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_B DATA FIRST_RESID 64 DATA SEQUENCE SMTLYSDQEL AYLQQGEEAM QKALGILSNQ EGWKKESQQD NGDKVMSKVV DATA SEQUENCE PDVGKVFRLE VVVDQPMERL YEELVERMEA MGEWNPNVKE IKVLQKIGKD DATA SEQUENCE TFITHELAAX XXXXLVGPRD FVSVRCAKRR GSTCVLAGMA TDFGNMPEQK DATA SEQUENCE GVIRAEHGPT 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 0.000 174.612 174.600 0.020 0.000 1.055 64 S CA 0.000 58.209 58.200 0.015 0.000 1.107 64 S CB 0.000 63.206 63.200 0.011 0.000 0.593 65 M N 3.109 122.720 119.600 0.018 0.000 2.219 65 M HA 0.578 5.058 4.480 -0.000 0.000 0.353 65 M C -0.147 176.157 176.300 0.007 0.000 1.304 65 M CA 0.242 55.557 55.300 0.025 0.000 1.115 65 M CB 0.805 33.420 32.600 0.026 0.000 1.664 65 M HN 0.572 nan 8.290 nan 0.000 0.459 66 T N 3.061 117.621 114.554 0.010 0.000 2.908 66 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 66 T C -0.611 174.027 174.700 -0.102 0.000 1.034 66 T CA -1.024 61.028 62.100 -0.079 0.000 1.010 66 T CB 1.408 70.195 68.868 -0.135 0.000 1.068 66 T HN 0.778 nan 8.240 nan 0.000 0.481 67 L N 1.860 122.954 121.223 -0.214 0.000 2.334 67 L HA 0.624 4.963 4.340 -0.000 0.000 0.273 67 L C -1.199 175.483 176.870 -0.314 0.000 1.013 67 L CA -1.290 53.475 54.840 -0.125 0.000 0.816 67 L CB 1.629 43.658 42.059 -0.050 0.000 1.278 67 L HN 0.709 nan 8.230 nan 0.000 0.431 68 Y N -0.242 120.079 120.300 0.034 0.000 2.391 68 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 68 Y C 0.514 176.436 175.900 0.038 0.000 0.965 68 Y CA -0.811 57.315 58.100 0.043 0.000 1.067 68 Y CB 2.268 40.757 38.460 0.049 0.000 1.199 68 Y HN 0.612 nan 8.280 nan 0.000 0.450 69 S N 0.277 116.081 115.700 0.174 0.000 2.573 69 S HA 0.001 4.471 4.470 -0.000 0.000 0.277 69 S C 0.479 175.148 174.600 0.115 0.000 1.346 69 S CA -0.436 57.834 58.200 0.116 0.000 1.034 69 S CB 0.812 64.068 63.200 0.095 0.000 0.879 69 S HN 0.698 nan 8.310 nan 0.000 0.528 70 D N 0.809 121.247 120.400 0.063 0.000 2.182 70 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 70 D C 1.911 178.211 176.300 0.001 0.000 0.986 70 D CA 1.501 55.519 54.000 0.030 0.000 0.847 70 D CB -0.351 40.454 40.800 0.008 0.000 0.942 70 D HN 0.757 nan 8.370 nan 0.000 0.467 71 Q N 1.014 120.817 119.800 0.005 0.000 2.084 71 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 71 Q C 1.684 177.676 176.000 -0.013 0.000 0.978 71 Q CA 1.546 57.316 55.803 -0.054 0.000 0.844 71 Q CB -0.084 28.662 28.738 0.013 0.000 0.898 71 Q HN 0.352 nan 8.270 nan 0.000 0.426 72 E N -0.113 120.183 120.200 0.161 0.000 2.007 72 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 72 E C 2.085 178.773 176.600 0.148 0.000 0.999 72 E CA 1.428 57.995 56.400 0.277 0.000 0.811 72 E CB -0.331 29.575 29.700 0.344 0.000 0.762 72 E HN 0.331 nan 8.360 nan 0.000 0.450 73 L N 0.944 122.210 121.223 0.071 0.000 2.103 73 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 73 L C 2.566 179.419 176.870 -0.029 0.000 1.080 73 L CA 1.165 55.997 54.840 -0.014 0.000 0.764 73 L CB -0.673 41.384 42.059 -0.003 0.000 0.890 73 L HN 0.189 nan 8.230 nan 0.000 0.435 74 A N -0.449 122.330 122.820 -0.068 0.000 1.851 74 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 74 A C 2.046 179.569 177.584 -0.101 0.000 1.195 74 A CA 1.839 53.792 52.037 -0.141 0.000 0.622 74 A CB -1.011 17.820 19.000 -0.283 0.000 0.831 74 A HN 0.352 nan 8.150 nan 0.000 0.444 75 Y N -0.405 119.911 120.300 0.027 0.000 2.165 75 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 75 Y C 2.223 178.111 175.900 -0.020 0.000 1.155 75 Y CA 1.203 59.314 58.100 0.019 0.000 1.164 75 Y CB -0.855 37.637 38.460 0.054 0.000 0.978 75 Y HN 0.183 nan 8.280 nan 0.000 0.513 76 L N -0.014 121.279 121.223 0.115 0.000 1.990 76 L HA -0.278 4.061 4.340 -0.000 0.000 0.213 76 L C 2.446 179.311 176.870 -0.009 0.000 1.072 76 L CA 1.756 56.601 54.840 0.007 0.000 0.755 76 L CB -1.336 40.672 42.059 -0.085 0.000 0.889 76 L HN 0.276 nan 8.230 nan 0.000 0.432 77 Q N -0.848 118.945 119.800 -0.012 0.000 2.002 77 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 77 Q C 2.233 178.232 176.000 -0.001 0.000 0.988 77 Q CA 2.033 57.827 55.803 -0.015 0.000 0.843 77 Q CB -0.272 28.453 28.738 -0.020 0.000 0.908 77 Q HN 0.623 nan 8.270 nan 0.000 0.420 78 Q N -0.577 119.232 119.800 0.016 0.000 2.152 78 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 78 Q C 2.066 178.073 176.000 0.010 0.000 0.985 78 Q CA 1.249 57.068 55.803 0.027 0.000 0.863 78 Q CB -0.405 28.376 28.738 0.071 0.000 0.904 78 Q HN 0.489 nan 8.270 nan 0.000 0.422 79 G N 0.821 109.622 108.800 0.002 0.000 2.448 79 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 79 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 79 G C 1.071 175.949 174.900 -0.037 0.000 1.127 79 G CA 0.684 45.758 45.100 -0.042 0.000 0.766 79 G HN 0.355 nan 8.290 nan 0.000 0.552 80 E N -0.285 119.903 120.200 -0.020 0.000 2.340 80 E HA 0.049 4.399 4.350 -0.000 0.000 0.198 80 E C 2.194 178.791 176.600 -0.005 0.000 0.961 80 E CA -0.058 56.334 56.400 -0.013 0.000 0.905 80 E CB 0.190 29.882 29.700 -0.013 0.000 0.884 80 E HN 0.488 nan 8.360 nan 0.000 0.491 81 E N 1.321 121.519 120.200 -0.003 0.000 2.077 81 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 81 E C 2.085 178.689 176.600 0.005 0.000 0.989 81 E CA 1.021 57.423 56.400 0.003 0.000 0.800 81 E CB -0.072 29.631 29.700 0.005 0.000 0.746 81 E HN 0.159 nan 8.360 nan 0.000 0.452 82 A N 0.955 123.776 122.820 0.001 0.000 1.969 82 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 82 A C 2.070 179.656 177.584 0.002 0.000 1.169 82 A CA 1.130 53.168 52.037 0.000 0.000 0.635 82 A CB -0.326 18.665 19.000 -0.015 0.000 0.810 82 A HN 0.189 nan 8.150 nan 0.000 0.445 83 M N -1.086 118.513 119.600 -0.002 0.000 2.115 83 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 83 M C 2.410 178.720 176.300 0.018 0.000 1.079 83 M CA 1.598 56.902 55.300 0.006 0.000 1.143 83 M CB -0.221 32.380 32.600 0.002 0.000 1.332 83 M HN 0.465 nan 8.290 nan 0.000 0.421 84 Q N -0.040 119.769 119.800 0.015 0.000 2.112 84 Q HA -0.224 4.115 4.340 -0.000 0.000 0.206 84 Q C 2.044 178.058 176.000 0.024 0.000 0.987 84 Q CA 1.275 57.089 55.803 0.019 0.000 0.858 84 Q CB -0.151 28.595 28.738 0.014 0.000 0.905 84 Q HN 0.286 nan 8.270 nan 0.000 0.420 85 K N 0.107 120.520 120.400 0.022 0.000 2.155 85 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 85 K C 1.799 178.421 176.600 0.037 0.000 1.052 85 K CA 1.034 57.337 56.287 0.026 0.000 0.948 85 K CB -0.134 32.379 32.500 0.022 0.000 0.728 85 K HN 0.175 nan 8.250 nan 0.000 0.448 86 A N 0.711 123.553 122.820 0.037 0.000 1.930 86 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 86 A C 2.254 179.874 177.584 0.059 0.000 1.176 86 A CA 0.770 52.834 52.037 0.046 0.000 0.632 86 A CB -0.394 18.631 19.000 0.041 0.000 0.819 86 A HN 0.200 nan 8.150 nan 0.000 0.445 87 L N -0.554 120.701 121.223 0.053 0.000 2.056 87 L HA -0.092 4.247 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 1.058 55.934 54.840 0.061 0.000 0.749 87 L CB -0.753 41.335 42.059 0.049 0.000 0.901 87 L HN 0.465 nan 8.230 nan 0.000 0.433 88 G N 0.161 108.995 108.800 0.057 0.000 2.470 88 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.220 