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_D DATA FIRST_RESID 64 DATA SEQUENCE SMTLYSDQEL AYLQQGEEAM QKALGILSNQ EGWKKESQXX XXXKVMSKVV DATA SEQUENCE PDVGKVFRLE VVVDQPMERL YEELVERMEA MGEWNPNVKE IKVLQKIGKD DATA SEQUENCE TFITHELAXX XXXXLVXXRD FVSVRCAKRR GSTCVLAGMA TDFGNMPEQK DATA SEQUENCE GVIRAEHGPT CMVLHPLAGS PSKTKLTWLL SIDLKXXXXX XXXXXXXXQT DATA SEQUENCE QVDFANHLRK R 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 0.000 174.611 174.600 0.018 0.000 1.055 64 S CA 0.000 58.208 58.200 0.014 0.000 1.107 64 S CB 0.000 63.205 63.200 0.008 0.000 0.593 65 M N 2.487 122.099 119.600 0.019 0.000 2.251 65 M HA 0.476 4.956 4.480 -0.000 0.000 0.343 65 M C 0.077 176.382 176.300 0.008 0.000 1.245 65 M CA 0.447 55.763 55.300 0.026 0.000 1.061 65 M CB 0.193 32.809 32.600 0.027 0.000 1.723 65 M HN 0.641 nan 8.290 nan 0.000 0.449 66 T N 2.870 117.431 114.554 0.011 0.000 2.887 66 T HA 0.707 5.056 4.350 -0.000 0.000 0.288 66 T C -0.544 174.098 174.700 -0.097 0.000 1.021 66 T CA -1.129 60.924 62.100 -0.078 0.000 1.000 66 T CB 1.395 70.183 68.868 -0.133 0.000 1.034 66 T HN 0.625 nan 8.240 nan 0.000 0.467 67 L N 1.755 122.861 121.223 -0.196 0.000 2.322 67 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 67 L C -0.923 175.752 176.870 -0.325 0.000 1.012 67 L CA -1.014 53.759 54.840 -0.112 0.000 0.815 67 L CB 1.287 43.327 42.059 -0.033 0.000 1.295 67 L HN 0.831 nan 8.230 nan 0.000 0.438 68 Y N -0.907 119.414 120.300 0.035 0.000 2.406 68 Y HA 0.322 4.872 4.550 -0.000 0.000 0.340 68 Y C 0.622 176.546 175.900 0.039 0.000 0.975 68 Y CA -0.815 57.311 58.100 0.044 0.000 1.056 68 Y CB 2.146 40.636 38.460 0.050 0.000 1.210 68 Y HN 0.627 nan 8.280 nan 0.000 0.448 69 S N 0.248 116.052 115.700 0.173 0.000 2.573 69 S HA 0.001 4.471 4.470 -0.000 0.000 0.277 69 S C 0.475 175.144 174.600 0.116 0.000 1.346 69 S CA -0.396 57.873 58.200 0.116 0.000 1.034 69 S CB 0.810 64.067 63.200 0.095 0.000 0.879 69 S HN 0.699 nan 8.310 nan 0.000 0.528 70 D N 0.833 121.271 120.400 0.064 0.000 2.182 70 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 70 D C 1.905 178.206 176.300 0.002 0.000 0.986 70 D CA 1.506 55.525 54.000 0.032 0.000 0.847 70 D CB -0.340 40.466 40.800 0.010 0.000 0.942 70 D HN 0.760 nan 8.370 nan 0.000 0.467 71 Q N 1.000 120.804 119.800 0.007 0.000 2.084 71 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 71 Q C 1.682 177.673 176.000 -0.015 0.000 0.978 71 Q CA 1.527 57.298 55.803 -0.053 0.000 0.844 71 Q CB -0.078 28.668 28.738 0.013 0.000 0.898 71 Q HN 0.348 nan 8.270 nan 0.000 0.426 72 E N -0.082 120.214 120.200 0.160 0.000 2.007 72 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 72 E C 2.083 178.771 176.600 0.148 0.000 0.999 72 E CA 1.442 58.008 56.400 0.276 0.000 0.811 72 E CB -0.340 29.567 29.700 0.344 0.000 0.762 72 E HN 0.330 nan 8.360 nan 0.000 0.450 73 L N 0.940 122.207 121.223 0.073 0.000 2.103 73 L HA -0.315 4.025 4.340 -0.000 0.000 0.215 73 L C 2.568 179.422 176.870 -0.026 0.000 1.080 73 L CA 1.190 56.023 54.840 -0.011 0.000 0.764 73 L CB -0.678 41.381 42.059 -0.000 0.000 0.890 73 L HN 0.191 nan 8.230 nan 0.000 0.435 74 A N -0.481 122.300 122.820 -0.066 0.000 1.851 74 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 74 A C 2.045 179.570 177.584 -0.098 0.000 1.195 74 A CA 1.827 53.781 52.037 -0.138 0.000 0.622 74 A CB -1.000 17.833 19.000 -0.279 0.000 0.831 74 A HN 0.356 nan 8.150 nan 0.000 0.444 75 Y N -0.412 119.906 120.300 0.030 0.000 2.165 75 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 75 Y C 2.215 178.105 175.900 -0.016 0.000 1.155 75 Y CA 1.173 59.287 58.100 0.023 0.000 1.164 75 Y CB -0.835 37.660 38.460 0.057 0.000 0.978 75 Y HN 0.182 nan 8.280 nan 0.000 0.513 76 L N -0.017 121.276 121.223 0.117 0.000 1.989 76 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 76 L C 2.438 179.305 176.870 -0.005 0.000 1.071 76 L CA 1.753 56.599 54.840 0.011 0.000 0.749 76 L CB -1.335 40.676 42.059 -0.081 0.000 0.890 76 L HN 0.272 nan 8.230 nan 0.000 0.431 77 Q N -0.862 118.933 119.800 -0.009 0.000 2.002 77 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 77 Q C 2.231 178.233 176.000 0.003 0.000 0.988 77 Q CA 2.019 57.816 55.803 -0.011 0.000 0.843 77 Q CB -0.280 28.448 28.738 -0.017 0.000 0.908 77 Q HN 0.619 nan 8.270 nan 0.000 0.420 78 Q N -0.547 119.266 119.800 0.020 0.000 2.152 78 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 78 Q C 2.077 178.086 176.000 0.015 0.000 0.985 78 Q CA 1.254 57.076 55.803 0.032 0.000 0.863 78 Q CB -0.412 28.372 28.738 0.077 0.000 0.904 78 Q HN 0.495 nan 8.270 nan 0.000 0.422 79 G N 0.813 109.616 108.800 0.006 0.000 2.448 79 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 79 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 79 G C 1.070 175.950 174.900 -0.033 0.000 1.127 79 G CA 0.706 45.783 45.100 -0.038 0.000 0.766 79 G HN 0.358 nan 8.290 nan 0.000 0.552 80 E N -0.308 119.882 120.200 -0.016 0.000 2.340 80 E HA 0.051 4.401 4.350 -0.000 0.000 0.198 80 E C 2.192 178.791 176.600 -0.001 0.000 0.961 80 E CA -0.066 56.328 56.400 -0.010 0.000 0.905 80 E CB 0.198 29.892 29.700 -0.010 0.000 0.884 80 E HN 0.488 nan 8.360 nan 0.000 0.491 81 E N 1.329 121.529 120.200 0.001 0.000 2.077 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 81 E C 2.089 178.695 176.600 0.010 0.000 0.989 81 E CA 1.016 57.420 56.400 0.007 0.000 0.800 81 E CB -0.071 29.635 29.700 0.010 0.000 0.746 81 E HN 0.158 nan 8.360 nan 0.000 0.452 82 A N 0.970 123.794 122.820 0.006 0.000 1.969 82 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 82 A C 2.072 179.660 177.584 0.007 0.000 1.169 82 A CA 1.147 53.188 52.037 0.006 0.000 0.635 82 A CB -0.330 18.665 19.000 -0.009 0.000 0.810 82 A HN 0.190 nan 8.150 nan 0.000 0.445 83 M N -1.097 118.504 119.600 0.003 0.000 2.115 83 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 83 M C 2.412 178.725 176.300 0.022 0.000 1.079 83 M CA 1.595 56.901 55.300 0.010 0.000 1.143 83 M CB -0.221 32.382 32.600 0.005 0.000 1.332 83 M HN 0.466 nan 8.290 nan 0.000 0.421 84 Q N -0.037 119.775 119.800 0.019 0.000 2.112 84 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 84 Q C 2.044 178.061 176.000 0.028 