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 3p0l_1_C DATA FIRST_RESID 64 DATA SEQUENCE SMTLYSDQEL AYLQQGEEAM QKALGILSNX EGWKKESQQD NGDKVMSKVV DATA SEQUENCE PDVGKVFRLE VVVDQPMERL YEELVERMEA MGEWNPNVKE IKVLQKIGKD DATA SEQUENCE TFITHELAAX XXXXLVGPRD FVSVRCAKRR GSTCVLAGMA TDFGNMPEQK DATA SEQUENCE XXIRAEHGPT CMVLHPLAGS PSKTKLTWLL SIDLKGWLPK SIINQVLSQT DATA SEQUENCE QVDFANHLRK RLE 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 64 S HA 0.000 nan 4.470 nan 0.000 0.327 64 S C 0.000 174.614 174.600 0.024 0.000 1.055 64 S CA 0.000 58.211 58.200 0.018 0.000 1.107 64 S CB 0.000 63.208 63.200 0.013 0.000 0.593 65 M N 3.081 122.692 119.600 0.020 0.000 2.188 65 M HA 0.699 5.179 4.480 0.000 0.000 0.357 65 M C -0.332 175.973 176.300 0.008 0.000 1.204 65 M CA -0.055 55.261 55.300 0.026 0.000 1.095 65 M CB 1.348 33.964 32.600 0.027 0.000 1.604 65 M HN 0.577 nan 8.290 nan 0.000 0.464 66 T N 2.233 116.794 114.554 0.011 0.000 2.887 66 T HA 0.729 5.079 4.350 0.000 0.000 0.288 66 T C -0.812 173.828 174.700 -0.100 0.000 1.021 66 T CA -0.902 61.151 62.100 -0.078 0.000 1.000 66 T CB 1.456 70.245 68.868 -0.132 0.000 1.034 66 T HN 0.589 nan 8.240 nan 0.000 0.467 67 L N 1.939 123.038 121.223 -0.207 0.000 2.330 67 L HA 0.619 4.959 4.340 0.000 0.000 0.271 67 L C -1.004 175.681 176.870 -0.308 0.000 1.013 67 L CA -1.165 53.603 54.840 -0.120 0.000 0.816 67 L CB 1.278 43.313 42.059 -0.041 0.000 1.287 67 L HN 0.770 nan 8.230 nan 0.000 0.435 68 Y N -0.470 119.851 120.300 0.035 0.000 2.391 68 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 68 Y C 0.554 176.478 175.900 0.039 0.000 0.965 68 Y CA -0.906 57.221 58.100 0.044 0.000 1.067 68 Y CB 2.115 40.605 38.460 0.051 0.000 1.199 68 Y HN 0.629 nan 8.280 nan 0.000 0.450 69 S N 0.288 116.093 115.700 0.174 0.000 2.573 69 S HA -0.003 4.467 4.470 0.000 0.000 0.277 69 S C 0.484 175.154 174.600 0.117 0.000 1.346 69 S CA -0.423 57.847 58.200 0.117 0.000 1.034 69 S CB 0.801 64.058 63.200 0.096 0.000 0.879 69 S HN 0.699 nan 8.310 nan 0.000 0.528 70 D N 0.826 121.265 120.400 0.065 0.000 2.182 70 D HA -0.110 4.530 4.640 0.000 0.000 0.201 70 D C 1.908 178.210 176.300 0.002 0.000 0.986 70 D CA 1.506 55.525 54.000 0.032 0.000 0.847 70 D CB -0.346 40.460 40.800 0.010 0.000 0.942 70 D HN 0.759 nan 8.370 nan 0.000 0.467 71 Q N 1.011 120.815 119.800 0.007 0.000 2.084 71 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 71 Q C 1.681 177.673 176.000 -0.013 0.000 0.978 71 Q CA 1.533 57.305 55.803 -0.052 0.000 0.844 71 Q CB -0.082 28.665 28.738 0.014 0.000 0.898 71 Q HN 0.349 nan 8.270 nan 0.000 0.426 72 E N -0.082 120.215 120.200 0.161 0.000 2.007 72 E HA -0.179 4.171 4.350 0.000 0.000 0.194 72 E C 2.082 178.771 176.600 0.148 0.000 0.999 72 E CA 1.452 58.019 56.400 0.277 0.000 0.811 72 E CB -0.345 29.562 29.700 0.345 0.000 0.762 72 E HN 0.330 nan 8.360 nan 0.000 0.450 73 L N 0.939 122.205 121.223 0.072 0.000 2.103 73 L HA -0.315 4.025 4.340 0.000 0.000 0.215 73 L C 2.567 179.421 176.870 -0.026 0.000 1.080 73 L CA 1.185 56.017 54.840 -0.013 0.000 0.764 73 L CB -0.684 41.374 42.059 -0.002 0.000 0.890 73 L HN 0.192 nan 8.230 nan 0.000 0.435 74 A N -0.468 122.313 122.820 -0.065 0.000 1.851 74 A HA -0.253 4.067 4.320 0.000 0.000 0.216 74 A C 2.045 179.571 177.584 -0.097 0.000 1.195 74 A CA 1.841 53.795 52.037 -0.138 0.000 0.622 74 A CB -1.005 17.828 19.000 -0.279 0.000 0.831 74 A HN 0.355 nan 8.150 nan 0.000 0.444 75 Y N -0.408 119.909 120.300 0.029 0.000 2.165 75 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 75 Y C 2.218 178.108 175.900 -0.017 0.000 1.155 75 Y CA 1.185 59.298 58.100 0.022 0.000 1.164 75 Y CB -0.838 37.656 38.460 0.057 0.000 0.978 75 Y HN 0.183 nan 8.280 nan 0.000 0.513 76 L N -0.019 121.274 121.223 0.116 0.000 1.989 76 L HA -0.275 4.065 4.340 0.000 0.000 0.211 76 L C 2.435 179.301 176.870 -0.007 0.000 1.071 76 L CA 1.748 56.594 54.840 0.009 0.000 0.749 76 L CB -1.342 40.668 42.059 -0.082 0.000 0.890 76 L HN 0.273 nan 8.230 nan 0.000 0.431 77 Q N -0.853 118.941 119.800 -0.010 0.000 2.002 77 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 77 Q C 2.232 178.233 176.000 0.001 0.000 0.988 77 Q CA 2.012 57.808 55.803 -0.012 0.000 0.843 77 Q CB -0.281 28.446 28.738 -0.018 0.000 0.908 77 Q HN 0.620 nan 8.270 nan 0.000 0.420 78 Q N -0.539 119.272 119.800 0.019 0.000 2.152 78 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 78 Q C 2.077 178.085 176.000 0.013 0.000 0.985 78 Q CA 1.253 57.074 55.803 0.031 0.000 0.863 78 Q CB -0.412 28.371 28.738 0.075 0.000 0.904 78 Q HN 0.494 nan 8.270 nan 0.000 0.422 79 G N 0.803 109.605 108.800 0.004 0.000 2.448 79 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 79 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 79 G C 1.067 175.946 174.900 -0.035 0.000 1.127 79 G CA 0.701 45.777 45.100 -0.040 0.000 0.766 79 G HN 0.358 nan 8.290 nan 0.000 0.552 80 E N -0.325 119.865 120.200 -0.018 0.000 2.340 80 E HA 0.052 4.402 4.350 0.000 0.000 0.198 80 E C 2.184 178.782 176.600 -0.004 0.000 0.961 80 E CA -0.073 56.320 56.400 -0.011 0.000 0.905 80 E CB 0.203 29.896 29.700 -0.011 0.000 0.884 80 E HN 0.485 nan 8.360 nan 0.000 0.491 81 E N 1.331 121.530 120.200 -0.001 0.000 2.077 81 E HA -0.165 4.185 4.350 0.000 0.000 0.193 81 E C 2.089 178.693 176.600 0.007 0.000 0.989 81 E CA 1.014 57.417 56.400 0.004 0.000 0.800 81 E CB -0.069 29.635 29.700 0.007 0.000 0.746 81 E HN 0.158 nan 8.360 nan 0.000 0.452 82 A N 0.975 123.796 122.820 0.003 0.000 1.969 82 A HA -0.157 4.163 4.320 0.000 0.000 0.218 82 A C 2.073 179.659 177.584 0.004 0.000 1.169 82 A CA 1.151 53.190 52.037 0.003 0.000 0.635 82 A CB -0.331 18.662 19.000 -0.012 0.000 0.810 82 A HN 0.190 nan 8.150 nan 0.000 0.445 83 M N -1.091 118.509 119.600 0.000 0.000 2.115 83 M HA -0.156 4.324 4.480 0.000 0.000 0.261 83 M C 2.413 178.725 176.300 0.019 0.000 1.079 83 M CA 1.603 56.907 55.300 0.008 0.000 1.143 83 M CB -0.223 32.379 32.600 0.003 0.000 1.332 83 M HN 0.466 nan 8.290 nan 0.000 0.421 84 Q N -0.039 119.771 119.800 0.016 0.000 2.112 84 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 84 Q C 2.046 178.061 176.000 0.025 0.000 0.987 84 Q CA 1.277 57.092 55.803 0.020 0.000 0.858 84 Q CB -0.152 28.595 28.738 0.014 0.000 0.905 84 Q HN 0.287 nan 8.270 nan 0.000 0.420 85 K N 0.111 120.525 120.400 0.023 0.000 2.155 85 K HA -0.025 4.295 4.320 0.000 0.000 0.203 85 K C 1.801 178.423 176.600 0.037 0.000 1.052 85 K CA 1.039 57.342 56.287 0.027 0.000 0.948 85 K CB -0.139 32.375 32.500 0.023 0.000 0.728 85 K HN 0.176 nan 8.250 nan 0.000 0.448 86 A N 0.716 123.559 122.820 0.037 0.000 1.930 86 A HA -0.031 4.289 4.320 0.000 0.000 0.215 86 A C 2.256 179.876 177.584 0.059 0.000 1.176 86 A CA 0.773 52.838 52.037 0.046 0.000 0.632 86 A CB -0.398 18.627 19.000 0.042 0.000 0.819 86 A HN 0.200 nan 8.150 nan 0.000 0.445 87 L N -0.549 120.706 121.223 0.054 0.000 2.056 87 L HA -0.095 4.246 4.340 0.000 0.000 0.207 87 L C 2.755 179.667 176.870 0.070 0.000 1.078 87 L CA 