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_A DATA FIRST_RESID 64 DATA SEQUENCE SMTLYSDQEL AYLQQGEEAM QKALGILSNQ EGWKKESQQD NGDKVMSKVV DATA SEQUENCE PDVGKVFRLE VVVDQPMERL YEELVERMEA MGEWNPNVKE IKVLQKIGKD DATA SEQUENCE TFITHELAAE XXXNLVGPRD 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 0.000 174.613 174.600 0.021 0.000 1.055 64 S CA 0.000 58.209 58.200 0.016 0.000 1.107 64 S CB 0.000 63.206 63.200 0.009 0.000 0.593 65 M N 2.403 122.014 119.600 0.019 0.000 2.216 65 M HA 0.688 5.167 4.480 -0.001 0.000 0.356 65 M C -0.168 176.136 176.300 0.007 0.000 1.205 65 M CA -0.050 55.265 55.300 0.026 0.000 1.122 65 M CB 1.205 33.821 32.600 0.027 0.000 1.571 65 M HN 0.656 nan 8.290 nan 0.000 0.464 66 T N 2.337 116.897 114.554 0.010 0.000 2.908 66 T HA 0.755 5.104 4.350 -0.001 0.000 0.290 66 T C -0.783 173.857 174.700 -0.101 0.000 1.034 66 T CA -0.902 61.151 62.100 -0.079 0.000 1.010 66 T CB 1.470 70.258 68.868 -0.133 0.000 1.068 66 T HN 0.670 nan 8.240 nan 0.000 0.481 67 L N 1.752 122.847 121.223 -0.214 0.000 2.333 67 L HA 0.651 4.990 4.340 -0.001 0.000 0.269 67 L C -1.132 175.554 176.870 -0.306 0.000 1.010 67 L CA -0.963 53.804 54.840 -0.122 0.000 0.818 67 L CB 1.516 43.551 42.059 -0.039 0.000 1.306 67 L HN 0.701 nan 8.230 nan 0.000 0.430 68 Y N -0.564 119.757 120.300 0.035 0.000 2.391 68 Y HA 0.499 5.048 4.550 -0.001 0.000 0.341 68 Y C 0.430 176.354 175.900 0.039 0.000 0.965 68 Y CA -0.916 57.210 58.100 0.044 0.000 1.067 68 Y CB 2.238 40.728 38.460 0.051 0.000 1.199 68 Y HN 0.643 nan 8.280 nan 0.000 0.450 69 S N 0.295 116.100 115.700 0.176 0.000 2.573 69 S HA -0.005 4.465 4.470 -0.001 0.000 0.277 69 S C 0.488 175.158 174.600 0.117 0.000 1.346 69 S CA -0.427 57.844 58.200 0.117 0.000 1.034 69 S CB 0.798 64.056 63.200 0.097 0.000 0.879 69 S HN 0.701 nan 8.310 nan 0.000 0.528 70 D N 0.858 121.297 120.400 0.065 0.000 2.182 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 70 D C 1.905 178.207 176.300 0.002 0.000 0.986 70 D CA 1.515 55.534 54.000 0.032 0.000 0.847 70 D CB -0.332 40.474 40.800 0.010 0.000 0.942 70 D HN 0.761 nan 8.370 nan 0.000 0.467 71 Q N 0.989 120.794 119.800 0.007 0.000 2.084 71 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 71 Q C 1.682 177.674 176.000 -0.012 0.000 0.978 71 Q CA 1.527 57.299 55.803 -0.052 0.000 0.844 71 Q CB -0.079 28.668 28.738 0.014 0.000 0.898 71 Q HN 0.347 nan 8.270 nan 0.000 0.426 72 E N -0.061 120.236 120.200 0.162 0.000 2.007 72 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 72 E C 2.081 178.771 176.600 0.149 0.000 0.999 72 E CA 1.454 58.020 56.400 0.278 0.000 0.811 72 E CB -0.355 29.552 29.700 0.345 0.000 0.762 72 E HN 0.328 nan 8.360 nan 0.000 0.450 73 L N 0.943 122.210 121.223 0.074 0.000 2.103 73 L HA -0.325 4.014 4.340 -0.001 0.000 0.215 73 L C 2.566 179.420 176.870 -0.026 0.000 1.080 73 L CA 1.224 56.057 54.840 -0.012 0.000 0.764 73 L CB -0.703 41.355 42.059 -0.001 0.000 0.890 73 L HN 0.196 nan 8.230 nan 0.000 0.435 74 A N -0.489 122.292 122.820 -0.066 0.000 1.851 74 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 74 A C 2.043 179.568 177.584 -0.097 0.000 1.195 74 A CA 1.857 53.811 52.037 -0.138 0.000 0.622 74 A CB -1.010 17.821 19.000 -0.281 0.000 0.831 74 A HN 0.357 nan 8.150 nan 0.000 0.444 75 Y N -0.407 119.911 120.300 0.030 0.000 2.165 75 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 75 Y C 2.219 178.109 175.900 -0.017 0.000 1.155 75 Y CA 1.185 59.299 58.100 0.023 0.000 1.164 75 Y CB -0.843 37.651 38.460 0.057 0.000 0.978 75 Y HN 0.183 nan 8.280 nan 0.000 0.513 76 L N -0.012 121.281 121.223 0.116 0.000 1.989 76 L HA -0.278 4.061 4.340 -0.001 0.000 0.211 76 L C 2.439 179.306 176.870 -0.006 0.000 1.071 76 L CA 1.759 56.604 54.840 0.009 0.000 0.749 76 L CB -1.344 40.665 42.059 -0.083 0.000 0.890 76 L HN 0.273 nan 8.230 nan 0.000 0.431 77 Q N -0.863 118.931 119.800 -0.010 0.000 2.014 77 Q HA -0.287 4.052 4.340 -0.001 0.000 0.207 77 Q C 2.233 178.234 176.000 0.002 0.000 0.993 77 Q CA 2.023 57.819 55.803 -0.012 0.000 0.850 77 Q CB -0.282 28.446 28.738 -0.018 0.000 0.916 77 Q HN 0.620 nan 8.270 nan 0.000 0.417 78 Q N -0.548 119.264 119.800 0.020 0.000 2.152 78 Q HA -0.175 4.164 4.340 -0.001 0.000 0.206 78 Q C 2.080 178.088 176.000 0.014 0.000 0.985 78 Q CA 1.251 57.073 55.803 0.031 0.000 0.863 78 Q CB -0.411 28.373 28.738 0.076 0.000 0.904 78 Q HN 0.495 nan 8.270 nan 0.000 0.422 79 G N 0.820 109.623 108.800 0.005 0.000 2.448 79 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 79 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 79 G C 1.071 175.950 174.900 -0.034 0.000 1.127 79 G CA 0.709 45.786 45.100 -0.039 0.000 0.766 79 G HN 0.358 nan 8.290 nan 0.000 0.552 80 E N -0.304 119.886 120.200 -0.017 0.000 2.340 80 E HA 0.050 4.400 4.350 -0.001 0.000 0.198 80 E C 2.195 178.793 176.600 -0.003 0.000 0.961 80 E CA -0.065 56.329 56.400 -0.011 0.000 0.905 80 E CB 0.195 29.888 29.700 -0.011 0.000 0.884 80 E HN 0.489 nan 8.360 nan 0.000 0.491 81 E N 1.323 121.523 120.200 -0.000 0.000 2.077 81 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 81 E C 2.085 178.690 176.600 0.008 0.000 0.989 81 E CA 1.021 57.425 56.400 0.005 0.000 0.800 81 E CB -0.070 29.634 29.700 0.008 0.000 0.746 81 E HN 0.159 nan 8.360 nan 0.000 0.452 82 A N 0.952 123.774 122.820 0.004 0.000 1.969 82 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 82 A C 2.069 179.656 177.584 0.006 0.000 1.169 82 A CA 1.126 53.166 52.037 0.004 0.000 0.635 82 A CB -0.324 18.669 19.000 -0.010 0.000 0.810 82 A HN 0.189 nan 8.150 nan 0.000 0.445 83 M N -1.091 118.509 119.600 0.001 0.000 2.115 83 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 83 M C 2.409 178.721 176.300 0.020 0.000 1.079 83 M CA 1.591 56.897 55.300 0.009 0.000 1.143 83 M CB -0.222 32.381 32.600 0.004 0.000 1.332 83 M HN 0.465 nan 8.290 nan 0.000 0.421 84 Q N -0.032 119.778 119.800 0.017 0.000 2.112 84 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 84 Q C 2.044 178.060 176.000 0.026 0.000 0.987 84 Q CA 1.284 57.099 55.803 0.021 0.000 0.858 84 Q CB -0.154 28.593 28.738 0.015 0.000 0.905 84 Q HN 0.286 nan 8.270 nan 0.000 0.420 85 K N 0.099 120.513 120.400 0.024 0.000 2.155 85 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 85 K C 1.797 178.420 176.600 0.038 0.000 1.052 85 K CA 1.036 57.340 56.287 0.028 0.000 0.948 85 K CB -0.133 32.381 32.500 0.024 0.000 0.728 85 K HN 0.176 nan 8.250 nan 0.000 0.448 86 A N 0.702 123.545 122.820 0.039 0.000 1.930 86 A HA -0.028 4.291 4.320 -0.001 0.000 0.215 86 A C 2.254 179.874 177.584 0.060 0.000 1.176 86 A CA 0.761 52.826 52.037 0.048 0.000 0.632 86 A CB -0.391 18.635 19.000 0.043 0.000 0.819 86 A HN 0.200 nan 8.150 nan 0.000 0.445 87 L N -0.548 120.708 121.223 0.055 0.000 2.056 87 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 87 L C 2.756 179.668 176.870 0.071 0.000 1.078 87 L CA 1.062 55.939 54.840 0.062 0.000 0.749 87 L CB -0.755 41.334 42.059 0.050 0.000 0.901 87 L HN 0.464 nan 8.230 nan 0.000 0.433 88 G N 0.159 108.994 108.800 0.058 0.000 2.470 88 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.220 88 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.220 88 G C 1.542 176.489 174.900 0.078 0.000 1.121 88 G CA 0.483 45.615 45.100 0.054 0.000 0.766 88 G HN 0.350 nan 8.290 