0.000 0.987 84 Q CA 1.278 57.095 55.803 0.023 0.000 0.858 84 Q CB -0.151 28.597 28.738 0.017 0.000 0.905 84 Q HN 0.286 nan 8.270 nan 0.000 0.420 85 K N 0.104 120.520 120.400 0.026 0.000 2.155 85 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 85 K C 1.799 178.424 176.600 0.041 0.000 1.052 85 K CA 1.034 57.340 56.287 0.031 0.000 0.948 85 K CB -0.136 32.381 32.500 0.027 0.000 0.728 85 K HN 0.176 nan 8.250 nan 0.000 0.448 86 A N 0.715 123.559 122.820 0.041 0.000 1.930 86 A HA -0.030 4.289 4.320 -0.000 0.000 0.215 86 A C 2.255 179.876 177.584 0.063 0.000 1.176 86 A CA 0.771 52.838 52.037 0.050 0.000 0.632 86 A CB -0.396 18.631 19.000 0.046 0.000 0.819 86 A HN 0.200 nan 8.150 nan 0.000 0.445 87 L N -0.551 120.706 121.223 0.057 0.000 2.056 87 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 87 L C 2.755 179.669 176.870 0.073 0.000 1.078 87 L CA 1.059 55.938 54.840 0.064 0.000 0.749 87 L CB -0.752 41.338 42.059 0.051 0.000 0.901 87 L HN 0.465 nan 8.230 nan 0.000 0.433 88 G N 0.151 108.987 108.800 0.060 0.000 2.470 88 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 88 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 88 G C 1.541 176.490 174.900 0.081 0.000 1.121 88 G CA 0.474 45.608 45.100 0.057 0.000 0.766 88 G HN 0.350 nan 8.290 nan 0.000 0.553 89 I N -0.276 120.359 120.570 0.108 0.000 2.876 89 I HA 0.032 4.201 4.170 -0.000 0.000 0.264 89 I C 1.956 178.258 176.117 0.308 0.000 1.204 89 I CA 0.089 61.492 61.300 0.173 0.000 1.485 89 I CB 0.119 38.205 38.000 0.143 0.000 1.103 89 I HN 0.064 nan 8.210 nan 0.000 0.446 90 L N -0.376 120.990 121.223 0.238 0.000 2.298 90 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 90 L C 2.580 179.606 176.870 0.261 0.000 1.084 90 L CA 1.284 56.310 54.840 0.310 0.000 0.816 90 L CB -1.024 41.133 42.059 0.162 0.000 0.967 90 L HN 0.073 nan 8.230 nan 0.000 0.460 91 S N 0.050 115.833 115.700 0.139 0.000 2.382 91 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 91 S C 1.328 175.938 174.600 0.017 0.000 1.027 91 S CA 0.663 58.904 58.200 0.069 0.000 0.991 91 S CB -0.401 62.824 63.200 0.042 0.000 0.823 91 S HN 0.442 nan 8.310 nan 0.000 0.469 92 N N 1.877 120.579 118.700 0.003 0.000 2.744 92 N HA 0.043 4.783 4.740 -0.000 0.000 0.290 92 N C 0.769 176.043 175.510 -0.395 0.000 1.206 92 N CA 0.061 53.030 53.050 -0.135 0.000 1.119 92 N CB 0.440 38.861 38.487 -0.108 0.000 1.449 92 N HN 0.439 nan 8.380 nan 0.000 0.514 93 Q N 1.919 121.503 119.800 -0.359 0.000 1.857 93 Q HA -0.088 4.252 4.340 -0.000 0.000 0.237 93 Q C -0.333 175.015 176.000 -1.086 0.000 1.004 93 Q CA 1.662 57.130 55.803 -0.557 0.000 0.881 93 Q CB -0.073 28.547 28.738 -0.197 0.000 0.946 93 Q HN 0.583 nan 8.270 nan 0.000 0.421 94 E N -1.689 118.164 120.200 -0.578 0.000 2.360 94 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 94 E C 0.104 176.384 176.600 -0.533 0.000 1.022 94 E CA 0.556 56.673 56.400 -0.472 0.000 0.887 94 E CB 0.748 30.309 29.700 -0.232 0.000 0.990 94 E HN 0.629 nan 8.360 nan 0.000 0.426 95 G N 2.456 110.986 108.800 -0.449 0.000 2.935 95 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.213 95 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.213 95 G C -0.646 174.135 174.900 -0.199 0.000 0.984 95 G CA -0.830 44.072 45.100 -0.329 0.000 0.790 95 G HN 0.367 nan 8.290 nan 0.000 0.538 96 W N 2.054 123.332 121.300 -0.038 0.000 2.261 96 W HA 0.743 5.403 4.660 -0.000 0.000 0.323 96 W C 0.454 176.946 176.519 -0.046 0.000 1.243 96 W CA -0.597 56.718 57.345 -0.050 0.000 1.210 96 W CB 0.848 30.280 29.460 -0.047 0.000 1.149 96 W HN -0.061 nan 8.180 nan 0.000 0.562 97 K N 1.348 121.850 120.400 0.170 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 0.076 0.000 1.037 97 K CA -0.414 55.921 56.287 0.081 0.000 0.996 97 K CB 0.370 32.886 32.500 0.026 0.000 1.307 97 K HN 0.207 nan 8.250 nan 0.000 0.502 98 K N 0.568 120.992 120.400 0.041 0.000 2.427 98 K HA 0.187 4.506 4.320 -0.000 0.000 0.252 98 K C -0.373 176.242 176.600 0.024 0.000 0.931 98 K CA -0.258 56.050 56.287 0.034 0.000 0.793 98 K CB 1.242 33.767 32.500 0.041 0.000 1.211 98 K HN 0.378 nan 8.250 nan 0.000 0.426 99 E N 0.584 120.801 120.200 0.029 0.000 2.364 99 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 99 E C -0.254 176.375 176.600 0.049 0.000 0.888 99 E CA 0.261 56.690 56.400 0.049 0.000 0.989 99 E CB 1.287 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 -0.525 115.200 115.700 0.041 0.000 2.588 100 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 100 S C -1.697 172.921 174.600 0.031 0.000 1.157 100 S CA -0.549 57.672 58.200 0.035 0.000 0.824 100 S CB 1.832 65.054 63.200 0.037 0.000 1.126 100 S HN 0.029 nan 8.310 nan 0.000 0.464 108 V N 3.264 123.183 119.914 0.007 0.000 2.445 108 V HA 0.360 4.480 4.120 -0.000 0.000 0.283 108 V C -0.622 175.458 176.094 -0.023 0.000 1.014 108 V CA -0.753 61.545 62.300 -0.003 0.000 0.852 108 V CB 1.250 33.097 31.823 0.040 0.000 1.021 108 V HN 0.641 nan 8.190 nan 0.000 0.435 109 M N 2.446 121.978 119.600 -0.113 0.000 2.283 109 M HA 0.629 5.109 4.480 -0.000 0.000 0.314 109 M C 0.225 176.393 176.300 -0.219 0.000 1.153 109 M CA 0.159 55.370 55.300 -0.148 0.000 1.084 109 M CB 1.484 33.925 32.600 -0.264 0.000 1.468 109 M HN 0.536 nan 8.290 nan 0.000 0.474 110 S N 0.421 116.021 115.700 -0.166 0.000 2.595 110 S HA 0.782 5.252 4.470 -0.000 0.000 0.281 110 S C -0.999 173.567 174.600 -0.056 0.000 1.117 110 S CA -0.918 57.120 58.200 -0.269 0.000 0.873 110 S CB 3.175 66.157 63.200 -0.363 0.000 1.108 110 S HN 0.585 nan 8.310 nan 0.000 0.477 111 K N 0.881 121.228 120.400 -0.088 0.000 2.589 111 K HA 0.387 4.707 4.320 -0.000 0.000 0.265 111 K C -2.072 174.513 176.600 -0.025 0.000 0.935 111 K CA -0.472 55.851 56.287 0.059 0.000 0.850 111 K CB 1.356 34.064 32.500 0.348 0.000 1.372 111 K HN 0.407 nan 8.250 nan 0.000 0.420 112 V N 3.991 123.895 119.914 -0.016 0.000 2.284 112 V HA 0.178 4.298 4.120 -0.000 0.000 0.260 112 V C -0.070 176.021 176.094 -0.005 0.000 1.084 112 V CA -0.728 61.557 62.300 -0.027 0.000 0.894 112 V CB 0.850 32.655 31.823 -0.029 0.000 1.119 112 V HN 0.450 nan 8.190 nan 0.000 0.484 113 V N 8.547 128.463 119.914 0.004 0.000 2.555 113 