1.061 55.938 54.840 0.061 0.000 0.749 87 L CB -0.755 41.333 42.059 0.049 0.000 0.901 87 L HN 0.465 nan 8.230 nan 0.000 0.433 88 G N 0.153 108.987 108.800 0.057 0.000 2.470 88 G HA2 -0.177 3.784 3.960 0.000 0.000 0.220 88 G HA3 -0.177 3.784 3.960 0.000 0.000 0.220 88 G C 1.540 176.487 174.900 0.077 0.000 1.121 88 G CA 0.476 45.608 45.100 0.053 0.000 0.766 88 G HN 0.351 nan 8.290 nan 0.000 0.553 89 I N 0.002 120.635 120.570 0.104 0.000 2.876 89 I HA 0.071 4.241 4.170 0.000 0.000 0.264 89 I C 2.217 178.516 176.117 0.304 0.000 1.204 89 I CA 0.329 61.730 61.300 0.168 0.000 1.485 89 I CB 0.047 38.130 38.000 0.138 0.000 1.103 89 I HN 0.136 nan 8.210 nan 0.000 0.446 90 L N -0.799 120.565 121.223 0.235 0.000 2.298 90 L HA -0.002 4.339 4.340 0.000 0.000 0.209 90 L C 2.589 179.614 176.870 0.258 0.000 1.084 90 L CA 0.488 55.515 54.840 0.311 0.000 0.816 90 L CB -0.451 41.705 42.059 0.163 0.000 0.967 90 L HN 0.132 nan 8.230 nan 0.000 0.460 91 S N 0.192 115.973 115.700 0.136 0.000 2.382 91 S HA -0.124 4.346 4.470 0.000 0.000 0.228 91 S C 1.230 175.839 174.600 0.015 0.000 1.027 91 S CA 0.836 59.076 58.200 0.067 0.000 0.991 91 S CB -0.281 62.942 63.200 0.039 0.000 0.823 91 S HN 0.403 nan 8.310 nan 0.000 0.469 95 G N 1.147 109.677 108.800 -0.451 0.000 2.935 95 G HA2 -0.101 3.859 3.960 0.000 0.000 0.213 95 G HA3 -0.101 3.859 3.960 0.000 0.000 0.213 95 G C -0.723 174.056 174.900 -0.202 0.000 0.984 95 G CA -0.800 44.101 45.100 -0.332 0.000 0.790 95 G HN 0.282 nan 8.290 nan 0.000 0.538 96 W N 2.054 123.329 121.300 -0.042 0.000 2.261 96 W HA 0.743 5.403 4.660 0.000 0.000 0.323 96 W C 0.455 176.944 176.519 -0.050 0.000 1.243 96 W CA -0.591 56.722 57.345 -0.054 0.000 1.210 96 W CB 0.844 30.274 29.460 -0.050 0.000 1.149 96 W HN -0.061 nan 8.180 nan 0.000 0.562 97 K N 1.350 121.850 120.400 0.166 0.000 2.583 97 K HA 0.313 4.633 4.320 0.000 0.000 0.266 97 K C -0.263 176.381 176.600 0.073 0.000 1.037 97 K CA -0.417 55.917 56.287 0.078 0.000 0.996 97 K CB 0.372 32.886 32.500 0.023 0.000 1.307 97 K HN 0.208 nan 8.250 nan 0.000 0.502 98 K N 0.558 120.981 120.400 0.039 0.000 2.427 98 K HA 0.188 4.508 4.320 0.000 0.000 0.252 98 K C -0.375 176.238 176.600 0.022 0.000 0.931 98 K CA -0.259 56.047 56.287 0.032 0.000 0.793 98 K CB 1.245 33.769 32.500 0.039 0.000 1.211 98 K HN 0.378 nan 8.250 nan 0.000 0.426 99 E N 0.578 120.794 120.200 0.027 0.000 2.364 99 E HA 0.090 4.440 4.350 0.000 0.000 0.203 99 E C -0.255 176.373 176.600 0.048 0.000 0.888 99 E CA 0.260 56.688 56.400 0.047 0.000 0.989 99 E CB 1.292 31.048 29.700 0.094 0.000 0.985 99 E HN 0.468 nan 8.360 nan 0.000 0.499 100 S N -0.130 115.594 115.700 0.040 0.000 2.588 100 S HA 0.423 4.893 4.470 0.000 0.000 0.269 100 S C -2.017 172.601 174.600 0.030 0.000 1.157 100 S CA -0.567 57.653 58.200 0.035 0.000 0.824 100 S CB 1.646 64.868 63.200 0.037 0.000 1.126 100 S HN -0.018 nan 8.310 nan 0.000 0.464 101 Q N 2.498 122.314 119.800 0.028 0.000 2.406 101 Q HA 0.413 4.753 4.340 0.000 0.000 0.244 101 Q C -1.549 174.465 176.000 0.024 0.000 0.884 101 Q CA -0.448 55.371 55.803 0.026 0.000 0.813 101 Q CB 1.128 29.881 28.738 0.025 0.000 1.368 101 Q HN 0.592 nan 8.270 nan 0.000 0.439 102 Q N 1.750 121.565 119.800 0.025 0.000 2.249 102 Q HA 0.250 4.590 4.340 0.000 0.000 0.226 102 Q C -0.067 175.944 176.000 0.018 0.000 0.983 102 Q CA -0.325 55.491 55.803 0.022 0.000 0.930 102 Q CB 0.899 29.651 28.738 0.025 0.000 1.193 102 Q HN 0.627 nan 8.270 nan 0.000 0.508 103 D N 0.375 120.783 120.400 0.014 0.000 2.264 103 D HA -0.107 4.533 4.640 0.000 0.000 0.208 103 D C 0.588 176.894 176.300 0.010 0.000 0.966 103 D CA 0.927 54.933 54.000 0.011 0.000 0.864 103 D CB 0.090 40.894 40.800 0.007 0.000 0.933 103 D HN 0.397 nan 8.370 nan 0.000 0.499 104 N N -0.460 118.247 118.700 0.012 0.000 2.398 104 N HA 0.194 4.934 4.740 0.000 0.000 0.188 104 N C 1.177 176.698 175.510 0.017 0.000 1.122 104 N CA 0.716 53.773 53.050 0.011 0.000 0.866 104 N CB 0.777 39.269 38.487 0.009 0.000 0.970 104 N HN 0.183 nan 8.380 nan 0.000 0.462 105 G N 0.155 108.967 108.800 0.020 0.000 2.141 105 G HA2 -0.240 3.721 3.960 0.000 0.000 0.242 105 G HA3 -0.240 3.721 3.960 0.000 0.000 0.242 105 G C -0.842 174.076 174.900 0.030 0.000 0.982 105 G CA -0.252 44.862 45.100 0.024 0.000 0.662 105 G HN 0.260 nan 8.290 nan 0.000 0.527 106 D N 0.859 121.278 120.400 0.032 0.000 2.350 106 D HA 0.556 5.196 4.640 0.000 0.000 0.249 106 D C 0.664 176.987 176.300 0.038 0.000 1.119 106 D CA 0.529 54.554 54.000 0.042 0.000 0.886 106 D CB 0.979 41.808 40.800 0.049 0.000 1.195 106 D HN 0.456 nan 8.370 nan 0.000 0.437 107 K N 0.285 120.707 120.400 0.036 0.000 2.435 107 K HA 0.688 5.009 4.320 0.000 0.000 0.251 107 K C -1.225 175.382 176.600 0.011 0.000 0.954 107 K CA -0.991 55.310 56.287 0.024 0.000 0.820 107 K CB 2.667 35.180 32.500 0.020 0.000 1.292 107 K HN 0.040 nan 8.250 nan 0.000 0.436 108 V N 3.586 123.504 119.914 0.006 0.000 2.445 108 V HA 0.285 4.405 4.120 0.000 0.000 0.283 108 V C -0.725 175.354 176.094 -0.026 0.000 1.014 108 V CA -0.800 61.497 62.300 -0.005 0.000 0.852 108 V CB 1.150 32.996 31.823 0.039 0.000 1.021 108 V HN 0.711 nan 8.190 nan 0.000 0.435 109 M N 2.441 121.971 119.600 -0.116 0.000 2.283 109 M HA 0.628 5.108 4.480 0.000 0.000 0.314 109 M C 0.226 176.392 176.300 -0.223 0.000 1.153 109 M CA 0.162 55.371 55.300 -0.151 0.000 1.084 109 M CB 1.480 33.920 32.600 -0.268 0.000 1.468 109 M HN 0.535 nan 8.290 nan 0.000 0.474 110 S N 0.421 116.019 115.700 -0.170 0.000 2.595 110 S HA 0.782 5.252 4.470 0.000 0.000 0.281 110 S C -1.000 173.563 174.600 -0.061 0.000 1.117 110 S CA -0.919 57.117 58.200 -0.273 0.000 0.873 110 S CB 3.174 66.153 63.200 -0.367 0.000 1.108 110 S HN 0.585 nan 8.310 nan 0.000 0.477 111 K N 0.888 121.231 120.400 -0.094 0.000 2.589 111 K HA 0.387 4.707 4.320 0.000 0.000 0.265 111 K C -2.070 174.510 176.600 -0.033 0.000 0.935 111 K CA -0.472 55.847 56.287 0.053 0.000 0.850 111 K CB 1.358 34.063 32.500 0.342 0.000 1.372 111 K HN 0.407 nan 8.250 nan 0.000 0.420 112 V N 3.996 123.896 119.914 -0.024 0.000 2.284 112 V HA 0.177 4.297 4.120 0.000 0.000 0.260 112 V C -0.070 176.015 176.094 -0.014 0.000 1.084 112 V CA -0.727 61.551 62.300 -0.037 0.000 0.894 112 V CB 0.847 32.646 31.823 -0.040 0.000 1.119 112 V HN 0.450 nan 8.190 nan 0.000 0.484 113 V N 8.545 128.455 119.914 -0.007 0.000 2.555 113 V HA 0.120 4.241 4.120 0.000 0.000 0.286 113 V C -0.924 175.167 176.094 -0.005 0.000 1.044 113 V CA -0.880 61.423 62.300 0.005 0.000 1.026 113 V CB 1.293 33.127 31.823 0.018 0.000 0.981 113 V HN 0.636 nan 8.190 nan 0.000 0.480 114 P HA -0.144 nan 4.420 nan 0.000 0.214 114 P C 1.024 178.320 177.300 -0.007 0.000 1.163 114 P CA 1.292 64.386 63.100 -0.009 0.000 0.889 114 P CB 0.228 31.922 31.700 -0.009 0.000 0.790 115 D N -1.030 119.368 120.400 -0.002 0.000 2.078 115 D HA -0.103 4.537 4.640 0.000 0.000 0.193 115 D C 1.897 178.197 176.300 -0.000 0.000 0.990 115 D CA 1.193 55.193 54.000 0.000 0.000 0.827 115 D CB -1.000 39.803 