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 2qf4_1_B DATA FIRST_RESID 106 DATA SEQUENCE SKLQATKTLA ADVIMRSPVS WKQELTLDAG RSKGASENML AIANGGLIGS DATA SEQUENCE VSKVEENSTI VNLLTNTENA DKISVKIQHG STTIYGIIIG YDKENDVLKI DATA SEQUENCE SQLNSNSDIS AGDKVTTGGL GNFNVADIPV GEVVATTHST DYLTREVTVK DATA SEQUENCE LSADTHNVDV IELVGNS 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 106 S HA 0.000 nan 4.470 nan 0.000 0.327 106 S C 0.000 174.615 174.600 0.024 0.000 1.055 106 S CA 0.000 58.211 58.200 0.018 0.000 1.107 106 S CB 0.000 63.209 63.200 0.015 0.000 0.593 107 K N 2.806 123.225 120.400 0.031 0.000 2.401 107 K HA 0.322 4.631 4.320 -0.017 0.000 0.278 107 K C -0.609 176.008 176.600 0.029 0.000 1.018 107 K CA -0.259 56.049 56.287 0.036 0.000 0.981 107 K CB 0.281 32.810 32.500 0.048 0.000 0.933 107 K HN 0.583 nan 8.250 nan 0.000 0.477 108 L N 6.441 127.679 121.223 0.026 0.000 2.342 108 L HA 0.149 4.479 4.340 -0.017 0.000 0.285 108 L C 0.075 176.958 176.870 0.022 0.000 1.095 108 L CA -0.033 54.819 54.840 0.021 0.000 0.843 108 L CB 0.063 42.132 42.059 0.017 0.000 1.201 108 L HN 0.752 nan 8.230 nan 0.000 0.445 109 Q N 3.091 122.904 119.800 0.021 0.000 2.482 109 Q HA 0.844 5.174 4.340 -0.017 0.000 0.286 109 Q C -1.761 174.250 176.000 0.018 0.000 1.007 109 Q CA -1.095 54.720 55.803 0.021 0.000 0.801 109 Q CB 2.465 31.219 28.738 0.027 0.000 1.455 109 Q HN 0.496 nan 8.270 nan 0.000 0.398 110 A N 0.931 123.761 122.820 0.016 0.000 2.350 110 A HA 0.852 5.162 4.320 -0.017 0.000 0.324 110 A C -0.407 177.188 177.584 0.017 0.000 1.118 110 A CA -0.093 51.953 52.037 0.015 0.000 0.783 110 A CB 1.701 20.708 19.000 0.011 0.000 1.236 110 A HN 0.835 nan 8.150 nan 0.000 0.457 111 T N -0.352 114.212 114.554 0.017 0.000 2.901 111 T HA 0.753 5.093 4.350 -0.017 0.000 0.293 111 T C -0.994 173.716 174.700 0.017 0.000 1.084 111 T CA -0.946 61.166 62.100 0.020 0.000 1.008 111 T CB 1.620 70.502 68.868 0.024 0.000 1.170 111 T HN 0.449 nan 8.240 nan 0.000 0.509 112 K N 1.868 122.280 120.400 0.019 0.000 2.259 112 K HA 0.680 4.990 4.320 -0.017 0.000 0.252 112 K C -0.215 176.397 176.600 0.019 0.000 0.936 112 K CA -0.607 55.690 56.287 0.017 0.000 0.810 112 K CB 1.968 34.477 32.500 0.015 0.000 1.143 112 K HN 1.038 nan 8.250 nan 0.000 0.427 113 T N -0.943 113.620 114.554 0.016 0.000 2.916 113 T HA 0.732 5.072 4.350 -0.017 0.000 0.292 113 T C -1.071 173.637 174.700 0.013 0.000 1.055 113 T CA -0.902 61.208 62.100 0.016 0.000 1.009 113 T CB 1.299 70.175 68.868 0.013 0.000 1.118 113 T HN 0.289 nan 8.240 nan 0.000 0.497 114 L N 1.812 123.042 121.223 0.012 0.000 2.562 114 L HA 0.796 5.126 4.340 -0.017 0.000 0.266 114 L C -0.652 176.222 176.870 0.007 0.000 0.949 114 L CA -0.548 54.298 54.840 0.009 0.000 0.879 114 L CB 1.431 43.497 42.059 0.011 0.000 