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 113 V C -0.926 175.171 176.094 0.005 0.000 1.044 113 V CA -0.881 61.427 62.300 0.014 0.000 1.026 113 V CB 1.297 33.136 31.823 0.027 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 1.024 178.327 177.300 0.004 0.000 1.163 114 P CA 1.290 64.390 63.100 0.000 0.000 0.889 114 P CB 0.227 31.926 31.700 -0.001 0.000 0.790 115 D N -1.027 119.378 120.400 0.008 0.000 2.078 115 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 115 D C 1.897 178.204 176.300 0.012 0.000 0.990 115 D CA 1.193 55.199 54.000 0.010 0.000 0.827 115 D CB -1.001 39.808 40.800 0.014 0.000 0.975 115 D HN 0.003 nan 8.370 nan 0.000 0.451 116 V N -0.821 119.101 119.914 0.014 0.000 2.504 116 V HA 0.491 4.611 4.120 -0.000 0.000 0.215 116 V C 1.455 177.554 176.094 0.007 0.000 1.123 116 V CA 1.297 63.606 62.300 0.014 0.000 1.143 116 V CB -0.532 31.302 31.823 0.018 0.000 0.743 116 V HN 0.438 nan 8.190 nan 0.000 0.494 117 G N -0.853 107.947 108.800 0.001 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 -1.143 173.735 174.900 -0.035 0.000 1.169 117 G CA -0.408 44.685 45.100 -0.011 0.000 0.992 117 G HN 0.274 nan 8.290 nan 0.000 0.490 118 K N 0.879 121.244 120.400 -0.058 0.000 2.349 118 K HA 0.500 4.819 4.320 -0.000 0.000 0.289 118 K C 0.252 176.731 176.600 -0.201 0.000 1.064 118 K CA -0.280 55.919 56.287 -0.148 0.000 0.947 118 K CB 0.498 32.899 32.500 -0.165 0.000 1.007 118 K HN 0.738 nan 8.250 nan 0.000 0.478 119 V N 1.355 121.108 119.914 -0.268 0.000 2.994 119 V HA 0.676 4.795 4.120 -0.000 0.000 0.318 119 V C -0.929 174.867 176.094 -0.497 0.000 1.085 119 V CA -0.986 61.180 62.300 -0.223 0.000 0.998 119 V CB 1.195 32.959 31.823 -0.100 0.000 1.063 119 V HN 0.519 nan 8.190 nan 0.000 0.447 120 F N 1.090 120.906 119.950 -0.224 0.000 2.493 120 F HA 0.712 5.239 4.527 -0.000 0.000 0.329 120 F C 0.302 175.876 175.800 -0.376 0.000 1.126 120 F CA -0.597 57.232 58.000 -0.285 0.000 0.937 120 F CB 1.934 40.752 39.000 -0.304 0.000 1.146 120 F HN 0.510 nan 8.300 nan 0.000 0.442 121 R N 4.190 124.536 120.500 -0.257 0.000 2.337 121 R HA 0.473 4.813 4.340 -0.000 0.000 0.319 121 R C -1.396 174.768 176.300 -0.227 0.000 0.954 121 R CA -0.601 55.291 56.100 -0.346 0.000 0.840 121 R CB 0.961 30.860 30.300 -0.670 0.000 1.164 121 R HN 0.807 nan 8.270 nan 0.000 0.472 122 L N 4.231 125.367 121.223 -0.145 0.000 2.281 122 L HA 0.264 4.604 4.340 -0.000 0.000 0.285 122 L C -0.509 176.381 176.870 0.034 0.000 1.074 122 L CA -0.225 54.607 54.840 -0.015 0.000 0.817 122 L CB 0.859 42.981 42.059 0.106 0.000 1.168 122 L HN 0.569 nan 8.230 nan 0.000 0.434 123 E N 5.436 125.649 120.200 0.022 0.000 2.063 123 E HA 0.374 4.724 4.350 -0.000 0.000 0.265 123 E C -1.104 175.536 176.600 0.067 0.000 0.919 123 E CA -0.197 56.224 56.400 0.034 0.000 0.756 123 E CB 1.957 31.661 29.700 0.006 0.000 1.120 123 E HN 0.265 nan 8.360 nan 0.000 0.414 124 V N 2.694 122.664 119.914 0.093 0.000 2.808 124 V HA 0.382 4.502 4.120 -0.000 0.000 0.308 124 V C -0.721 175.421 176.094 0.081 0.000 1.099 124 V CA -0.940 61.415 62.300 0.091 0.000 0.920 124 V CB 2.805 34.702 31.823 0.123 0.000 1.014 124 V HN 0.387 nan 8.190 nan 0.000 0.425 125 V N 5.835 125.785 119.914 0.060 0.000 2.628 125 V HA 0.820 4.940 4.120 -0.000 0.000 0.306 125 V C -0.908 175.205 176.094 0.031 0.000 1.045 125 V CA -0.278 62.052 62.300 0.051 0.000 0.905 125 V CB 2.111 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 4.788 124.715 119.914 0.021 0.000 2.769 126 V HA 0.576 4.695 4.120 -0.000 0.000 0.312 126 V C 0.037 176.127 176.094 -0.008 0.000 1.061 126 V CA -0.535 61.763 62.300 -0.003 0.000 0.931 126 V CB 2.273 34.083 31.823 -0.022 0.000 1.010 126 V HN 0.971 nan 8.190 nan 0.000 0.433 127 D N 4.588 124.977 120.400 -0.018 0.000 2.856 127 D HA 0.194 4.834 4.640 -0.000 0.000 0.242 127 D C -0.071 176.213 176.300 -0.027 0.000 1.226 127 D CA 0.345 54.334 54.000 -0.019 0.000 0.855 127 D CB 0.204 40.992 40.800 -0.020 0.000 1.065 127 D HN 0.461 nan 8.370 nan 0.000 0.462 128 Q N 0.118 119.900 119.800 -0.029 0.000 2.421 128 Q HA 0.372 4.712 4.340 -0.000 0.000 0.280 128 Q C -2.649 173.334 176.000 -0.028 0.000 1.085 128 Q CA -2.061 53.719 55.803 -0.037 0.000 0.807 128 Q CB 2.363 31.066 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 -0.015 0.000 1.186 129 P CA 0.410 63.496 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 2.408 122.001 119.600 -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 0.006 0.000 1.125 130 M CB -0.414 32.180 32.600 -0.010 0.000 1.339 130 M HN 0.192 nan 8.290 nan 0.000 0.409 131 E N 0.428 120.631 120.200 0.004 0.000 2.160 131 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 131 E C 2.039 178.679 176.600 0.068 0.000 0.991 131 E CA 1.284 57.694 56.400 0.016 0.000 0.810 131 E CB -0.090 29.588 29.700 -0.036 0.000 0.742 131 E HN 0.351 nan 8.360 nan 0.000 0.466 132 R N -0.387 120.128 120.500 0.024 0.000 2.073 132 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 132 R C 2.185 178.487 176.300 0.003 0.000 1.134 132 R CA 0.921 57.023 56.100 0.004 0.000 0.952 132 R CB -0.709 29.571 30.300 -0.033 0.000 0.850 132 R HN 0.242 nan 8.270 nan 0.000 0.433 133 L N -0.242 120.984 121.223 0.005 0.000 2.079 133 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 133 L C 2.213 179.109 176.870 0.044 0.000 1.081 133 L CA 1.501 56.337 54.840 -0.008 0.000 0.752 133 L CB -0.985 41.079 42.059 0.007 0.000 0.896 133 L HN 0.169 nan 8.230 nan 0.000 0.433 134 Y N 1.271 121.560 120.300 -0.019 0.000 2.036 134 Y HA -0.348 4.202 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 2.302 60.400 58.100 -0.002 0.000 1.106 134 Y CB -0.400 38.058 38.460 -0.003 0.000 0.976 134 Y HN 0.453 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 1.599 58.035 56.400 0.059 0.000 0.810 135 E CB -0.428 29.332 29.700 0.101 0.000 0.742 135 E HN 0.492 nan 8.360 nan 0.000 0.466 136 E N 0.009 120.190 120.200 -0.031 0.000 2.285 136 E HA -0.038 4.311 4.350 -0.000 0.000 0.194 136 E C 1.707 178.324 176.600 0.028 0.000 0.997 136 E CA 0.408 56.780 56.400 -0.046 0.000 0.845 136 E CB 0.208 29.813 29.700 -0.158 0.000 0.782 136 E HN 0.284 nan 8.360 nan 0.000 0.491 137 L N -0.792 