40.800 0.005 0.000 0.975 115 D HN 0.003 nan 8.370 nan 0.000 0.451 116 V N -0.823 119.092 119.914 0.002 0.000 2.504 116 V HA 0.492 4.612 4.120 0.000 0.000 0.215 116 V C 1.455 177.543 176.094 -0.009 0.000 1.123 116 V CA 1.296 63.596 62.300 0.000 0.000 1.143 116 V CB -0.533 31.294 31.823 0.006 0.000 0.743 116 V HN 0.438 nan 8.190 nan 0.000 0.494 117 G N -0.853 107.938 108.800 -0.015 0.000 2.498 117 G HA2 0.197 4.157 3.960 0.000 0.000 0.181 117 G HA3 0.197 4.157 3.960 0.000 0.000 0.181 117 G C -1.143 173.727 174.900 -0.051 0.000 1.169 117 G CA -0.409 44.674 45.100 -0.029 0.000 0.992 117 G HN 0.273 nan 8.290 nan 0.000 0.490 118 K N 0.881 121.236 120.400 -0.075 0.000 2.349 118 K HA 0.499 4.819 4.320 0.000 0.000 0.289 118 K C 0.256 176.728 176.600 -0.214 0.000 1.064 118 K CA -0.278 55.912 56.287 -0.162 0.000 0.947 118 K CB 0.494 32.887 32.500 -0.180 0.000 1.007 118 K HN 0.739 nan 8.250 nan 0.000 0.478 119 V N 1.358 121.104 119.914 -0.278 0.000 2.994 119 V HA 0.676 4.796 4.120 0.000 0.000 0.318 119 V C -0.928 174.861 176.094 -0.508 0.000 1.085 119 V CA -0.985 61.175 62.300 -0.234 0.000 0.998 119 V CB 1.195 32.953 31.823 -0.108 0.000 1.063 119 V HN 0.519 nan 8.190 nan 0.000 0.447 120 F N 1.086 120.898 119.950 -0.230 0.000 2.493 120 F HA 0.712 5.239 4.527 0.000 0.000 0.329 120 F C 0.301 175.873 175.800 -0.380 0.000 1.126 120 F CA -0.597 57.229 58.000 -0.290 0.000 0.937 120 F CB 1.936 40.750 39.000 -0.309 0.000 1.146 120 F HN 0.510 nan 8.300 nan 0.000 0.442 121 R N 4.195 124.539 120.500 -0.260 0.000 2.337 121 R HA 0.473 4.813 4.340 0.000 0.000 0.319 121 R C -1.397 174.766 176.300 -0.229 0.000 0.954 121 R CA -0.600 55.290 56.100 -0.349 0.000 0.840 121 R CB 0.960 30.857 30.300 -0.672 0.000 1.164 121 R HN 0.807 nan 8.270 nan 0.000 0.472 122 L N 4.232 125.367 121.223 -0.147 0.000 2.281 122 L HA 0.264 4.604 4.340 0.000 0.000 0.285 122 L C -0.509 176.381 176.870 0.032 0.000 1.074 122 L CA -0.226 54.605 54.840 -0.016 0.000 0.817 122 L CB 0.858 42.981 42.059 0.106 0.000 1.168 122 L HN 0.568 nan 8.230 nan 0.000 0.434 123 E N 5.441 125.653 120.200 0.021 0.000 2.063 123 E HA 0.373 4.724 4.350 0.000 0.000 0.265 123 E C -1.101 175.538 176.600 0.066 0.000 0.919 123 E CA -0.196 56.224 56.400 0.033 0.000 0.756 123 E CB 1.955 31.658 29.700 0.004 0.000 1.120 123 E HN 0.265 nan 8.360 nan 0.000 0.414 124 V N 2.693 122.663 119.914 0.092 0.000 2.760 124 V HA 0.382 4.503 4.120 0.000 0.000 0.309 124 V C -0.718 175.424 176.094 0.081 0.000 1.077 124 V CA -0.940 61.414 62.300 0.091 0.000 0.910 124 V CB 2.805 34.702 31.823 0.123 0.000 1.008 124 V HN 0.388 nan 8.190 nan 0.000 0.424 125 V N 5.828 125.778 119.914 0.059 0.000 2.628 125 V HA 0.820 4.940 4.120 0.000 0.000 0.306 125 V C -0.910 175.203 176.094 0.031 0.000 1.045 125 V CA -0.278 62.052 62.300 0.050 0.000 0.905 125 V CB 2.112 33.963 31.823 0.046 0.000 0.997 125 V HN 0.729 nan 8.190 nan 0.000 0.436 126 V N 4.777 124.704 119.914 0.021 0.000 2.769 126 V HA 0.576 4.696 4.120 0.000 0.000 0.312 126 V C 0.030 176.119 176.094 -0.008 0.000 1.061 126 V CA -0.536 61.762 62.300 -0.003 0.000 0.931 126 V CB 2.274 34.084 31.823 -0.022 0.000 1.010 126 V HN 0.971 nan 8.190 nan 0.000 0.433 127 D N 4.597 124.986 120.400 -0.019 0.000 2.856 127 D HA 0.195 4.835 4.640 0.000 0.000 0.242 127 D C -0.072 176.211 176.300 -0.028 0.000 1.226 127 D CA 0.344 54.333 54.000 -0.019 0.000 0.855 127 D CB 0.203 40.991 40.800 -0.020 0.000 1.065 127 D HN 0.461 nan 8.370 nan 0.000 0.462 128 Q N 0.116 119.898 119.800 -0.030 0.000 2.421 128 Q HA 0.372 4.712 4.340 0.000 0.000 0.280 128 Q C -2.651 173.332 176.000 -0.028 0.000 1.085 128 Q CA -2.062 53.718 55.803 -0.038 0.000 0.807 128 Q CB 2.365 31.068 28.738 -0.059 0.000 1.405 128 Q HN -0.091 nan 8.270 nan 0.000 0.419 129 P HA -0.023 nan 4.420 nan 0.000 0.266 129 P C 0.598 177.889 177.300 -0.016 0.000 1.186 129 P CA 0.414 63.500 63.100 -0.024 0.000 0.767 129 P CB 0.540 32.224 31.700 -0.026 0.000 0.820 130 M N 2.417 122.009 119.600 -0.012 0.000 2.077 130 M HA -0.192 4.288 4.480 0.000 0.000 0.261 130 M C 1.716 178.032 176.300 0.028 0.000 1.070 130 M CA 1.934 57.237 55.300 0.006 0.000 1.125 130 M CB -0.416 32.178 32.600 -0.010 0.000 1.339 130 M HN 0.192 nan 8.290 nan 0.000 0.409 131 E N 0.429 120.631 120.200 0.004 0.000 2.160 131 E HA -0.177 4.173 4.350 0.000 0.000 0.195 131 E C 2.039 178.679 176.600 0.067 0.000 0.991 131 E CA 1.287 57.696 56.400 0.016 0.000 0.810 131 E CB -0.091 29.587 29.700 -0.037 0.000 0.742 131 E HN 0.351 nan 8.360 nan 0.000 0.466 132 R N -0.386 120.128 120.500 0.024 0.000 2.073 132 R HA -0.110 4.230 4.340 0.000 0.000 0.234 132 R C 2.185 178.487 176.300 0.002 0.000 1.134 132 R CA 0.923 57.025 56.100 0.003 0.000 0.952 132 R CB -0.711 29.569 30.300 -0.033 0.000 0.850 132 R HN 0.242 nan 8.270 nan 0.000 0.433 133 L N -0.245 120.981 121.223 0.005 0.000 2.079 133 L HA -0.201 4.139 4.340 0.000 0.000 0.210 133 L C 2.213 179.110 176.870 0.044 0.000 1.081 133 L CA 1.503 56.338 54.840 -0.008 0.000 0.752 133 L CB -0.989 41.074 42.059 0.007 0.000 0.896 133 L HN 0.168 nan 8.230 nan 0.000 0.433 134 Y N 1.274 121.562 120.300 -0.020 0.000 2.036 134 Y HA -0.349 4.201 4.550 0.000 0.000 0.273 134 Y C 2.671 178.569 175.900 -0.003 0.000 1.135 134 Y CA 2.306 60.404 58.100 -0.003 0.000 1.106 134 Y CB -0.401 38.057 38.460 -0.003 0.000 0.976 134 Y HN 0.454 nan 8.280 nan 0.000 0.483 135 E N -0.777 119.530 120.200 0.178 0.000 2.160 135 E HA -0.244 4.106 4.350 0.000 0.000 0.195 135 E C 1.809 178.391 176.600 -0.029 0.000 0.991 135 E CA 1.600 58.036 56.400 0.060 0.000 0.810 135 E CB -0.429 29.332 29.700 0.101 0.000 0.742 135 E HN 0.492 nan 8.360 nan 0.000 0.466 136 E N 0.007 120.189 120.200 -0.031 0.000 2.285 136 E HA -0.038 4.312 4.350 0.000 0.000 0.194 136 E C 1.706 178.323 176.600 0.029 0.000 0.997 136 E CA 0.405 56.778 56.400 -0.046 0.000 0.845 136 E CB 0.209 29.814 29.700 -0.158 0.000 0.782 136 E HN 0.284 nan 8.360 nan 0.000 0.491 137 L N -0.794 120.422 121.223 -0.013 0.000 2.470 137 L HA -0.020 4.320 4.340 0.000 0.000 0.219 137 L C 1.907 178.744 176.870 -0.055 0.000 1.071 137 L CA 0.495 55.361 54.840 0.043 0.000 0.850 137 L CB 0.533 42.605 42.059 0.022 0.000 1.040 137 L HN -0.011 nan 8.230 nan 0.000 0.475 138 V N -5.002 114.787 119.914 -0.208 0.000 3.054 138 V HA 0.176 4.296 4.120 0.000 0.000 0.227 138 V C 1.887 177.830 176.094 -0.252 0.000 1.252 138 V CA 0.471 62.614 62.300 -0.262 0.000 1.279 138 V CB -0.512 31.045 31.823 -0.444 0.000 1.118 138 V HN 0.230 nan 8.190 nan 0.000 0.504 139 E N 1.242 121.281 120.200 -0.267 0.000 2.209 139 E HA -0.167 4.183 4.350 0.000 0.000 0.196 139 E C 1.542 178.082 176.600 -0.100 0.000 0.993 139 E CA 1.422 57.733 56.400 -0.149 0.000 0.819 139 E CB 0.087 29.763 29.700 -0.040 0.000 0.745 139 E HN 0.660 nan 8.360 nan 0.000 0.477 140 R N -0.347 120.112 120.500 -0.068 0.000 2.690 140 R HA 0.190 4.530 4.340 0.000 0.000 0.419 140 R C 1.531 177.845 176.300 0.023 0.000 1.090 140 R CA -0.021 56.071 56.100 -0.014 0.000 