88 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.220 88 G C 1.540 176.487 174.900 0.078 0.000 1.121 88 G CA 0.480 45.612 45.100 0.054 0.000 0.766 88 G HN 0.351 nan 8.290 nan 0.000 0.553 89 I N 0.004 120.637 120.570 0.105 0.000 2.876 89 I HA 0.070 4.239 4.170 -0.000 0.000 0.264 89 I C 2.216 178.516 176.117 0.305 0.000 1.204 89 I CA 0.334 61.735 61.300 0.169 0.000 1.485 89 I CB 0.044 38.127 38.000 0.139 0.000 1.103 89 I HN 0.136 nan 8.210 nan 0.000 0.446 90 L N -0.797 120.567 121.223 0.235 0.000 2.298 90 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 90 L C 2.589 179.614 176.870 0.259 0.000 1.084 90 L CA 0.486 55.513 54.840 0.312 0.000 0.816 90 L CB -0.449 41.708 42.059 0.163 0.000 0.967 90 L HN 0.132 nan 8.230 nan 0.000 0.460 91 S N 0.585 116.367 115.700 0.137 0.000 2.382 91 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 91 S C 1.322 175.931 174.600 0.015 0.000 1.027 91 S CA 0.871 59.111 58.200 0.067 0.000 0.991 91 S CB -0.355 62.869 63.200 0.040 0.000 0.823 91 S HN 0.365 nan 8.310 nan 0.000 0.469 92 N N 1.878 120.579 118.700 0.001 0.000 2.744 92 N HA 0.043 4.783 4.740 -0.000 0.000 0.290 92 N C 0.769 176.041 175.510 -0.397 0.000 1.206 92 N CA 0.061 53.029 53.050 -0.137 0.000 1.119 92 N CB 0.439 38.860 38.487 -0.110 0.000 1.449 92 N HN 0.439 nan 8.380 nan 0.000 0.514 93 Q N 1.917 121.500 119.800 -0.361 0.000 1.857 93 Q HA -0.089 4.251 4.340 -0.000 0.000 0.237 93 Q C -0.334 175.013 176.000 -1.089 0.000 1.004 93 Q CA 1.662 57.130 55.803 -0.560 0.000 0.881 93 Q CB -0.074 28.544 28.738 -0.199 0.000 0.946 93 Q HN 0.583 nan 8.270 nan 0.000 0.421 94 E N -1.687 118.165 120.200 -0.580 0.000 2.360 94 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 94 E C 0.107 176.386 176.600 -0.535 0.000 1.022 94 E CA 0.558 56.674 56.400 -0.474 0.000 0.887 94 E CB 0.741 30.301 29.700 -0.233 0.000 0.990 94 E HN 0.630 nan 8.360 nan 0.000 0.426 95 G N 2.456 110.986 108.800 -0.451 0.000 2.935 95 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 95 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 95 G C -0.646 174.134 174.900 -0.200 0.000 0.984 95 G CA -0.831 44.071 45.100 -0.331 0.000 0.790 95 G HN 0.366 nan 8.290 nan 0.000 0.538 96 W N 2.052 123.328 121.300 -0.040 0.000 2.261 96 W HA 0.744 5.404 4.660 -0.000 0.000 0.323 96 W C 0.455 176.946 176.519 -0.047 0.000 1.243 96 W CA -0.603 56.711 57.345 -0.052 0.000 1.210 96 W CB 0.849 30.280 29.460 -0.049 0.000 1.149 96 W HN -0.061 nan 8.180 nan 0.000 0.562 97 K N 1.350 121.851 120.400 0.169 0.000 2.583 97 K HA 0.311 4.631 4.320 -0.000 0.000 0.266 97 K C -0.263 176.383 176.600 0.075 0.000 1.037 97 K CA -0.412 55.923 56.287 0.080 0.000 0.996 97 K CB 0.368 32.883 32.500 0.026 0.000 1.307 97 K HN 0.208 nan 8.250 nan 0.000 0.502 98 K N 0.554 120.978 120.400 0.041 0.000 2.427 98 K HA 0.187 4.507 4.320 -0.000 0.000 0.252 98 K C -0.374 176.241 176.600 0.024 0.000 0.931 98 K CA -0.259 56.048 56.287 0.034 0.000 0.793 98 K CB 1.246 33.771 32.500 0.040 0.000 1.211 98 K HN 0.377 nan 8.250 nan 0.000 0.426 99 E N 0.580 120.797 120.200 0.029 0.000 2.364 99 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 99 E C -0.252 176.378 176.600 0.049 0.000 0.888 99 E CA 0.262 56.692 56.400 0.049 0.000 0.989 99 E CB 1.288 31.045 29.700 0.096 0.000 0.985 99 E HN 0.468 nan 8.360 nan 0.000 0.499 100 S N -0.134 115.591 115.700 0.042 0.000 2.588 100 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 100 S C -2.016 172.602 174.600 0.031 0.000 1.157 100 S CA -0.568 57.654 58.200 0.036 0.000 0.824 100 S CB 1.645 64.868 63.200 0.038 0.000 1.126 100 S HN -0.018 nan 8.310 nan 0.000 0.464 101 Q N 2.498 122.315 119.800 0.028 0.000 2.406 101 Q HA 0.412 4.751 4.340 -0.000 0.000 0.244 101 Q C -1.551 174.464 176.000 0.024 0.000 0.884 101 Q CA -0.448 55.371 55.803 0.027 0.000 0.813 101 Q CB 1.126 29.880 28.738 0.025 0.000 1.368 101 Q HN 0.593 nan 8.270 nan 0.000 0.439 102 Q N 1.754 121.570 119.800 0.025 0.000 2.249 102 Q HA 0.250 4.589 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 -0.324 55.492 55.803 0.022 0.000 0.930 102 Q CB 0.897 29.650 28.738 0.025 0.000 1.193 102 Q HN 0.627 nan 8.270 nan 0.000 0.508 103 D N 0.377 120.785 120.400 0.014 0.000 2.264 103 D HA -0.107 4.532 4.640 -0.000 0.000 0.208 103 D C 0.591 176.897 176.300 0.011 0.000 0.966 103 D CA 0.928 54.934 54.000 0.011 0.000 0.864 103 D CB 0.088 40.893 40.800 0.007 0.000 0.933 103 D HN 0.397 nan 8.370 nan 0.000 0.499 104 N N -0.453 118.254 118.700 0.012 0.000 2.398 104 N HA 0.193 4.933 4.740 -0.000 0.000 0.188 104 N C 1.178 176.698 175.510 0.018 0.000 1.122 104 N CA 0.717 53.774 53.050 0.012 0.000 0.866 104 N CB 0.768 39.261 38.487 0.009 0.000 0.970 104 N HN 0.184 nan 8.380 nan 0.000 0.462 105 G N 0.157 108.970 108.800 0.021 0.000 2.141 105 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.242 105 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.242 105 G C -0.839 174.080 174.900 0.031 0.000 0.982 105 G CA -0.245 44.870 45.100 0.025 0.000 0.662 105 G HN 0.261 nan 8.290 nan 0.000 0.527 106 D N 0.853 121.272 120.400 0.033 0.000 2.350 106 D HA 0.555 5.195 4.640 -0.000 0.000 0.249 106 D C 0.666 176.989 176.300 0.038 0.000 1.119 106 D CA 0.529 54.554 54.000 0.042 0.000 0.886 106 D CB 0.977 41.806 40.800 0.049 0.000 1.195 106 D HN 0.457 nan 8.370 nan 0.000 0.437 107 K N 0.283 120.705 120.400 0.037 0.000 2.435 107 K HA 0.689 5.008 4.320 -0.000 0.000 0.251 107 K C -1.225 175.382 176.600 0.012 0.000 0.954 107 K CA -0.992 55.310 56.287 0.025 0.000 0.820 107 K CB 2.667 35.180 32.500 0.021 0.000 1.292 107 K HN 0.040 nan 8.250 nan 0.000 0.436 108 V N 3.582 123.500 119.914 0.007 0.000 2.445 108 V HA 0.285 4.405 4.120 -0.000 0.000 0.283 108 V C -0.724 175.355 176.094 -0.025 0.000 1.014 108 V CA -0.800 61.498 62.300 -0.004 0.000 0.852 108 V CB 1.152 32.998 31.823 0.039 0.000 1.021 108 V HN 0.711 nan 8.190 nan 0.000 0.435 109 M N 2.439 121.970 119.600 -0.115 0.000 2.283 109 M HA 0.629 5.109 4.480 -0.000 0.000 0.314 109 M C 0.226 176.393 176.300 -0.222 0.000 1.153 109 M CA 0.160 55.370 55.300 -0.149 0.000 1.084 109 M CB 1.486 33.926 32.600 -0.266 0.000 1.468 109 M HN 0.536 nan 8.290 nan 0.000 0.474 110 S N 0.409 116.008 115.700 -0.168 0.000 2.595 110 S HA 0.782 5.252 4.470 -0.000 0.000 0.281 110 S C -1.002 173.563 174.600 -0.059 0.000 1.117 110 S CA -0.919 57.118 58.200 -0.271 0.000 0.873 110 S CB 3.179 66.159 63.200 -0.366 0.000 1.108 110 S HN 0.585 nan 8.310 nan 0.000 0.477 111 K N 0.876 121.221 120.400 -0.092 0.000 2.589 111 K HA 0.387 4.707 4.320 -0.000 0.000 0.265 111 K C -2.075 174.507 176.600 -0.029 0.000 0.935 111 K CA -0.472 55.849 56.287 0.056 0.000 0.850 111 K CB 1.355 34.062 32.500 0.345 0.000 1.372 111 K HN 0.407 nan 8.250 nan 0.000 0.420 112 V N 3.990 123.892 119.914 -0.019 0.000 2.284 112 V HA 0.179 4.298 4.120 -0.000 0.000 0.260 112 V C -0.072 176.017 176.094 -0.009 0.000 1.084 112 V CA -0.728 61.553 62.300 -0.031 0.000 0.894 112 V CB 0.853 32.657 31.823 -0.033 0.000 1.119 112 V HN 0.450 nan 8.190 nan 0.000 0.484 113 V N 8.548 128.461 119.914 -0.002 0.000 2.555 113 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 