5.031 4.740 0.000 0.000 0.287 180 N C -1.813 173.003 175.510 -1.156 0.000 1.817 180 N CA -0.436 51.692 53.050 -1.536 0.000 0.842 180 N CB 0.136 37.891 38.487 -1.220 0.000 1.353 180 N HN 0.717 nan 8.380 nan 0.000 0.500 181 W N 1.808 122.665 121.300 -0.740 0.000 2.193 181 W HA 0.153 4.813 4.660 0.000 0.000 0.338 181 W C 1.236 177.621 176.519 -0.224 0.000 1.310 181 W CA -0.427 56.711 57.345 -0.345 0.000 1.243 181 W CB 0.606 29.908 29.460 -0.264 0.000 1.165 181 W HN 0.034 nan 8.180 nan 0.000 0.566 182 K N 3.218 123.726 120.400 0.180 0.000 2.219 182 K HA 0.056 4.377 4.320 0.000 0.000 0.258 182 K C 0.360 176.993 176.600 0.055 0.000 1.008 182 K CA -0.634 55.699 56.287 0.076 0.000 0.928 182 K CB 0.475 33.025 32.500 0.082 0.000 0.983 182 K HN 0.380 nan 8.250 nan 0.000 0.484 183 K N 2.361 122.768 120.400 0.012 0.000 2.491 183 K HA -0.155 4.165 4.320 0.000 0.000 0.279 183 K C -0.779 175.809 176.600 -0.021 0.000 1.026 183 K CA 0.946 57.227 56.287 -0.009 0.000 1.070 183 K CB 0.127 32.618 32.500 -0.014 0.000 0.887 183 K HN 0.725 nan 8.250 nan 0.000 0.481 184 D N 1.814 122.186 120.400 -0.047 0.000 3.068 184 D HA -0.141 4.499 4.640 0.000 0.000 0.218 184 D C -0.806 175.435 176.300 -0.098 0.000 1.145 184 D CA 1.103 55.063 54.000 -0.066 0.000 0.896 184 D CB -0.375 40.402 40.800 -0.039 0.000 1.105 184 D HN 0.592 nan 8.370 nan 0.000 0.423 185 E N 0.158 120.276 120.200 -0.137 0.000 2.277 185 E HA 0.451 4.801 4.350 0.000 0.000 0.266 185 E C -2.246 173.955 176.600 -0.665 0.000 0.901 185 E CA -1.579 54.682 56.400 -0.232 0.000 0.782 185 E CB 2.141 31.837 29.700 -0.005 0.000 1.228 185 E HN 0.007 nan 8.360 nan 0.000 0.424 186 P HA 0.184 nan 4.420 nan 0.000 0.278 186 P C -0.113 177.017 177.300 -0.284 0.000 1.238 186 P CA -0.265 62.416 63.100 -0.697 0.000 0.794 186 P CB 0.843 31.928 31.700 -1.026 0.000 0.955 187 N N 0.266 118.905 118.700 -0.101 0.000 2.143 187 N HA 0.001 4.741 4.740 0.000 0.000 0.222 187 N C 0.049 175.576 175.510 0.029 0.000 1.264 187 N CA -0.201 52.832 53.050 -0.028 0.000 0.897 187 N CB -0.777 37.715 38.487 0.008 0.000 1.092 187 N HN 0.301 nan 8.380 nan 0.000 0.516 188 D N 0.980 121.416 120.400 0.061 0.000 2.686 188 D HA -0.283 4.357 4.640 0.000 0.000 0.235 188 D C -0.483 175.851 176.300 0.057 0.000 1.160 188 D CA 0.634 54.672 54.000 0.064 0.000 0.645 188 D CB -1.526 39.286 40.800 0.020 0.000 1.039 188 D HN 0.507 nan 8.370 nan 0.000 0.423 189 H N -0.119 118.958 119.070 0.012 0.000 3.038 189 H HA 0.297 4.853 4.556 0.000 0.000 0.338 189 H C 1.700 177.036 175.328 0.014 0.000 1.041 189 H CA 1.893 57.946 56.048 0.009 0.000 1.394 189 H CB 0.264 30.033 29.762 0.012 0.000 1.357 189 H HN 0.511 nan 8.280 nan 0.000 0.600 190 G N 2.947 111.328 108.800 -0.699 0.000 2.672 190 G HA2 -0.433 3.527 3.960 0.000 0.000 0.324 190 G HA3 -0.433 3.527 3.960 0.000 0.000 0.324 190 G C 1.292 176.120 174.900 -0.119 0.000 1.286 190 G CA 1.859 46.748 