nan 0.000 0.553 89 I N -0.001 120.632 120.570 0.105 0.000 2.876 89 I HA 0.067 4.237 4.170 -0.001 0.000 0.264 89 I C 2.227 178.526 176.117 0.304 0.000 1.204 89 I CA 0.338 61.739 61.300 0.169 0.000 1.485 89 I CB 0.042 38.125 38.000 0.139 0.000 1.103 89 I HN 0.136 nan 8.210 nan 0.000 0.446 90 L N -0.791 120.573 121.223 0.236 0.000 2.298 90 L HA -0.004 4.335 4.340 -0.001 0.000 0.209 90 L C 2.592 179.617 176.870 0.258 0.000 1.084 90 L CA 0.493 55.520 54.840 0.311 0.000 0.816 90 L CB -0.445 41.712 42.059 0.163 0.000 0.967 90 L HN 0.134 nan 8.230 nan 0.000 0.460 91 S N 0.577 116.359 115.700 0.137 0.000 2.382 91 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 91 S C 1.322 175.931 174.600 0.015 0.000 1.027 91 S CA 0.870 59.110 58.200 0.067 0.000 0.991 91 S CB -0.354 62.870 63.200 0.040 0.000 0.823 91 S HN 0.365 nan 8.310 nan 0.000 0.469 92 N N 1.879 120.579 118.700 0.001 0.000 2.744 92 N HA 0.043 4.782 4.740 -0.001 0.000 0.290 92 N C 0.769 176.042 175.510 -0.396 0.000 1.206 92 N CA 0.062 53.029 53.050 -0.138 0.000 1.119 92 N CB 0.438 38.859 38.487 -0.111 0.000 1.449 92 N HN 0.440 nan 8.380 nan 0.000 0.514 93 Q N 1.918 121.501 119.800 -0.361 0.000 1.857 93 Q HA -0.088 4.252 4.340 -0.001 0.000 0.237 93 Q C -0.333 175.016 176.000 -1.085 0.000 1.004 93 Q CA 1.661 57.129 55.803 -0.558 0.000 0.881 93 Q CB -0.072 28.547 28.738 -0.198 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 -0.579 0.000 2.360 94 E HA 0.370 4.719 4.350 -0.001 0.000 0.269 94 E C 0.104 176.383 176.600 -0.535 0.000 1.022 94 E CA 0.556 56.672 56.400 -0.474 0.000 0.887 94 E CB 0.747 30.307 29.700 -0.234 0.000 0.990 94 E HN 0.629 nan 8.360 nan 0.000 0.426 95 G N 2.462 110.991 108.800 -0.452 0.000 2.935 95 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.213 95 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.213 95 G C -0.646 174.133 174.900 -0.202 0.000 0.984 95 G CA -0.830 44.070 45.100 -0.333 0.000 0.790 95 G HN 0.367 nan 8.290 nan 0.000 0.538 96 W N 2.054 123.329 121.300 -0.041 0.000 2.261 96 W HA 0.744 5.403 4.660 -0.001 0.000 0.323 96 W C 0.454 176.943 176.519 -0.050 0.000 1.243 96 W CA -0.597 56.716 57.345 -0.054 0.000 1.210 96 W CB 0.847 30.277 29.460 -0.050 0.000 1.149 96 W HN -0.062 nan 8.180 nan 0.000 0.562 97 K N 1.347 121.847 120.400 0.166 0.000 2.583 97 K HA 0.311 4.631 4.320 -0.001 0.000 0.266 97 K C -0.263 176.381 176.600 0.073 0.000 1.037 97 K CA -0.414 55.920 56.287 0.078 0.000 0.996 97 K CB 0.372 32.885 32.500 0.022 0.000 1.307 97 K HN 0.208 nan 8.250 nan 0.000 0.502 98 K N 0.561 120.984 120.400 0.038 0.000 2.427 98 K HA 0.187 4.506 4.320 -0.001 0.000 0.252 98 K C -0.373 176.240 176.600 0.022 0.000 0.931 98 K CA -0.259 56.047 56.287 0.032 0.000 0.793 98 K CB 1.244 33.767 32.500 0.039 0.000 1.211 98 K HN 0.379 nan 8.250 nan 0.000 0.426 99 E N 0.584 120.800 120.200 0.026 0.000 2.364 99 E HA 0.089 4.438 4.350 -0.001 0.000 0.203 99 E C -0.247 176.381 176.600 0.048 0.000 0.888 99 E CA 0.263 56.691 56.400 0.047 0.000 0.989 99 E CB 1.284 31.040 29.700 0.093 0.000 0.985 99 E HN 0.468 nan 8.360 nan 0.000 0.499 100 S N -0.134 115.590 115.700 0.041 0.000 2.588 100 S HA 0.424 4.893 4.470 -0.001 0.000 0.269 100 S C -2.012 172.606 174.600 0.030 0.000 1.157 100 S CA -0.567 57.654 58.200 0.035 0.000 0.824 100 S CB 1.649 64.871 63.200 0.037 0.000 1.126 100 S HN -0.018 nan 8.310 nan 0.000 0.464 101 Q N 2.498 122.315 119.800 0.028 0.000 2.526 101 Q HA 0.411 4.750 4.340 -0.001 0.000 0.238 101 Q C -1.543 174.471 176.000 0.024 0.000 0.866 101 Q CA -0.449 55.370 55.803 0.026 0.000 0.801 101 Q CB 1.123 29.875 28.738 0.025 0.000 1.380 101 Q HN 0.593 nan 8.270 nan 0.000 0.446 102 Q N 1.744 121.560 119.800 0.025 0.000 2.249 102 Q HA 0.248 4.588 4.340 -0.001 0.000 0.226 102 Q C -0.069 175.942 176.000 0.018 0.000 0.983 102 Q CA -0.320 55.496 55.803 0.022 0.000 0.930 102 Q CB 0.888 29.641 28.738 0.025 0.000 1.193 102 Q HN 0.626 nan 8.270 nan 0.000 0.508 103 D N 0.365 120.773 120.400 0.014 0.000 2.264 103 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 103 D C 0.591 176.898 176.300 0.011 0.000 0.966 103 D CA 0.919 54.926 54.000 0.011 0.000 0.864 103 D CB 0.087 40.891 40.800 0.007 0.000 0.933 103 D HN 0.396 nan 8.370 nan 0.000 0.499 104 N N -0.453 118.255 118.700 0.012 0.000 2.398 104 N HA 0.194 4.933 4.740 -0.001 0.000 0.188 104 N C 1.176 176.697 175.510 0.018 0.000 1.122 104 N CA 0.715 53.772 53.050 0.012 0.000 0.866 104 N CB 0.774 39.267 38.487 0.009 0.000 0.970 104 N HN 0.183 nan 8.380 nan 0.000 0.462 105 G N 0.154 108.967 108.800 0.021 0.000 2.141 105 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.242 105 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.242 105 G C -0.839 174.079 174.900 0.031 0.000 0.982 105 G CA -0.249 44.866 45.100 0.025 0.000 0.662 105 G HN 0.261 nan 8.290 nan 0.000 0.527 106 D N 0.856 121.275 120.400 0.033 0.000 2.350 106 D HA 0.555 5.195 4.640 -0.001 0.000 0.249 106 D C 0.665 176.988 176.300 0.038 0.000 1.119 106 D CA 0.530 54.556 54.000 0.042 0.000 0.886 106 D CB 0.976 41.806 40.800 0.049 0.000 1.195 106 D HN 0.456 nan 8.370 nan 0.000 0.437 107 K N 0.284 120.706 120.400 0.037 0.000 2.435 107 K HA 0.688 5.007 4.320 -0.001 0.000 0.251 107 K C -1.226 175.381 176.600 0.011 0.000 0.954 107 K CA -0.990 55.312 56.287 0.024 0.000 0.820 107 K CB 2.668 35.181 32.500 0.021 0.000 1.292 107 K HN 0.040 nan 8.250 nan 0.000 0.436 108 V N 3.593 123.510 119.914 0.006 0.000 2.445 108 V HA 0.285 4.405 4.120 -0.001 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 -0.005 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 2.440 121.971 119.600 -0.116 0.000 2.283 109 M HA 0.628 5.107 4.480 -0.001 0.000 0.314 109 M C 0.226 176.392 176.300 -0.223 0.000 1.153 109 M CA 0.162 55.372 55.300 -0.150 0.000 1.084 109 M CB 1.482 33.922 32.600 -0.267 0.000 1.468 109 M HN 0.535 nan 8.290 nan 0.000 0.474 110 S N 0.424 116.022 115.700 -0.170 0.000 2.595 110 S HA 0.782 5.252 4.470 -0.001 0.000 0.281 110 S C -0.998 173.565 174.600 -0.061 0.000 1.117 110 S CA -0.918 57.118 58.200 -0.273 0.000 0.873 110 S CB 3.174 66.153 63.200 -0.368 0.000 1.108 110 S HN 0.585 nan 8.310 nan 0.000 0.477 111 K N 0.883 121.227 120.400 -0.094 0.000 2.589 111 K HA 0.385 4.704 4.320 -0.001 0.000 0.265 111 K C -2.072 174.508 176.600 -0.033 0.000 0.935 111 K CA -0.471 55.848 56.287 0.053 0.000 0.850 111 K CB 1.353 34.059 32.500 0.342 0.000 1.372 111 K HN 0.407 nan 8.250 nan 0.000 0.420 112 V N 3.993 123.892 119.914 -0.024 0.000 2.284 112 V HA 0.178 4.297 4.120 -0.001 0.000 0.260 112 V C -0.068 176.018 176.094 -0.013 0.000 1.084 112 V CA -0.727 61.551 62.300 -0.036 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 8.541 128.452 119.914 -0.005 0.000 2.555 113 V HA 0.120 4.240 4.120 -0.001 0.000 0.286 113 V C -0.924 175.167 176.094 -0.004 0.000 1.044 113 V CA -0.879 61.425 62.300 0.006 0.000 1.026 113 V CB 1.294 33.129 31.823 0.019 0.000 0.981 113 V HN 0.635 nan 8.190 nan 0.000 0.480 114 P HA -0.144 nan 4.420 nan 0.000 0.214 114 P C 1.026 178.323 177.300 -0.006 0.000 1.163 114 P CA 1.292 64.387 63.100 -0.008 0.000 0.889 114 P CB 0.226 31.921 31.700 -0.009 0.000 0.790 115 D N -1.026 119.374 120.400 -0.001 0.000 2.078 115 D HA -0.103 4.536 4.640 -0.001 0.000 0.193 115 D C 1.897 178.198 176.300 