113 V C -0.927 175.167 176.094 -0.001 0.000 1.044 113 V CA -0.880 61.425 62.300 0.009 0.000 1.026 113 V CB 1.294 33.130 31.823 0.021 0.000 0.981 113 V HN 0.636 nan 8.190 nan 0.000 0.480 114 P HA -0.143 nan 4.420 nan 0.000 0.214 114 P C 1.023 178.322 177.300 -0.002 0.000 1.163 114 P CA 1.291 64.388 63.100 -0.004 0.000 0.889 114 P CB 0.228 31.924 31.700 -0.005 0.000 0.790 115 D N -1.030 119.371 120.400 0.002 0.000 2.078 115 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 115 D C 1.897 178.199 176.300 0.003 0.000 0.990 115 D CA 1.191 55.193 54.000 0.003 0.000 0.827 115 D CB -0.999 39.806 40.800 0.007 0.000 0.975 115 D HN 0.003 nan 8.370 nan 0.000 0.451 116 V N -0.822 119.095 119.914 0.005 0.000 2.504 116 V HA 0.492 4.612 4.120 -0.000 0.000 0.215 116 V C 1.454 177.546 176.094 -0.004 0.000 1.123 116 V CA 1.295 63.597 62.300 0.003 0.000 1.143 116 V CB -0.528 31.299 31.823 0.008 0.000 0.743 116 V HN 0.437 nan 8.190 nan 0.000 0.494 117 G N -0.853 107.941 108.800 -0.010 0.000 2.498 117 G HA2 0.198 4.158 3.960 -0.000 0.000 0.181 117 G HA3 0.198 4.158 3.960 -0.000 0.000 0.181 117 G C -1.145 173.729 174.900 -0.044 0.000 1.169 117 G CA -0.410 44.678 45.100 -0.021 0.000 0.992 117 G HN 0.273 nan 8.290 nan 0.000 0.490 118 K N 0.880 121.240 120.400 -0.067 0.000 2.349 118 K HA 0.500 4.819 4.320 -0.000 0.000 0.289 118 K C 0.249 176.722 176.600 -0.210 0.000 1.064 118 K CA -0.280 55.914 56.287 -0.155 0.000 0.947 118 K CB 0.497 32.894 32.500 -0.172 0.000 1.007 118 K HN 0.739 nan 8.250 nan 0.000 0.478 119 V N 1.363 121.112 119.914 -0.275 0.000 2.994 119 V HA 0.675 4.795 4.120 -0.000 0.000 0.318 119 V C -0.932 174.858 176.094 -0.506 0.000 1.085 119 V CA -0.985 61.175 62.300 -0.232 0.000 0.998 119 V CB 1.197 32.955 31.823 -0.107 0.000 1.063 119 V HN 0.519 nan 8.190 nan 0.000 0.447 120 F N 1.122 120.934 119.950 -0.230 0.000 2.493 120 F HA 0.711 5.238 4.527 -0.000 0.000 0.329 120 F C 0.305 175.877 175.800 -0.381 0.000 1.126 120 F CA -0.597 57.229 58.000 -0.289 0.000 0.937 120 F CB 1.927 40.742 39.000 -0.308 0.000 1.146 120 F HN 0.510 nan 8.300 nan 0.000 0.442 121 R N 4.192 124.535 120.500 -0.260 0.000 2.337 121 R HA 0.473 4.813 4.340 -0.000 0.000 0.319 121 R C -1.391 174.772 176.300 -0.229 0.000 0.954 121 R CA -0.601 55.289 56.100 -0.350 0.000 0.840 121 R CB 0.958 30.855 30.300 -0.673 0.000 1.164 121 R HN 0.806 nan 8.270 nan 0.000 0.472 122 L N 4.237 125.372 121.223 -0.147 0.000 2.281 122 L HA 0.263 4.603 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 -0.224 54.606 54.840 -0.016 0.000 0.817 122 L CB 0.857 42.978 42.059 0.105 0.000 1.168 122 L HN 0.569 nan 8.230 nan 0.000 0.434 123 E N 5.437 125.650 120.200 0.021 0.000 2.063 123 E HA 0.373 4.723 4.350 -0.000 0.000 0.265 123 E C -1.101 175.539 176.600 0.066 0.000 0.919 123 E CA -0.196 56.224 56.400 0.034 0.000 0.756 123 E CB 1.955 31.658 29.700 0.005 0.000 1.120 123 E HN 0.264 nan 8.360 nan 0.000 0.414 124 V N 2.686 122.656 119.914 0.093 0.000 2.760 124 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 124 V C -0.718 175.425 176.094 0.081 0.000 1.077 124 V CA -0.941 61.414 62.300 0.091 0.000 0.910 124 V CB 2.806 34.703 31.823 0.123 0.000 1.008 124 V HN 0.387 nan 8.190 nan 0.000 0.424 125 V N 5.821 125.770 119.914 0.059 0.000 2.628 125 V HA 0.819 4.939 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 -0.280 62.050 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 0.728 nan 8.190 nan 0.000 0.436 126 V N 4.787 124.714 119.914 0.021 0.000 2.769 126 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 126 V C 0.037 176.126 176.094 -0.008 0.000 1.061 126 V CA -0.535 61.763 62.300 -0.003 0.000 0.931 126 V CB 2.270 34.080 31.823 -0.022 0.000 1.010 126 V HN 0.972 nan 8.190 nan 0.000 0.433 127 D N 4.606 124.994 120.400 -0.019 0.000 2.856 127 D HA 0.193 4.833 4.640 -0.000 0.000 0.242 127 D C -0.070 176.213 176.300 -0.028 0.000 1.226 127 D CA 0.346 54.334 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 4.711 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 2.367 31.069 28.738 -0.059 0.000 1.405 128 Q HN -0.090 nan 8.270 nan 0.000 0.419 129 P HA -0.022 nan 4.420 nan 0.000 0.266 129 P C 0.597 177.888 177.300 -0.016 0.000 1.186 129 P CA 0.411 63.496 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 2.405 121.997 119.600 -0.012 0.000 2.077 130 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 130 M C 1.715 178.032 176.300 0.028 0.000 1.070 130 M CA 1.933 57.236 55.300 0.005 0.000 1.125 130 M CB -0.416 32.177 32.600 -0.011 0.000 1.339 130 M HN 0.192 nan 8.290 nan 0.000 0.409 131 E N 0.431 120.633 120.200 0.003 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 1.286 57.695 56.400 0.015 0.000 0.810 131 E CB -0.090 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 -0.387 120.127 120.500 0.023 0.000 2.073 132 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 132 R C 2.187 178.488 176.300 0.002 0.000 1.134 132 R CA 0.923 57.025 56.100 0.003 0.000 0.952 132 R CB -0.712 29.568 30.300 -0.034 0.000 0.850 132 R HN 0.242 nan 8.270 nan 0.000 0.433 133 L N -0.240 120.986 121.223 0.004 0.000 2.079 133 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 133 L C 2.214 179.111 176.870 0.044 0.000 1.081 133 L CA 1.506 56.340 54.840 -0.008 0.000 0.752 133 L CB -0.988 41.075 42.059 0.007 0.000 0.896 133 L HN 0.169 nan 8.230 nan 0.000 0.433 134 Y N 1.271 121.559 120.300 -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 -0.004 0.000 1.135 134 Y CA 2.303 60.401 58.100 -0.003 0.000 1.106 134 Y CB -0.403 38.055 38.460 -0.004 0.000 0.976 134 Y HN 0.454 nan 8.280 nan 0.000 0.483 135 E N -0.775 119.531 120.200 0.177 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 -0.030 0.000 0.991 135 E CA 1.601 58.037 56.400 0.059 0.000 0.810 135 E CB -0.429 29.331 29.700 0.100 0.000 0.742 135 E HN 0.492 nan 8.360 nan 0.000 0.466 136 E N 0.008 120.189 120.200 -0.032 0.000 2.285 136 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 136 E C 1.708 178.325 176.600 0.027 0.000 0.997 136 E CA 0.406 56.778 56.400 -0.047 0.000 0.845 136 E CB 0.207 29.812 29.700 -0.159 0.000 0.782 136 E HN 0.284 nan 8.360 nan 0.000 0.491 137 L N -0.788 120.427 121.223 -0.014 0.000 2.470 137 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 137 L C 1.908 178.744 176.870 -0.056 0.000 1.071 137 L CA 0.495 55.360 54.840 0.042 0.000 0.850 137 L CB 0.529 42.601 42.059 0.021 0.000 1.040 137 L HN -0.011 nan 8.230 nan 0.000 0.475 138 V N -4.987 114.801 119.914 -0.210 0.000 3.054 138 V HA 0.176 4.295 4.120 -0.000 0.000 0.227 138 V C 1.889 177.831 176.094 -0.253 0.000 1.252 138 V CA 0.473 62.615 62.300 -0.263 0.000 1.279 138 V CB -0.519 31.037 31.823 -0.445 0.000 1.118 138 V HN 0.230 nan 8.190 nan 0.000 0.504 139 E N 1.240 121.279 120.200 -0.268 0.000 2.209 139 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 139 E C 1.541 178.080 176.600 -0.101 0.000 0.993 139 E CA 1.431 57.741 56.400 -0.150 0.000 0.819 139 E CB 0.085 29.760 29.700 -0.042 0.000 0.745 139 E HN 0.661 nan 8.360 nan 0.000 0.477 140 R N -0.352 120.107 120.500 -0.069 0.000 2.690 140 R HA 0.190 4.530 4.340 -0.000 0.000 0.419 140 R C 1.530 177.843 