45.100 -0.352 0.000 1.004 190 G HN 0.951 nan 8.290 nan 0.000 0.548 191 S N 0.574 116.254 115.700 -0.034 0.000 2.500 191 S HA 0.394 4.864 4.470 0.000 0.000 0.239 191 S C 1.451 176.052 174.600 0.002 0.000 0.989 191 S CA 1.226 59.420 58.200 -0.009 0.000 0.951 191 S CB -0.366 62.842 63.200 0.014 0.000 0.759 191 S HN 2.722 nan 8.310 nan 0.000 0.523 192 G N -0.163 108.647 108.800 0.016 0.000 2.535 192 G HA2 0.246 4.206 3.960 0.000 0.000 0.662 192 G HA3 0.246 4.206 3.960 0.000 0.000 0.662 192 G C -1.597 173.340 174.900 0.062 0.000 1.417 192 G CA -1.061 44.054 45.100 0.026 0.000 0.866 192 G HN 0.237 nan 8.290 nan 0.000 0.647 193 E N 0.793 121.035 120.200 0.070 0.000 2.302 193 E HA 0.399 4.749 4.350 0.000 0.000 0.263 193 E C -0.893 175.771 176.600 0.108 0.000 0.897 193 E CA -0.739 55.726 56.400 0.108 0.000 0.809 193 E CB 1.858 31.642 29.700 0.139 0.000 1.270 193 E HN 0.339 nan 8.360 nan 0.000 0.410 194 D N 0.925 121.367 120.400 0.070 0.000 2.469 194 D HA 0.130 4.771 4.640 0.000 0.000 0.213 194 D C -0.046 176.272 176.300 0.030 0.000 1.135 194 D CA 0.191 54.193 54.000 0.003 0.000 0.834 194 D CB 0.485 41.239 40.800 -0.076 0.000 1.009 194 D HN 0.247 nan 8.370 nan 0.000 0.507 195 c N 0.019 118.656 118.600 0.061 0.000 2.423 195 c HA 0.753 5.323 4.570 0.000 0.000 0.378 195 c C 0.085 174.263 174.090 0.147 0.000 1.244 195 c CA -0.649 55.658 56.329 -0.037 0.000 1.978 195 c CB 2.096 44.509 42.510 -0.163 0.000 2.252 195 c HN -0.097 nan 8.230 nan 0.000 0.526 196 V N 1.222 121.172 119.914 0.060 0.000 2.709 196 V HA 0.691 4.811 4.120 0.000 0.000 0.308 196 V C -0.173 175.835 176.094 -0.144 0.000 1.062 196 V CA -0.285 61.997 62.300 -0.029 0.000 0.901 196 V CB 2.074 33.776 31.823 -0.202 0.000 1.003 196 V HN 1.044 nan 8.190 nan 0.000 0.425 197 T N 1.836 116.236 114.554 -0.257 0.000 2.861 197 T HA 0.707 5.057 4.350 0.000 0.000 0.287 197 T C -0.601 173.908 174.700 -0.319 0.000 1.003 197 T CA -0.474 61.392 62.100 -0.390 0.000 0.977 197 T CB 1.859 70.336 68.868 -0.651 0.000 0.996 197 T HN 0.634 nan 8.240 nan 0.000 0.448 198 I N 4.548 124.931 120.570 -0.312 0.000 2.342 198 I HA 0.509 4.679 4.170 0.000 0.000 0.291 198 I C 0.373 176.432 176.117 -0.097 0.000 1.010 198 I CA -0.782 60.412 61.300 -0.176 0.000 1.308 198 I CB 0.628 38.521 38.000 -0.178 0.000 1.400 198 I HN 0.772 nan 8.210 nan 0.000 0.488 199 V N 4.257 124.159 119.914 -0.021 0.000 3.503 199 V HA 0.389 4.509 4.120 0.000 0.000 0.294 199 V C 0.600 176.695 176.094 0.001 0.000 1.102 199 V CA -0.456 61.831 62.300 -0.022 0.000 0.979 199 V CB 0.835 32.653 31.823 -0.008 0.000 1.240 199 V HN 0.688 nan 8.190 nan 0.000 0.444 200 D N 1.303 121.705 120.400 0.004 0.000 2.396 200 D HA 0.054 4.694 4.640 0.000 0.000 0.255 200 D C 0.298 176.606 176.300 0.013 0.000 1.224 200 D CA 0.553 54.558 54.000 0.009 0.000 0.894 200 D CB -0.312 40.493 40.800 0.009 0.000 0.939 200 D HN 0.628 nan 8.370 nan 0.000 