1.064 140 R CB 0.217 30.529 30.300 0.020 0.000 1.391 140 R HN 0.265 nan 8.270 nan 0.000 0.586 141 M N -1.142 118.443 119.600 -0.025 0.000 2.296 141 M HA 0.038 4.518 4.480 0.000 0.000 0.265 141 M C 1.122 177.406 176.300 -0.026 0.000 1.064 141 M CA 1.627 56.925 55.300 -0.003 0.000 1.109 141 M CB -0.070 32.505 32.600 -0.042 0.000 1.396 141 M HN 0.021 nan 8.290 nan 0.000 0.430 142 E N 1.229 121.402 120.200 -0.044 0.000 2.209 142 E HA -0.125 4.225 4.350 0.000 0.000 0.196 142 E C 1.730 178.310 176.600 -0.033 0.000 0.993 142 E CA 1.294 57.667 56.400 -0.044 0.000 0.819 142 E CB -0.063 29.608 29.700 -0.048 0.000 0.745 142 E HN 0.751 nan 8.360 nan 0.000 0.477 143 A N 0.855 123.673 122.820 -0.003 0.000 2.387 143 A HA 0.104 4.424 4.320 0.000 0.000 0.234 143 A C 1.822 179.408 177.584 0.004 0.000 1.253 143 A CA -0.264 51.781 52.037 0.013 0.000 0.894 143 A CB -0.386 18.645 19.000 0.053 0.000 0.963 143 A HN 0.281 nan 8.150 nan 0.000 0.508 144 M N -1.374 118.194 119.600 -0.053 0.000 2.630 144 M HA 0.102 4.582 4.480 0.000 0.000 0.254 144 M C 1.418 177.253 176.300 -0.775 0.000 1.092 144 M CA 1.538 56.614 55.300 -0.373 0.000 1.087 144 M CB -0.321 32.164 32.600 -0.192 0.000 1.453 144 M HN 0.148 nan 8.290 nan 0.000 0.509 145 G N 0.752 109.325 108.800 -0.379 0.000 2.679 145 G HA2 -0.041 3.919 3.960 0.000 0.000 0.212 145 G HA3 -0.041 3.919 3.960 0.000 0.000 0.212 145 G C 1.179 175.916 174.900 -0.272 0.000 1.137 145 G CA 0.330 45.241 45.100 -0.315 0.000 0.787 145 G HN 0.658 nan 8.290 nan 0.000 0.534 146 E N 0.181 120.239 120.200 -0.236 0.000 2.014 146 E HA -0.045 4.305 4.350 0.000 0.000 0.190 146 E C 1.975 178.540 176.600 -0.059 0.000 0.980 146 E CA 0.892 57.245 56.400 -0.080 0.000 0.807 146 E CB -0.240 29.495 29.700 0.059 0.000 0.770 146 E HN 0.745 nan 8.360 nan 0.000 0.451 147 W N 1.006 122.283 121.300 -0.039 0.000 3.434 147 W HA 0.289 4.949 4.660 0.000 0.000 0.297 147 W C 0.060 176.525 176.519 -0.090 0.000 1.295 147 W CA -0.367 56.956 57.345 -0.037 0.000 1.731 147 W CB -0.346 29.097 29.460 -0.029 0.000 1.070 147 W HN -0.124 nan 8.180 nan 0.000 0.726 148 N N 1.673 120.087 118.700 -0.477 0.000 2.519 148 N HA 0.244 4.984 4.740 0.000 0.000 0.286 148 N C -2.226 173.042 175.510 -0.402 0.000 1.079 148 N CA -2.097 50.611 53.050 -0.570 0.000 0.878 148 N CB 2.256 40.279 38.487 -0.774 0.000 1.375 148 N HN -0.360 nan 8.380 nan 0.000 0.514 149 P HA 0.048 nan 4.420 nan 0.000 0.219 149 P C 0.562 177.772 177.300 -0.150 0.000 1.150 149 P CA 0.833 63.804 63.100 -0.215 0.000 0.814 149 P CB 0.461 32.060 31.700 -0.167 0.000 0.787 150 N N -0.480 118.127 118.700 -0.156 0.000 2.519 150 N HA -0.036 4.704 4.740 0.000 0.000 0.186 150 N C 0.384 175.865 175.510 -0.047 0.000 1.062 150 N CA 0.625 53.642 53.050 -0.056 0.000 0.910 150 N CB -0.482 38.008 38.487 0.005 0.000 0.958 150 N HN 0.175 nan 8.380 nan 0.000 0.445 151 V N -2.816 117.033 119.914 -0.109 0.000 2.656 151 V HA 0.452 4.572 4.120 0.000 0.000 0.307 151 V C 0.809 176.838 176.094 -0.108 0.000 1.051 151 V CA -1.004 61.239 62.300 -0.094 0.000 0.893 151 V CB 2.631 34.375 31.823 -0.133 0.000 0.999 151 V HN -0.193 nan 8.190 nan 0.000 0.426 152 K N 2.201 122.558 120.400 -0.070 0.000 2.190 152 K HA 0.351 4.671 4.320 0.000 0.000 0.202 152 K C 0.517 177.082 176.600 -0.059 0.000 1.045 152 K CA 0.767 57.017 56.287 -0.061 0.000 0.976 152 K CB 0.407 32.886 32.500 -0.036 0.000 0.849 152 K HN 0.911 nan 8.250 nan 0.000 0.468 153 E N 0.342 120.511 120.200 -0.050 0.000 2.347 153 E HA 0.242 4.592 4.350 0.000 0.000 0.285 153 E C -1.809 174.770 176.600 -0.035 0.000 0.925 153 E CA -0.587 55.792 56.400 -0.035 0.000 0.779 153 E CB 1.311 31.013 29.700 0.003 0.000 1.233 153 E HN 0.048 nan 8.360 nan 0.000 0.414 154 I N 3.974 124.520 120.570 -0.040 0.000 2.410 154 I HA 0.379 4.549 4.170 0.000 0.000 0.286 154 I C -0.562 175.550 176.117 -0.007 0.000 1.009 154 I CA -0.568 60.712 61.300 -0.034 0.000 1.111 154 I CB 1.492 39.454 38.000 -0.062 0.000 1.262 154 I HN 0.178 nan 8.210 nan 0.000 0.443 155 K N 5.261 125.679 120.400 0.031 0.000 2.426 155 K HA 0.512 4.832 4.320 0.000 0.000 0.254 155 K C -1.038 175.566 176.600 0.006 0.000 0.936 155 K CA -0.803 55.499 56.287 0.024 0.000 0.801 155 K CB 2.568 35.099 32.500 0.052 0.000 1.139 155 K HN 0.238 nan 8.250 nan 0.000 0.424 156 V N 6.027 125.923 119.914 -0.031 0.000 2.421 156 V HA 0.027 4.147 4.120 0.000 0.000 0.271 156 V C 1.869 177.914 176.094 -0.082 0.000 1.031 156 V CA 0.097 62.368 62.300 -0.050 0.000 1.032 156 V CB -0.087 31.681 31.823 -0.092 0.000 1.009 156 V HN 0.661 nan 8.190 nan 0.000 0.477 157 L N 3.087 124.211 121.223 -0.164 0.000 2.156 157 L HA 0.080 4.420 4.340 0.000 0.000 0.208 157 L C 1.038 177.783 176.870 -0.209 0.000 1.095 157 L CA 1.107 55.784 54.840 -0.271 0.000 0.770 157 L CB -0.098 41.544 42.059 -0.695 0.000 0.914 157 L HN 0.761 nan 8.230 nan 0.000 0.439 158 Q N -0.168 119.521 119.800 -0.185 0.000 2.541 158 Q HA 0.245 4.585 4.340 0.000 0.000 0.259 158 Q C -1.612 174.390 176.000 0.004 0.000 0.974 158 Q CA -0.590 55.176 55.803 -0.061 0.000 0.955 158 Q CB 1.755 30.486 28.738 -0.013 0.000 1.517 158 Q HN 0.006 nan 8.270 nan 0.000 0.412 159 K N 3.610 124.038 120.400 0.047 0.000 2.185 159 K HA 0.594 4.914 4.320 0.000 0.000 0.269 159 K C -0.654 176.025 176.600 0.132 0.000 0.987 159 K CA -0.396 55.955 56.287 0.107 0.000 0.865 159 K CB 1.184 33.710 32.500 0.043 0.000 1.090 159 K HN 0.447 nan 8.250 nan 0.000 0.450 160 I N 1.826 122.502 120.570 0.176 0.000 2.465 160 I HA 0.309 4.479 4.170 0.000 0.000 0.291 160 I C 0.893 177.148 176.117 0.230 0.000 1.014 160 I CA -0.554 60.874 61.300 0.215 0.000 1.093 160 I CB 1.623 39.750 38.000 0.213 0.000 1.267 160 I HN 0.895 nan 8.210 nan 0.000 0.431 161 G N 5.637 114.629 108.800 0.321 0.000 2.596 161 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 161 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 161 G C 0.485 175.495 174.900 0.183 0.000 1.240 161 G CA 0.692 45.967 45.100 0.292 0.000 0.985 161 G HN 0.630 nan 8.290 nan 0.000 0.555 162 K N -0.185 120.305 120.400 0.150 0.000 2.329 162 K HA 0.273 4.593 4.320 0.000 0.000 0.198 162 K C 2.037 178.733 176.600 0.160 0.000 1.085 162 K CA 1.361 57.726 56.287 0.130 0.000 0.961 162 K CB 0.074 32.637 32.500 0.104 0.000 0.971 162 K HN 0.373 nan 8.250 nan 0.000 0.502 163 D N 0.021 120.513 120.400 0.152 0.000 2.414 163 D HA -0.013 4.627 4.640 0.000 0.000 0.237 163 D C 0.426 176.850 176.300 0.206 0.000 0.975 163 D CA 0.924 55.027 54.000 0.173 0.000 0.917 163 D CB -0.305 40.550 40.800 0.093 0.000 1.061 163 D HN 0.223 nan 8.370 nan 0.000 0.480 164 T N -0.379 114.235 114.554 0.100 0.000 2.868 164 T HA 0.486 4.836 4.350 0.000 0.000 0.292 164 T C 0.020 174.788 174.700 0.115 0.000 1.028 164 T CA -0.622 61.454 62.100 -0.041 0.000 1.059 164 T CB 0.706 69.550 68.868 -0.040 0.000 0.991 164 T HN 0.159 nan 8.240 nan 0.000 0.531 165 F N -1.482 118.438 119.950 -0.051 0.000 2.725 165 F HA 0.598 5.125 4.527 0.000 0.000 0.311 165 F C -1.734 173.969 175.800 -0.162 