176.300 0.022 0.000 1.090 140 R CA -0.020 56.071 56.100 -0.015 0.000 1.064 140 R CB 0.217 30.528 30.300 0.018 0.000 1.391 140 R HN 0.265 nan 8.270 nan 0.000 0.586 141 M N -1.139 118.445 119.600 -0.027 0.000 2.296 141 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 141 M C 1.120 177.403 176.300 -0.028 0.000 1.064 141 M CA 1.628 56.925 55.300 -0.005 0.000 1.109 141 M CB -0.071 32.502 32.600 -0.045 0.000 1.396 141 M HN 0.021 nan 8.290 nan 0.000 0.430 142 E N 1.233 121.405 120.200 -0.046 0.000 2.209 142 E HA -0.126 4.223 4.350 -0.000 0.000 0.196 142 E C 1.734 178.313 176.600 -0.035 0.000 0.993 142 E CA 1.300 57.673 56.400 -0.046 0.000 0.819 142 E CB -0.065 29.605 29.700 -0.050 0.000 0.745 142 E HN 0.752 nan 8.360 nan 0.000 0.477 143 A N 0.860 123.678 122.820 -0.004 0.000 2.387 143 A HA 0.103 4.423 4.320 -0.000 0.000 0.234 143 A C 1.824 179.410 177.584 0.004 0.000 1.253 143 A CA -0.261 51.783 52.037 0.012 0.000 0.894 143 A CB -0.389 18.642 19.000 0.053 0.000 0.963 143 A HN 0.281 nan 8.150 nan 0.000 0.508 144 M N -1.377 118.192 119.600 -0.053 0.000 2.632 144 M HA 0.102 4.581 4.480 -0.000 0.000 0.256 144 M C 1.419 177.256 176.300 -0.772 0.000 1.080 144 M CA 1.540 56.618 55.300 -0.371 0.000 1.084 144 M CB -0.321 32.164 32.600 -0.192 0.000 1.439 144 M HN 0.148 nan 8.290 nan 0.000 0.509 145 G N 0.752 109.325 108.800 -0.378 0.000 2.679 145 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.212 145 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.212 145 G C 1.180 175.917 174.900 -0.272 0.000 1.137 145 G CA 0.335 45.245 45.100 -0.315 0.000 0.787 145 G HN 0.658 nan 8.290 nan 0.000 0.534 146 E N 0.186 120.245 120.200 -0.235 0.000 2.014 146 E HA -0.046 4.304 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 0.899 57.251 56.400 -0.079 0.000 0.807 146 E CB -0.243 29.493 29.700 0.059 0.000 0.770 146 E HN 0.744 nan 8.360 nan 0.000 0.451 147 W N 1.016 122.292 121.300 -0.040 0.000 3.434 147 W HA 0.287 4.947 4.660 -0.001 0.000 0.297 147 W C 0.058 176.523 176.519 -0.090 0.000 1.295 147 W CA -0.364 56.958 57.345 -0.038 0.000 1.731 147 W CB -0.355 29.088 29.460 -0.029 0.000 1.070 147 W HN -0.123 nan 8.180 nan 0.000 0.726 148 N N 1.670 120.084 118.700 -0.477 0.000 2.519 148 N HA 0.243 4.983 4.740 -0.000 0.000 0.286 148 N C -2.223 173.045 175.510 -0.403 0.000 1.079 148 N CA -2.094 50.613 53.050 -0.571 0.000 0.878 148 N CB 2.254 40.276 38.487 -0.776 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 -0.151 0.000 1.150 149 P CA 0.836 63.807 63.100 -0.216 0.000 0.814 149 P CB 0.462 32.061 31.700 -0.168 0.000 0.787 150 N N -0.480 118.125 118.700 -0.158 0.000 2.519 150 N HA -0.035 4.704 4.740 -0.000 0.000 0.186 150 N C 0.385 175.865 175.510 -0.050 0.000 1.062 150 N CA 0.623 53.639 53.050 -0.058 0.000 0.910 150 N CB -0.479 38.010 38.487 0.003 0.000 0.958 150 N HN 0.175 nan 8.380 nan 0.000 0.445 151 V N -2.806 117.041 119.914 -0.111 0.000 2.656 151 V HA 0.452 4.572 4.120 -0.000 0.000 0.307 151 V C 0.810 176.838 176.094 -0.110 0.000 1.051 151 V CA -1.004 61.239 62.300 -0.096 0.000 0.893 151 V CB 2.631 34.373 31.823 -0.135 0.000 0.999 151 V HN -0.193 nan 8.190 nan 0.000 0.426 152 K N 2.202 122.559 120.400 -0.072 0.000 2.190 152 K HA 0.350 4.670 4.320 -0.000 0.000 0.202 152 K C 0.518 177.081 176.600 -0.060 0.000 1.045 152 K CA 0.766 57.016 56.287 -0.062 0.000 0.976 152 K CB 0.407 32.885 32.500 -0.037 0.000 0.849 152 K HN 0.911 nan 8.250 nan 0.000 0.468 153 E N 0.343 120.512 120.200 -0.052 0.000 2.347 153 E HA 0.241 4.591 4.350 -0.000 0.000 0.285 153 E C -1.808 174.770 176.600 -0.037 0.000 0.925 153 E CA -0.586 55.792 56.400 -0.037 0.000 0.779 153 E CB 1.311 31.012 29.700 0.001 0.000 1.233 153 E HN 0.049 nan 8.360 nan 0.000 0.414 154 I N 3.981 124.525 120.570 -0.042 0.000 2.410 154 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 154 I C -0.561 175.550 176.117 -0.010 0.000 1.009 154 I CA -0.566 60.712 61.300 -0.036 0.000 1.111 154 I CB 1.489 39.450 38.000 -0.065 0.000 1.262 154 I HN 0.177 nan 8.210 nan 0.000 0.443 155 K N 5.269 125.685 120.400 0.028 0.000 2.376 155 K HA 0.512 4.831 4.320 -0.000 0.000 0.257 155 K C -1.037 175.565 176.600 0.002 0.000 0.939 155 K CA -0.802 55.498 56.287 0.021 0.000 0.809 155 K CB 2.566 35.095 32.500 0.048 0.000 1.121 155 K HN 0.238 nan 8.250 nan 0.000 0.425 156 V N 6.032 125.925 119.914 -0.035 0.000 2.421 156 V HA 0.028 4.148 4.120 -0.000 0.000 0.271 156 V C 1.869 177.911 176.094 -0.085 0.000 1.031 156 V CA 0.094 62.362 62.300 -0.054 0.000 1.032 156 V CB -0.090 31.675 31.823 -0.096 0.000 1.009 156 V HN 0.661 nan 8.190 nan 0.000 0.477 157 L N 3.081 124.204 121.223 -0.168 0.000 2.156 157 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 157 L C 1.039 177.781 176.870 -0.213 0.000 1.095 157 L CA 1.111 55.785 54.840 -0.275 0.000 0.770 157 L CB -0.100 41.540 42.059 -0.698 0.000 0.914 157 L HN 0.761 nan 8.230 nan 0.000 0.439 158 Q N -0.168 119.518 119.800 -0.189 0.000 2.541 158 Q HA 0.245 4.585 4.340 -0.000 0.000 0.259 158 Q C -1.610 174.390 176.000 0.001 0.000 0.974 158 Q CA -0.591 55.172 55.803 -0.065 0.000 0.955 158 Q CB 1.756 30.483 28.738 -0.019 0.000 1.517 158 Q HN 0.006 nan 8.270 nan 0.000 0.412 159 K N 3.619 124.045 120.400 0.044 0.000 2.185 159 K HA 0.592 4.912 4.320 -0.000 0.000 0.269 159 K C -0.649 176.029 176.600 0.130 0.000 0.987 159 K CA -0.395 55.954 56.287 0.104 0.000 0.865 159 K CB 1.180 33.705 32.500 0.041 0.000 1.090 159 K HN 0.447 nan 8.250 nan 0.000 0.450 160 I N 1.811 122.485 120.570 0.173 0.000 2.465 160 I HA 0.309 4.478 4.170 -0.000 0.000 0.291 160 I C 0.901 177.155 176.117 0.228 0.000 1.014 160 I CA -0.556 60.871 61.300 0.212 0.000 1.093 160 I CB 1.626 39.752 38.000 0.211 0.000 1.267 160 I HN 0.895 nan 8.210 nan 0.000 0.431 161 G N 5.616 114.608 108.800 0.319 0.000 2.596 161 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.295 161 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.295 161 G C 0.488 175.497 174.900 0.182 0.000 1.240 161 G CA 0.700 45.974 45.100 0.290 0.000 0.985 161 G HN 0.631 nan 8.290 nan 0.000 0.555 162 K N -0.193 120.296 120.400 0.149 0.000 2.329 162 K HA 0.273 4.592 4.320 -0.000 0.000 0.198 162 K C 2.042 178.738 176.600 0.159 0.000 1.085 162 K CA 1.365 57.730 56.287 0.129 0.000 0.961 162 K CB 0.069 32.631 32.500 0.103 0.000 0.971 162 K HN 0.374 nan 8.250 nan 0.000 0.502 163 D N 0.020 120.511 120.400 0.151 0.000 2.414 163 D HA -0.013 4.626 4.640 -0.000 0.000 0.237 163 D C 0.425 176.847 176.300 0.203 0.000 0.975 163 D CA 0.923 55.026 54.000 0.171 0.000 0.917 163 D CB -0.310 40.544 40.800 0.091 0.000 1.061 163 D HN 0.224 nan 8.370 nan 0.000 0.480 164 T N -0.380 114.231 114.554 0.096 0.000 2.868 164 T HA 0.484 4.834 4.350 -0.000 0.000 0.292 164 T C 0.020 174.788 174.700 0.112 0.000 1.028 164 T CA -0.619 61.454 62.100 -0.045 0.000 1.059 164 T CB 0.696 69.538 68.868 -0.043 0.000 0.991 164 T HN 0.160 nan 8.240 nan 0.000 0.531 165 F N -1.469 118.450 119.950 -0.053 0.000 2.740 165 F HA 0.595 5.121 4.527 -0.000 0.000 0.312 165 F C -1.726 173.975 175.800 -0.165 0.000 1.121 165 F CA -1.734 56.207 58.000 -0.099 0.000 0.977 165 F CB 0.521 39.473 39.000 -0.080 0.000 