0.506 201 N N -1.155 117.557 118.700 0.019 0.000 2.075 201 N HA 0.057 4.797 4.740 0.000 0.000 0.226 201 N C 1.442 176.969 175.510 0.029 0.000 1.343 201 N CA 0.559 53.620 53.050 0.019 0.000 0.881 201 N CB 1.950 40.446 38.487 0.015 0.000 1.100 201 N HN 0.249 nan 8.380 nan 0.000 0.495 202 G N 1.516 110.345 108.800 0.048 0.000 2.241 202 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 202 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 202 G C 0.080 175.059 174.900 0.132 0.000 0.998 202 G CA 0.083 45.231 45.100 0.081 0.000 0.621 202 G HN 0.175 nan 8.290 nan 0.000 0.519 203 L N -0.103 121.168 121.223 0.081 0.000 2.472 203 L HA 0.503 4.843 4.340 0.000 0.000 0.260 203 L C 0.656 177.680 176.870 0.256 0.000 1.209 203 L CA -0.585 54.290 54.840 0.058 0.000 0.817 203 L CB 0.236 42.307 42.059 0.021 0.000 1.106 203 L HN 0.176 nan 8.230 nan 0.000 0.479 204 W N 0.651 121.871 121.300 -0.133 0.000 2.639 204 W HA 0.458 5.118 4.660 0.000 0.000 0.347 204 W C -0.247 176.313 176.519 0.069 0.000 1.067 204 W CA -1.061 56.187 57.345 -0.163 0.000 1.218 204 W CB 0.795 29.931 29.460 -0.541 0.000 1.393 204 W HN 0.310 nan 8.180 nan 0.000 0.557 205 N N 1.457 120.333 118.700 0.293 0.000 2.287 205 N HA 0.210 4.950 4.740 0.000 0.000 0.289 205 N C -1.453 174.195 175.510 0.229 0.000 1.066 205 N CA -0.476 52.726 53.050 0.254 0.000 0.841 205 N CB 1.403 39.943 38.487 0.087 0.000 1.599 205 N HN 0.335 nan 8.380 nan 0.000 0.476 206 D N 2.278 122.819 120.400 0.235 0.000 2.302 206 D HA 0.433 5.073 4.640 0.000 0.000 0.248 206 D C -0.314 176.061 176.300 0.125 0.000 1.094 206 D CA -0.084 54.038 54.000 0.203 0.000 0.897 206 D CB 1.279 42.208 40.800 0.216 0.000 1.200 206 D HN 0.467 nan 8.370 nan 0.000 0.429 207 I N -0.280 120.365 120.570 0.124 0.000 3.195 207 I HA 0.248 4.418 4.170 0.000 0.000 0.313 207 I C -0.700 175.520 176.117 0.172 0.000 1.237 207 I CA -0.677 60.690 61.300 0.111 0.000 0.963 207 I CB 2.243 40.253 38.000 0.017 0.000 1.278 207 I HN 0.438 nan 8.210 nan 0.000 0.460 208 S N 2.225 118.034 115.700 0.182 0.000 2.546 208 S HA 0.014 4.484 4.470 0.000 0.000 0.290 208 S C 1.127 175.896 174.600 0.282 0.000 1.290 208 S CA -0.059 58.254 58.200 0.188 0.000 1.069 208 S CB 0.105 63.404 63.200 0.164 0.000 0.846 208 S HN 0.728 nan 8.310 nan 0.000 0.495 209 c N 4.229 122.942 118.600 0.187 0.000 2.437 209 c HA 0.033 4.603 4.570 0.000 0.000 0.283 209 c C 2.364 176.577 174.090 0.205 0.000 1.424 209 c CA 0.100 56.515 56.329 0.143 0.000 1.782 209 c CB -1.391 41.129 42.510 0.015 0.000 1.833 209 c HN 0.855 nan 8.230 nan 0.000 0.532 210 Q N 0.818 120.737 119.800 0.198 0.000 2.398 210 Q HA 0.310 4.650 4.340 0.000 0.000 0.204 210 Q C 1.058 177.183 176.000 0.208 0.000 0.932 210 Q CA 0.396 56.299 55.803 0.167 0.000 0.916 210 Q CB -0.227 28.577 28.738 0.109 0.000 1.024 210 Q HN 0.656 nan 8.270 nan 0.000 0.504 211 A N 0.092 123.087 122.820 0.291 0.000 2.386 211 A