120.423 121.223 -0.013 0.000 2.470 137 L HA -0.019 4.320 4.340 -0.000 0.000 0.219 137 L C 1.907 178.743 176.870 -0.055 0.000 1.071 137 L CA 0.492 55.358 54.840 0.043 0.000 0.850 137 L CB 0.536 42.608 42.059 0.022 0.000 1.040 137 L HN -0.011 nan 8.230 nan 0.000 0.475 138 V N -4.998 114.791 119.914 -0.209 0.000 3.054 138 V HA 0.176 4.296 4.120 -0.000 0.000 0.227 138 V C 1.889 177.832 176.094 -0.252 0.000 1.252 138 V CA 0.475 62.618 62.300 -0.262 0.000 1.279 138 V CB -0.513 31.044 31.823 -0.444 0.000 1.118 138 V HN 0.230 nan 8.190 nan 0.000 0.504 139 E N 1.246 121.285 120.200 -0.267 0.000 2.209 139 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 139 E C 1.543 178.082 176.600 -0.100 0.000 0.993 139 E CA 1.428 57.738 56.400 -0.149 0.000 0.819 139 E CB 0.086 29.762 29.700 -0.040 0.000 0.745 139 E HN 0.661 nan 8.360 nan 0.000 0.477 140 R N -0.344 120.115 120.500 -0.068 0.000 2.690 140 R HA 0.191 4.530 4.340 -0.000 0.000 0.419 140 R C 1.532 177.845 176.300 0.023 0.000 1.090 140 R CA -0.021 56.071 56.100 -0.015 0.000 1.064 140 R CB 0.216 30.528 30.300 0.019 0.000 1.391 140 R HN 0.265 nan 8.270 nan 0.000 0.586 141 M N -1.141 118.444 119.600 -0.025 0.000 2.296 141 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 141 M C 1.120 177.404 176.300 -0.027 0.000 1.064 141 M CA 1.628 56.925 55.300 -0.004 0.000 1.109 141 M CB -0.070 32.504 32.600 -0.042 0.000 1.396 141 M HN 0.021 nan 8.290 nan 0.000 0.430 142 E N 1.230 121.403 120.200 -0.045 0.000 2.209 142 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 142 E C 1.730 178.310 176.600 -0.034 0.000 0.993 142 E CA 1.295 57.668 56.400 -0.045 0.000 0.819 142 E CB -0.063 29.608 29.700 -0.049 0.000 0.745 142 E HN 0.751 nan 8.360 nan 0.000 0.477 143 A N 0.858 123.676 122.820 -0.004 0.000 2.387 143 A HA 0.104 4.424 4.320 -0.000 0.000 0.234 143 A C 1.822 179.408 177.584 0.004 0.000 1.253 143 A CA -0.264 51.780 52.037 0.012 0.000 0.894 143 A CB -0.388 18.644 19.000 0.052 0.000 0.963 143 A HN 0.281 nan 8.150 nan 0.000 0.508 144 M N -1.380 118.188 119.600 -0.053 0.000 2.630 144 M HA 0.103 4.582 4.480 -0.000 0.000 0.254 144 M C 1.416 177.252 176.300 -0.773 0.000 1.092 144 M CA 1.538 56.616 55.300 -0.370 0.000 1.087 144 M CB -0.318 32.167 32.600 -0.191 0.000 1.453 144 M HN 0.148 nan 8.290 nan 0.000 0.509 145 G N 0.750 109.323 108.800 -0.379 0.000 2.744 145 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.211 145 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.211 145 G C 1.180 175.916 174.900 -0.273 0.000 1.143 145 G CA 0.326 45.237 45.100 -0.316 0.000 0.788 145 G HN 0.658 nan 8.290 nan 0.000 0.534 146 E N 0.184 120.242 120.200 -0.236 0.000 2.014 146 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 146 E C 1.974 178.538 176.600 -0.060 0.000 0.980 146 E CA 0.892 57.244 56.400 -0.081 0.000 0.807 146 E CB -0.240 29.495 29.700 0.058 0.000 0.770 146 E HN 0.745 nan 8.360 nan 0.000 0.451 147 W N 1.009 122.285 121.300 -0.040 0.000 3.434 147 W HA 0.289 4.949 4.660 -0.001 0.000 0.297 147 W C 0.059 176.523 176.519 -0.091 0.000 1.295 147 W CA -0.367 56.955 57.345 -0.038 0.000 1.731 147 W CB -0.347 29.095 29.460 -0.029 0.000 1.070 147 W HN -0.124 nan 8.180 nan 0.000 0.726 148 N N 1.670 120.083 118.700 -0.479 0.000 2.519 148 N HA 0.244 4.984 4.740 -0.000 0.000 0.286 148 N C -2.228 173.039 175.510 -0.405 0.000 1.079 148 N CA -2.093 50.613 53.050 -0.573 0.000 0.878 148 N CB 2.256 40.276 38.487 -0.777 0.000 1.375 148 N HN -0.361 nan 8.380 nan 0.000 0.514 149 P HA 0.050 nan 4.420 nan 0.000 0.219 149 P C 0.562 177.770 177.300 -0.153 0.000 1.150 149 P CA 0.828 63.797 63.100 -0.218 0.000 0.814 149 P CB 0.462 32.060 31.700 -0.169 0.000 0.787 150 N N -0.480 118.125 118.700 -0.160 0.000 2.519 150 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 150 N C 0.387 175.866 175.510 -0.051 0.000 1.062 150 N CA 0.627 53.641 53.050 -0.060 0.000 0.910 150 N CB -0.481 38.008 38.487 0.002 0.000 0.958 150 N HN 0.174 nan 8.380 nan 0.000 0.445 151 V N -2.810 117.037 119.914 -0.112 0.000 2.656 151 V HA 0.452 4.571 4.120 -0.000 0.000 0.307 151 V C 0.810 176.838 176.094 -0.111 0.000 1.051 151 V CA -1.004 61.238 62.300 -0.097 0.000 0.893 151 V CB 2.633 34.374 31.823 -0.136 0.000 0.999 151 V HN -0.193 nan 8.190 nan 0.000 0.426 152 K N 2.195 122.551 120.400 -0.074 0.000 2.190 152 K HA 0.350 4.670 4.320 -0.000 0.000 0.202 152 K C 0.517 177.080 176.600 -0.062 0.000 1.045 152 K CA 0.765 57.014 56.287 -0.064 0.000 0.976 152 K CB 0.407 32.883 32.500 -0.040 0.000 0.849 152 K HN 0.911 nan 8.250 nan 0.000 0.468 153 E N 0.344 120.512 120.200 -0.053 0.000 2.347 153 E HA 0.242 4.591 4.350 -0.000 0.000 0.285 153 E C -1.809 174.769 176.600 -0.038 0.000 0.925 153 E CA -0.587 55.791 56.400 -0.038 0.000 0.779 153 E CB 1.312 31.012 29.700 0.000 0.000 1.233 153 E HN 0.048 nan 8.360 nan 0.000 0.414 154 I N 3.981 124.525 120.570 -0.043 0.000 2.410 154 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 154 I C -0.562 175.550 176.117 -0.009 0.000 1.009 154 I CA -0.567 60.711 61.300 -0.036 0.000 1.111 154 I CB 1.489 39.451 38.000 -0.064 0.000 1.262 154 I HN 0.177 nan 8.210 nan 0.000 0.443 155 K N 5.266 125.684 120.400 0.029 0.000 2.376 155 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 155 K C -1.037 175.565 176.600 0.004 0.000 0.939 155 K CA -0.802 55.498 56.287 0.022 0.000 0.809 155 K CB 2.567 35.097 32.500 0.049 0.000 1.121 155 K HN 0.238 nan 8.250 nan 0.000 0.425 156 V N 6.036 125.930 119.914 -0.033 0.000 2.403 156 V HA 0.028 4.147 4.120 -0.000 0.000 0.265 156 V C 1.869 177.913 176.094 -0.083 0.000 1.034 156 V CA 0.095 62.364 62.300 -0.051 0.000 1.036 156 V CB -0.095 31.672 31.823 -0.094 0.000 1.032 156 V HN 0.661 nan 8.190 nan 0.000 0.478 157 L N 3.080 124.203 121.223 -0.166 0.000 2.156 157 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 157 L C 1.040 177.784 176.870 -0.211 0.000 1.095 157 L CA 1.114 55.790 54.840 -0.274 0.000 0.770 157 L CB -0.100 41.541 42.059 -0.697 0.000 0.914 157 L HN 0.760 nan 8.230 nan 0.000 0.439 158 Q N -0.169 119.519 119.800 -0.186 0.000 2.541 158 Q HA 0.244 4.584 4.340 -0.000 0.000 0.259 158 Q C -1.611 174.391 176.000 0.004 0.000 