1.265 165 F HN 0.558 nan 8.300 nan 0.000 0.443 166 I N 2.382 122.898 120.570 -0.091 0.000 2.385 166 I HA 0.671 4.840 4.170 -0.000 0.000 0.294 166 I C -0.069 175.956 176.117 -0.153 0.000 0.988 166 I CA -0.647 60.494 61.300 -0.264 0.000 1.265 166 I CB 2.158 39.803 38.000 -0.593 0.000 1.388 166 I HN 0.850 nan 8.210 nan 0.000 0.480 167 T N 0.659 115.147 114.554 -0.110 0.000 2.906 167 T HA 0.407 4.757 4.350 -0.000 0.000 0.295 167 T C -0.932 173.772 174.700 0.007 0.000 1.061 167 T CA -0.779 61.303 62.100 -0.030 0.000 1.000 167 T CB 1.666 70.557 68.868 0.039 0.000 1.103 167 T HN 0.636 nan 8.240 nan 0.000 0.486 168 H N 0.749 119.786 119.070 -0.054 0.000 2.691 168 H HA 0.484 5.040 4.556 -0.000 0.000 0.281 168 H C -0.341 175.011 175.328 0.040 0.000 1.121 168 H CA -0.432 55.616 56.048 0.001 0.000 1.254 168 H CB 0.661 30.414 29.762 -0.015 0.000 1.390 168 H HN 0.795 nan 8.280 nan 0.000 0.491 169 E N 5.550 125.630 120.200 -0.199 0.000 2.044 169 E HA 0.166 4.516 4.350 -0.000 0.000 0.282 169 E C -1.061 175.445 176.600 -0.157 0.000 1.031 169 E CA -0.971 55.367 56.400 -0.102 0.000 0.824 169 E CB 0.418 30.139 29.700 0.036 0.000 1.076 169 E HN 0.486 nan 8.360 nan 0.000 0.395 170 L N 4.920 126.007 121.223 -0.226 0.000 2.268 170 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 170 L C -0.718 176.124 176.870 -0.047 0.000 1.064 170 L CA -0.109 54.629 54.840 -0.171 0.000 0.824 170 L CB 0.691 42.697 42.059 -0.089 0.000 1.202 170 L HN 0.549 nan 8.230 nan 0.000 0.433 171 A N 4.491 127.310 122.820 -0.002 0.000 2.306 171 A HA 0.869 5.189 4.320 -0.000 0.000 0.314 171 A C 0.222 177.802 177.584 -0.006 0.000 1.164 171 A CA -0.080 51.983 52.037 0.044 0.000 0.822 171 A CB 0.743 19.861 19.000 0.196 0.000 1.130 171 A HN 0.992 nan 8.150 nan 0.000 0.496 179 V N 1.331 121.256 119.914 0.019 0.000 2.350 179 V HA 0.723 4.843 4.120 -0.000 0.000 0.276 179 V C 1.105 177.208 176.094 0.014 0.000 1.028 179 V CA -0.451 61.860 62.300 0.019 0.000 0.860 179 V CB 0.847 32.677 31.823 0.012 0.000 0.990 179 V HN 0.253 nan 8.190 nan 0.000 0.453 180 G N 6.406 115.217 108.800 0.019 0.000 2.559 180 G HA2 0.297 4.256 3.960 -0.000 0.000 0.235 180 G HA3 0.297 4.256 3.960 -0.000 0.000 0.235 180 G C -2.464 172.428 174.900 -0.012 0.000 1.266 180 G CA -0.641 44.466 45.100 0.011 0.000 0.847 180 G HN 0.572 nan 8.290 nan 0.000 0.583 181 P HA 0.215 nan 4.420 nan 0.000 0.268 181 P C -0.223 177.025 177.300 -0.088 0.000 1.205 181 P CA 0.273 63.347 63.100 -0.043 0.000 0.771 181 P CB 0.596 32.278 31.700 -0.031 0.000 0.858 182 R N 1.862 122.274 120.500 -0.147 0.000 2.604 182 R HA 0.404 4.744 4.340 -0.000 0.000 0.281 182 R C -0.740 175.255 176.300 -0.508 0.000 1.020 182 R CA -0.816 55.101 56.100 -0.306 0.000 0.899 182 R CB 2.005 32.108 30.300 -0.328 0.000 1.205 182 R HN 0.513 nan 8.270 nan 0.000 0.450 183 D N 1.492 121.529 120.400 -0.606 0.000 2.414 183 D HA 0.503 5.143 4.640 -0.000 0.000 0.241 183 D C -0.758 174.981 176.300 -0.935 0.000 1.008 183 D CA -0.512 53.106 54.000 -0.638 0.000 1.001 183 D CB 1.090 41.742 40.800 -0.247 0.000 1.277 183 D HN 0.245 nan 8.370 nan 0.000 0.538 184 F N -1.086 118.776 119.950 -0.147 0.000 2.591 184 F HA 0.466 4.993 4.527 -0.000 0.000 0.309 184 F C -0.517 175.282 175.800 -0.001 0.000 1.098 184 F CA -1.145 56.848 58.000 -0.011 0.000 0.937 184 F CB 2.602 41.658 39.000 0.093 0.000 1.250 184 F HN 0.044 nan 8.300 nan 0.000 0.447 185 V N 2.437 122.516 119.914 0.276 0.000 2.380 185 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 185 V C -0.772 175.417 176.094 0.157 0.000 1.015 185 V CA -0.351 62.080 62.300 0.218 0.000 0.834 185 V CB 1.264 33.238 31.823 0.252 0.000 1.009 185 V HN 0.832 nan 8.190 nan 0.000 0.428 186 S N 2.825 118.565 115.700 0.068 0.000 2.569 186 S HA 0.673 5.142 4.470 -0.000 0.000 0.280 186 S C -0.666 173.885 174.600 -0.082 0.000 1.111 186 S CA -0.564 57.647 58.200 0.018 0.000 0.887 186 S CB 2.463 65.652 63.200 -0.020 0.000 1.095 186 S HN 0.500 nan 8.310 nan 0.000 0.476 187 V N 2.870 122.737 119.914 -0.079 0.000 2.644 187 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 187 V C -0.920 175.024 176.094 -0.251 0.000 1.053 187 V CA -0.434 61.765 62.300 -0.169 0.000 0.987 187 V CB 1.061 32.855 31.823 -0.048 0.000 1.006 187 V HN 0.950 nan 8.190 nan 0.000 0.472 188 R N 4.437 124.655 120.500 -0.470 0.000 2.604 188 R HA 0.569 4.909 4.340 -0.000 0.000 0.270 188 R C -1.646 174.213 176.300 -0.735 0.000 1.052 188 R CA -0.626 55.140 56.100 -0.556 0.000 0.902 188 R CB 0.885 30.846 30.300 -0.566 0.000 1.233 188 R HN 0.640 nan 8.270 nan 0.000 0.455 189 C N 2.100 121.168 119.300 -0.387 0.000 2.322 189 C HA 0.780 5.240 4.460 -0.000 0.000 0.324 189 C C 0.342 175.277 174.990 -0.092 0.000 1.284 189 C CA -0.137 58.744 59.018 -0.229 0.000 1.606 189 C CB 0.516 28.191 27.740 -0.108 0.000 2.251 189 C HN 0.898 nan 8.230 nan 0.000 0.502 190 A N 6.651 129.503 122.820 0.053 0.000 3.056 190 A HA 0.420 4.740 4.320 -0.000 0.000 0.328 190 A C 0.204 177.899 177.584 0.185 0.000 1.233 190 A CA -0.266 51.871 52.037 0.167 0.000 0.965 190 A CB -0.171 19.010 19.000 0.302 0.000 1.123 190 A HN 0.890 nan 8.150 nan 0.000 0.502 191 K N 0.513 120.985 120.400 0.120 0.000 2.127 191 K HA 0.675 4.995 4.320 -0.000 0.000 0.240 191 K C -0.584 176.082 176.600 0.110 0.000 1.024 191 K CA -0.539 55.810 56.287 0.102 0.000 0.918 191 K CB 0.980 33.517 32.500 0.061 0.000 1.108 191 K HN 0.695 nan 8.250 nan 0.000 0.485 192 R N 0.178 120.719 120.500 0.068 0.000 2.560 192 R HA 0.257 4.597 4.340 -0.000 0.000 0.267 192 R C -0.900 175.412 176.300 0.020 0.000 1.150 192 R CA -0.787 55.339 56.100 0.043 0.000 0.997 192 R CB 0.294 30.594 30.300 0.001 0.000 1.250 192 R HN 0.302 nan 8.270 nan 0.000 0.433 193 R N 1.669 122.184 120.500 0.026 0.000 3.298 193 R HA 0.356 4.696 4.340 -0.000 0.000 0.249 193 R C 1.018 177.320 176.300 0.002 0.000 1.563 193 R CA 0.781 56.892 56.100 0.019 0.000 1.378 193 R CB -0.305 30.015 30.300 0.033 0.000 1.250 193 R HN 1.058 nan 8.270 nan 0.000 0.580 194 G N -0.507 108.282 108.800 -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 -0.054 0.000 1.534 194 G CA 0.391 45.468 45.100 -0.038 0.000 1.031 194 G HN 0.451 nan 8.290 nan 0.000 0.724 195 S N 0.573 116.246 115.700 -0.046 0.000 2.522 195 S HA 0.358 4.828 4.470 -0.000 0.000 0.227 195 S C 0.982 175.532 174.600 -0.084 0.000 0.986 195 S CA 1.760 59.915 58.200 -0.076 0.000 0.929 195 S CB -0.178 62.971 63.200 -0.085 0.000 0.769 195 S HN 2.101 nan 8.310 nan 0.000 0.529 196 T N -0.451 114.088 114.554 -0.024 0.000 2.890 196 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 196 T C -0.455 174.276 174.700 0.052 0.000 0.993 196 T CA -0.796 61.323 62.100 0.032 0.000 0.979 196 T CB 0.509 69.455 68.868 0.131 0.000 0.967 196 T HN 0.197 nan 8.240 nan 0.000 0.441 197 C N 2.803 122.145 119.300 0.071 0.000 2.370 197 C HA 0.915 5.375 4.460 -0.000 0.000 0.354 197 C C 0.339 175.418 174.990 0.149 0.000 1.218 197 C CA -0.559 58.534 59.018 0.124 0.000 2.154 197 C CB 0.855 28.715 27.740 0.200 0.000 2.391 197 C HN 0.956 nan 8.230 nan 0.000 0.540 198 V N 4.993 124.997 119.914 0.149 0.000 2.777 198 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 198 V C -1.243 