0.002 0.000 0.990 115 D CA 1.194 55.195 54.000 0.002 0.000 0.827 115 D CB -1.002 39.802 40.800 0.007 0.000 0.975 115 D HN 0.004 nan 8.370 nan 0.000 0.451 116 V N -0.823 119.094 119.914 0.004 0.000 2.504 116 V HA 0.492 4.611 4.120 -0.001 0.000 0.215 116 V C 1.454 177.544 176.094 -0.006 0.000 1.123 116 V CA 1.296 63.598 62.300 0.003 0.000 1.143 116 V CB -0.531 31.297 31.823 0.008 0.000 0.743 116 V HN 0.438 nan 8.190 nan 0.000 0.494 117 G N -0.852 107.941 108.800 -0.013 0.000 2.498 117 G HA2 0.198 4.157 3.960 -0.001 0.000 0.181 117 G HA3 0.198 4.157 3.960 -0.001 0.000 0.181 117 G C -1.146 173.725 174.900 -0.048 0.000 1.169 117 G CA -0.409 44.675 45.100 -0.026 0.000 0.992 117 G HN 0.274 nan 8.290 nan 0.000 0.490 118 K N 0.874 121.231 120.400 -0.072 0.000 2.349 118 K HA 0.500 4.819 4.320 -0.001 0.000 0.289 118 K C 0.253 176.728 176.600 -0.210 0.000 1.064 118 K CA -0.280 55.911 56.287 -0.159 0.000 0.947 118 K CB 0.500 32.893 32.500 -0.178 0.000 1.007 118 K HN 0.740 nan 8.250 nan 0.000 0.478 119 V N 1.354 121.104 119.914 -0.273 0.000 2.994 119 V HA 0.676 4.795 4.120 -0.001 0.000 0.318 119 V C -0.928 174.867 176.094 -0.499 0.000 1.085 119 V CA -0.986 61.177 62.300 -0.228 0.000 0.998 119 V CB 1.194 32.954 31.823 -0.105 0.000 1.063 119 V HN 0.519 nan 8.190 nan 0.000 0.447 120 F N 1.090 120.903 119.950 -0.229 0.000 2.507 120 F HA 0.714 5.240 4.527 -0.001 0.000 0.325 120 F C 0.304 175.876 175.800 -0.379 0.000 1.116 120 F CA -0.600 57.227 58.000 -0.289 0.000 0.930 120 F CB 1.935 40.751 39.000 -0.307 0.000 1.146 120 F HN 0.511 nan 8.300 nan 0.000 0.447 121 R N 4.177 124.521 120.500 -0.260 0.000 2.337 121 R HA 0.472 4.811 4.340 -0.001 0.000 0.319 121 R C -1.400 174.762 176.300 -0.229 0.000 0.954 121 R CA -0.601 55.289 56.100 -0.350 0.000 0.840 121 R CB 0.963 30.859 30.300 -0.673 0.000 1.164 121 R HN 0.807 nan 8.270 nan 0.000 0.472 122 L N 4.230 125.365 121.223 -0.147 0.000 2.281 122 L HA 0.262 4.602 4.340 -0.001 0.000 0.285 122 L C -0.505 176.384 176.870 0.032 0.000 1.074 122 L CA -0.219 54.611 54.840 -0.016 0.000 0.817 122 L CB 0.853 42.975 42.059 0.105 0.000 1.168 122 L HN 0.568 nan 8.230 nan 0.000 0.434 123 E N 5.437 125.649 120.200 0.021 0.000 2.063 123 E HA 0.373 4.722 4.350 -0.001 0.000 0.265 123 E C -1.100 175.540 176.600 0.066 0.000 0.919 123 E CA -0.195 56.226 56.400 0.034 0.000 0.756 123 E CB 1.949 31.652 29.700 0.005 0.000 1.120 123 E HN 0.264 nan 8.360 nan 0.000 0.414 124 V N 2.686 122.655 119.914 0.093 0.000 2.760 124 V HA 0.384 4.503 4.120 -0.001 0.000 0.309 124 V C -0.723 175.420 176.094 0.081 0.000 1.077 124 V CA -0.940 61.414 62.300 0.091 0.000 0.910 124 V CB 2.808 34.705 31.823 0.123 0.000 1.008 124 V HN 0.386 nan 8.190 nan 0.000 0.424 125 V N 5.825 125.775 119.914 0.060 0.000 2.628 125 V HA 0.820 4.939 4.120 -0.001 0.000 0.306 125 V C -0.911 175.202 176.094 0.031 0.000 1.045 125 V CA -0.279 62.051 62.300 0.051 0.000 0.905 125 V CB 2.112 33.962 31.823 0.046 0.000 0.997 125 V HN 0.729 nan 8.190 nan 0.000 0.436 126 V N 4.784 124.711 119.914 0.022 0.000 2.769 126 V HA 0.577 4.696 4.120 -0.001 0.000 0.312 126 V C 0.034 176.124 176.094 -0.008 0.000 1.061 126 V CA -0.534 61.764 62.300 -0.003 0.000 0.931 126 V CB 2.275 34.085 31.823 -0.021 0.000 1.010 126 V HN 0.971 nan 8.190 nan 0.000 0.433 127 D N 4.575 124.964 120.400 -0.018 0.000 2.856 127 D HA 0.195 4.834 4.640 -0.001 0.000 0.242 127 D C -0.073 176.211 176.300 -0.027 0.000 1.226 127 D CA 0.344 54.333 54.000 -0.018 0.000 0.855 127 D CB 0.205 40.994 40.800 -0.020 0.000 1.065 127 D HN 0.461 nan 8.370 nan 0.000 0.462 128 Q N 0.121 119.903 119.800 -0.029 0.000 2.421 128 Q HA 0.372 4.712 4.340 -0.001 0.000 0.280 128 Q C -2.649 173.335 176.000 -0.028 0.000 1.085 128 Q CA -2.062 53.718 55.803 -0.037 0.000 0.807 128 Q CB 2.367 31.070 28.738 -0.059 0.000 1.405 128 Q HN -0.090 nan 8.270 nan 0.000 0.419 129 P HA -0.023 nan 4.420 nan 0.000 0.266 129 P C 0.598 177.889 177.300 -0.015 0.000 1.186 129 P CA 0.412 63.498 63.100 -0.023 0.000 0.767 129 P CB 0.540 32.224 31.700 -0.026 0.000 0.820 130 M N 2.406 121.999 119.600 -0.012 0.000 2.077 130 M HA -0.192 4.287 4.480 -0.001 0.000 0.261 130 M C 1.714 178.031 176.300 0.028 0.000 1.070 130 M CA 1.934 57.238 55.300 0.006 0.000 1.125 130 M CB -0.414 32.180 32.600 -0.010 0.000 1.339 130 M HN 0.193 nan 8.290 nan 0.000 0.409 131 E N 0.428 120.630 120.200 0.004 0.000 2.160 131 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 131 E C 2.039 178.680 176.600 0.068 0.000 0.991 131 E CA 1.282 57.692 56.400 0.016 0.000 0.810 131 E CB -0.090 29.589 29.700 -0.036 0.000 0.742 131 E HN 0.351 nan 8.360 nan 0.000 0.466 132 R N -0.383 120.132 120.500 0.024 0.000 2.073 132 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 132 R C 2.186 178.488 176.300 0.003 0.000 1.134 132 R CA 0.929 57.031 56.100 0.004 0.000 0.952 132 R CB -0.716 29.564 30.300 -0.033 0.000 0.850 132 R HN 0.242 nan 8.270 nan 0.000 0.433 133 L N -0.243 120.983 121.223 0.005 0.000 2.079 133 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 133 L C 2.216 179.113 176.870 0.045 0.000 1.081 133 L CA 1.506 56.341 54.840 -0.007 0.000 0.752 133 L CB -0.990 41.074 42.059 0.008 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 -0.019 0.000 2.036 134 Y HA -0.348 4.201 4.550 -0.001 0.000 0.273 134 Y C 2.670 178.568 175.900 -0.003 0.000 1.135 134 Y CA 2.303 60.402 58.100 -0.002 0.000 1.106 134 Y CB -0.396 38.062 38.460 -0.002 0.000 0.976 134 Y HN 0.454 nan 8.280 nan 0.000 0.483 135 E N -0.780 119.528 120.200 0.180 0.000 2.160 135 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 135 E C 1.808 178.390 176.600 -0.028 0.000 0.991 135 E CA 1.592 58.029 56.400 0.062 0.000 0.810 135 E CB -0.426 29.335 29.700 0.102 0.000 0.742 135 E HN 0.491 nan 8.360 nan 0.000 0.466 136 E N 0.011 120.193 120.200 -0.030 0.000 2.285 136 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 136 E C 1.702 178.319 176.600 0.029 0.000 0.997 136 E CA 0.407 56.780 56.400 -0.045 0.000 0.845 136 E CB 0.210 29.815 29.700 -0.157 0.000 0.782 136 E HN 0.284 nan 8.360 nan 0.000 0.491 137 L N -0.800 120.415 121.223 -0.013 0.000 2.470 137 L HA -0.019 4.320 4.340 -0.001 0.000 0.219 137 L C 1.904 178.741 176.870 -0.055 0.000 1.071 137 L CA 0.491 55.357 54.840 0.043 0.000 0.850 137 L CB 0.539 42.611 42.059 0.023 0.000 1.040 137 L HN -0.011 nan 8.230 nan 0.000 0.475 138 V N -4.999 114.790 119.914 -0.208 0.000 3.054 138 V HA 0.177 4.296 4.120 -0.001 0.000 0.227 138 V C 1.886 177.829 176.094 -0.252 0.000 1.252 138 V CA 0.473 62.616 62.300 -0.262 0.000 1.279 138 V CB -0.509 31.048 31.823 -0.444 0.000 1.118 138 V HN 0.229 nan 8.190 nan 0.000 0.504 139 E N 1.244 121.284 120.200 -0.267 0.000 2.209 139 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 139 E C 1.539 178.080 176.600 -0.100 0.000 0.993 139 E CA 1.421 57.732 56.400 -0.148 0.000 0.819 139 E CB 0.087 29.763 29.700 -0.039 0.000 0.745 139 E HN 0.661 nan 8.360 nan 0.000 0.477 140 R N -0.348 120.111 120.500 -0.068 0.000 2.690 140 R HA 0.190 4.530 4.340 -0.001 0.000 0.419 140 R C 1.531 177.845 176.300 0.024 0.000 1.090 140 R CA -0.020 56.072 56.100 -0.014 0.000 1.064 140 R CB 0.216 30.528 30.300 0.020 0.000 1.391 140 R HN 0.264 nan 8.270 nan 0.000 0.586 141 M N -1.133 118.452 119.600 -0.025 0.000 