0.000 1.121 165 F CA -1.736 56.206 58.000 -0.097 0.000 0.978 165 F CB 0.526 39.480 39.000 -0.077 0.000 1.274 165 F HN 0.558 nan 8.300 nan 0.000 0.440 166 I N 2.366 122.884 120.570 -0.087 0.000 2.385 166 I HA 0.672 4.842 4.170 0.000 0.000 0.294 166 I C -0.075 175.952 176.117 -0.149 0.000 0.988 166 I CA -0.649 60.494 61.300 -0.261 0.000 1.265 166 I CB 2.166 39.812 38.000 -0.590 0.000 1.388 166 I HN 0.851 nan 8.210 nan 0.000 0.480 167 T N 0.660 115.150 114.554 -0.106 0.000 2.906 167 T HA 0.409 4.759 4.350 0.000 0.000 0.295 167 T C -0.935 173.772 174.700 0.012 0.000 1.061 167 T CA -0.778 61.306 62.100 -0.026 0.000 1.000 167 T CB 1.672 70.565 68.868 0.043 0.000 1.103 167 T HN 0.636 nan 8.240 nan 0.000 0.486 168 H N 0.733 119.773 119.070 -0.049 0.000 2.691 168 H HA 0.485 5.041 4.556 0.000 0.000 0.281 168 H C -0.348 175.006 175.328 0.044 0.000 1.121 168 H CA -0.433 55.619 56.048 0.006 0.000 1.254 168 H CB 0.667 30.423 29.762 -0.010 0.000 1.390 168 H HN 0.795 nan 8.280 nan 0.000 0.491 169 E N 5.552 125.636 120.200 -0.193 0.000 2.044 169 E HA 0.168 4.518 4.350 0.000 0.000 0.282 169 E C -1.063 175.446 176.600 -0.151 0.000 1.031 169 E CA -0.973 55.368 56.400 -0.097 0.000 0.824 169 E CB 0.420 30.145 29.700 0.040 0.000 1.076 169 E HN 0.486 nan 8.360 nan 0.000 0.395 170 L N 4.918 126.009 121.223 -0.221 0.000 2.268 170 L HA 0.470 4.810 4.340 0.000 0.000 0.289 170 L C -0.722 176.122 176.870 -0.043 0.000 1.064 170 L CA -0.110 54.630 54.840 -0.167 0.000 0.824 170 L CB 0.695 42.702 42.059 -0.087 0.000 1.202 170 L HN 0.550 nan 8.230 nan 0.000 0.433 171 A N 4.497 127.319 122.820 0.003 0.000 2.306 171 A HA 0.870 5.190 4.320 0.000 0.000 0.314 171 A C 0.222 177.804 177.584 -0.003 0.000 1.164 171 A CA -0.081 51.985 52.037 0.048 0.000 0.822 171 A CB 0.744 19.865 19.000 0.201 0.000 1.130 171 A HN 0.993 nan 8.150 nan 0.000 0.496 179 V N 1.328 121.250 119.914 0.013 0.000 2.350 179 V HA 0.724 4.844 4.120 0.000 0.000 0.276 179 V C 1.104 177.202 176.094 0.007 0.000 1.028 179 V CA -0.452 61.855 62.300 0.013 0.000 0.860 179 V CB 0.852 32.681 31.823 0.011 0.000 0.990 179 V HN 0.253 nan 8.190 nan 0.000 0.453 180 G N 6.380 115.185 108.800 0.008 0.000 2.559 180 G HA2 0.299 4.259 3.960 0.000 0.000 0.235 180 G HA3 0.299 4.259 3.960 0.000 0.000 0.235 180 G C -2.449 172.441 174.900 -0.017 0.000 1.266 180 G CA -0.635 44.464 45.100 -0.002 0.000 0.847 180 G HN 0.575 nan 8.290 nan 0.000 0.583 181 P HA 0.220 nan 4.420 nan 0.000 0.268 181 P C -0.221 177.029 177.300 -0.084 0.000 1.205 181 P CA 0.266 63.340 63.100 -0.044 0.000 0.771 181 P CB 0.599 32.278 31.700 -0.034 0.000 0.858 182 R N 1.854 122.270 120.500 -0.140 0.000 2.604 182 R HA 0.404 4.744 4.340 0.000 0.000 0.281 182 R C -0.742 175.259 176.300 -0.497 0.000 1.020 182 R CA -0.816 55.107 56.100 -0.295 0.000 0.899 182 R CB 2.006 32.120 30.300 -0.311 0.000 1.205 182 R HN 0.514 nan 8.270 nan 0.000 0.450 183 D N 1.481 121.524 120.400 -0.596 0.000 2.414 183 D HA 0.505 5.145 4.640 0.000 0.000 0.241 183 D C -0.756 174.987 176.300 -0.928 0.000 1.008 183 D CA -0.512 53.111 54.000 -0.629 0.000 1.001 183 D CB 1.086 41.742 40.800 -0.239 0.000 1.277 183 D HN 0.245 nan 8.370 nan 0.000 0.538 184 F N -1.115 118.755 119.950 -0.134 0.000 2.591 184 F HA 0.469 4.996 4.527 0.000 0.000 0.309 184 F C -0.524 175.282 175.800 0.010 0.000 1.098 184 F CA -1.145 56.856 58.000 0.001 0.000 0.937 184 F CB 2.601 41.665 39.000 0.105 0.000 1.250 184 F HN 0.045 nan 8.300 nan 0.000 0.447 185 V N 2.421 122.507 119.914 0.287 0.000 2.380 185 V HA 0.595 4.715 4.120 0.000 0.000 0.286 185 V C -0.782 175.412 176.094 0.166 0.000 1.015 185 V CA -0.353 62.084 62.300 0.227 0.000 0.834 185 V CB 1.276 33.255 31.823 0.261 0.000 1.009 185 V HN 0.833 nan 8.190 nan 0.000 0.428 186 S N 2.821 118.565 115.700 0.075 0.000 2.569 186 S HA 0.673 5.143 4.470 0.000 0.000 0.280 186 S C -0.669 173.884 174.600 -0.078 0.000 1.111 186 S CA -0.565 57.650 58.200 0.025 0.000 0.887 186 S CB 2.462 65.655 63.200 -0.012 0.000 1.095 186 S HN 0.501 nan 8.310 nan 0.000 0.476 187 V N 2.854 122.722 119.914 -0.075 0.000 2.743 187 V HA 0.784 4.904 4.120 0.000 0.000 0.301 187 V C -0.920 175.024 176.094 -0.249 0.000 1.057 187 V CA -0.434 61.766 62.300 -0.167 0.000 1.006 187 V CB 1.064 32.859 31.823 -0.048 0.000 1.024 187 V HN 0.950 nan 8.190 nan 0.000 0.473 188 R N 4.426 124.644 120.500 -0.470 0.000 2.604 188 R HA 0.570 4.910 4.340 0.000 0.000 0.270 188 R C -1.644 174.218 176.300 -0.730 0.000 1.052 188 R CA -0.627 55.140 56.100 -0.555 0.000 0.902 188 R CB 0.892 30.851 30.300 -0.567 0.000 1.233 188 R HN 0.640 nan 8.270 nan 0.000 0.455 189 C N 2.085 121.155 119.300 -0.382 0.000 2.322 189 C HA 0.780 5.240 4.460 0.000 0.000 0.324 189 C C 0.341 175.278 174.990 -0.088 0.000 1.284 189 C CA -0.137 58.746 59.018 -0.224 0.000 1.606 189 C CB 0.505 28.182 27.740 -0.105 0.000 2.251 189 C HN 0.897 nan 8.230 nan 0.000 0.502 190 A N 6.660 129.515 122.820 0.057 0.000 3.056 190 A HA 0.421 4.741 4.320 0.000 0.000 0.328 190 A C 0.202 177.898 177.584 0.186 0.000 1.233 190 A CA -0.266 51.873 52.037 0.170 0.000 0.965 190 A CB -0.171 19.012 19.000 0.305 0.000 1.123 190 A HN 0.890 nan 8.150 nan 0.000 0.502 191 K N 0.514 120.987 120.400 0.122 0.000 2.127 191 K HA 0.676 4.996 4.320 0.000 0.000 0.240 191 K C -0.586 176.081 176.600 0.111 0.000 1.024 191 K CA -0.543 55.806 56.287 0.104 0.000 0.918 191 K CB 0.988 33.526 32.500 0.062 0.000 1.108 191 K HN 0.696 nan 8.250 nan 0.000 0.485 192 R N 0.184 120.726 120.500 0.069 0.000 2.560 192 R HA 0.258 4.598 4.340 0.000 0.000 0.267 192 R C -0.898 175.415 176.300 0.021 0.000 1.150 192 R CA -0.789 55.337 56.100 0.044 0.000 0.997 192 R CB 0.299 30.600 30.300 0.002 0.000 1.250 192 R HN 0.302 nan 8.270 nan 0.000 0.433 193 R N 1.666 122.182 120.500 0.027 0.000 3.298 193 R HA 0.357 4.697 4.340 0.000 0.000 0.249 193 R C 1.016 177.317 176.300 0.002 0.000 1.563 193 R CA 0.779 56.891 56.100 0.020 0.000 1.378 193 R CB -0.301 30.019 30.300 0.033 0.000 1.250 193 R HN 1.058 nan 8.270 nan 0.000 0.580 194 G N -0.507 108.283 108.800 -0.018 0.000 5.259 194 G HA2 -0.418 3.542 3.960 0.000 0.000 0.288 194 G HA3 -0.418 3.542 3.960 0.000 0.000 0.288 194 G C 1.143 176.011 174.900 -0.053 0.000 1.534 194 G CA 0.389 45.466 45.100 -0.038 0.000 1.031 194 G HN 0.450 nan 8.290 nan 0.000 0.724 195 S N 0.575 116.248 115.700 -0.046 0.000 2.522 195 S HA 0.357 4.827 4.470 0.000 0.000 0.227 195 S C 0.984 175.534 174.600 -0.083 0.000 0.986 195 S CA 1.764 59.919 58.200 -0.075 0.000 0.929 195 S CB -0.182 62.967 63.200 -0.085 0.000 0.769 195 S HN 2.103 nan 8.310 nan 0.000 0.529 196 T N -0.448 114.092 114.554 -0.024 0.000 2.890 196 T HA 0.642 4.992 4.350 0.000 0.000 0.295 196 T C -0.453 174.278 174.700 0.052 0.000 0.993 196 T CA -0.796 61.324 62.100 0.033 0.000 0.979 196 T CB 0.500 69.446 68.868 0.131 0.000 0.967 196 T HN 0.198 nan 8.240 nan 0.000 0.441 197 C N 2.806 122.148 119.300 0.071 0.000 2.370 197 C HA 0.914 5.374 4.460 0.000 0.000 0.354 197 C C 0.342 