174.900 176.094 0.081 0.000 1.112 198 V CA -0.495 61.868 62.300 0.106 0.000 0.917 198 V CB 1.681 33.555 31.823 0.085 0.000 1.018 198 V HN 0.862 nan 8.190 nan 0.000 0.426 199 L N 7.326 128.572 121.223 0.038 0.000 2.264 199 L HA 0.944 5.284 4.340 -0.000 0.000 0.289 199 L C 0.305 177.155 176.870 -0.033 0.000 1.044 199 L CA 0.272 55.105 54.840 -0.012 0.000 0.807 199 L CB 1.068 43.091 42.059 -0.060 0.000 1.192 199 L HN 0.989 nan 8.230 nan 0.000 0.425 200 A N 3.658 126.444 122.820 -0.057 0.000 2.263 200 A HA 1.011 5.331 4.320 -0.000 0.000 0.318 200 A C 0.039 177.550 177.584 -0.122 0.000 1.111 200 A CA -0.034 51.966 52.037 -0.062 0.000 0.901 200 A CB 1.274 20.247 19.000 -0.046 0.000 1.280 200 A HN 1.051 nan 8.150 nan 0.000 0.503 201 G N -1.559 107.180 108.800 -0.102 0.000 2.358 201 G HA2 0.635 4.595 3.960 -0.000 0.000 0.301 201 G HA3 0.635 4.595 3.960 -0.000 0.000 0.301 201 G C -1.052 173.803 174.900 -0.075 0.000 1.539 201 G CA -0.109 44.910 45.100 -0.135 0.000 0.893 201 G HN 2.074 nan 8.290 nan 0.000 0.636 202 M N -0.251 119.317 119.600 -0.054 0.000 2.523 202 M HA 0.790 5.270 4.480 -0.000 0.000 0.287 202 M C -0.124 176.210 176.300 0.056 0.000 1.160 202 M CA -0.737 54.577 55.300 0.022 0.000 0.902 202 M CB 1.553 34.173 32.600 0.034 0.000 1.752 202 M HN 2.186 nan 8.290 nan 0.000 0.504 203 A N 1.776 124.672 122.820 0.126 0.000 2.566 203 A HA 0.464 4.784 4.320 -0.000 0.000 0.245 203 A C 0.139 177.801 177.584 0.130 0.000 1.056 203 A CA 0.935 53.063 52.037 0.152 0.000 0.757 203 A CB -0.254 18.851 19.000 0.175 0.000 0.979 203 A HN 0.832 nan 8.150 nan 0.000 0.508 204 T N 1.123 115.769 114.554 0.152 0.000 2.940 204 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 204 T C -0.987 173.860 174.700 0.245 0.000 1.045 204 T CA -0.623 61.602 62.100 0.208 0.000 1.018 204 T CB 0.845 69.878 68.868 0.275 0.000 1.151 204 T HN 0.575 nan 8.240 nan 0.000 0.529 205 D N 1.970 122.543 120.400 0.289 0.000 2.467 205 D HA 0.303 4.943 4.640 -0.000 0.000 0.220 205 D C -1.254 175.276 176.300 0.383 0.000 1.103 205 D CA -0.078 54.074 54.000 0.254 0.000 0.886 205 D CB 0.205 41.090 40.800 0.141 0.000 1.025 205 D HN 0.261 nan 8.370 nan 0.000 0.514 206 F N 1.901 121.961 119.950 0.184 0.000 2.300 206 F HA 0.379 4.905 4.527 -0.000 0.000 0.364 206 F C 1.526 177.390 175.800 0.106 0.000 1.090 206 F CA -0.860 57.241 58.000 0.168 0.000 1.200 206 F CB 0.583 39.626 39.000 0.072 0.000 1.493 206 F HN 0.420 nan 8.300 nan 0.000 0.518 207 G N 2.891 111.623 108.800 -0.113 0.000 2.499 207 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.221 207 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.221 207 G C 1.419 176.203 174.900 -0.193 0.000 1.109 207 G CA 0.503 45.533 45.100 -0.116 0.000 0.749 207 G HN 0.508 nan 8.290 nan 0.000 0.568 208 N N -0.117 118.286 118.700 -0.496 0.000 2.485 208 N HA 0.053 4.793 4.740 -0.000 0.000 0.199 208 N C 0.417 175.922 175.510 -0.009 0.000 1.236 208 N CA 0.132 52.967 53.050 -0.358 0.000 0.852 208 N CB -0.041 38.072 38.487 -0.623 0.000 1.018 208 N HN 0.159 nan 8.380 nan 0.000 0.457 209 M N 0.477 120.133 119.600 0.094 0.000 4.463 209 M HA 0.232 4.712 4.480 -0.000 0.000 0.523 209 M C -2.946 173.413 176.300 0.098 0.000 2.065 209 M CA -0.791 54.598 55.300 0.149 0.000 0.509 209 M CB 0.702 33.477 32.600 0.292 0.000 2.446 209 M HN -0.249 nan 8.290 nan 0.000 0.576 210 P HA 0.159 nan 4.420 nan 0.000 0.282 210 P C -0.595 176.725 177.300 0.034 0.000 1.286 210 P CA -0.040 63.086 63.100 0.042 0.000 0.777 210 P CB 0.318 32.029 31.700 0.019 0.000 1.184 211 E N 0.103 120.324 120.200 0.035 0.000 2.360 211 E HA 0.162 4.511 4.350 -0.000 0.000 0.269 211 E C -0.729 175.880 176.600 0.015 0.000 1.022 211 E CA -0.529 55.888 56.400 0.029 0.000 0.887 211 E CB 0.205 29.919 29.700 0.023 0.000 0.990 211 E HN 0.223 nan 8.360 nan 0.000 0.426 212 Q N 1.638 121.446 119.800 0.013 0.000 2.226 212 Q HA 0.269 4.608 4.340 -0.000 0.000 0.256 212 Q C -0.850 175.155 176.000 0.009 0.000 0.962 212 Q CA -0.978 54.829 55.803 0.006 0.000 0.887 212 Q CB 1.309 30.047 28.738 0.001 0.000 1.282 212 Q HN 0.405 nan 8.270 nan 0.000 0.449 213 K N 0.244 120.649 120.400 0.008 0.000 2.401 213 K HA 0.377 4.697 4.320 -0.000 0.000 0.278 213 K C 0.739 177.344 176.600 0.008 0.000 1.018 213 K CA 1.404 57.697 56.287 0.009 0.000 0.981 213 K CB 0.013 32.519 32.500 0.009 0.000 0.933 213 K HN 0.641 nan 8.250 nan 0.000 0.477 214 G N 1.891 110.697 108.800 0.010 0.000 2.493 214 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.206 214 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.206 214 G C -0.638 174.263 174.900 0.001 0.000 1.109 214 G CA -0.109 44.995 45.100 0.007 0.000 0.689 214 G HN 0.607 nan 8.290 nan 0.000 0.516 215 V N 2.601 122.512 119.914 -0.005 0.000 2.483 215 V HA 0.672 4.792 4.120 -0.000 0.000 0.295 215 V C 0.445 176.516 176.094 -0.039 0.000 1.035 215 V CA -0.474 61.811 62.300 -0.026 0.000 0.896 215 V CB 1.848 33.654 31.823 -0.027 0.000 0.986 215 V HN 0.578 nan 8.190 nan 0.000 0.447 216 I N 4.461 124.992 120.570 -0.066 0.000 2.342 216 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 216 I C 0.429 176.460 176.117 -0.144 0.000 1.010 216 I CA -0.741 60.511 61.300 -0.078 0.000 1.308 216 I CB 0.745 38.705 38.000 -0.066 0.000 1.400 216 I HN 0.651 nan 8.210 nan 0.000 0.488 217 R N 6.876 127.311 120.500 -0.108 0.000 2.309 217 R HA 0.431 4.771 4.340 -0.000 0.000 0.331 217 R C -0.666 175.556 176.300 -0.130 0.000 1.116 217 R CA 0.074 56.099 56.100 -0.125 0.000 0.970 217 R CB 0.049 30.331 30.300 -0.029 0.000 1.024 217 R HN 0.699 nan 8.270 nan 0.000 0.472 218 A N 3.870 126.547 122.820 -0.238 0.000 2.286 218 A HA 0.428 4.748 4.320 -0.000 0.000 0.286 218 A C -0.588 177.081 177.584 0.142 0.000 1.097 218 A CA -0.560 51.431 52.037 -0.077 0.000 0.821 218 A CB 0.533 19.501 19.000 -0.054 0.000 1.076 218 A HN 0.803 nan 8.150 nan 0.000 0.490 219 E N 0.464 120.735 120.200 0.118 0.000 2.207 219 E HA 0.362 4.712 4.350 -0.000 0.000 0.270 219 E C -1.171 175.445 176.600 0.027 0.000 0.927 219 E CA -0.646 55.833 56.400 0.133 0.000 0.799 219 E CB 1.385 31.128 29.700 0.072 0.000 1.172 219 E HN 0.676 nan 8.360 nan 0.000 0.404 220 H N 0.870 119.988 119.070 0.080 0.000 2.467 220 H HA 0.285 4.841 4.556 -0.000 0.000 0.326 220 H C 0.222 175.550 175.328 -0.001 0.000 1.094 220 H CA -0.354 55.686 56.048 -0.014 0.000 1.253 220 H CB 1.737 31.442 29.762 -0.095 0.000 1.439 220 H HN 0.704 nan 8.280 nan 0.000 0.479 221 G N 2.791 111.648 108.800 0.096 0.000 2.535 221 G HA2 0.145 4.105 3.960 -0.000 0.000 0.282 221 G HA3 0.145 4.105 3.960 -0.000 0.000 0.282 221 G C -2.390 172.552 174.900 0.070 0.000 1.350 221 G CA -1.458 43.682 45.100 0.066 0.000 1.039 221 G HN 0.348 nan 8.290 nan 0.000 0.509 222 P HA 0.144 nan 4.420 nan 0.000 0.254 222 P C -0.486 176.840 177.300 0.042 0.000 1.186 222 P CA 0.680 63.801 63.100 0.036 0.000 0.868 222 P CB 0.240 31.959 31.700 0.030 0.000 0.856 223 T N 3.932 118.511 114.554 0.041 0.000 2.786 223 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 223 T C 0.176 174.913 174.700 0.062 0.000 0.992 223 T CA -0.327 61.813 62.100 0.067 0.000 0.954 223 T CB 0.317 69.235 68.868 0.083 0.000 0.934 223 T HN 0.455 nan 