0.974 158 Q CA -0.590 55.176 55.803 -0.062 0.000 0.955 158 Q CB 1.751 30.481 28.738 -0.014 0.000 1.517 158 Q HN 0.007 nan 8.270 nan 0.000 0.412 159 K N 3.610 124.038 120.400 0.047 0.000 2.185 159 K HA 0.594 4.914 4.320 -0.000 0.000 0.269 159 K C -0.650 176.029 176.600 0.132 0.000 0.987 159 K CA -0.397 55.954 56.287 0.106 0.000 0.865 159 K CB 1.184 33.710 32.500 0.043 0.000 1.090 159 K HN 0.447 nan 8.250 nan 0.000 0.450 160 I N 1.806 122.482 120.570 0.176 0.000 2.465 160 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 160 I C 0.896 177.151 176.117 0.229 0.000 1.014 160 I CA -0.559 60.870 61.300 0.214 0.000 1.093 160 I CB 1.625 39.753 38.000 0.213 0.000 1.267 160 I HN 0.895 nan 8.210 nan 0.000 0.431 161 G N 5.623 114.614 108.800 0.320 0.000 2.596 161 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.295 161 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.295 161 G C 0.489 175.498 174.900 0.183 0.000 1.240 161 G CA 0.703 45.977 45.100 0.291 0.000 0.985 161 G HN 0.630 nan 8.290 nan 0.000 0.555 162 K N -0.189 120.300 120.400 0.150 0.000 2.329 162 K HA 0.274 4.593 4.320 -0.000 0.000 0.198 162 K C 2.036 178.732 176.600 0.160 0.000 1.085 162 K CA 1.358 57.723 56.287 0.130 0.000 0.961 162 K CB 0.076 32.639 32.500 0.104 0.000 0.971 162 K HN 0.373 nan 8.250 nan 0.000 0.502 163 D N 0.017 120.508 120.400 0.152 0.000 2.414 163 D HA -0.013 4.627 4.640 -0.000 0.000 0.237 163 D C 0.428 176.852 176.300 0.205 0.000 0.975 163 D CA 0.923 55.026 54.000 0.172 0.000 0.917 163 D CB -0.301 40.555 40.800 0.093 0.000 1.061 163 D HN 0.223 nan 8.370 nan 0.000 0.480 164 T N -0.387 114.226 114.554 0.099 0.000 2.868 164 T HA 0.487 4.836 4.350 -0.000 0.000 0.292 164 T C 0.021 174.791 174.700 0.117 0.000 1.028 164 T CA -0.622 61.453 62.100 -0.041 0.000 1.059 164 T CB 0.711 69.555 68.868 -0.040 0.000 0.991 164 T HN 0.160 nan 8.240 nan 0.000 0.531 165 F N -1.497 118.423 119.950 -0.050 0.000 2.740 165 F HA 0.593 5.120 4.527 -0.000 0.000 0.312 165 F C -1.738 173.965 175.800 -0.161 0.000 1.121 165 F CA -1.733 56.210 58.000 -0.096 0.000 0.977 165 F CB 0.516 39.470 39.000 -0.077 0.000 1.265 165 F HN 0.559 nan 8.300 nan 0.000 0.443 166 I N 2.387 122.906 120.570 -0.085 0.000 2.385 166 I HA 0.670 4.839 4.170 -0.000 0.000 0.294 166 I C -0.071 175.956 176.117 -0.149 0.000 0.988 166 I CA -0.648 60.496 61.300 -0.259 0.000 1.265 166 I CB 2.159 39.807 38.000 -0.587 0.000 1.388 166 I HN 0.850 nan 8.210 nan 0.000 0.480 167 T N 0.678 115.168 114.554 -0.106 0.000 2.906 167 T HA 0.408 4.758 4.350 -0.000 0.000 0.295 167 T C -0.931 173.775 174.700 0.011 0.000 1.061 167 T CA -0.778 61.307 62.100 -0.026 0.000 1.000 167 T CB 1.670 70.563 68.868 0.042 0.000 1.103 167 T HN 0.636 nan 8.240 nan 0.000 0.486 168 H N 0.747 119.786 119.070 -0.051 0.000 2.691 168 H HA 0.484 5.040 4.556 -0.000 0.000 0.281 168 H C -0.343 175.010 175.328 0.042 0.000 1.121 168 H CA -0.433 55.617 56.048 0.004 0.000 1.254 168 H CB 0.663 30.417 29.762 -0.013 0.000 1.390 168 H HN 0.796 nan 8.280 nan 0.000 0.491 169 E N 5.543 125.626 120.200 -0.195 0.000 2.044 169 E HA 0.167 4.517 4.350 -0.000 0.000 0.282 169 E C -1.061 175.446 176.600 -0.156 0.000 1.031 169 E CA -0.969 55.370 56.400 -0.100 0.000 0.824 169 E CB 0.417 30.140 29.700 0.039 0.000 1.076 169 E HN 0.486 nan 8.360 nan 0.000 0.395 170 L N 5.002 126.090 121.223 -0.226 0.000 2.268 170 L HA 0.490 4.829 4.340 -0.000 0.000 0.289 170 L C -0.499 176.342 176.870 -0.048 0.000 1.064 170 L CA 0.016 54.752 54.840 -0.172 0.000 0.824 170 L CB 0.537 42.541 42.059 -0.092 0.000 1.202 170 L HN 0.597 nan 8.230 nan 0.000 0.433 183 D N 1.628 121.664 120.400 -0.605 0.000 2.414 183 D HA 0.619 5.259 4.640 -0.000 0.000 0.241 183 D C -0.737 175.001 176.300 -0.937 0.000 1.008 183 D CA -0.478 53.141 54.000 -0.635 0.000 1.001 183 D CB 1.142 41.795 40.800 -0.245 0.000 1.277 183 D HN 0.226 nan 8.370 nan 0.000 0.538 184 F N -1.113 118.754 119.950 -0.138 0.000 2.591 184 F HA 0.468 4.994 4.527 -0.000 0.000 0.309 184 F C -0.521 175.284 175.800 0.008 0.000 1.098 184 F CA -1.145 56.855 58.000 -0.001 0.000 0.937 184 F CB 2.601 41.663 39.000 0.104 0.000 1.250 184 F HN 0.045 nan 8.300 nan 0.000 0.447 185 V N 2.423 122.508 119.914 0.285 0.000 2.357 185 V HA 0.593 4.712 4.120 -0.000 0.000 0.281 185 V C -0.781 175.412 176.094 0.165 0.000 1.015 185 V CA -0.353 62.082 62.300 0.226 0.000 0.827 185 V CB 1.266 33.243 31.823 0.258 0.000 1.018 185 V HN 0.832 nan 8.190 nan 0.000 0.432 186 S N 2.823 118.568 115.700 0.074 0.000 2.569 186 S HA 0.674 5.143 4.470 -0.000 0.000 0.280 186 S C -0.662 173.891 174.600 -0.077 0.000 1.111 186 S CA -0.566 57.648 58.200 0.025 0.000 0.887 186 S CB 2.464 65.656 63.200 -0.012 0.000 1.095 186 S HN 0.500 nan 8.310 nan 0.000 0.476 187 V N 2.851 122.721 119.914 -0.074 0.000 2.743 187 V HA 0.784 4.904 4.120 -0.000 0.000 0.301 187 V C -0.920 175.025 176.094 -0.248 0.000 1.057 187 V CA -0.434 61.767 62.300 -0.166 0.000 1.006 187 V CB 1.062 32.857 31.823 -0.046 0.000 1.024 187 V HN 0.951 nan 8.190 nan 0.000 0.473 188 R N 4.431 124.649 120.500 -0.468 0.000 2.604 188 R HA 0.570 4.909 4.340 -0.000 0.000 0.270 188 R C -1.649 174.214 176.300 -0.729 0.000 1.052 188 R CA -0.627 55.141 56.100 -0.553 0.000 0.902 188 R CB 0.886 30.847 30.300 -0.565 0.000 1.233 188 R HN 0.640 nan 8.270 nan 0.000 0.455 189 C N 2.081 121.153 119.300 -0.382 0.000 2.322 189 C HA 0.782 5.242 4.460 -0.000 0.000 0.324 189 C C 0.330 175.268 174.990 -0.087 0.000 1.284 189 C CA -0.136 58.747 59.018 -0.224 0.000 1.606 189 C CB 0.529 28.207 27.740 -0.104 0.000 2.251 189 C HN 0.898 nan 8.230 nan 0.000 0.502 190 A N 6.645 129.499 122.820 0.057 0.000 3.056 190 A HA 0.424 4.743 4.320 -0.000 0.000 0.328 190 A C 0.192 177.888 177.584 0.187 0.000 1.233 190 A CA -0.268 51.871 52.037 0.170 0.000 0.965 190 A CB -0.166 19.017 19.000 0.304 0.000 1.123 190 A HN 0.890 nan 8.150 nan 0.000 0.502 191 K N 0.514 120.987 120.400 0.122 0.000 2.127 191 K HA 0.679 4.999 4.320 -0.000 0.000 0.240 191 K C -0.589 176.078 176.600 0.112 0.000 1.024 191 K CA -0.549 55.800 56.287 0.104 0.000 0.918 191 K CB 0.997 33.535 32.500 0.063 0.000 1.108 191 K HN 0.697 nan 8.250 nan 0.000 