175.422 174.990 0.150 0.000 1.218 197 C CA -0.560 58.533 59.018 0.125 0.000 2.154 197 C CB 0.850 28.711 27.740 0.201 0.000 2.391 197 C HN 0.955 nan 8.230 nan 0.000 0.540 198 V N 5.003 125.007 119.914 0.150 0.000 2.711 198 V HA 0.573 4.693 4.120 0.000 0.000 0.304 198 V C -1.238 174.905 176.094 0.083 0.000 1.097 198 V CA -0.495 61.869 62.300 0.107 0.000 0.906 198 V CB 1.680 33.554 31.823 0.086 0.000 1.015 198 V HN 0.862 nan 8.190 nan 0.000 0.427 199 L N 7.334 128.581 121.223 0.039 0.000 2.264 199 L HA 0.943 5.283 4.340 0.000 0.000 0.289 199 L C 0.307 177.158 176.870 -0.031 0.000 1.044 199 L CA 0.274 55.108 54.840 -0.009 0.000 0.807 199 L CB 1.067 43.091 42.059 -0.058 0.000 1.192 199 L HN 0.988 nan 8.230 nan 0.000 0.425 200 A N 3.662 126.449 122.820 -0.054 0.000 2.326 200 A HA 1.011 5.332 4.320 0.000 0.000 0.303 200 A C 0.045 177.557 177.584 -0.119 0.000 1.164 200 A CA -0.035 51.966 52.037 -0.059 0.000 0.929 200 A CB 1.264 20.238 19.000 -0.044 0.000 1.363 200 A HN 1.055 nan 8.150 nan 0.000 0.498 201 G N -1.586 107.155 108.800 -0.098 0.000 2.358 201 G HA2 0.635 4.595 3.960 0.000 0.000 0.303 201 G HA3 0.635 4.595 3.960 0.000 0.000 0.303 201 G C -1.050 173.807 174.900 -0.070 0.000 1.537 201 G CA -0.109 44.912 45.100 -0.131 0.000 0.928 201 G HN 2.091 nan 8.290 nan 0.000 0.656 202 M N -0.278 119.292 119.600 -0.050 0.000 2.523 202 M HA 0.787 5.267 4.480 0.000 0.000 0.287 202 M C -0.133 176.205 176.300 0.063 0.000 1.160 202 M CA -0.717 54.600 55.300 0.028 0.000 0.902 202 M CB 1.530 34.153 32.600 0.039 0.000 1.752 202 M HN 2.205 nan 8.290 nan 0.000 0.504 203 A N 1.797 124.697 122.820 0.134 0.000 2.580 203 A HA 0.464 4.784 4.320 0.000 0.000 0.244 203 A C 0.140 177.808 177.584 0.139 0.000 1.045 203 A CA 0.949 53.082 52.037 0.161 0.000 0.761 203 A CB -0.261 18.851 19.000 0.187 0.000 0.962 203 A HN 0.832 nan 8.150 nan 0.000 0.512 204 T N 1.141 115.791 114.554 0.160 0.000 2.940 204 T HA 0.506 4.856 4.350 0.000 0.000 0.288 204 T C -0.982 173.869 174.700 0.252 0.000 1.045 204 T CA -0.623 61.606 62.100 0.215 0.000 1.018 204 T CB 0.844 69.879 68.868 0.279 0.000 1.151 204 T HN 0.575 nan 8.240 nan 0.000 0.529 205 D N 1.974 122.552 120.400 0.295 0.000 2.467 205 D HA 0.303 4.943 4.640 0.000 0.000 0.220 205 D C -1.252 175.280 176.300 0.387 0.000 1.103 205 D CA -0.077 54.079 54.000 0.261 0.000 0.886 205 D CB 0.205 41.094 40.800 0.148 0.000 1.025 205 D HN 0.261 nan 8.370 nan 0.000 0.514 206 F N 1.901 121.965 119.950 0.189 0.000 2.300 206 F HA 0.379 4.906 4.527 0.000 0.000 0.364 206 F C 1.527 177.393 175.800 0.111 0.000 1.090 206 F CA -0.860 57.243 58.000 0.172 0.000 1.200 206 F CB 0.579 39.626 39.000 0.077 0.000 1.493 206 F HN 0.420 nan 8.300 nan 0.000 0.518 207 G N 2.874 111.610 108.800 -0.107 0.000 2.499 207 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 207 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 207 G C 1.422 176.209 174.900 -0.188 0.000 1.109 207 G CA 0.506 45.540 45.100 -0.110 0.000 0.749 207 G HN 0.508 nan 8.290 nan 0.000 0.568 208 N N -0.117 118.289 118.700 -0.489 0.000 2.485 208 N HA 0.053 4.793 4.740 0.000 0.000 0.199 208 N C 0.419 175.925 175.510 -0.007 0.000 1.236 208 N CA 0.134 52.972 53.050 -0.354 0.000 0.852 208 N CB -0.043 38.072 38.487 -0.619 0.000 1.018 208 N HN 0.160 nan 8.380 nan 0.000 0.457 209 M N 0.478 120.136 119.600 0.096 0.000 4.463 209 M HA 0.233 4.713 4.480 0.000 0.000 0.523 209 M C -2.945 173.417 176.300 0.103 0.000 2.065 209 M CA -0.792 54.599 55.300 0.153 0.000 0.509 209 M CB 0.715 33.493 32.600 0.297 0.000 2.446 209 M HN -0.250 nan 8.290 nan 0.000 0.576 210 P HA 0.159 nan 4.420 nan 0.000 0.282 210 P C -0.599 176.725 177.300 0.040 0.000 1.286 210 P CA -0.042 63.087 63.100 0.048 0.000 0.777 210 P CB 0.318 32.032 31.700 0.024 0.000 1.184 211 E N 0.105 120.330 120.200 0.042 0.000 2.360 211 E HA 0.161 4.511 4.350 0.000 0.000 0.269 211 E C -0.731 175.881 176.600 0.020 0.000 1.022 211 E CA -0.528 55.895 56.400 0.037 0.000 0.887 211 E CB 0.203 29.924 29.700 0.034 0.000 0.990 211 E HN 0.223 nan 8.360 nan 0.000 0.426 212 Q N 1.792 121.602 119.800 0.017 0.000 2.226 212 Q HA 0.276 4.616 4.340 0.000 0.000 0.256 212 Q C -0.469 175.535 176.000 0.008 0.000 0.962 212 Q CA -0.886 54.922 55.803 0.008 0.000 0.887 212 Q CB 1.416 30.155 28.738 0.002 0.000 1.282 212 Q HN 0.456 nan 8.270 nan 0.000 0.449 217 R N 6.131 126.586 120.500 -0.075 0.000 2.309 217 R HA 0.663 5.003 4.340 0.000 0.000 0.331 217 R C -0.431 175.816 176.300 -0.088 0.000 1.116 217 R CA 0.498 56.542 56.100 -0.094 0.000 0.970 217 R CB 0.413 30.712 30.300 -0.002 0.000 1.024 217 R HN 0.614 nan 8.270 nan 0.000 0.472 218 A N 3.853 126.553 122.820 -0.201 0.000 2.286 218 A HA 0.428 4.748 4.320 0.000 0.000 0.286 218 A C -0.586 177.103 177.584 0.174 0.000 1.097 218 A CA -0.556 51.461 52.037 -0.035 0.000 0.821 218 A CB 0.531 19.523 19.000 -0.014 0.000 1.076 218 A HN 0.802 nan 8.150 nan 0.000 0.490 219 E N 0.446 120.735 120.200 0.149 0.000 2.207 219 E HA 0.362 4.712 4.350 0.000 0.000 0.270 219 E C -1.175 175.449 176.600 0.041 0.000 0.927 219 E CA -0.650 55.843 56.400 0.155 0.000 0.799 219 E CB 1.387 31.145 29.700 0.095 0.000 1.172 219 E HN 0.676 nan 8.360 nan 0.000 0.404 220 H N 0.864 119.990 119.070 0.093 0.000 2.467 220 H HA 0.286 4.842 4.556 0.000 0.000 0.326 220 H C 0.220 175.552 175.328 0.007 0.000 1.094 220 H CA -0.350 55.695 56.048 -0.004 0.000 1.253 220 H CB 1.734 31.444 29.762 -0.087 0.000 1.439 220 H HN 0.703 nan 8.280 nan 0.000 0.479 221 G N 2.796 111.657 108.800 0.102 0.000 2.535 221 G HA2 0.147 4.107 3.960 0.000 0.000 0.282 221 G HA3 0.147 4.107 3.960 0.000 0.000 0.282 221 G C -2.392 172.552 174.900 0.074 0.000 1.350 221 G CA -1.463 43.679 45.100 0.070 0.000 1.039 221 G HN 0.348 nan 8.290 nan 0.000 0.509 222 P HA 0.145 nan 4.420 nan 0.000 0.254 222 P C -0.487 176.839 177.300 0.044 0.000 1.186 222 P CA 0.679 63.802 63.100 0.038 0.000 0.868 222 P CB 0.244 31.963 31.700 0.032 0.000 0.856 223 T N 3.931 118.511 114.554 0.043 0.000 2.786 223 T HA 0.453 4.803 4.350 0.000 0.000 0.283 223 T C 0.176 174.915 174.700 0.064 0.000 0.992 223 T CA -0.327 61.814 62.100 0.069 0.000 0.954 223 T CB 0.318 69.237 68.868 0.085 0.000 0.934 223 T HN 0.455 nan 8.240 nan 0.000 0.440 224 C N 2.952 122.317 119.300 0.108 0.000 2.771 224 C HA 0.948 5.408 4.460 0.000 0.000 0.333 224 C C -0.538 174.555 174.990 0.171 0.000 1.267 224 C CA -1.218 57.856 59.018 0.094 0.000 1.721 224 C CB 0.954 28.736 27.740 0.070 0.000 2.222 224 C HN 0.966 nan 8.230 nan 0.000 0.485 225 M N 2.235 121.889 119.600 0.090 0.000 2.265 225 M HA 0.549 5.029 4.480 0.000 0.000 0.251 225 M C -1.874 174.470 176.300 0.073 0.000 1.005 225 M CA -0.065 55.281 55.300 0.077 0.000 0.998 225 M CB 1.517 34.042 32.600 -0.125 0.000 2.070 225 M HN 0.729 nan 8.290 nan 0.000 0.476 226 V N 5.784 125.761 119.914 0.105 0.000 2.427 226 V HA 0.506 4.626 4.120 0.000 0.000 0.286 226 V C -0.362 175.809 176.094 0.128 0.000 1.034 226 V CA -0.568 61.799 62.300 0.112 0.000 0.893 