1.278 114 L HN 1.193 nan 8.230 nan 0.000 0.404 115 A N 3.761 126.583 122.820 0.004 0.000 2.303 115 A HA 1.017 5.327 4.320 -0.017 0.000 0.317 115 A C -0.462 177.121 177.584 -0.001 0.000 1.149 115 A CA 0.246 52.283 52.037 0.001 0.000 0.822 115 A CB 1.165 20.165 19.000 -0.000 0.000 1.131 115 A HN 1.457 nan 8.150 nan 0.000 0.493 116 A N 1.557 124.375 122.820 -0.004 0.000 2.606 116 A HA 0.646 4.956 4.320 -0.017 0.000 0.293 116 A C -1.262 176.317 177.584 -0.010 0.000 1.082 116 A CA -0.787 51.247 52.037 -0.005 0.000 0.685 116 A CB 0.940 19.938 19.000 -0.003 0.000 1.284 116 A HN 0.748 nan 8.150 nan 0.000 0.408 117 D N 0.839 121.233 120.400 -0.011 0.000 2.304 117 D HA 0.355 4.985 4.640 -0.017 0.000 0.247 117 D C -0.097 176.192 176.300 -0.019 0.000 1.089 117 D CA 0.046 54.036 54.000 -0.015 0.000 0.910 117 D CB 1.653 42.444 40.800 -0.015 0.000 1.199 117 D HN 0.196 nan 8.370 nan 0.000 0.426 118 V N 2.918 122.817 119.914 -0.025 0.000 2.470 118 V HA 0.053 4.163 4.120 -0.017 0.000 0.276 118 V C 1.350 177.426 176.094 -0.031 0.000 1.040 118 V CA 0.042 62.323 62.300 -0.031 0.000 1.008 118 V CB 0.468 32.266 31.823 -0.041 0.000 0.990 118 V HN 0.479 nan 8.190 nan 0.000 0.477 119 I N 1.746 122.299 120.570 -0.028 0.000 4.240 119 I HA 0.609 4.769 4.170 -0.017 0.000 0.331 119 I C 0.005 176.105 176.117 -0.028 0.000 1.381 119 I CA 0.100 61.385 61.300 -0.025 0.000 1.136 119 I CB 0.691 38.680 38.000 -0.018 0.000 1.137 119 I HN 0.597 nan 8.210 nan 0.000 0.411 120 M N 1.562 121.142 119.600 -0.034 0.000 2.490 120 M HA 0.519 4.989 4.480 -0.017 0.000 0.286 120 M C -1.987 174.282 176.300 -0.050 0.000 1.185 120 M CA -0.218 55.058 55.300 -0.040 0.000 0.912 120 M CB 2.359 34.939 32.600 -0.033 0.000 1.744 120 M HN 0.082 nan 8.290 nan 0.000 0.494 121 R N 1.500 121.963 120.500 -0.061 0.000 2.621 121 R HA 0.635 4.965 4.340 -0.017 0.000 0.292 121 R C -0.938 175.310 176.300 -0.087 0.000 0.969 121 R CA -1.010 55.046 56.100 -0.073 0.000 0.887 121 R CB 2.203 32.455 30.300 -0.079 0.000 1.180 121 R HN 0.773 nan 8.270 nan 0.000 0.450 122 S N 2.863 118.501 115.700 -0.104 0.000 2.533 122 S HA 0.149 4.609 4.470 -0.017 0.000 0.282 122 S C -1.282 173.220 174.600 -0.164 0.000 1.304 122 S CA -1.029 57.082 58.200 -0.148 0.000 1.063 122 S CB 0.570 63.660 63.200 -0.184 0.000 0.881 122 S HN 0.519 nan 8.310 nan 0.000 0.493 123 P HA 0.154 nan 4.420 nan 0.000 0.267 123 P C 0.197 177.354 177.300 -0.239 0.000 1.289 123 P CA 0.011 63.010 63.100 -0.168 0.000 0.866 123 P CB -0.133 31.490 31.700 -0.128 0.000 1.309 124 V N -1.774 117.894 119.914 -0.411 0.000 2.837 124 V HA 0.449 4.559 4.120 -0.017 0.000 0.310 124 V C 1.697 177.467 176.094 -0.539 0.000 1.059 124 V CA 0.074 61.987 62.300 -0.645 0.000 1.004 124 V CB 1.055 32.002 31.823 -1.461 0.000 1.045 124 V HN 0.003 