0.485 192 R N 0.178 120.720 120.500 0.070 0.000 2.560 192 R HA 0.259 4.598 4.340 -0.000 0.000 0.267 192 R C -0.898 175.415 176.300 0.022 0.000 1.150 192 R CA -0.789 55.338 56.100 0.044 0.000 0.997 192 R CB 0.298 30.599 30.300 0.002 0.000 1.250 192 R HN 0.302 nan 8.270 nan 0.000 0.433 193 R N 1.666 122.183 120.500 0.027 0.000 3.298 193 R HA 0.356 4.696 4.340 -0.000 0.000 0.249 193 R C 1.016 177.318 176.300 0.003 0.000 1.563 193 R CA 0.780 56.892 56.100 0.020 0.000 1.378 193 R CB -0.303 30.017 30.300 0.034 0.000 1.250 193 R HN 1.058 nan 8.270 nan 0.000 0.580 194 G N -0.505 108.285 108.800 -0.017 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 1.142 176.011 174.900 -0.053 0.000 1.534 194 G CA 0.390 45.467 45.100 -0.037 0.000 1.031 194 G HN 0.451 nan 8.290 nan 0.000 0.724 195 S N 0.579 116.252 115.700 -0.045 0.000 2.522 195 S HA 0.358 4.828 4.470 -0.000 0.000 0.227 195 S C 0.981 175.531 174.600 -0.083 0.000 0.986 195 S CA 1.762 59.917 58.200 -0.075 0.000 0.929 195 S CB -0.182 62.967 63.200 -0.084 0.000 0.769 195 S HN 2.103 nan 8.310 nan 0.000 0.529 196 T N -0.457 114.083 114.554 -0.023 0.000 2.890 196 T HA 0.642 4.991 4.350 -0.000 0.000 0.295 196 T C -0.455 174.276 174.700 0.053 0.000 0.993 196 T CA -0.796 61.324 62.100 0.033 0.000 0.979 196 T CB 0.506 69.453 68.868 0.131 0.000 0.967 196 T HN 0.197 nan 8.240 nan 0.000 0.441 197 C N 2.801 122.144 119.300 0.072 0.000 2.370 197 C HA 0.915 5.375 4.460 -0.000 0.000 0.354 197 C C 0.340 175.420 174.990 0.151 0.000 1.218 197 C CA -0.560 58.534 59.018 0.126 0.000 2.154 197 C CB 0.851 28.712 27.740 0.201 0.000 2.391 197 C HN 0.956 nan 8.230 nan 0.000 0.540 198 V N 4.992 124.997 119.914 0.151 0.000 2.777 198 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 198 V C -1.244 174.900 176.094 0.084 0.000 1.112 198 V CA -0.495 61.870 62.300 0.108 0.000 0.917 198 V CB 1.683 33.558 31.823 0.087 0.000 1.018 198 V HN 0.862 nan 8.190 nan 0.000 0.426 199 L N 7.327 128.574 121.223 0.040 0.000 2.264 199 L HA 0.944 5.284 4.340 -0.000 0.000 0.289 199 L C 0.305 177.157 176.870 -0.029 0.000 1.044 199 L CA 0.270 55.105 54.840 -0.008 0.000 0.807 199 L CB 1.069 43.093 42.059 -0.057 0.000 1.192 199 L HN 0.988 nan 8.230 nan 0.000 0.425 200 A N 3.658 126.446 122.820 -0.053 0.000 2.263 200 A HA 1.011 5.331 4.320 -0.000 0.000 0.318 200 A C 0.041 177.554 177.584 -0.118 0.000 1.111 200 A CA -0.033 51.970 52.037 -0.058 0.000 0.901 200 A CB 1.274 20.249 19.000 -0.042 0.000 1.280 200 A HN 1.052 nan 8.150 nan 0.000 0.503 201 G N -1.558 107.184 108.800 -0.096 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 -1.052 173.807 174.900 -0.068 0.000 1.539 201 G CA -0.109 44.914 45.100 -0.129 0.000 0.893 201 G HN 2.078 nan 8.290 nan 0.000 0.636 202 M N -0.267 119.305 119.600 -0.047 0.000 2.523 202 M HA 0.789 5.268 4.480 -0.000 0.000 0.287 202 M C -0.126 176.213 176.300 0.066 0.000 1.160 202 M CA -0.731 54.588 55.300 0.032 0.000 0.902 202 M CB 1.546 34.172 32.600 0.043 0.000 1.752 202 M HN 2.192 nan 8.290 nan 0.000 0.504 203 A N 1.784 124.687 122.820 0.138 0.000 2.580 203 A HA 0.462 4.782 4.320 -0.000 0.000 0.244 203 A C 0.140 177.809 177.584 0.141 0.000 1.045 203 A CA 0.944 53.080 52.037 0.164 0.000 0.761 203 A CB -0.264 18.850 19.000 0.190 0.000 0.962 203 A HN 0.831 nan 8.150 nan 0.000 0.512 204 T N 1.134 115.785 114.554 0.161 0.000 2.940 204 T HA 0.507 4.856 4.350 -0.000 0.000 0.288 204 T C -0.984 173.867 174.700 0.251 0.000 1.045 204 T CA -0.622 61.607 62.100 0.215 0.000 1.018 204 T CB 0.844 69.879 68.868 0.279 0.000 1.151 204 T HN 0.575 nan 8.240 nan 0.000 0.529 205 D N 1.964 122.541 120.400 0.295 0.000 2.467 205 D HA 0.303 4.943 4.640 -0.000 0.000 0.220 205 D C -1.254 175.277 176.300 0.386 0.000 1.103 205 D CA -0.078 54.078 54.000 0.260 0.000 0.886 205 D CB 0.209 41.097 40.800 0.148 0.000 1.025 205 D HN 0.261 nan 8.370 nan 0.000 0.514 206 F N 1.900 121.962 119.950 0.187 0.000 2.300 206 F HA 0.378 4.905 4.527 -0.000 0.000 0.364 206 F C 1.527 177.391 175.800 0.108 0.000 1.090 206 F CA -0.860 57.242 58.000 0.169 0.000 1.200 206 F CB 0.578 39.622 39.000 0.074 0.000 1.493 206 F HN 0.420 nan 8.300 nan 0.000 0.518 207 G N 2.859 111.593 108.800 -0.110 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 1.421 176.206 174.900 -0.191 0.000 1.109 207 G CA 0.502 45.534 45.100 -0.113 0.000 0.749 207 G HN 0.507 nan 8.290 nan 0.000 0.568 208 N N -0.115 118.289 118.700 -0.492 0.000 2.485 208 N HA 0.053 4.793 4.740 -0.000 0.000 0.199 208 N C 0.421 175.926 175.510 -0.008 0.000 1.236 208 N CA 0.132 52.968 53.050 -0.357 0.000 0.852 208 N CB -0.042 38.072 38.487 -0.622 0.000 1.018 208 N HN 0.161 nan 8.380 nan 0.000 0.457 209 M N 0.472 120.129 119.600 0.095 0.000 4.463 209 M HA 0.232 4.711 4.480 -0.000 0.000 0.523 209 M C -2.945 173.415 176.300 0.099 0.000 2.065 209 M CA -0.788 54.602 55.300 0.149 0.000 0.509 209 M CB 0.696 33.472 32.600 0.294 0.000 2.446 209 M HN -0.250 nan 8.290 nan 0.000 0.576 210 P HA 0.155 nan 4.420 nan 0.000 0.282 210 P C -0.594 176.726 177.300 0.034 0.000 1.286 210 P CA -0.035 63.090 63.100 0.043 0.000 0.777 210 P CB 0.316 32.028 31.700 0.018 0.000 1.184 211 E N 0.101 120.321 120.200 0.035 0.000 2.360 211 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 211 E C -0.729 175.877 176.600 0.011 0.000 1.022 211 E CA -0.531 55.886 56.400 0.028 0.000 0.887 211 E CB 0.207 29.921 29.700 0.023 0.000 0.990 211 E HN 0.223 nan 8.360 nan 0.000 0.426 212 Q N 1.641 121.446 119.800 0.009 0.000 2.226 212 Q HA 0.269 4.608 4.340 -0.000 0.000 0.256 212 Q C -0.849 175.151 176.000 -0.001 0.000 0.962 212 Q CA -0.976 54.827 55.803 -0.000 0.000 0.887 212 Q CB 1.308 30.043 28.738 -0.005 0.000 1.282 212 Q HN 0.406 nan 8.270 nan 0.000 0.449 213 K N 0.240 120.638 120.400 -0.004 0.000 2.401 213 K HA 0.378 4.698 4.320 -0.000 0.000 0.278 213 K C 0.740 177.336 176.600 -0.007 0.000 1.018 213 K CA 1.401 57.684 56.287 -0.005 0.000 0.981 213 K CB 0.019 32.516 32.500 -0.005 0.000 0.933 213 K HN 0.641 nan 8.250 nan 0.000 0.477 214 G N 1.886 110.680 108.800 -0.010 0.000 2.475 214 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 214 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 