226 V CB 1.675 33.562 31.823 0.107 0.000 0.982 226 V HN 0.768 nan 8.190 nan 0.000 0.452 227 L N 4.928 126.233 121.223 0.137 0.000 2.276 227 L HA 0.542 4.882 4.340 0.000 0.000 0.286 227 L C -0.708 176.254 176.870 0.154 0.000 1.024 227 L CA -0.400 54.521 54.840 0.135 0.000 0.826 227 L CB 0.913 43.045 42.059 0.122 0.000 1.211 227 L HN 0.705 nan 8.230 nan 0.000 0.422 228 H N 4.429 123.530 119.070 0.050 0.000 2.658 228 H HA 0.422 4.978 4.556 0.000 0.000 0.337 228 H C -2.569 172.777 175.328 0.031 0.000 1.009 228 H CA -1.642 54.430 56.048 0.040 0.000 1.231 228 H CB 2.241 32.029 29.762 0.043 0.000 1.508 228 H HN 0.268 nan 8.280 nan 0.000 0.517 229 P HA -0.116 nan 4.420 nan 0.000 0.264 229 P C -0.111 177.175 177.300 -0.024 0.000 1.183 229 P CA -0.161 62.858 63.100 -0.135 0.000 0.763 229 P CB 0.501 32.081 31.700 -0.199 0.000 0.807 230 L N 3.467 124.707 121.223 0.028 0.000 2.543 230 L HA -0.092 4.248 4.340 0.000 0.000 0.285 230 L C 1.565 178.474 176.870 0.066 0.000 1.236 230 L CA 0.579 55.459 54.840 0.066 0.000 0.871 230 L CB 0.020 42.102 42.059 0.039 0.000 1.121 230 L HN 0.544 nan 8.230 nan 0.000 0.501 231 A N 4.290 127.167 122.820 0.096 0.000 1.997 231 A HA -0.124 4.196 4.320 0.000 0.000 0.221 231 A C 1.262 178.875 177.584 0.048 0.000 1.172 231 A CA 1.854 53.942 52.037 0.086 0.000 0.645 231 A CB -0.563 18.482 19.000 0.075 0.000 0.813 231 A HN 1.002 nan 8.150 nan 0.000 0.454 232 G N -1.961 106.859 108.800 0.034 0.000 4.921 232 G HA2 0.447 4.407 3.960 0.000 0.000 0.248 232 G HA3 0.447 4.407 3.960 0.000 0.000 0.248 232 G C -0.295 174.613 174.900 0.013 0.000 1.026 232 G CA 0.825 45.937 45.100 0.020 0.000 0.825 232 G HN 0.749 nan 8.290 nan 0.000 0.538 233 S N 0.181 115.887 115.700 0.009 0.000 2.333 233 S HA 0.425 4.896 4.470 0.000 0.000 0.250 233 S C -2.428 172.168 174.600 -0.007 0.000 0.959 233 S CA -0.501 57.700 58.200 0.002 0.000 1.037 233 S CB 1.724 64.927 63.200 0.006 0.000 1.215 233 S HN -0.040 nan 8.310 nan 0.000 0.410 234 P HA 0.022 nan 4.420 nan 0.000 0.222 234 P C 1.047 178.334 177.300 -0.022 0.000 1.147 234 P CA 0.751 63.836 63.100 -0.025 0.000 0.790 234 P CB 0.163 31.847 31.700 -0.026 0.000 0.780 235 S N -1.319 114.372 115.700 -0.016 0.000 2.561 235 S HA 0.043 4.513 4.470 0.000 0.000 0.225 235 S C 0.775 175.367 174.600 -0.013 0.000 0.977 235 S CA 0.734 58.925 58.200 -0.016 0.000 0.926 235 S CB -0.302 62.889 63.200 -0.014 0.000 0.769 235 S HN 0.240 nan 8.310 nan 0.000 0.533 236 K N 0.819 121.215 120.400 -0.007 0.000 2.281 236 K HA 0.570 4.890 4.320 0.000 0.000 0.242 236 K C -0.992 175.613 176.600 0.009 0.000 0.971 236 K CA -0.492 55.796 56.287 0.002 0.000 0.834 236 K CB 1.931 34.437 32.500 0.010 0.000 1.181 236 K HN -0.135 nan 8.250 nan 0.000 0.435 237 T N 1.475 116.041 114.554 0.021 0.000 2.928 237 T HA 0.173 4.523 4.350 0.000 0.000 0.296 237 T C -1.218 173.522 174.700 0.065 0.000 1.000 237 T CA -0.752 61.372 62.100 0.039 0.000 0.989 237 T CB 1.369 70.255 68.868 0.029 0.000 1.005 237 T HN 0.281 nan 8.240 nan 0.000 0.442 238 K N 3.576 124.038 120.400 0.103 0.000 2.250 238 K HA 0.413 4.734 4.320 0.000 0.000 0.280 238 K C -0.732 175.942 176.600 0.123 0.000 1.098 238 K CA -0.644 55.711 56.287 0.113 0.000 0.916 238 K CB -0.183 32.396 32.500 0.131 0.000 1.209 238 K HN 0.598 nan 8.250 nan 0.000 0.461 239 L N 4.642 125.933 121.223 0.114 0.000 2.261 239 L HA 0.362 4.702 4.340 0.000 0.000 0.289 239 L C -0.884 176.077 176.870 0.152 0.000 1.059 239 L CA 0.021 54.943 54.840 0.136 0.000 0.816 239 L CB 0.750 42.899 42.059 0.150 0.000 1.191 239 L HN 0.622 nan 8.230 nan 0.000 0.431 240 T N 4.413 119.053 114.554 0.143 0.000 2.756 240 T HA 0.214 4.564 4.350 0.000 0.000 0.290 240 T C -1.126 173.699 174.700 0.208 0.000 0.985 240 T CA -0.080 62.098 62.100 0.130 0.000 0.955 240 T CB 0.491 69.400 68.868 0.069 0.000 0.930 240 T HN 0.542 nan 8.240 nan 0.000 0.451 241 W N 6.755 128.041 121.300 -0.024 0.000 2.413 241 W HA 0.557 5.217 4.660 0.000 0.000 0.308 241 W C -1.609 174.865 176.519 -0.075 0.000 0.997 241 W CA -2.241 55.075 57.345 -0.048 0.000 1.447 241 W CB 0.117 29.546 29.460 -0.051 0.000 1.263 241 W HN 0.431 nan 8.180 nan 0.000 0.416 242 L N 7.373 128.643 121.223 0.078 0.000 2.313 242 L HA 0.443 4.783 4.340 0.000 0.000 0.282 242 L C -1.111 175.656 176.870 -0.173 0.000 1.092 242 L CA -0.172 54.602 54.840 -0.111 0.000 0.831 242 L CB 0.480 42.515 42.059 -0.039 0.000 1.159 242 L HN 0.360 nan 8.230 nan 0.000 0.442 243 L N 4.804 125.820 121.223 -0.346 0.000 2.329 243 L HA 0.728 5.068 4.340 0.000 0.000 0.279 243 L C -0.525 176.305 176.870 -0.067 0.000 1.014 243 L CA 0.216 54.876 54.840 -0.301 0.000 0.814 243 L CB 1.940 43.589 42.059 -0.685 0.000 1.257 243 L HN 0.718 nan 8.230 nan 0.000 0.424 244 S N 5.671 121.377 115.700 0.011 0.000 2.776 244 S HA 0.780 5.250 4.470 0.000 0.000 0.284 244 S C -1.134 173.470 174.600 0.007 0.000 1.160 244 S CA -0.519 57.700 58.200 0.032 0.000 1.051 244 S CB 0.274 63.494 63.200 0.032 0.000 1.037 244 S HN 0.509 nan 8.310 nan 0.000 0.485 245 I N 2.810 123.351 120.570 -0.048 0.000 2.769 245 I HA 0.463 4.633 4.170 0.000 0.000 0.298 245 I C -1.280 174.792 176.117 -0.075 0.000 1.128 245 I CA -0.846 60.350 61.300 -0.173 0.000 1.031 245 I CB 2.385 40.206 38.000 -0.298 0.000 1.235 245 I HN 0.468 nan 8.210 nan 0.000 0.423 246 D N 4.685 125.045 120.400 -0.068 0.000 2.432 246 D HA 0.307 4.947 4.640 0.000 0.000 0.265 246 D C 0.592 176.887 176.300 -0.008 0.000 1.160 246 D CA -0.466 53.519 54.000 -0.026 0.000 0.911 246 D CB 1.175 41.966 40.800 -0.015 0.000 1.052 246 D HN 0.281 nan 8.370 nan 0.000 0.508 247 L N 2.705 123.925 121.223 -0.005 0.000 2.189 247 L HA -0.102 4.238 4.340 0.000 0.000 0.214 247 L C 1.461 178.327 176.870 -0.006 0.000 1.097 247 L CA 1.112 55.958 54.840 0.010 0.000 0.764 247 L CB -0.809 41.253 42.059 0.005 0.000 0.900 247 L HN 0.552 nan 8.230 nan 0.000 0.436 248 K N -0.484 119.903 120.400 -0.021 0.000 3.096 248 K HA -0.179 4.141 4.320 0.000 0.000 0.266 248 K C 0.707 177.303 176.600 -0.006 0.000 1.043 248 K CA 0.309 56.578 56.287 -0.031 0.000 0.758 248 K CB -1.968 30.523 32.500 -0.014 0.000 1.260 248 K HN 0.546 nan 8.250 nan 0.000 0.481 249 G N -0.641 108.160 108.800 0.001 0.000 2.990 249 G HA2 0.346 4.306 3.960 0.000 0.000 0.208 249 G HA3 0.346 4.306 3.960 0.000 0.000 0.208 249 G C -0.479 174.476 174.900 0.093 0.000 1.334 249 G CA -0.554 44.595 45.100 0.081 0.000 1.024 249 G HN 0.340 nan 8.290 nan 0.000 0.574 250 W N 0.309 121.607 121.300 -0.003 0.000 3.102 250 W HA 0.326 4.986 4.660 0.000 0.000 0.401 250 W C -0.319 176.201 176.519 0.001 0.000 1.070 250 W CA -0.393 56.952 57.345 -0.000 0.000 1.921 250 W CB 0.092 29.551 29.460 -0.001 0.000 1.118 250 W HN 0.037 nan 8.180 nan 0.000 0.647 251 L N 2.082 123.376 121.223 0.118 0.000 2.559 251 L HA -0.011 4.329 4.340 0.000 0.000 0.282 251 L C -1.572 175.321 176.870 0.038 0.000 1.232 251 L CA -0.429 54.455 54.840 0.073 0.000 0.885 251 L CB -0.811 41.271 42.059 0.039 0.000 1.131 251 L HN -0.232 nan 8.230 nan 0.000 