2.296 141 M HA 0.036 4.516 4.480 -0.001 0.000 0.265 141 M C 1.126 177.410 176.300 -0.026 0.000 1.064 141 M CA 1.629 56.927 55.300 -0.003 0.000 1.109 141 M CB -0.073 32.502 32.600 -0.042 0.000 1.396 141 M HN 0.022 nan 8.290 nan 0.000 0.430 142 E N 1.227 121.400 120.200 -0.044 0.000 2.209 142 E HA -0.127 4.222 4.350 -0.001 0.000 0.196 142 E C 1.730 178.310 176.600 -0.033 0.000 0.993 142 E CA 1.301 57.675 56.400 -0.044 0.000 0.819 142 E CB -0.065 29.606 29.700 -0.048 0.000 0.745 142 E HN 0.752 nan 8.360 nan 0.000 0.477 143 A N 0.852 123.670 122.820 -0.003 0.000 2.387 143 A HA 0.104 4.423 4.320 -0.001 0.000 0.234 143 A C 1.820 179.407 177.584 0.005 0.000 1.253 143 A CA -0.264 51.782 52.037 0.014 0.000 0.894 143 A CB -0.386 18.646 19.000 0.054 0.000 0.963 143 A HN 0.281 nan 8.150 nan 0.000 0.508 144 M N -1.376 118.194 119.600 -0.051 0.000 2.630 144 M HA 0.103 4.582 4.480 -0.001 0.000 0.254 144 M C 1.415 177.253 176.300 -0.770 0.000 1.092 144 M CA 1.537 56.616 55.300 -0.368 0.000 1.087 144 M CB -0.318 32.169 32.600 -0.189 0.000 1.453 144 M HN 0.148 nan 8.290 nan 0.000 0.509 145 G N 0.750 109.324 108.800 -0.376 0.000 2.744 145 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.211 145 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.211 145 G C 1.178 175.916 174.900 -0.270 0.000 1.143 145 G CA 0.326 45.239 45.100 -0.313 0.000 0.788 145 G HN 0.658 nan 8.290 nan 0.000 0.534 146 E N 0.179 120.239 120.200 -0.233 0.000 2.014 146 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 146 E C 1.973 178.538 176.600 -0.057 0.000 0.980 146 E CA 0.885 57.238 56.400 -0.078 0.000 0.807 146 E CB -0.239 29.497 29.700 0.060 0.000 0.770 146 E HN 0.744 nan 8.360 nan 0.000 0.451 147 W N 1.008 122.284 121.300 -0.039 0.000 3.434 147 W HA 0.290 4.949 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 -0.366 56.956 57.345 -0.037 0.000 1.731 147 W CB -0.344 29.100 29.460 -0.028 0.000 1.070 147 W HN -0.125 nan 8.180 nan 0.000 0.726 148 N N 1.679 120.093 118.700 -0.477 0.000 2.519 148 N HA 0.244 4.983 4.740 -0.001 0.000 0.286 148 N C -2.226 173.043 175.510 -0.402 0.000 1.079 148 N CA -2.093 50.614 53.050 -0.570 0.000 0.878 148 N CB 2.254 40.277 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 0.566 177.776 177.300 -0.150 0.000 1.150 149 P CA 0.832 63.803 63.100 -0.215 0.000 0.814 149 P CB 0.463 32.063 31.700 -0.168 0.000 0.787 150 N N -0.482 118.125 118.700 -0.156 0.000 2.519 150 N HA -0.036 4.703 4.740 -0.001 0.000 0.186 150 N C 0.387 175.869 175.510 -0.047 0.000 1.062 150 N CA 0.629 53.645 53.050 -0.056 0.000 0.910 150 N CB -0.484 38.007 38.487 0.006 0.000 0.958 150 N HN 0.174 nan 8.380 nan 0.000 0.445 151 V N -2.802 117.046 119.914 -0.109 0.000 2.656 151 V HA 0.452 4.571 4.120 -0.001 0.000 0.307 151 V C 0.813 176.842 176.094 -0.108 0.000 1.051 151 V CA -1.004 61.240 62.300 -0.093 0.000 0.893 151 V CB 2.629 34.373 31.823 -0.133 0.000 0.999 151 V HN -0.193 nan 8.190 nan 0.000 0.426 152 K N 2.195 122.553 120.400 -0.070 0.000 2.190 152 K HA 0.349 4.669 4.320 -0.001 0.000 0.202 152 K C 0.518 177.083 176.600 -0.059 0.000 1.045 152 K CA 0.768 57.018 56.287 -0.061 0.000 0.976 152 K CB 0.406 32.884 32.500 -0.036 0.000 0.849 152 K HN 0.912 nan 8.250 nan 0.000 0.468 153 E N 0.341 120.511 120.200 -0.050 0.000 2.347 153 E HA 0.242 4.591 4.350 -0.001 0.000 0.285 153 E C -1.808 174.771 176.600 -0.035 0.000 0.925 153 E CA -0.587 55.793 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 3.978 124.524 120.570 -0.040 0.000 2.410 154 I HA 0.379 4.548 4.170 -0.001 0.000 0.286 154 I C -0.561 175.552 176.117 -0.007 0.000 1.009 154 I CA -0.566 60.714 61.300 -0.034 0.000 1.111 154 I CB 1.491 39.453 38.000 -0.062 0.000 1.262 154 I HN 0.178 nan 8.210 nan 0.000 0.443 155 K N 5.259 125.677 120.400 0.031 0.000 2.426 155 K HA 0.512 4.832 4.320 -0.001 0.000 0.254 155 K C -1.040 175.563 176.600 0.005 0.000 0.936 155 K CA -0.802 55.499 56.287 0.023 0.000 0.801 155 K CB 2.573 35.103 32.500 0.051 0.000 1.139 155 K HN 0.237 nan 8.250 nan 0.000 0.424 156 V N 6.037 125.932 119.914 -0.032 0.000 2.403 156 V HA 0.029 4.148 4.120 -0.001 0.000 0.265 156 V C 1.871 177.916 176.094 -0.082 0.000 1.034 156 V CA 0.093 62.362 62.300 -0.050 0.000 1.036 156 V CB -0.089 31.678 31.823 -0.093 0.000 1.032 156 V HN 0.662 nan 8.190 nan 0.000 0.478 157 L N 3.075 124.200 121.223 -0.164 0.000 2.156 157 L HA 0.073 4.413 4.340 -0.001 0.000 0.208 157 L C 1.044 177.789 176.870 -0.208 0.000 1.095 157 L CA 1.125 55.802 54.840 -0.272 0.000 0.770 157 L CB -0.100 41.541 42.059 -0.696 0.000 0.914 157 L HN 0.758 nan 8.230 nan 0.000 0.439 158 Q N -0.175 119.514 119.800 -0.185 0.000 2.541 158 Q HA 0.247 4.586 4.340 -0.001 0.000 0.259 158 Q C -1.607 174.396 176.000 0.005 0.000 0.974 158 Q CA -0.593 55.174 55.803 -0.060 0.000 0.955 158 Q CB 1.772 30.503 28.738 -0.011 0.000 1.517 158 Q HN 0.007 nan 8.270 nan 0.000 0.412 159 K N 3.617 124.046 120.400 0.048 0.000 2.185 159 K HA 0.591 4.910 4.320 -0.001 0.000 0.269 159 K C -0.651 176.029 176.600 0.133 0.000 0.987 159 K CA -0.393 55.959 56.287 0.108 0.000 0.865 159 K CB 1.174 33.701 32.500 0.045 0.000 1.090 159 K HN 0.447 nan 8.250 nan 0.000 0.450 160 I N 1.811 122.486 120.570 0.176 0.000 2.465 160 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 160 I C 0.895 177.150 176.117 0.230 0.000 1.014 160 I CA -0.558 60.871 61.300 0.215 0.000 1.093 160 I CB 1.619 39.747 38.000 0.213 0.000 1.267 160 I HN 0.894 nan 8.210 nan 0.000 0.431 161 G N 5.628 114.621 108.800 0.321 0.000 2.596 161 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.295 161 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.295 161 G C 0.483 175.494 174.900 0.184 0.000 1.240 161 G CA 0.691 45.966 45.100 0.292 0.000 0.985 161 G HN 0.630 nan 8.290 nan 0.000 0.555 162 K N -0.188 120.303 120.400 0.151 0.000 2.329 162 K HA 0.274 4.593 4.320 -0.001 0.000 0.198 162 K C 2.033 178.730 176.600 0.161 0.000 1.085 162 K CA 1.358 57.723 56.287 0.131 0.000 0.961 162 K CB 0.078 32.641 32.500 0.105 0.000 0.971 162 K HN 0.373 nan 8.250 nan 0.000 0.502 163 D N 0.019 120.510 120.400 0.152 0.000 2.414 163 D HA -0.013 4.626 4.640 -0.001 0.000 0.237 163 D C 0.431 176.853 176.300 0.204 0.000 0.975 163 D CA 0.923 55.027 54.000 0.172 0.000 0.917 163 D CB -0.302 40.553 40.800 0.092 0.000 1.061 163 D HN 0.223 nan 8.370 nan 0.000 0.480 164 T N -0.388 114.225 114.554 0.098 0.000 2.868 164 T HA 0.486 4.835 4.350 -0.001 0.000 0.292 164 T C 0.023 174.791 174.700 0.114 0.000 1.028 164 T CA -0.622 61.452 62.100 -0.044 0.000 1.059 164 T CB 0.711 69.554 68.868 -0.042 0.000 0.991 164 T HN 0.162 nan 8.240 nan 0.000 0.531 165 F N -1.503 118.417 119.950 -0.050 0.000 2.740 165 F HA 0.594 5.120 4.527 -0.001 0.000 0.312 165 F C -1.752 173.952 175.800 -0.161 0.000 1.121 165 F CA -1.730 56.213 58.000 -0.095 0.000 0.977 165 F CB 0.514 39.469 39.000 -0.076 0.000 1.265 165 F HN 0.560 nan 8.300 nan 0.000 0.443 166 I N 2.380 122.900 120.570 -0.083 0.000 2.392 166 I HA 0.674 4.844 4.170 -0.001 0.000 0.295 166 I C -0.083 175.945 176.117 -0.148 0.000 0.985 166 I CA -0.656 60.489 61.300 -0.257 0.000 1.221 166 I CB 2.174 39.823 38.000 -0.585 0.000 1.366 166 I HN 0.850 nan 8.210 nan 0.000 0.467 167 T N 0.663 115.155 114.554 -0.104 0.000 2.906 167 T HA 0.409 4.758 4.350 -0.001 0.000 0.295 167 T C -0.936 173.771 174.700 0.012 0.000 1.061 167 T CA -0.778 61.307 62.100 -0.025 0.000 1.000 167 T CB 1.670 70.564 68.868 0.044 0.000 1.103 167 T HN 0.637 nan 8.240 nan 0.000 0.486 168 H N 0.742 119.783 119.070 -0.049 0.000 2.691 168 H HA 0.485 5.041 4.556 -0.001 0.000 0.281 168 H C -0.347 175.008 175.328 0.045 0.000 1.121 168 H CA -0.432 55.620 56.048 0.006 0.000 1.254 168 H CB 0.668 30.424 29.762 -0.010 0.000 1.390 168 H HN 0.795 nan 8.280 nan 0.000 0.491 169 E N 5.554 125.637 120.200 -0.194 0.000 2.044 169 E HA 0.168 4.517 4.350 -0.001 0.000 0.282 169 E C -1.064 175.445 176.600 -0.153 0.000 1.031 169 E CA -0.973 55.369 56.400 -0.098 0.000 0.824 169 E CB 0.419 30.144 29.700 0.042 0.000 1.076 169 E HN 0.487 nan 8.360 nan 0.000 0.395 170 L N 4.912 126.002 121.223 -0.222 0.000 2.268 170 L HA 0.471 4.810 4.340 -0.001 0.000 0.289 170 L C -0.725 176.119 176.870 -0.043 0.000 1.064 170 L CA -0.110 54.630 54.840 -0.167 0.000 0.824 170 L CB 0.701 42.708 42.059 -0.086 0.000 1.202 170 L HN 0.549 nan 8.230 nan 0.000 0.433 171 A N 4.584 127.406 122.820 0.003 0.000 2.306 171 A HA 0.857 5.177 4.320 -0.001 0.000 0.314 171 A C 0.047 177.630 177.584 -0.002 0.000 1.164 171 A CA -0.161 51.905 52.037 0.049 0.000 0.822 171 A CB 0.745 19.866 19.000 0.202 0.000 1.130 171 A HN 0.996 nan 8.150 nan 0.000 0.496 172 A N 1.772 124.588 122.820 -0.007 0.000 2.322 172 A HA 0.580 4.900 4.320 -0.001 0.000 0.269 172 A C 0.425 178.006 177.584 -0.005 0.000 1.094 172 A CA -0.383 51.645 52.037 -0.015 0.000 0.807 172 A CB -0.060 18.926 19.000 -0.024 0.000 1.047 172 A HN 0.961 nan 8.150 nan 0.000 0.487 178 L N 0.407 121.637 121.223 0.011 0.000 2.529 178 L HA 0.303 4.642 4.340 -0.001 0.000 0.223 178 L C 0.515 177.394 176.870 0.016 0.000 1.113 178 L CA 0.724 55.572 54.840 0.013 0.000 0.861 178 L CB 0.335 42.403 42.059 0.016 0.000 1.012 178 L HN -0.096 nan 8.230 nan 0.000 0.461 179 V N 0.524 120.446 119.914 0.014 0.000 2.350 179 V HA 0.546 4.665 4.120 -0.001 0.000 0.276 179 V C 0.978 177.076 176.094 0.007 0.000 1.028 179 V CA -0.931 61.378 62.300 0.014 0.000 0.860 179 V CB 0.569 32.399 31.823 0.012 0.000 0.990 179 V HN 0.263 nan 8.190 nan 0.000 0.453 180 G N 6.486 115.291 108.800 0.008 0.000 2.559 180 G HA2 0.289 4.248 3.960 -0.001 0.000 0.235 180 G HA3 0.289 4.248 3.960 -0.001 0.000 0.235 180 G C -2.526 172.364 174.900 -0.017 0.000 1.266 180 G CA -0.666 44.432 45.100 -0.003 0.000 0.847 180 G HN 0.560 nan 8.290 nan 0.000 0.583 181 P HA 0.202 nan 4.420 nan 0.000 0.268 181 P C -0.232 177.018 177.300 -0.083 0.000 1.205 181 P CA 0.286 63.360 63.100 -0.043 0.000 0.771 181 P CB 0.596 32.275 31.700 -0.035 0.000 0.858 182 R N 1.859 122.276 120.500 -0.138 0.000 2.604 182 R HA 0.408 4.747 4.340 -0.001 0.000 0.281 182 R C -0.728 175.276 176.300 -0.495 0.000 1.020 182 R CA -0.810 55.116 56.100 -0.291 0.000 0.899 182 R CB 2.002 32.119 30.300 -0.306 0.000 1.205 182 R HN 0.509 nan 8.270 nan 0.000 0.450 183 D N 1.482 121.525 120.400 -0.594 0.000 2.414 183 D HA 0.505 5.145 4.640 -0.001 0.000 0.241 183 D C -0.759 174.985 176.300 -0.926 0.000 1.008 183 D CA -0.512 53.111 54.000 -0.628 0.000 1.001 183 D CB 1.090 41.747 40.800 -0.237 0.000 1.277 183 D HN 0.246 nan 8.370 nan 0.000 0.538 184 F N -1.109 118.761 119.950 -0.132 0.000 2.591 184 F HA 0.469 4.995 4.527 -0.001 0.000 0.309 184 F C -0.527 175.280 175.800 0.012 0.000 1.098 184 F CA -1.143 56.859 58.000 0.004 0.000 0.937 184 F CB 2.601 41.666 39.000 0.108 0.000 1.250 184 F HN 0.045 nan 8.300 nan 0.000 0.447 185 V N 2.416 122.503 119.914 0.289 0.000 2.380 185 V HA 0.599 4.718 4.120 -0.001 0.000 0.286 185 V C -0.782 175.412 176.094 0.168 0.000 1.015 185 V CA -0.355 62.082 62.300 0.229 0.000 0.834 185 V CB 1.286 33.266 31.823 0.262 0.000 1.009 185 V HN 0.833 nan 8.190 nan 0.000 0.428 186 S N 2.826 118.572 115.700 0.076 0.000 2.569 186 S HA 0.673 5.142 4.470 -0.001 0.000 0.280 186 S C -0.673 173.881 174.600 -0.076 0.000 1.111 186 S CA -0.565 57.651 58.200 0.026 0.000 0.887 186 S CB 2.459 65.652 63.200 -0.011 0.000 1.095 186 S HN 0.503 nan 8.310 nan 0.000 0.476 187 V N 2.856 122.725 119.914 -0.074 0.000 2.716 187 V HA 0.787 4.906 4.120 -0.001 0.000 0.304 187 V C -0.928 175.018 176.094 -0.247 0.000 1.053 187 V CA -0.436 61.765 62.300 -0.165 0.000 0.984 187 V CB 1.069 32.864 31.823 -0.047 0.000 1.021 187 V HN 0.951 nan 8.190 nan 0.000 0.467 188 R N 4.427 124.647 120.500 -0.468 0.000 2.604 188 R HA 0.568 4.908 4.340 -0.001 0.000 0.270 188 R C -1.646 174.215 176.300 -0.732 0.000 1.052 188 R CA -0.626 55.142 56.100 -0.553 0.000 0.902 188 R CB 0.884 30.846 30.300 -0.563 0.000 1.233 188 R HN 0.641 nan 8.270 nan 0.000 0.455 189 C N 2.083 121.153 119.300 -0.384 0.000 2.322 189 C HA 0.782 5.241 4.460 -0.001 0.000 0.324 189 C C 0.339 175.275 174.990 -0.090 0.000 1.284 189 C CA -0.136 58.746 59.018 -0.227 0.000 1.606 189 C CB 0.520 28.197 27.740 -0.106 0.000 2.251 189 C HN 0.898 nan 8.230 nan 0.000 0.502 190 A N 6.651 129.504 122.820 0.055 0.000 3.056 190 A HA 0.423 4.742 4.320 -0.001 0.000 0.328 190 A C 0.197 177.893 177.584 0.186 0.000 1.233 190 A CA -0.269 51.870 52.037 0.170 0.000 0.965 190 A CB -0.168 19.015 19.000 0.305 0.000 1.123 190 A HN 0.891 nan 8.150 nan 0.000 0.502 191 K N 0.513 120.986 120.400 0.122 0.000 2.127 191 K HA 0.678 4.997 4.320 -0.001 0.000 0.240 191 K C -0.587 176.080 176.600 0.112 0.000 1.024 191 K CA -0.544 55.805 56.287 0.104 0.000 0.918 191 K CB 0.985 33.522 32.500 0.062 0.000 1.108 191 K HN 0.697 nan 8.250 nan 0.000 0.485 192 R N 0.176 120.718 120.500 0.070 0.000 2.560 192 R HA 0.257 4.597 4.340 -0.001 0.000 0.267 192 R C -0.902 175.411 176.300 0.022 0.000 1.150 192 R CA -0.788 55.339 56.100 0.044 0.000 0.997 192 R CB 0.294 30.596 30.300 0.003 0.000 1.250 192 R HN 0.302 nan 8.270 nan 0.000 0.433 193 R N 1.667 122.183 120.500 0.027 0.000 3.298 193 R HA 0.357 4.696 4.340 -0.001 0.000 0.249 193 R C 1.017 177.319 176.300 0.003 0.000 1.563 193 R CA 0.781 56.893 56.100 0.020 0.000 1.378 193 R CB -0.301 30.019 30.300 0.034 0.000 1.250 193 R HN 1.057 nan 8.270 nan 0.000 0.580 194 G N -0.504 108.286 108.800 -0.017 0.000 5.259 194 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.288 194 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.288 194 G C 1.145 176.013 174.900 -0.053 0.000 1.534 194 G CA 0.392 45.470 45.100 -0.037 0.000 1.031 194 G HN 0.451 nan 8.290 nan 0.000 0.724 195 S N 0.572 116.245 115.700 -0.045 0.000 2.522 195 S HA 0.356 4.825 4.470 -0.001 0.000 0.227 195 S C 0.986 175.537 174.600 -0.083 0.000 0.986 195 S CA 1.767 59.922 58.200 -0.075 0.000 0.929 195 S CB -0.184 62.965 63.200 -0.084 0.000 0.769 195 S HN 2.103 nan 8.310 nan 0.000 0.529 196 T N -0.449 114.091 114.554 -0.023 0.000 2.890 196 T HA 0.642 4.991 4.350 -0.001 0.000 0.295 196 T C -0.454 174.278 174.700 0.053 0.000 0.993 196 T CA -0.797 61.324 62.100 0.034 0.000 0.979 196 T CB 0.503 69.450 68.868 0.132 0.000 0.967 196 T HN 0.197 nan 8.240 nan 0.000 0.441 197 C N 2.809 122.152 119.300 0.072 0.000 2.370 197 C HA 0.914 5.373 4.460 -0.001 0.000 0.354 197 C C 0.342 175.422 174.990 0.151 0.000 1.218 197 C CA -0.559 58.535 59.018 0.126 0.000 2.154 197 C CB 0.850 28.711 27.740 0.202 0.000 2.391 197 C HN 0.955 nan 8.230 nan 0.000 0.540 198 V N 5.009 