214 G C -0.635 174.253 174.900 -0.020 0.000 1.127 214 G CA -0.106 44.986 45.100 -0.013 0.000 0.681 214 G HN 0.607 nan 8.290 nan 0.000 0.517 215 V N 2.602 122.503 119.914 -0.022 0.000 2.483 215 V HA 0.672 4.792 4.120 -0.000 0.000 0.295 215 V C 0.446 176.510 176.094 -0.051 0.000 1.035 215 V CA -0.472 61.804 62.300 -0.040 0.000 0.896 215 V CB 1.846 33.648 31.823 -0.036 0.000 0.986 215 V HN 0.578 nan 8.190 nan 0.000 0.447 216 I N 4.460 124.983 120.570 -0.078 0.000 2.342 216 I HA 0.497 4.666 4.170 -0.000 0.000 0.291 216 I C 0.422 176.459 176.117 -0.133 0.000 1.010 216 I CA -0.743 60.509 61.300 -0.080 0.000 1.308 216 I CB 0.753 38.713 38.000 -0.067 0.000 1.400 216 I HN 0.651 nan 8.210 nan 0.000 0.488 217 R N 6.872 127.316 120.500 -0.092 0.000 2.309 217 R HA 0.435 4.775 4.340 -0.000 0.000 0.331 217 R C -0.668 175.573 176.300 -0.098 0.000 1.116 217 R CA 0.067 56.104 56.100 -0.106 0.000 0.970 217 R CB 0.062 30.354 30.300 -0.012 0.000 1.024 217 R HN 0.699 nan 8.270 nan 0.000 0.472 218 A N 3.868 126.562 122.820 -0.209 0.000 2.286 218 A HA 0.428 4.747 4.320 -0.000 0.000 0.286 218 A C -0.587 177.102 177.584 0.175 0.000 1.097 218 A CA -0.559 51.456 52.037 -0.038 0.000 0.821 218 A CB 0.533 19.523 19.000 -0.016 0.000 1.076 218 A HN 0.803 nan 8.150 nan 0.000 0.490 219 E N 0.462 120.754 120.200 0.153 0.000 2.207 219 E HA 0.362 4.712 4.350 -0.000 0.000 0.270 219 E C -1.169 175.460 176.600 0.049 0.000 0.927 219 E CA -0.648 55.849 56.400 0.161 0.000 0.799 219 E CB 1.382 31.144 29.700 0.104 0.000 1.172 219 E HN 0.676 nan 8.360 nan 0.000 0.404 220 H N 0.865 119.995 119.070 0.099 0.000 2.467 220 H HA 0.285 4.840 4.556 -0.001 0.000 0.326 220 H C 0.224 175.560 175.328 0.015 0.000 1.094 220 H CA -0.352 55.697 56.048 0.002 0.000 1.253 220 H CB 1.733 31.446 29.762 -0.082 0.000 1.439 220 H HN 0.703 nan 8.280 nan 0.000 0.479 221 G N 2.801 111.667 108.800 0.110 0.000 2.535 221 G HA2 0.144 4.104 3.960 -0.000 0.000 0.282 221 G HA3 0.144 4.104 3.960 -0.000 0.000 0.282 221 G C -2.390 172.559 174.900 0.081 0.000 1.350 221 G CA -1.453 43.695 45.100 0.079 0.000 1.039 221 G HN 0.348 nan 8.290 nan 0.000 0.509 222 P HA 0.146 nan 4.420 nan 0.000 0.254 222 P C -0.488 176.842 177.300 0.050 0.000 1.186 222 P CA 0.678 63.804 63.100 0.044 0.000 0.868 222 P CB 0.251 31.974 31.700 0.038 0.000 0.856 223 T N 3.934 118.516 114.554 0.048 0.000 2.786 223 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 223 T C 0.171 174.911 174.700 0.068 0.000 0.992 223 T CA -0.326 61.818 62.100 0.074 0.000 0.954 223 T CB 0.317 69.239 68.868 0.090 0.000 0.934 223 T HN 0.455 nan 8.240 nan 0.000 0.440 224 C N 2.946 122.313 119.300 0.112 0.000 2.771 224 C HA 0.948 5.407 4.460 -0.000 0.000 0.333 224 C C -0.536 174.558 174.990 0.173 0.000 1.267 224 C CA -1.219 57.856 59.018 0.096 0.000 1.721 224 C CB 0.953 28.737 27.740 0.072 0.000 2.222 224 C HN 0.966 nan 8.230 nan 0.000 0.485 225 M N 2.247 121.902 119.600 0.091 0.000 2.221 225 M HA 0.550 5.030 4.480 -0.000 0.000 0.259 225 M C -1.870 174.475 176.300 0.074 0.000 1.001 225 M CA -0.065 55.281 55.300 0.077 0.000 1.009 225 M CB 1.516 34.041 32.600 -0.125 0.000 1.939 225 M HN 0.729 nan 8.290 nan 0.000 0.477 226 V N 5.787 125.764 119.914 0.106 0.000 2.427 226 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 226 V C -0.362 175.810 176.094 0.129 0.000 1.034 226 V CA -0.568 61.800 62.300 0.113 0.000 0.893 226 V CB 1.677 33.566 31.823 0.109 0.000 0.982 226 V HN 0.768 nan 8.190 nan 0.000 0.452 227 L N 4.928 126.233 121.223 0.138 0.000 2.276 227 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 227 L C -0.711 176.251 176.870 0.155 0.000 1.024 227 L CA -0.401 54.520 54.840 0.135 0.000 0.826 227 L CB 0.915 43.048 42.059 0.123 0.000 1.211 227 L HN 0.705 nan 8.230 nan 0.000 0.422 228 H N 4.431 123.531 119.070 0.051 0.000 2.658 228 H HA 0.422 4.977 4.556 -0.000 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 0.041 0.000 1.231 228 H CB 2.236 32.025 29.762 0.044 0.000 1.508 228 H HN 0.268 nan 8.280 nan 0.000 0.517 229 P HA -0.118 nan 4.420 nan 0.000 0.264 229 P C -0.106 177.180 177.300 -0.023 0.000 1.183 229 P CA -0.154 62.865 63.100 -0.134 0.000 0.763 229 P CB 0.498 32.079 31.700 -0.198 0.000 0.807 230 L N 3.474 124.714 121.223 0.029 0.000 2.543 230 L HA -0.093 4.247 4.340 -0.000 0.000 0.285 230 L C 1.565 178.475 176.870 0.067 0.000 1.236 230 L CA 0.581 55.461 54.840 0.066 0.000 0.871 230 L CB 0.019 42.101 42.059 0.039 0.000 1.121 230 L HN 0.544 nan 8.230 nan 0.000 0.501 231 A N 4.284 127.162 122.820 0.096 0.000 1.997 231 A HA -0.123 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 -0.562 18.483 19.000 0.075 0.000 0.813 231 A HN 1.002 nan 8.150 nan 0.000 0.454 232 G N -1.957 106.864 108.800 0.035 0.000 4.921 232 G HA2 0.447 4.406 3.960 -0.000 0.000 0.248 232 G HA3 0.447 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 0.021 0.000 0.825 232 G HN 0.747 nan 8.290 nan 0.000 0.538 233 S N 0.183 115.889 115.700 0.009 0.000 2.333 233 S HA 0.425 4.895 4.470 -0.000 0.000 0.250 233 S C -2.428 172.168 174.600 -0.006 0.000 0.959 233 S CA -0.501 57.700 58.200 0.002 0.000 1.037 233 S CB 1.723 64.926 63.200 0.006 0.000 1.215 233 S HN -0.040 nan 8.310 nan 0.000 0.410 234 P HA 0.022 nan 4.420 nan 0.000 0.222 234 P C 1.044 178.331 177.300 -0.022 0.000 1.147 234 P CA 0.750 63.835 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 -1.324 114.367 115.700 -0.015 0.000 2.561 235 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 235 S C 0.775 175.367 174.600 -0.013 0.000 0.977 235 S CA 0.729 58.920 58.200 -0.016 0.000 0.926 235 S CB -0.299 62.893 63.200 -0.014 0.000 0.769 235 S HN 0.240 nan 8.310 nan 0.000 0.533 236 K N 0.815 121.211 120.400 -0.006 0.000 2.281 236 K HA 0.571 4.890 4.320 -0.000 0.000 0.242 236 K C -0.994 175.612 176.600 0.009 0.000 0.971 236 K CA -0.494 55.794 56.287 0.002 0.000 0.834 236 K CB 1.933 34.439 32.500 0.010 0.000 1.181 236 K HN -0.135 nan 8.250 nan 0.000 0.435 237 T N 1.473 116.039 114.554 0.021 0.000 2.928 237 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 237 T C -1.220 173.519 174.700 0.066 0.000 1.000 237 T CA -0.751 61.373 62.100 0.039 0.000 0.989 