HA 0.450 4.770 4.320 0.000 0.000 0.248 211 A C -0.090 177.656 177.584 0.270 0.000 1.082 211 A CA -0.332 51.839 52.037 0.223 0.000 0.789 211 A CB 0.550 19.690 19.000 0.233 0.000 1.025 211 A HN 0.127 nan 8.150 nan 0.000 0.490 212 S N 1.619 117.316 115.700 -0.006 0.000 2.438 212 S HA 0.516 4.986 4.470 0.000 0.000 0.293 212 S C -0.401 173.965 174.600 -0.389 0.000 1.141 212 S CA -0.408 57.786 58.200 -0.009 0.000 1.080 212 S CB 0.058 63.249 63.200 -0.014 0.000 0.978 212 S HN 0.698 nan 8.310 nan 0.000 0.479 213 H N 0.565 119.661 119.070 0.043 0.000 2.907 213 H HA 0.347 4.903 4.556 -0.000 0.000 0.361 213 H C -0.126 175.212 175.328 0.017 0.000 1.194 213 H CA -0.677 55.268 56.048 -0.171 0.000 1.152 213 H CB 1.251 30.578 29.762 -0.725 0.000 1.867 213 H HN 0.382 nan 8.280 nan 0.000 0.561 214 T N 1.367 115.989 114.554 0.113 0.000 2.908 214 T HA 0.214 4.564 4.350 0.000 0.000 0.301 214 T C 0.428 175.214 174.700 0.143 0.000 1.019 214 T CA -0.194 61.972 62.100 0.110 0.000 1.152 214 T CB 0.078 68.996 68.868 0.083 0.000 0.966 214 T HN 0.548 nan 8.240 nan 0.000 0.540 215 A N 3.758 126.648 122.820 0.117 0.000 2.347 215 A HA 0.550 4.870 4.320 0.000 0.000 0.287 215 A C -0.207 177.405 177.584 0.047 0.000 1.199 215 A CA -0.553 51.545 52.037 0.101 0.000 0.851 215 A CB 0.182 19.223 19.000 0.068 0.000 1.118 215 A HN 0.688 nan 8.150 nan 0.000 0.525 216 V N 3.190 123.132 119.914 0.047 0.000 2.443 216 V HA 0.259 4.379 4.120 0.000 0.000 0.293 216 V C -0.177 175.923 176.094 0.011 0.000 1.021 216 V CA -0.689 61.627 62.300 0.026 0.000 0.848 216 V CB 0.990 32.816 31.823 0.006 0.000 0.998 216 V HN 1.011 nan 8.190 nan 0.000 0.424 217 c N 3.594 122.188 118.600 -0.010 0.000 2.364 217 c HA 0.692 5.262 4.570 0.000 0.000 0.356 217 c C 0.315 174.250 174.090 -0.259 0.000 1.201 217 c CA -0.541 55.683 56.329 -0.175 0.000 2.227 217 c CB 1.083 43.446 42.510 -0.245 0.000 2.387 217 c HN 0.969 nan 8.230 nan 0.000 0.546 218 E N 0.627 120.514 120.200 -0.521 0.000 2.199 218 E HA 0.673 5.023 4.350 0.000 0.000 0.269 218 E C -1.824 174.139 176.600 -1.062 0.000 0.899 218 E CA -0.312 55.760 56.400 -0.547 0.000 0.772 218 E CB 0.965 30.586 29.700 -0.132 0.000 1.155 218 E HN 0.548 nan 8.360 nan 0.000 0.408 219 F N 2.908 122.501 119.950 -0.595 0.000 2.563 219 F HA 0.434 4.961 4.527 0.001 0.000 0.316 219 F C -2.132 173.459 175.800 -0.348 0.000 1.076 219 F CA -2.319 55.382 58.000 -0.499 0.000 0.921 219 F CB 1.688 40.219 39.000 -0.782 0.000 1.209 219 F HN 0.367 nan 8.300 nan 0.000 0.462 220 P HA 0.113 nan 4.420 nan 0.000 0.267 220 P C -0.535 176.805 177.300 0.066 0.000 1.201 220 P CA -0.027 63.077 63.100 0.006 0.000 0.775 220 P CB 0.449 32.168 31.700 0.031 0.000 0.854 221 A N 0.000 122.838 122.820 0.029 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.066 52.037 0.049 0.000 0.836 221 A CB 0.000 19.011 19.000 0.018 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486