125.014 119.914 0.151 0.000 2.777 198 V HA 0.576 4.695 4.120 -0.001 0.000 0.306 198 V C -1.240 174.904 176.094 0.083 0.000 1.112 198 V CA -0.497 61.868 62.300 0.107 0.000 0.917 198 V CB 1.685 33.560 31.823 0.087 0.000 1.018 198 V HN 0.862 nan 8.190 nan 0.000 0.426 199 L N 7.322 128.569 121.223 0.040 0.000 2.264 199 L HA 0.944 5.283 4.340 -0.001 0.000 0.289 199 L C 0.301 177.153 176.870 -0.030 0.000 1.044 199 L CA 0.270 55.105 54.840 -0.009 0.000 0.807 199 L CB 1.071 43.095 42.059 -0.058 0.000 1.192 199 L HN 0.988 nan 8.230 nan 0.000 0.425 200 A N 3.655 126.443 122.820 -0.054 0.000 2.326 200 A HA 1.012 5.331 4.320 -0.001 0.000 0.303 200 A C 0.036 177.549 177.584 -0.118 0.000 1.164 200 A CA -0.037 51.965 52.037 -0.058 0.000 0.929 200 A CB 1.279 20.253 19.000 -0.043 0.000 1.363 200 A HN 1.051 nan 8.150 nan 0.000 0.498 201 G N -1.564 107.178 108.800 -0.097 0.000 2.358 201 G HA2 0.635 4.594 3.960 -0.001 0.000 0.301 201 G HA3 0.635 4.594 3.960 -0.001 0.000 0.301 201 G C -1.052 173.806 174.900 -0.069 0.000 1.539 201 G CA -0.108 44.914 45.100 -0.129 0.000 0.893 201 G HN 2.076 nan 8.290 nan 0.000 0.636 202 M N -0.263 119.309 119.600 -0.048 0.000 2.523 202 M HA 0.789 5.269 4.480 -0.001 0.000 0.287 202 M C -0.123 176.216 176.300 0.065 0.000 1.160 202 M CA -0.733 54.585 55.300 0.030 0.000 0.902 202 M CB 1.553 34.178 32.600 0.041 0.000 1.752 202 M HN 2.190 nan 8.290 nan 0.000 0.504 203 A N 1.788 124.690 122.820 0.137 0.000 2.580 203 A HA 0.460 4.780 4.320 -0.001 0.000 0.244 203 A C 0.142 177.811 177.584 0.141 0.000 1.045 203 A CA 0.944 53.080 52.037 0.164 0.000 0.761 203 A CB -0.269 18.845 19.000 0.191 0.000 0.962 203 A HN 0.830 nan 8.150 nan 0.000 0.512 204 T N 1.141 115.792 114.554 0.162 0.000 2.940 204 T HA 0.506 4.856 4.350 -0.001 0.000 0.288 204 T C -0.975 173.877 174.700 0.253 0.000 1.045 204 T CA -0.621 61.609 62.100 0.216 0.000 1.018 204 T CB 0.837 69.873 68.868 0.281 0.000 1.151 204 T HN 0.576 nan 8.240 nan 0.000 0.529 205 D N 1.956 122.534 120.400 0.297 0.000 2.467 205 D HA 0.303 4.942 4.640 -0.001 0.000 0.220 205 D C -1.256 175.276 176.300 0.388 0.000 1.103 205 D CA -0.079 54.078 54.000 0.263 0.000 0.886 205 D CB 0.214 41.104 40.800 0.150 0.000 1.025 205 D HN 0.261 nan 8.370 nan 0.000 0.514 206 F N 1.907 121.971 119.950 0.190 0.000 2.300 206 F HA 0.379 4.905 4.527 -0.001 0.000 0.364 206 F C 1.526 177.392 175.800 0.111 0.000 1.090 206 F CA -0.858 57.246 58.000 0.173 0.000 1.200 206 F CB 0.581 39.627 39.000 0.078 0.000 1.493 206 F HN 0.421 nan 8.300 nan 0.000 0.518 207 G N 2.866 111.602 108.800 -0.106 0.000 2.499 207 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.221 207 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.221 207 G C 1.420 176.208 174.900 -0.187 0.000 1.109 207 G CA 0.501 45.535 45.100 -0.109 0.000 0.749 207 G HN 0.507 nan 8.290 nan 0.000 0.568 208 N N -0.115 118.293 118.700 -0.487 0.000 2.485 208 N HA 0.053 4.793 4.740 -0.001 0.000 0.199 208 N C 0.419 175.927 175.510 -0.004 0.000 1.236 208 N CA 0.133 52.972 53.050 -0.351 0.000 0.852 208 N CB -0.039 38.077 38.487 -0.618 0.000 1.018 208 N HN 0.159 nan 8.380 nan 0.000 0.457 209 M N 0.474 120.134 119.600 0.099 0.000 4.463 209 M HA 0.232 4.712 4.480 -0.001 0.000 0.523 209 M C -2.946 173.417 176.300 0.104 0.000 2.065 209 M CA -0.789 54.603 55.300 0.154 0.000 0.509 209 M CB 0.697 33.475 32.600 0.297 0.000 2.446 209 M HN -0.250 nan 8.290 nan 0.000 0.576 210 P HA 0.157 nan 4.420 nan 0.000 0.282 210 P C -0.594 176.731 177.300 0.041 0.000 1.286 210 P CA -0.039 63.091 63.100 0.049 0.000 0.777 210 P CB 0.318 32.033 31.700 0.024 0.000 1.184 211 E N 0.106 120.332 120.200 0.043 0.000 2.360 211 E HA 0.160 4.509 4.350 -0.001 0.000 0.269 211 E C -0.730 175.881 176.600 0.019 0.000 1.022 211 E CA -0.528 55.895 56.400 0.038 0.000 0.887 211 E CB 0.205 29.926 29.700 0.035 0.000 0.990 211 E HN 0.223 nan 8.360 nan 0.000 0.426 212 Q N 1.641 121.450 119.800 0.016 0.000 2.226 212 Q HA 0.268 4.607 4.340 -0.001 0.000 0.256 212 Q C -0.850 175.154 176.000 0.006 0.000 0.962 212 Q CA -0.977 54.830 55.803 0.006 0.000 0.887 212 Q CB 1.308 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 0.248 120.650 120.400 0.002 0.000 2.401 213 K HA 0.376 4.696 4.320 -0.001 0.000 0.278 213 K C 0.740 177.339 176.600 -0.002 0.000 1.018 213 K CA 1.405 57.692 56.287 0.000 0.000 0.981 213 K CB 0.011 32.511 32.500 -0.001 0.000 0.933 213 K HN 0.642 nan 8.250 nan 0.000 0.477 214 G N 1.892 110.690 108.800 -0.004 0.000 2.493 214 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.206 214 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.206 214 G C -0.636 174.257 174.900 -0.011 0.000 1.109 214 G CA -0.108 44.988 45.100 -0.007 0.000 0.689 214 G HN 0.607 nan 8.290 nan 0.000 0.516 215 V N 2.599 122.506 119.914 -0.012 0.000 2.483 215 V HA 0.673 4.792 4.120 -0.001 0.000 0.295 215 V C 0.442 176.515 176.094 -0.036 0.000 1.035 215 V CA -0.475 61.808 62.300 -0.028 0.000 0.896 215 V CB 1.850 33.657 31.823 -0.025 0.000 0.986 215 V HN 0.578 nan 8.190 nan 0.000 0.447 216 I N 4.450 124.985 120.570 -0.058 0.000 2.342 216 I HA 0.497 4.666 4.170 -0.001 0.000 0.291 216 I C 0.422 176.473 176.117 -0.111 0.000 1.010 216 I CA -0.745 60.522 61.300 -0.055 0.000 1.308 216 I CB 0.754 38.736 38.000 -0.032 0.000 1.400 216 I HN 0.650 nan 8.210 nan 0.000 0.488 217 R N 6.874 127.331 120.500 -0.072 0.000 2.309 217 R HA 0.433 4.772 4.340 -0.001 0.000 0.331 217 R C -0.663 175.588 176.300 -0.081 0.000 1.116 217 R CA 0.070 56.117 56.100 -0.089 0.000 0.970 217 R CB 0.044 30.346 30.300 0.002 0.000 1.024 217 R HN 0.699 nan 8.270 nan 0.000 0.472 218 A N 3.852 126.556 122.820 -0.193 0.000 2.286 218 A HA 0.429 4.748 4.320 -0.001 0.000 0.286 218 A C -0.584 177.109 177.584 0.182 0.000 1.097 218 A CA -0.556 51.466 52.037 -0.025 0.000 0.821 218 A CB 0.532 19.530 19.000 -0.004 0.000 1.076 218 A HN 0.802 nan 8.150 nan 0.000 0.490 219 E N 0.438 120.732 120.200 0.157 0.000 2.207 219 E HA 0.363 4.713 4.350 -0.001 0.000 0.270 219 E C -1.175 175.454 176.600 0.049 0.000 0.927 219 E CA -0.649 55.849 56.400 0.163 0.000 0.799 219 E CB 1.390 31.152 29.700 0.103 0.000 1.172 219 E HN 0.677 nan 8.360 nan 0.000 0.404 220 H N 0.852 119.980 119.070 0.098 0.000 2.467 220 H HA 0.287 4.842 4.556 -0.001 0.000 0.326 220 H C 0.218 175.553 175.328 0.011 0.000 1.094 220 H CA -0.355 55.693 56.048 -0.000 0.000 1.253 220 H CB 1.740 31.452 29.762 -0.083 0.000 1.439 220 H HN 0.704 nan 8.280 nan 0.000 0.479 221 G N 2.789 111.653 108.800 0.106 0.000 2.535 221 G HA2 0.145 4.105 3.960 -0.001 0.000 0.282 221 G HA3 0.145 4.105 3.960 -0.001 0.000 0.282 221 G C -2.391 172.555 174.900 0.077 0.000 1.350 221 G CA -1.456 43.689 45.100 0.074 0.000 1.039 221 G HN 0.348 nan 8.290 nan 0.000 0.509 222 P HA 0.148 nan 4.420 nan 0.000 0.254 222 P C -0.489 176.838 177.300 0.046 0.000 1.186 222 P CA 0.674 63.799 63.100 0.040 0.000 0.868 222 P CB 0.254 31.974 31.700 0.034 0.000 0.856 223 T N 3.933 118.515 114.554 0.046 0.000 2.786 223 T HA 0.452 4.801 4.350 -0.001 0.000 0.283 223 T C 0.176 174.916 174.700 0.066 0.000 0.992 223 T CA -0.326 61.817 62.100 0.072 0.000 0.954 223 T CB 0.313 69.234 68.868 0.088 0.000 0.934 223 T HN 0.455 nan 8.240 nan 0.000 0.440 224 C N 2.965 122.331 119.300 0.110 0.000 2.771 224 C HA 0.948 5.407 