8.240 nan 0.000 0.440 224 C N 2.956 122.320 119.300 0.107 0.000 2.771 224 C HA 0.948 5.408 4.460 -0.000 0.000 0.333 224 C C -0.537 174.555 174.990 0.170 0.000 1.267 224 C CA -1.218 57.855 59.018 0.092 0.000 1.721 224 C CB 0.954 28.735 27.740 0.069 0.000 2.222 224 C HN 0.966 nan 8.230 nan 0.000 0.485 225 M N 2.240 121.893 119.600 0.088 0.000 2.265 225 M HA 0.550 5.029 4.480 -0.000 0.000 0.251 225 M C -1.876 174.467 176.300 0.072 0.000 1.005 225 M CA -0.066 55.279 55.300 0.075 0.000 0.998 225 M CB 1.520 34.043 32.600 -0.128 0.000 2.070 225 M HN 0.728 nan 8.290 nan 0.000 0.476 226 V N 5.797 125.774 119.914 0.104 0.000 2.427 226 V HA 0.505 4.625 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 -0.567 61.800 62.300 0.111 0.000 0.893 226 V CB 1.671 33.559 31.823 0.107 0.000 0.982 226 V HN 0.769 nan 8.190 nan 0.000 0.452 227 L N 4.944 126.249 121.223 0.136 0.000 2.276 227 L HA 0.542 4.882 4.340 -0.000 0.000 0.286 227 L C -0.705 176.257 176.870 0.154 0.000 1.024 227 L CA -0.399 54.521 54.840 0.134 0.000 0.826 227 L CB 0.909 43.041 42.059 0.122 0.000 1.211 227 L HN 0.705 nan 8.230 nan 0.000 0.422 228 H N 4.429 123.529 119.070 0.050 0.000 2.658 228 H HA 0.422 4.978 4.556 -0.000 0.000 0.337 228 H C -2.569 172.778 175.328 0.031 0.000 1.009 228 H CA -1.641 54.431 56.048 0.040 0.000 1.231 228 H CB 2.239 32.027 29.762 0.043 0.000 1.508 228 H HN 0.269 nan 8.280 nan 0.000 0.517 229 P HA -0.117 nan 4.420 nan 0.000 0.264 229 P C -0.110 177.176 177.300 -0.024 0.000 1.183 229 P CA -0.160 62.859 63.100 -0.135 0.000 0.763 229 P CB 0.500 32.081 31.700 -0.198 0.000 0.807 230 L N 3.466 124.706 121.223 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 0.580 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 1.261 178.874 177.584 0.048 0.000 1.172 231 A CA 1.850 53.939 52.037 0.086 0.000 0.645 231 A CB -0.560 18.485 19.000 0.075 0.000 0.813 231 A HN 1.002 nan 8.150 nan 0.000 0.454 232 G N -1.958 106.862 108.800 0.035 0.000 4.921 232 G HA2 0.446 4.406 3.960 -0.000 0.000 0.248 232 G HA3 0.446 4.406 3.960 -0.000 0.000 0.248 232 G C -0.296 174.612 174.900 0.013 0.000 1.026 232 G CA 0.824 45.936 45.100 0.020 0.000 0.825 232 G HN 0.747 nan 8.290 nan 0.000 0.538 233 S N 0.185 115.891 115.700 0.009 0.000 2.333 233 S HA 0.426 4.896 4.470 -0.000 0.000 0.250 233 S C -2.427 172.169 174.600 -0.007 0.000 0.959 233 S CA -0.501 57.700 58.200 0.002 0.000 1.037 233 S CB 1.723 64.927 63.200 0.006 0.000 1.215 233 S HN -0.039 nan 8.310 nan 0.000 0.410 234 P HA 0.021 nan 4.420 nan 0.000 0.222 234 P C 1.046 178.332 177.300 -0.022 0.000 1.147 234 P CA 0.752 63.837 63.100 -0.026 0.000 0.790 234 P CB 0.162 31.846 31.700 -0.026 0.000 0.780 235 S N -1.322 114.368 115.700 -0.016 0.000 2.561 235 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 235 S C 0.775 175.368 174.600 -0.013 0.000 0.977 235 S CA 0.731 58.922 58.200 -0.016 0.000 0.926 235 S CB -0.301 62.891 63.200 -0.014 0.000 0.769 235 S HN 0.240 nan 8.310 nan 0.000 0.533 236 K N 0.824 121.220 120.400 -0.007 0.000 2.281 236 K HA 0.569 4.889 4.320 -0.000 0.000 0.242 236 K C -0.993 175.612 176.600 0.009 0.000 0.971 236 K CA -0.491 55.797 56.287 0.002 0.000 0.834 236 K CB 1.932 34.438 32.500 0.010 0.000 1.181 236 K HN -0.135 nan 8.250 nan 0.000 0.435 237 T N 1.479 116.045 114.554 0.020 0.000 2.928 237 T HA 0.174 4.524 4.350 -0.000 0.000 0.296 237 T C -1.215 173.524 174.700 0.065 0.000 1.000 237 T CA -0.751 61.372 62.100 0.039 0.000 0.989 237 T CB 1.369 70.254 68.868 0.029 0.000 1.005 237 T HN 0.280 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 0.417 4.736 4.320 -0.000 0.000 0.280 238 K C -0.740 175.934 176.600 0.123 0.000 1.098 238 K CA -0.650 55.705 56.287 0.113 0.000 0.916 238 K CB -0.172 32.407 32.500 0.131 0.000 1.209 238 K HN 0.598 nan 8.250 nan 0.000 0.461 239 L N 4.634 125.925 121.223 0.114 0.000 2.261 239 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 239 L C -0.888 176.073 176.870 0.152 0.000 1.059 239 L CA 0.016 54.938 54.840 0.136 0.000 0.816 239 L CB 0.767 42.915 42.059 0.149 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 0.216 4.565 4.350 -0.000 0.000 0.290 240 T C -1.131 173.694 174.700 0.209 0.000 0.985 240 T CA -0.078 62.100 62.100 0.130 0.000 0.955 240 T CB 0.495 69.405 68.868 0.069 0.000 0.930 240 T HN 0.544 nan 8.240 nan 0.000 0.451 241 W N 6.754 128.040 121.300 -0.024 0.000 2.413 241 W HA 0.556 5.216 4.660 -0.000 0.000 0.308 241 W C -1.613 174.861 176.519 -0.076 0.000 0.997 241 W CA -2.240 55.076 57.345 -0.048 0.000 1.447 241 W CB 0.118 29.547 29.460 -0.052 0.000 1.263 241 W HN 0.432 nan 8.180 nan 0.000 0.416 242 L N 7.366 128.635 121.223 0.078 0.000 2.313 242 L HA 0.442 4.782 4.340 -0.000 0.000 0.282 242 L C -1.116 175.650 176.870 -0.173 0.000 1.092 242 L CA -0.169 54.605 54.840 -0.111 0.000 0.831 242 L CB 0.476 42.511 42.059 -0.040 0.000 1.159 242 L HN 0.359 nan 8.230 nan 0.000 0.442 243 L N 4.813 125.828 121.223 -0.346 0.000 2.329 243 L HA 0.725 5.065 4.340 -0.000 0.000 0.279 243 L C -0.522 176.307 176.870 -0.068 0.000 1.014 243 L CA 0.218 54.877 54.840 -0.302 0.000 0.814 243 L CB 1.931 43.579 42.059 -0.685 0.000 1.257 243 L HN 0.719 nan 8.230 nan 0.000 0.424 244 S N 5.705 121.410 115.700 0.008 0.000 2.776 244 S HA 0.779 5.248 4.470 -0.000 0.000 0.284 244 S C -1.131 173.471 174.600 0.002 0.000 1.160 244 S CA -0.519 57.699 58.200 0.030 0.000 1.051 244 S CB 0.266 63.484 63.200 0.031 0.000 1.037 244 S HN 0.507 nan 8.310 nan 0.000 0.485 245 I N 2.804 123.342 120.570 -0.053 0.000 2.769 245 I HA 0.465 4.634 4.170 -0.000 0.000 0.298 245 I C -1.275 174.792 176.117 -0.083 0.000 1.128 245 I CA -0.849 60.343 61.300 -0.181 0.000 1.031 245 I CB 2.381 40.197 38.000 -0.308 0.000 1.235 245 I HN 0.467 nan 8.210 nan 0.000 0.423 246 D N 4.674 125.026 120.400 -0.081 0.000 2.432 246 D HA 0.307 4.947 4.640 -0.000 0.000 0.265 246 D C 0.590 176.866 176.300 -0.039 0.000 1.160 246 D CA -0.466 53.507 54.000 -0.044 0.000 0.911 246 D CB 1.179 41.959 40.800 -0.034 0.000 1.052 246 D HN 0.282 nan 8.370 nan 0.000 0.508 247 L N 2.716 123.918 121.223 -0.036 0.000 2.189 247 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 247 L C 1.464 178.285 176.870 -0.080 0.000 1.097 247 L CA 1.113 55.933 54.840 -0.033 0.000 0.764 247 L CB -0.809 41.233 42.059 -0.028 0.000 0.900 247 L HN 0.554 nan 8.230 nan 0.000 0.436 248 K N -0.477 119.859 120.400 -0.107 0.000 3.096 248 K HA -0.177 4.142 4.320 -0.000 0.000 0.266 248 K C 0.695 177.132 176.600 -0.271 0.000 1.043 248 K CA 0.316 56.496 56.287 -0.179 0.000 0.758 248 K CB -1.970 30.439 32.500 -0.152 0.000 1.260 248 K HN 0.544 nan 8.250 nan 0.000 0.481 249 G N -0.625 108.033 108.800 -0.237 0.000 2.971 249 G HA2 0.435 4.395 3.960 -0.000 0.000 0.235 249 G HA3 0.435 4.395 3.960 -0.000 0.000 0.235 249 G C -0.418 174.272 174.900 -0.350 0.000 1.351 249 G CA -0.643 44.304 45.100 -0.255 0.000 1.039 249 G HN 0.324 nan 8.290 nan 0.000 0.563 250 W N 0.569 121.867 121.300 -0.003 0.000 2.937 250 W HA 0.352 5.012 4.660 -0.000 0.000 0.435 250 W C -0.705 175.815 176.519 0.001 0.000 0.912 250 W CA -0.392 56.952 57.345 -0.001 0.000 2.209 250 W CB -0.073 29.387 29.460 -0.001 0.000 1.144 