nan 8.190 nan 0.000 0.465 125 S N 1.313 116.807 115.700 -0.344 0.000 2.423 125 S HA -0.153 4.307 4.470 -0.017 0.000 0.231 125 S C 1.330 175.937 174.600 0.012 0.000 1.014 125 S CA 1.320 59.476 58.200 -0.073 0.000 0.965 125 S CB -0.864 62.392 63.200 0.093 0.000 0.785 125 S HN 1.163 nan 8.310 nan 0.000 0.495 126 W N 1.489 122.793 121.300 0.005 0.000 3.047 126 W HA 0.572 5.221 4.660 -0.019 0.000 0.250 126 W C 0.346 176.867 176.519 0.003 0.000 1.314 126 W CA -0.160 57.189 57.345 0.006 0.000 1.540 126 W CB 0.046 29.510 29.460 0.006 0.000 1.127 126 W HN 0.142 nan 8.180 nan 0.000 0.679 127 K N 1.287 121.621 120.400 -0.110 0.000 2.589 127 K HA 0.220 4.530 4.320 -0.017 0.000 0.253 127 K C -1.581 174.937 176.600 -0.136 0.000 0.974 127 K CA -0.419 55.831 56.287 -0.061 0.000 0.835 127 K CB 1.264 33.766 32.500 0.003 0.000 1.272 127 K HN 0.099 nan 8.250 nan 0.000 0.444 128 Q N 3.125 122.874 119.800 -0.085 0.000 2.340 128 Q HA 0.423 4.753 4.340 -0.017 0.000 0.259 128 Q C -0.997 174.954 176.000 -0.083 0.000 0.964 128 Q CA -0.470 55.273 55.803 -0.101 0.000 0.900 128 Q CB 1.645 30.321 28.738 -0.105 0.000 1.228 128 Q HN 0.681 nan 8.270 nan 0.000 0.449 129 E N 2.607 122.756 120.200 -0.084 0.000 2.401 129 E HA 0.590 4.929 4.350 -0.017 0.000 0.280 129 E C -1.490 175.072 176.600 -0.063 0.000 1.039 129 E CA -0.831 55.531 56.400 -0.064 0.000 0.814 129 E CB 1.218 30.892 29.700 -0.044 0.000 1.275 129 E HN 0.325 nan 8.360 nan 0.000 0.448 130 L N 0.545 121.738 121.223 -0.050 0.000 2.354 130 L HA 0.628 4.958 4.340 -0.017 0.000 0.264 130 L C -0.530 176.321 176.870 -0.032 0.000 1.008 130 L CA -1.011 53.802 54.840 -0.046 0.000 0.819 130 L CB 2.462 44.493 42.059 -0.047 0.000 1.339 130 L HN 0.608 nan 8.230 nan 0.000 0.420 131 T N 2.374 116.910 114.554 -0.029 0.000 2.823 131 T HA 0.679 5.019 4.350 -0.017 0.000 0.279 131 T C -0.359 174.330 174.700 -0.018 0.000 0.998 131 T CA -0.479 61.610 62.100 -0.019 0.000 0.994 131 T CB 1.527 70.385 68.868 -0.016 0.000 0.960 131 T HN 0.255 nan 8.240 nan 0.000 0.448 132 L N 2.443 123.659 121.223 -0.012 0.000 2.333 132 L HA 0.463 4.793 4.340 -0.017 0.000 0.269 132 L C 0.414 177.280 176.870 -0.006 0.000 1.010 132 L CA -1.082 53.752 54.840 -0.010 0.000 0.818 132 L CB 1.578 43.632 42.059 -0.007 0.000 1.306 132 L HN 0.691 nan 8.230 nan 0.000 0.430 133 D N 0.658 121.054 120.400 -0.007 0.000 2.676 133 D HA 0.308 4.938 4.640 -0.017 0.000 0.239 133 D C -0.193 176.106 176.300 -0.002 0.000 1.213 133 D CA -0.104 53.893 54.000 -0.005 0.000 0.835 133 D CB 0.407 41.203 40.800 -0.007 0.000 1.009 133 D HN 0.454 nan 8.370 nan 0.000 0.479 134 A N -0.886 121.935 122.820 0.001 0.000 2.549 134 A HA 0.788 5.098 4.320 -0.017 0.000 0.297 134 A C -0.115 177.473 177.584 0.006 0.000 1.061 134 A CA -0.359 51.679 52.037 0.003 0.000 