4.460 -0.001 0.000 0.333 224 C C -0.536 174.557 174.990 0.173 0.000 1.267 224 C CA -1.216 57.859 59.018 0.095 0.000 1.721 224 C CB 0.954 28.737 27.740 0.071 0.000 2.222 224 C HN 0.965 nan 8.230 nan 0.000 0.485 225 M N 2.237 121.892 119.600 0.091 0.000 2.221 225 M HA 0.550 5.030 4.480 -0.001 0.000 0.259 225 M C -1.873 174.472 176.300 0.074 0.000 1.001 225 M CA -0.067 55.279 55.300 0.078 0.000 1.009 225 M CB 1.524 34.050 32.600 -0.124 0.000 1.939 225 M HN 0.728 nan 8.290 nan 0.000 0.477 226 V N 5.800 125.777 119.914 0.105 0.000 2.427 226 V HA 0.505 4.624 4.120 -0.001 0.000 0.286 226 V C -0.363 175.809 176.094 0.129 0.000 1.034 226 V CA -0.568 61.800 62.300 0.113 0.000 0.893 226 V CB 1.668 33.556 31.823 0.108 0.000 0.982 226 V HN 0.769 nan 8.190 nan 0.000 0.452 227 L N 4.938 126.244 121.223 0.137 0.000 2.276 227 L HA 0.542 4.882 4.340 -0.001 0.000 0.286 227 L C -0.705 176.258 176.870 0.155 0.000 1.024 227 L CA -0.400 54.521 54.840 0.135 0.000 0.826 227 L CB 0.914 43.046 42.059 0.123 0.000 1.211 227 L HN 0.705 nan 8.230 nan 0.000 0.422 228 H N 4.431 123.532 119.070 0.051 0.000 2.658 228 H HA 0.421 4.977 4.556 -0.001 0.000 0.337 228 H C -2.568 172.779 175.328 0.032 0.000 1.009 228 H CA -1.641 54.431 56.048 0.040 0.000 1.231 228 H CB 2.236 32.024 29.762 0.044 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 -0.107 177.179 177.300 -0.024 0.000 1.183 229 P CA -0.158 62.862 63.100 -0.134 0.000 0.763 229 P CB 0.499 32.081 31.700 -0.198 0.000 0.807 230 L N 3.465 124.706 121.223 0.028 0.000 2.543 230 L HA -0.093 4.246 4.340 -0.001 0.000 0.285 230 L C 1.565 178.474 176.870 0.066 0.000 1.236 230 L CA 0.582 55.461 54.840 0.066 0.000 0.871 230 L CB 0.017 42.099 42.059 0.039 0.000 1.121 230 L HN 0.544 nan 8.230 nan 0.000 0.501 231 A N 4.288 127.165 122.820 0.096 0.000 1.997 231 A HA -0.123 4.196 4.320 -0.001 0.000 0.221 231 A C 1.261 178.874 177.584 0.048 0.000 1.172 231 A CA 1.848 53.936 52.037 0.086 0.000 0.645 231 A CB -0.561 18.484 19.000 0.075 0.000 0.813 231 A HN 1.001 nan 8.150 nan 0.000 0.454 232 G N -1.951 106.870 108.800 0.035 0.000 4.921 232 G HA2 0.447 4.406 3.960 -0.001 0.000 0.248 232 G HA3 0.447 4.406 3.960 -0.001 0.000 0.248 232 G C -0.296 174.612 174.900 0.013 0.000 1.026 232 G CA 0.823 45.935 45.100 0.021 0.000 0.825 232 G HN 0.747 nan 8.290 nan 0.000 0.538 233 S N 0.184 115.889 115.700 0.009 0.000 2.333 233 S HA 0.424 4.893 4.470 -0.001 0.000 0.250 233 S C -2.429 172.167 174.600 -0.006 0.000 0.959 233 S CA -0.500 57.702 58.200 0.002 0.000 1.037 233 S CB 1.719 64.922 63.200 0.006 0.000 1.215 233 S HN -0.039 nan 8.310 nan 0.000 0.410 234 P HA 0.022 nan 4.420 nan 0.000 0.222 234 P C 1.044 178.331 177.300 -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 -1.323 114.367 115.700 -0.015 0.000 2.561 235 S HA 0.044 4.514 4.470 -0.001 0.000 0.225 235 S C 0.775 175.367 174.600 -0.013 0.000 0.977 235 S CA 0.728 58.919 58.200 -0.016 0.000 0.926 235 S CB -0.299 62.892 63.200 -0.014 0.000 0.769 235 S HN 0.239 nan 8.310 nan 0.000 0.533 236 K N 0.824 121.220 120.400 -0.006 0.000 2.281 236 K HA 0.569 4.889 4.320 -0.001 0.000 0.242 236 K C -0.994 175.612 176.600 0.009 0.000 0.971 236 K CA -0.492 55.797 56.287 0.002 0.000 0.834 236 K CB 1.933 34.440 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 0.021 0.000 2.928 237 T HA 0.173 4.522 4.350 -0.001 0.000 0.296 237 T C -1.215 173.525 174.700 0.066 0.000 1.000 237 T CA -0.751 61.373 62.100 0.039 0.000 0.989 237 T CB 1.368 70.254 68.868 0.030 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 K N 3.578 124.040 120.400 0.104 0.000 2.250 238 K HA 0.414 4.733 4.320 -0.001 0.000 0.280 238 K C -0.735 175.939 176.600 0.124 0.000 1.098 238 K CA -0.647 55.708 56.287 0.113 0.000 0.916 238 K CB -0.183 32.396 32.500 0.132 0.000 1.209 238 K HN 0.599 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 0.366 4.705 4.340 -0.001 0.000 0.289 239 L C -0.887 176.075 176.870 0.153 0.000 1.059 239 L CA 0.016 54.938 54.840 0.137 0.000 0.816 239 L CB 0.762 42.911 42.059 0.150 0.000 1.191 239 L HN 0.621 nan 8.230 nan 0.000 0.431 240 T N 4.410 119.050 114.554 0.144 0.000 2.756 240 T HA 0.215 4.565 4.350 -0.001 0.000 0.290 240 T C -1.129 173.697 174.700 0.210 0.000 0.985 240 T CA -0.078 62.101 62.100 0.131 0.000 0.955 240 T CB 0.496 69.407 68.868 0.070 0.000 0.930 240 T HN 0.544 nan 8.240 nan 0.000 0.451 241 W N 6.743 128.029 121.300 -0.023 0.000 2.413 241 W HA 0.557 5.216 4.660 -0.001 0.000 0.308 241 W C -1.620 174.854 176.519 -0.074 0.000 0.997 241 W CA -2.234 55.083 57.345 -0.047 0.000 1.447 241 W CB 0.125 29.555 29.460 -0.050 0.000 1.263 241 W HN 0.430 nan 8.180 nan 0.000 0.416 242 L N 7.381 128.652 121.223 0.080 0.000 2.313 242 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 242 L C -1.118 175.650 176.870 -0.169 0.000 1.092 242 L CA -0.183 54.592 54.840 -0.109 0.000 0.831 242 L CB 0.478 42.515 42.059 -0.037 0.000 1.159 242 L HN 0.358 nan 8.230 nan 0.000 0.442 243 L N 4.803 125.820 121.223 -0.343 0.000 2.329 243 L HA 0.726 5.065 4.340 -0.001 0.000 0.279 243 L C -0.519 176.312 176.870 -0.065 0.000 1.014 243 L CA 0.218 54.879 54.840 -0.299 0.000 0.814 243 L CB 1.932 43.582 42.059 -0.682 0.000 1.257 243 L HN 0.718 nan 8.230 nan 0.000 0.424 244 S N 5.692 121.399 115.700 0.012 0.000 2.776 244 S HA 0.778 5.247 4.470 -0.001 0.000 0.284 244 S C -1.136 173.470 174.600 0.009 0.000 1.160 244 S CA -0.519 57.702 58.200 0.035 0.000 1.051 244 S CB 0.267 63.489 63.200 0.035 0.000 1.037 244 S HN 0.506 nan 8.310 nan 0.000 0.485 245 I N 2.818 123.361 120.570 -0.045 0.000 2.769 245 I HA 0.463 4.632 4.170 -0.001 0.000 0.298 245 I C -1.275 174.802 176.117 -0.068 0.000 1.128 245 I CA -0.845 60.354 61.300 -0.168 0.000 1.031 245 I CB 2.380 40.203 38.000 -0.295 0.000 1.235 245 I HN 0.467 nan 8.210 nan 0.000 0.423 246 D N 4.728 125.092 120.400 -0.059 0.000 2.432 246 D HA 0.307 4.947 4.640 -0.001 0.000 0.265 246 D C 0.594 176.897 176.300 0.005 0.000 1.160 246 D CA -0.466 53.525 54.000 -0.014 0.000 0.911 246 D CB 1.178 41.976 40.800 -0.003 0.000 1.052 246 D HN 0.282 nan 8.370 nan 0.000 0.508 247 L N 2.711 123.939 121.223 0.007 0.000 2.189 247 L HA -0.102 4.237 4.340 -0.001 0.000 0.214 247 L C 1.461 178.338 176.870 0.012 0.000 1.097 247 L CA 1.112 55.965 54.840 0.023 0.000 0.764 247 L CB -0.810 41.259 42.059 0.017 0.000 0.900 247 L HN 0.553 nan 8.230 nan 0.000 0.436 248 K N -0.487 119.915 120.400 0.003 0.000 3.096 248 K HA -0.179 4.141 4.320 -0.001 0.000 0.266 248 K C 0.702 177.322 176.600 0.034 0.000 1.043 248 K CA 0.311 56.600 56.287 0.003 0.000 0.758 248 K CB -1.969 30.539 32.500 0.013 0.000 1.260 248 K HN 0.546 nan 8.250 nan 0.000 0.481 249 G N -0.664 108.161 108.800 0.041 0.000 2.990 249 G HA2 0.328 4.287 3.960 -0.001 0.000 0.208 249 G HA3 0.328 4.287 3.960 -0.001 0.000 0.208 249 G C -0.350 174.644 174.900 0.157 0.000 1.334 249 G CA -0.558 44.614 45.100 0.121 0.000 1.024 249 G HN 0.341 nan 8.290 nan 0.000 0.574 250 W N 0.034 121.332 121.300 -0.003 0.000 3.239 250 W HA 0.288 4.947 4.660 -0.001 0.000 0.348 250 W C -0.166 176.354 176.519 0.002 0.000 1.183 250 W CA -0.397 56.948 57.345 -0.000 0.000 1.819 250 W CB 0.135 29.594 29.460 -0.001 0.000 1.091 250 W HN 0.040 nan 8.180 nan 0.000 0.629 251 L N 2.099 123.396 121.223 0.123 0.000 