250 W HN -0.010 nan 8.180 nan 0.000 0.762 251 L N 1.705 123.003 121.223 0.126 0.000 2.426 251 L HA 0.217 4.556 4.340 -0.000 0.000 0.271 251 L C -1.521 175.392 176.870 0.071 0.000 1.169 251 L CA -1.181 53.710 54.840 0.086 0.000 0.836 251 L CB -0.691 41.394 42.059 0.044 0.000 1.112 251 L HN -0.262 nan 8.230 nan 0.000 0.465 252 P HA 0.028 nan 4.420 nan 0.000 0.269 252 P C 0.462 177.787 177.300 0.042 0.000 1.217 252 P CA -0.381 62.751 63.100 0.053 0.000 0.783 252 P CB 0.593 32.321 31.700 0.046 0.000 0.898 253 K N 1.371 121.794 120.400 0.038 0.000 2.026 253 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 253 K C 1.887 178.512 176.600 0.041 0.000 1.048 253 K CA 2.151 58.459 56.287 0.034 0.000 0.929 253 K CB -0.439 32.077 32.500 0.027 0.000 0.713 253 K HN 0.547 nan 8.250 nan 0.000 0.439 254 S N 1.653 117.376 115.700 0.038 0.000 2.343 254 S HA -0.214 4.256 4.470 -0.000 0.000 0.219 254 S C 2.158 176.786 174.600 0.046 0.000 1.033 254 S CA 1.429 59.653 58.200 0.041 0.000 1.014 254 S CB -1.028 62.191 63.200 0.033 0.000 0.915 254 S HN 0.494 nan 8.310 nan 0.000 0.435 255 I N 1.059 121.652 120.570 0.038 0.000 2.315 255 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 255 I C 2.205 178.339 176.117 0.028 0.000 1.125 255 I CA 1.233 62.551 61.300 0.031 0.000 1.392 255 I CB -0.810 37.207 38.000 0.028 0.000 1.065 255 I HN 0.288 nan 8.210 nan 0.000 0.424 256 I N 1.281 121.873 120.570 0.037 0.000 2.361 256 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 256 I C 2.075 178.226 176.117 0.056 0.000 1.133 256 I CA 1.248 62.567 61.300 0.032 0.000 1.413 256 I CB -0.797 37.230 38.000 0.046 0.000 1.073 256 I HN 0.355 nan 8.210 nan 0.000 0.424 257 N N 1.001 119.778 118.700 0.129 0.000 2.080 257 N HA -0.192 4.548 4.740 -0.000 0.000 0.189 257 N C 1.870 177.454 175.510 0.124 0.000 1.036 257 N CA 1.308 54.521 53.050 0.272 0.000 0.846 257 N CB -0.526 38.088 38.487 0.212 0.000 1.015 257 N HN 0.327 nan 8.380 nan 0.000 0.423 258 Q N 0.504 120.338 119.800 0.057 0.000 2.084 258 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 258 Q C 2.160 178.125 176.000 -0.058 0.000 0.978 258 Q CA 0.640 56.451 55.803 0.014 0.000 0.844 258 Q CB -0.642 28.109 28.738 0.021 0.000 0.898 258 Q HN 0.257 nan 8.270 nan 0.000 0.426 259 V N 0.201 120.070 119.914 -0.075 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 1.564 63.805 62.300 -0.099 0.000 1.024 259 V CB -0.280 31.503 31.823 -0.065 0.000 0.648 259 V HN 0.417 nan 8.190 nan 0.000 0.447 260 L N 0.000 120.996 121.223 -0.379 0.000 2.191 260 L HA -0.111 4.228 4.340 -0.000 0.000 0.212 260 L C 2.615 178.996 176.870 -0.816 0.000 1.103 260 L CA 1.620 56.044 54.840 -0.694 0.000 0.769 260 L CB -0.662 40.723 42.059 -1.124 0.000 0.908 260 L HN 0.358 nan 8.230 nan 0.000 0.438 261 S N 0.176 115.508 115.700 -0.614 0.000 2.345 261 S HA -0.198 4.272 4.470 -0.000 0.000 0.219 261 S C 1.838 176.347 174.600 -0.152 0.000 1.031 261 S CA 1.461 59.481 58.200 -0.299 0.000 0.984 261 S CB -0.210 62.967 63.200 -0.040 0.000 0.874 261 S HN 0.539 nan 8.310 nan 0.000 0.451 262 Q N 1.548 121.289 119.800 -0.098 0.000 2.226 262 Q HA -0.034 4.305 4.340 -0.000 0.000 0.204 262 Q C 1.666 177.670 176.000 0.007 0.000 0.975 262 Q CA 1.983 57.773 55.803 -0.022 0.000 0.866 262 Q CB -1.537 27.198 28.738 -0.005 0.000 0.915 262 Q HN 0.309 nan 8.270 nan 0.000 0.440 263 T N 0.741 115.265 114.554 -0.050 0.000 2.759 263 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 263 T C 1.683 176.454 174.700 0.118 0.000 1.042 263 T CA 1.694 63.802 62.100 0.015 0.000 1.140 263 T CB -0.150 68.674 68.868 -0.074 0.000 0.864 263 T HN 0.455 nan 8.240 nan 0.000 0.455 264 Q N 0.269 120.061 119.800 -0.014 0.000 2.049 264 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 264 Q C 2.822 178.986 176.000 0.275 0.000 0.971 264 Q CA 1.544 57.406 55.803 0.098 0.000 0.833 264 Q CB -0.455 28.165 28.738 -0.197 0.000 0.896 264 Q HN 0.593 nan 8.270 nan 0.000 0.434 265 V N -0.603 119.396 119.914 0.142 0.000 2.490 265 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 265 V C 1.193 177.386 176.094 0.164 0.000 1.061 265 V CA 2.170 64.552 62.300 0.137 0.000 1.064 265 V CB -0.483 31.382 31.823 0.071 0.000 0.670 265 V HN 0.107 nan 8.190 nan 0.000 0.461 266 D N 0.185 120.709 120.400 0.206 0.000 2.103 266 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 266 D C 1.763 178.312 176.300 0.416 0.000 0.978 266 D CA 1.702 55.855 54.000 0.254 0.000 0.829 266 D CB -0.514 40.472 40.800 0.311 0.000 0.981 266 D HN 0.558 nan 8.370 nan 0.000 0.464 267 F N 1.730 121.881 119.950 0.334 0.000 2.120 267 F HA -0.256 4.271 4.527 -0.001 0.000 0.300 267 F C 2.103 178.087 175.800 0.307 0.000 1.095 267 F CA 1.712 59.922 58.000 0.351 0.000 1.249 267 F CB -0.251 38.968 39.000 0.366 0.000 0.995 267 F HN -0.048 nan 8.300 nan 0.000 0.480 268 A N 0.589 123.568 122.820 0.265 0.000 1.877 268 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 268 A C 2.074 179.641 177.584 -0.029 0.000 1.186 268 A CA 1.919 54.008 52.037 0.087 0.000 0.620 268 A CB -0.978 18.122 19.000 0.166 0.000 0.822 268 A HN 0.528 nan 8.150 nan 0.000 0.443 269 N N -0.038 118.651 118.700 -0.019 0.000 2.013 269 N HA -0.169 4.571 4.740 -0.000 0.000 0.195 269 N C 1.518 176.941 175.510 -0.145 0.000 1.051 269 N CA 2.070 55.044 53.050 -0.125 0.000 0.851 269 N CB -0.993 37.355 38.487 -0.232 0.000 1.044 269 N HN 0.749 nan 8.380 nan 0.000 0.422 270 H N 0.031 119.120 119.070 0.032 0.000 2.387 270 H HA -0.046 4.509 4.556 -0.000 0.000 0.299 270 H C 1.910 177.248 175.328 0.017 0.000 1.099 270 H CA 0.904 57.017 56.048 0.107 0.000 1.315 270 H CB -0.212 29.692 29.762 0.236 0.000 1.380 270 H HN 0.069 nan 8.280 nan 0.000 0.513 271 L N 1.167 122.353 121.223 -0.061 0.000 2.017 271 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 271 L C 2.051 178.700 176.870 -0.369 0.000 1.073 271 L CA 1.667 56.235 54.840 -0.454 0.000 0.745 271 L CB -0.394 41.320 42.059 -0.575 0.000 0.894 271 L HN 0.074 nan 8.230 nan 0.000 0.432 272 R N -0.440 119.931 120.500 -0.215 0.000 2.096 272 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 272 R C 2.372 178.581 176.300 -0.152 0.000 1.127 272 R CA 1.733 57.736 56.100 -0.162 0.000 0.968 272 R CB -0.389 29.848 30.300 -0.104 0.000 0.861 272 R HN 0.404 nan 8.270 nan 0.000 0.440 273 K N 0.905 121.232 120.400 -0.123 0.000 2.057 273 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 273 K C 2.217 178.747 176.600 -0.117 0.000 1.050 273 K CA 1.453 57.690 56.287 -0.083 0.000 0.935 273 K CB -0.012 32.475 32.500 -0.021 0.000 0.715 273 K HN -0.112 nan 8.250 nan 0.000 0.439 274 R N 1.373 121.750 120.500 -0.205 0.000 2.091 274 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 274 R C 1.915 178.031 176.300 -0.306 0.000 1.136 274 R CA 1.639 57.541 56.100 -0.330 0.000 0.959 274 R CB -0.930 28.860 30.300 -0.850 0.000 0.856 274 R HN 0.307 nan 8.270 nan 0.000 0.437 275 L N -0.020 121.017 121.223 -0.310 0.000 2.351 275 L HA -0.111 4.229 4.340 -0.000 0.000 0.220 275 L C 0.622 177.404 176.870 -0.147 0.000 1.127 275 L CA 0.897 55.601 54.840 -0.227 0.000 0.786 275 L CB -0.457 41.483 42.059 -0.199 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