237 T CB 1.371 70.257 68.868 0.030 0.000 1.005 237 T HN 0.280 nan 8.240 nan 0.000 0.442 238 K N 3.574 124.037 120.400 0.104 0.000 2.250 238 K HA 0.415 4.735 4.320 -0.000 0.000 0.280 238 K C -0.735 175.939 176.600 0.124 0.000 1.098 238 K CA -0.646 55.709 56.287 0.114 0.000 0.916 238 K CB -0.177 32.403 32.500 0.132 0.000 1.209 238 K HN 0.598 nan 8.250 nan 0.000 0.461 239 L N 4.639 125.931 121.223 0.114 0.000 2.261 239 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 239 L C -0.888 176.074 176.870 0.153 0.000 1.059 239 L CA 0.018 54.941 54.840 0.137 0.000 0.816 239 L CB 0.761 42.910 42.059 0.150 0.000 1.191 239 L HN 0.622 nan 8.230 nan 0.000 0.431 240 T N 4.412 119.052 114.554 0.144 0.000 2.756 240 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 240 T C -1.132 173.694 174.700 0.210 0.000 0.985 240 T CA -0.080 62.099 62.100 0.132 0.000 0.955 240 T CB 0.500 69.411 68.868 0.071 0.000 0.930 240 T HN 0.544 nan 8.240 nan 0.000 0.451 241 W N 6.750 128.037 121.300 -0.022 0.000 2.413 241 W HA 0.557 5.217 4.660 -0.000 0.000 0.308 241 W C -1.618 174.857 176.519 -0.073 0.000 0.997 241 W CA -2.237 55.080 57.345 -0.046 0.000 1.447 241 W CB 0.120 29.551 29.460 -0.050 0.000 1.263 241 W HN 0.431 nan 8.180 nan 0.000 0.416 242 L N 7.376 128.649 121.223 0.083 0.000 2.313 242 L HA 0.444 4.784 4.340 -0.000 0.000 0.282 242 L C -1.118 175.652 176.870 -0.166 0.000 1.092 242 L CA -0.180 54.597 54.840 -0.106 0.000 0.831 242 L CB 0.484 42.522 42.059 -0.035 0.000 1.159 242 L HN 0.358 nan 8.230 nan 0.000 0.442 243 L N 4.809 125.828 121.223 -0.340 0.000 2.329 243 L HA 0.725 5.065 4.340 -0.000 0.000 0.279 243 L C -0.519 176.314 176.870 -0.061 0.000 1.014 243 L CA 0.219 54.882 54.840 -0.296 0.000 0.814 243 L CB 1.928 43.580 42.059 -0.679 0.000 1.257 243 L HN 0.719 nan 8.230 nan 0.000 0.424 244 S N 5.710 121.420 115.700 0.017 0.000 2.776 244 S HA 0.778 5.247 4.470 -0.000 0.000 0.284 244 S C -1.131 173.479 174.600 0.016 0.000 1.160 244 S CA -0.519 57.705 58.200 0.041 0.000 1.051 244 S CB 0.262 63.487 63.200 0.041 0.000 1.037 244 S HN 0.507 nan 8.310 nan 0.000 0.485 245 I N 2.810 123.357 120.570 -0.038 0.000 2.769 245 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 245 I C -1.273 174.808 176.117 -0.060 0.000 1.128 245 I CA -0.847 60.355 61.300 -0.163 0.000 1.031 245 I CB 2.382 40.207 38.000 -0.291 0.000 1.235 245 I HN 0.467 nan 8.210 nan 0.000 0.423 246 D N 4.694 125.063 120.400 -0.051 0.000 2.432 246 D HA 0.306 4.946 4.640 -0.000 0.000 0.265 246 D C 0.593 176.900 176.300 0.012 0.000 1.160 246 D CA -0.466 53.533 54.000 -0.002 0.000 0.911 246 D CB 1.174 41.982 40.800 0.013 0.000 1.052 246 D HN 0.281 nan 8.370 nan 0.000 0.508 247 L N 2.688 123.918 121.223 0.012 0.000 2.189 247 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 247 L C 1.404 178.275 176.870 0.001 0.000 1.097 247 L CA 1.250 56.101 54.840 0.018 0.000 0.764 247 L CB -1.063 41.001 42.059 0.009 0.000 0.900 247 L HN 0.511 nan 8.230 nan 0.000 0.436 263 T N 1.050 115.574 114.554 -0.051 0.000 2.759 263 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 263 T C 1.517 176.287 174.700 0.118 0.000 1.042 263 T CA 1.918 64.027 62.100 0.015 0.000 1.140 263 T CB -0.108 68.716 68.868 -0.073 0.000 0.864 263 T HN 0.385 nan 8.240 nan 0.000 0.455 264 Q N 0.271 120.062 119.800 -0.014 0.000 2.049 264 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 264 Q C 2.822 178.988 176.000 0.275 0.000 0.971 264 Q CA 1.549 57.411 55.803 0.098 0.000 0.833 264 Q CB -0.455 28.165 28.738 -0.196 0.000 0.896 264 Q HN 0.594 nan 8.270 nan 0.000 0.434 265 V N -0.617 119.382 119.914 0.142 0.000 2.490 265 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 265 V C 1.194 177.386 176.094 0.164 0.000 1.061 265 V CA 2.165 64.547 62.300 0.136 0.000 1.064 265 V CB -0.484 31.382 31.823 0.070 0.000 0.670 265 V HN 0.106 nan 8.190 nan 0.000 0.461 266 D N 0.194 120.717 120.400 0.205 0.000 2.103 266 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 266 D C 1.763 178.312 176.300 0.415 0.000 0.978 266 D CA 1.705 55.856 54.000 0.253 0.000 0.829 266 D CB -0.515 40.471 40.800 0.310 0.000 0.981 266 D HN 0.558 nan 8.370 nan 0.000 0.464 267 F N 1.724 121.875 119.950 0.334 0.000 2.120 267 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 267 F C 2.102 178.086 175.800 0.307 0.000 1.095 267 F CA 1.703 59.913 58.000 0.351 0.000 1.249 267 F CB -0.248 38.972 39.000 0.367 0.000 0.995 267 F HN -0.048 nan 8.300 nan 0.000 0.480 268 A N 0.592 123.572 122.820 0.266 0.000 1.877 268 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 268 A C 2.075 179.642 177.584 -0.028 0.000 1.186 268 A CA 1.914 54.004 52.037 0.088 0.000 0.620 268 A CB -0.976 18.123 19.000 0.166 0.000 0.822 268 A HN 0.527 nan 8.150 nan 0.000 0.443 269 N N -0.029 118.659 118.700 -0.019 0.000 2.013 269 N HA -0.170 4.570 4.740 -0.000 0.000 0.195 269 N C 1.517 176.940 175.510 -0.145 0.000 1.051 269 N CA 2.072 55.047 53.050 -0.125 0.000 0.851 269 N CB -0.994 37.353 38.487 -0.232 0.000 1.044 269 N HN 0.749 nan 8.380 nan 0.000 0.422 270 H N 0.028 119.117 119.070 0.032 0.000 2.387 270 H HA -0.045 4.510 4.556 -0.000 0.000 0.299 270 H C 1.909 177.248 175.328 0.017 0.000 1.099 270 H CA 0.899 57.011 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 1.666 56.234 54.840 -0.454 0.000 0.745 271 L CB -0.394 41.320 42.059 -0.574 0.000 0.894 271 L HN 0.074 nan 8.230 nan 0.000 0.432 272 R N -0.438 119.933 120.500 -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 1.735 57.738 56.100 -0.162 0.000 0.968 272 R CB -0.391 29.846 30.300 -0.104 0.000 0.861 272 R HN 0.404 nan 8.270 nan 0.000 0.440 273 K N 1.062 121.388 120.400 -0.123 0.000 2.057 273 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 273 K C 1.231 177.761 176.600 -0.117 0.000 1.050 273 K CA 0.735 56.972 56.287 -0.083 0.000 0.935 273 K CB -0.004 32.483 32.500 -0.022 0.000 0.715 273 K HN -0.121 nan 8.250 nan 0.000 0.439 274 R N 0.000 120.377 120.500 -0.205 0.000 2.786 274 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 274 R CA 0.000 55.902 56.100 -0.330 0.000 0.921 274 R CB 0.000 29.791 30.300 -0.849 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535