2.593 251 L HA -0.047 4.292 4.340 -0.001 0.000 0.287 251 L C -1.627 175.259 176.870 0.026 0.000 1.243 251 L CA -0.294 54.589 54.840 0.072 0.000 0.890 251 L CB -0.867 41.218 42.059 0.044 0.000 1.134 251 L HN -0.248 nan 8.230 nan 0.000 0.502 252 P HA 0.013 nan 4.420 nan 0.000 0.269 252 P C 0.471 177.774 177.300 0.005 0.000 1.217 252 P CA -0.377 62.734 63.100 0.019 0.000 0.783 252 P CB 0.540 32.259 31.700 0.032 0.000 0.898 253 K N 1.428 121.825 120.400 -0.004 0.000 2.026 253 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 253 K C 1.888 178.499 176.600 0.018 0.000 1.048 253 K CA 2.180 58.466 56.287 -0.002 0.000 0.929 253 K CB -0.453 32.041 32.500 -0.011 0.000 0.713 253 K HN 0.543 nan 8.250 nan 0.000 0.439 254 S N 1.663 117.374 115.700 0.019 0.000 2.343 254 S HA -0.215 4.255 4.470 -0.001 0.000 0.219 254 S C 2.158 176.780 174.600 0.037 0.000 1.033 254 S CA 1.435 59.652 58.200 0.028 0.000 1.014 254 S CB -1.033 62.181 63.200 0.023 0.000 0.915 254 S HN 0.495 nan 8.310 nan 0.000 0.435 255 I N 1.068 121.656 120.570 0.029 0.000 2.315 255 I HA -0.090 4.079 4.170 -0.001 0.000 0.251 255 I C 2.205 178.336 176.117 0.023 0.000 1.125 255 I CA 1.235 62.551 61.300 0.026 0.000 1.392 255 I CB -0.811 37.203 38.000 0.024 0.000 1.065 255 I HN 0.290 nan 8.210 nan 0.000 0.424 256 I N 1.278 121.867 120.570 0.030 0.000 2.361 256 I HA -0.241 3.929 4.170 -0.001 0.000 0.251 256 I C 2.072 178.222 176.117 0.054 0.000 1.133 256 I CA 1.246 62.563 61.300 0.029 0.000 1.413 256 I CB -0.800 37.224 38.000 0.039 0.000 1.073 256 I HN 0.355 nan 8.210 nan 0.000 0.424 257 N N 1.006 119.781 118.700 0.125 0.000 2.080 257 N HA -0.192 4.548 4.740 -0.001 0.000 0.189 257 N C 1.870 177.454 175.510 0.125 0.000 1.036 257 N CA 1.305 54.517 53.050 0.270 0.000 0.846 257 N CB -0.527 38.083 38.487 0.206 0.000 1.015 257 N HN 0.326 nan 8.380 nan 0.000 0.423 258 Q N 0.506 120.339 119.800 0.056 0.000 2.084 258 Q HA -0.029 4.310 4.340 -0.001 0.000 0.202 258 Q C 2.160 178.125 176.000 -0.058 0.000 0.978 258 Q CA 0.648 56.459 55.803 0.013 0.000 0.844 258 Q CB -0.644 28.106 28.738 0.019 0.000 0.898 258 Q HN 0.258 nan 8.270 nan 0.000 0.426 259 V N 0.192 120.061 119.914 -0.074 0.000 2.295 259 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 259 V C 1.739 177.710 176.094 -0.206 0.000 1.049 259 V CA 1.560 63.801 62.300 -0.098 0.000 1.024 259 V CB -0.278 31.507 31.823 -0.063 0.000 0.648 259 V HN 0.417 nan 8.190 nan 0.000 0.447 260 L N -0.007 120.990 121.223 -0.376 0.000 2.191 260 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 260 L C 2.616 178.998 176.870 -0.814 0.000 1.103 260 L CA 1.616 56.042 54.840 -0.691 0.000 0.769 260 L CB -0.657 40.731 42.059 -1.119 0.000 0.908 260 L HN 0.358 nan 8.230 nan 0.000 0.438 261 S N 0.181 115.513 115.700 -0.612 0.000 2.345 261 S HA -0.199 4.271 4.470 -0.001 0.000 0.219 261 S C 1.836 176.345 174.600 -0.151 0.000 1.031 261 S CA 1.465 59.485 58.200 -0.299 0.000 0.984 261 S CB -0.209 62.968 63.200 -0.038 0.000 0.874 261 S HN 0.539 nan 8.310 nan 0.000 0.451 262 Q N 1.545 121.287 119.800 -0.097 0.000 2.226 262 Q HA -0.034 4.306 4.340 -0.001 0.000 0.204 262 Q C 1.665 177.670 176.000 0.009 0.000 0.975 262 Q CA 1.980 57.770 55.803 -0.021 0.000 0.866 262 Q CB -1.537 27.198 28.738 -0.004 0.000 0.915 262 Q HN 0.309 nan 8.270 nan 0.000 0.440 263 T N 0.738 115.262 114.554 -0.049 0.000 2.759 263 T HA -0.179 4.170 4.350 -0.001 0.000 0.269 263 T C 1.683 176.454 174.700 0.120 0.000 1.042 263 T CA 1.690 63.800 62.100 0.017 0.000 1.140 263 T CB -0.149 68.677 68.868 -0.071 0.000 0.864 263 T HN 0.454 nan 8.240 nan 0.000 0.455 264 Q N 0.270 120.062 119.800 -0.013 0.000 2.049 264 Q HA -0.053 4.286 4.340 -0.001 0.000 0.198 264 Q C 2.821 178.986 176.000 0.275 0.000 0.971 264 Q CA 1.544 57.406 55.803 0.098 0.000 0.833 264 Q CB -0.451 28.169 28.738 -0.197 0.000 0.896 264 Q HN 0.593 nan 8.270 nan 0.000 0.434 265 V N -0.627 119.373 119.914 0.142 0.000 2.490 265 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 265 V C 1.189 177.382 176.094 0.165 0.000 1.061 265 V CA 2.162 64.544 62.300 0.137 0.000 1.064 265 V CB -0.480 31.386 31.823 0.071 0.000 0.670 265 V HN 0.106 nan 8.190 nan 0.000 0.461 266 D N 0.188 120.712 120.400 0.207 0.000 2.103 266 D HA -0.088 4.551 4.640 -0.001 0.000 0.199 266 D C 1.761 178.310 176.300 0.416 0.000 0.978 266 D CA 1.695 55.847 54.000 0.255 0.000 0.829 266 D CB -0.511 40.476 40.800 0.312 0.000 0.981 266 D HN 0.557 nan 8.370 nan 0.000 0.464 267 F N 1.727 121.878 119.950 0.335 0.000 2.120 267 F HA -0.254 4.272 4.527 -0.001 0.000 0.300 267 F C 2.101 178.086 175.800 0.308 0.000 1.095 267 F CA 1.706 59.917 58.000 0.353 0.000 1.249 267 F CB -0.245 38.977 39.000 0.369 0.000 0.995 267 F HN -0.048 nan 8.300 nan 0.000 0.480 268 A N 0.582 123.561 122.820 0.265 0.000 1.877 268 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 268 A C 2.073 179.641 177.584 -0.028 0.000 1.186 268 A CA 1.906 53.996 52.037 0.088 0.000 0.620 268 A CB -0.971 18.129 19.000 0.167 0.000 0.822 268 A HN 0.527 nan 8.150 nan 0.000 0.443 269 N N -0.027 118.661 118.700 -0.019 0.000 2.013 269 N HA -0.169 4.570 4.740 -0.001 0.000 0.195 269 N C 1.517 176.940 175.510 -0.145 0.000 1.051 269 N CA 2.070 55.045 53.050 -0.125 0.000 0.851 269 N CB -0.989 37.359 38.487 -0.232 0.000 1.044 269 N HN 0.749 nan 8.380 nan 0.000 0.422 270 H N 0.023 119.113 119.070 0.033 0.000 2.387 270 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 270 H C 1.909 177.248 175.328 0.019 0.000 1.099 270 H CA 0.896 57.009 56.048 0.108 0.000 1.315 270 H CB -0.208 29.697 29.762 0.238 0.000 1.380 270 H HN 0.069 nan 8.280 nan 0.000 0.513 271 L N 1.166 122.353 121.223 -0.060 0.000 2.017 271 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 271 L C 2.051 178.700 176.870 -0.369 0.000 1.073 271 L CA 1.664 56.232 54.840 -0.453 0.000 0.745 271 L CB -0.395 41.320 42.059 -0.574 0.000 0.894 271 L HN 0.072 nan 8.230 nan 0.000 0.432 272 R N -0.427 119.944 120.500 -0.215 0.000 2.105 272 R HA -0.209 4.130 4.340 -0.001 0.000 0.239 272 R C 2.375 178.584 176.300 -0.151 0.000 1.135 272 R CA 1.747 57.750 56.100 -0.161 0.000 0.967 272 R CB -0.395 29.843 30.300 -0.103 0.000 0.861 272 R HN 0.404 nan 8.270 nan 0.000 0.442 273 K N 0.903 121.229 120.400 -0.122 0.000 2.057 273 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 273 K C 2.218 178.749 176.600 -0.116 0.000 1.050 273 K CA 1.466 57.704 56.287 -0.082 0.000 0.935 273 K CB -0.014 32.473 32.500 -0.020 0.000 0.715 273 K HN -0.111 nan 8.250 nan 0.000 0.439 274 R N 1.373 121.751 120.500 -0.204 0.000 2.091 274 R HA -0.091 4.248 4.340 -0.001 0.000 0.238 274 R C 1.919 178.036 176.300 -0.305 0.000 1.136 274 R CA 1.640 57.543 56.100 -0.329 0.000 0.959 274 R CB -0.932 28.859 30.300 -0.849 0.000 0.856 274 R HN 0.307 nan 8.270 nan 0.000 0.437 275 L N -0.021 121.017 121.223 -0.308 0.000 2.351 275 L HA -0.113 4.226 4.340 -0.001 0.000 0.220 275 L C 0.626 177.408 176.870 -0.146 0.000 1.127 275 L CA 0.907 55.611 54.840 -0.226 0.000 0.786 275 L CB -0.459 41.481 42.059 -0.197 0.000 0.914 275 L HN 0.268 nan 8.230 nan 0.000 0.443 276 E N 0.000 120.125 120.200 -0.124 0.000 2.725 276 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 276 E CA 0.000 56.351 56.400 -0.082 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