0.498 252 P HA 0.012 nan 4.420 nan 0.000 0.269 252 P C 0.464 177.773 177.300 0.015 0.000 1.217 252 P CA -0.369 62.751 63.100 0.034 0.000 0.783 252 P CB 0.542 32.267 31.700 0.042 0.000 0.898 253 K N 1.428 121.832 120.400 0.006 0.000 2.026 253 K HA -0.164 4.156 4.320 0.000 0.000 0.208 253 K C 1.887 178.500 176.600 0.022 0.000 1.048 253 K CA 2.177 58.466 56.287 0.005 0.000 0.929 253 K CB -0.449 32.049 32.500 -0.003 0.000 0.713 253 K HN 0.543 nan 8.250 nan 0.000 0.439 254 S N 1.664 117.379 115.700 0.024 0.000 2.343 254 S HA -0.214 4.256 4.470 0.000 0.000 0.219 254 S C 2.159 176.782 174.600 0.038 0.000 1.033 254 S CA 1.432 59.650 58.200 0.031 0.000 1.014 254 S CB -1.032 62.183 63.200 0.026 0.000 0.915 254 S HN 0.494 nan 8.310 nan 0.000 0.435 255 I N 1.068 121.656 120.570 0.031 0.000 2.315 255 I HA -0.092 4.078 4.170 0.000 0.000 0.251 255 I C 2.207 178.338 176.117 0.023 0.000 1.125 255 I CA 1.243 62.559 61.300 0.026 0.000 1.392 255 I CB -0.810 37.204 38.000 0.024 0.000 1.065 255 I HN 0.290 nan 8.210 nan 0.000 0.424 256 I N 1.275 121.863 120.570 0.029 0.000 2.361 256 I HA -0.240 3.930 4.170 0.000 0.000 0.251 256 I C 2.073 178.221 176.117 0.052 0.000 1.133 256 I CA 1.244 62.560 61.300 0.026 0.000 1.413 256 I CB -0.797 37.225 38.000 0.036 0.000 1.073 256 I HN 0.356 nan 8.210 nan 0.000 0.424 257 N N 1.002 119.775 118.700 0.123 0.000 2.080 257 N HA -0.192 4.548 4.740 0.000 0.000 0.189 257 N C 1.870 177.452 175.510 0.120 0.000 1.036 257 N CA 1.306 54.517 53.050 0.267 0.000 0.846 257 N CB -0.527 38.084 38.487 0.206 0.000 1.015 257 N HN 0.327 nan 8.380 nan 0.000 0.423 258 Q N 0.508 120.340 119.800 0.054 0.000 2.084 258 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 258 Q C 2.160 178.124 176.000 -0.060 0.000 0.978 258 Q CA 0.644 56.453 55.803 0.011 0.000 0.844 258 Q CB -0.645 28.104 28.738 0.019 0.000 0.898 258 Q HN 0.256 nan 8.270 nan 0.000 0.426 259 V N 0.201 120.070 119.914 -0.076 0.000 2.295 259 V HA -0.209 3.911 4.120 0.000 0.000 0.246 259 V C 1.741 177.710 176.094 -0.208 0.000 1.049 259 V CA 1.566 63.806 62.300 -0.099 0.000 1.024 259 V CB -0.279 31.505 31.823 -0.065 0.000 0.648 259 V HN 0.416 nan 8.190 nan 0.000 0.447 260 L N -0.011 120.985 121.223 -0.379 0.000 2.191 260 L HA -0.111 4.230 4.340 0.000 0.000 0.212 260 L C 2.617 178.996 176.870 -0.817 0.000 1.103 260 L CA 1.619 56.043 54.840 -0.694 0.000 0.769 260 L CB -0.660 40.724 42.059 -1.125 0.000 0.908 260 L HN 0.358 nan 8.230 nan 0.000 0.438 261 S N 0.181 115.512 115.700 -0.616 0.000 2.345 261 S HA -0.199 4.271 4.470 0.000 0.000 0.219 261 S C 1.837 176.346 174.600 -0.152 0.000 1.031 261 S CA 1.470 59.489 58.200 -0.300 0.000 0.984 261 S CB -0.212 62.964 63.200 -0.041 0.000 0.874 261 S HN 0.539 nan 8.310 nan 0.000 0.451 262 Q N 1.547 121.289 119.800 -0.098 0.000 2.226 262 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 262 Q C 1.668 177.673 176.000 0.008 0.000 0.975 262 Q CA 1.983 57.773 55.803 -0.022 0.000 0.866 262 Q CB -1.540 27.195 28.738 -0.005 0.000 0.915 262 Q HN 0.310 nan 8.270 nan 0.000 0.440 263 T N 0.744 115.268 114.554 -0.049 0.000 2.759 263 T HA -0.181 4.169 4.350 0.000 0.000 0.269 263 T C 1.684 176.456 174.700 0.120 0.000 1.042 263 T CA 1.694 63.804 62.100 0.017 0.000 1.140 263 T CB -0.151 68.674 68.868 -0.071 0.000 0.864 263 T HN 0.454 nan 8.240 nan 0.000 0.455 264 Q N 0.265 120.058 119.800 -0.012 0.000 2.049 264 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 264 Q C 2.823 178.989 176.000 0.277 0.000 0.971 264 Q CA 1.554 57.417 55.803 0.099 0.000 0.833 264 Q CB -0.456 28.165 28.738 -0.195 0.000 0.896 264 Q HN 0.594 nan 8.270 nan 0.000 0.434 265 V N -0.608 119.392 119.914 0.143 0.000 2.490 265 V HA -0.231 3.889 4.120 0.000 0.000 0.250 265 V C 1.199 177.391 176.094 0.165 0.000 1.061 265 V CA 2.171 64.553 62.300 0.137 0.000 1.064 265 V CB -0.487 31.378 31.823 0.071 0.000 0.670 265 V HN 0.106 nan 8.190 nan 0.000 0.461 266 D N 0.196 120.719 120.400 0.206 0.000 2.103 266 D HA -0.092 4.548 4.640 0.000 0.000 0.199 266 D C 1.764 178.313 176.300 0.415 0.000 0.978 266 D CA 1.713 55.865 54.000 0.254 0.000 0.829 266 D CB -0.519 40.468 40.800 0.311 0.000 0.981 266 D HN 0.558 nan 8.370 nan 0.000 0.464 267 F N 1.720 121.871 119.950 0.335 0.000 2.120 267 F HA -0.257 4.271 4.527 0.000 0.000 0.300 267 F C 2.102 178.087 175.800 0.307 0.000 1.095 267 F CA 1.715 59.926 58.000 0.351 0.000 1.249 267 F CB -0.251 38.969 39.000 0.367 0.000 0.995 267 F HN -0.048 nan 8.300 nan 0.000 0.480 268 A N 0.578 123.557 122.820 0.266 0.000 1.877 268 A HA -0.219 4.101 4.320 0.000 0.000 0.216 268 A C 2.073 179.640 177.584 -0.029 0.000 1.186 268 A CA 1.907 53.997 52.037 0.088 0.000 0.620 268 A CB -0.971 18.129 19.000 0.166 0.000 0.822 268 A HN 0.528 nan 8.150 nan 0.000 0.443 269 N N -0.029 118.659 118.700 -0.019 0.000 2.013 269 N HA -0.169 4.571 4.740 0.000 0.000 0.195 269 N C 1.517 176.940 175.510 -0.145 0.000 1.051 269 N CA 2.069 55.044 53.050 -0.126 0.000 0.851 269 N CB -0.990 37.357 38.487 -0.233 0.000 1.044 269 N HN 0.749 nan 8.380 nan 0.000 0.422 270 H N 0.032 119.121 119.070 0.033 0.000 2.387 270 H HA -0.045 4.511 4.556 0.000 0.000 0.299 270 H C 1.910 177.247 175.328 0.016 0.000 1.099 270 H CA 0.900 57.012 56.048 0.107 0.000 1.315 270 H CB -0.212 29.692 29.762 0.237 0.000 1.380 270 H HN 0.069 nan 8.280 nan 0.000 0.513 271 L N 1.169 122.354 121.223 -0.062 0.000 2.017 271 L HA -0.161 4.179 4.340 0.000 0.000 0.208 271 L C 2.051 178.699 176.870 -0.369 0.000 1.073 271 L CA 1.667 56.235 54.840 -0.454 0.000 0.745 271 L CB -0.393 41.320 42.059 -0.576 0.000 0.894 271 L HN 0.073 nan 8.230 nan 0.000 0.432 272 R N -0.437 119.934 120.500 -0.215 0.000 2.096 272 R HA -0.208 4.132 4.340 0.000 0.000 0.235 272 R C 2.373 178.582 176.300 -0.152 0.000 1.127 272 R CA 1.736 57.739 56.100 -0.162 0.000 0.968 272 R CB -0.391 29.846 30.300 -0.104 0.000 0.861 272 R HN 0.404 nan 8.270 nan 0.000 0.440 273 K N 0.907 121.233 120.400 -0.122 0.000 2.057 273 K HA -0.206 4.114 4.320 0.000 0.000 0.206 273 K C 2.218 178.748 176.600 -0.116 0.000 1.050 273 K CA 1.460 57.698 56.287 -0.082 0.000 0.935 273 K CB -0.013 32.474 32.500 -0.021 0.000 0.715 273 K HN -0.111 nan 8.250 nan 0.000 0.439 274 R N 1.371 121.749 120.500 -0.204 0.000 2.091 274 R HA -0.091 4.249 4.340 0.000 0.000 0.238 274 R C 1.917 178.034 176.300 -0.305 0.000 1.136 274 R CA 1.640 57.542 56.100 -0.329 0.000 0.959 274 R CB -0.929 28.862 30.300 -0.849 0.000 0.856 274 R HN 0.307 nan 8.270 nan 0.000 0.437 275 L N -0.020 121.018 121.223 -0.309 0.000 2.351 275 L HA -0.110 4.230 4.340 0.000 0.000 0.220 275 L C 0.625 177.407 176.870 -0.147 0.000 1.127 275 L CA 0.896 55.600 54.840 -0.227 0.000 0.786 275 L CB -0.456 41.485 42.059 -0.198 0.000 0.914 275 L HN 0.267 nan 8.230 nan 0.000 0.443 276 E N 0.000 120.125 120.200 -0.125 0.000 2.725 276 E HA 0.000 4.350 4.350 0.000 0.000 0.291 276 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 276 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440