0.690 134 A CB 1.872 20.874 19.000 0.003 0.000 1.287 134 A HN 0.308 nan 8.150 nan 0.000 0.402 135 G N -0.357 108.448 108.800 0.007 0.000 3.021 135 G HA2 0.482 4.432 3.960 -0.017 0.000 0.290 135 G HA3 0.482 4.432 3.960 -0.017 0.000 0.290 135 G C 0.523 175.429 174.900 0.010 0.000 1.291 135 G CA -0.047 45.059 45.100 0.009 0.000 0.834 135 G HN 0.827 nan 8.290 nan 0.000 0.564 136 R N -0.382 120.123 120.500 0.010 0.000 2.139 136 R HA -0.147 4.183 4.340 -0.017 0.000 0.243 136 R C 2.632 178.936 176.300 0.007 0.000 1.145 136 R CA 2.479 58.584 56.100 0.009 0.000 0.976 136 R CB -0.298 30.006 30.300 0.008 0.000 0.866 136 R HN 0.498 nan 8.270 nan 0.000 0.449 137 S N -0.321 115.382 115.700 0.006 0.000 2.474 137 S HA -0.082 4.378 4.470 -0.017 0.000 0.235 137 S C 1.316 175.919 174.600 0.005 0.000 0.997 137 S CA 0.964 59.167 58.200 0.004 0.000 0.949 137 S CB 0.086 63.288 63.200 0.004 0.000 0.766 137 S HN 0.368 nan 8.310 nan 0.000 0.517 138 K N 0.135 120.538 120.400 0.005 0.000 2.387 138 K HA 0.363 4.673 4.320 -0.017 0.000 0.203 138 K C 0.897 177.502 176.600 0.007 0.000 1.030 138 K CA 0.319 56.609 56.287 0.006 0.000 1.099 138 K CB 0.679 33.182 32.500 0.005 0.000 0.863 138 K HN 0.465 nan 8.250 nan 0.000 0.529 139 G N 1.202 110.007 108.800 0.008 0.000 2.159 139 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.227 139 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.227 139 G C 0.197 175.104 174.900 0.013 0.000 0.986 139 G CA -0.120 44.985 45.100 0.009 0.000 0.651 139 G HN 0.396 nan 8.290 nan 0.000 0.523 140 A N -0.178 122.650 122.820 0.015 0.000 2.498 140 A HA 0.708 5.018 4.320 -0.017 0.000 0.239 140 A C 0.718 178.316 177.584 0.022 0.000 1.068 140 A CA 1.356 53.406 52.037 0.021 0.000 0.766 140 A CB 0.757 19.770 19.000 0.021 0.000 1.003 140 A HN 1.670 nan 8.150 nan 0.000 0.497 141 S N 0.290 116.008 115.700 0.030 0.000 2.569 141 S HA 0.453 4.913 4.470 -0.017 0.000 0.280 141 S C 0.344 174.968 174.600 0.041 0.000 1.111 141 S CA -0.496 57.719 58.200 0.025 0.000 0.887 141 S CB 1.419 64.629 63.200 0.016 0.000 1.095 141 S HN 0.645 nan 8.310 nan 0.000 0.476 142 E N 1.496 121.707 120.200 0.018 0.000 2.409 142 E HA -0.051 4.289 4.350 -0.017 0.000 0.198 142 E C 1.259 177.839 176.600 -0.033 0.000 1.024 142 E CA 0.758 57.169 56.400 0.018 0.000 0.861 142 E CB -0.074 29.612 29.700 -0.023 0.000 0.788 142 E HN 0.614 nan 8.360 nan 0.000 0.521 143 N N 0.102 118.773 118.700 -0.049 0.000 2.383 143 N HA -0.043 4.687 4.740 -0.017 0.000 0.192 143 N C 0.019 175.626 175.510 0.162 0.000 1.141 143 N CA 0.133 53.120 53.050 -0.106 0.000 0.851 143 N CB -0.010 38.416 38.487 -0.101 0.000 0.976 143 N HN 0.107 nan 8.380 nan 0.000 0.465 144 M N 0.793 120.533 119.600 0.234 0.000 2.249 144 M HA 0.325 4.795 4.480 -0.017 0.000 0.351 144 M C -0.040 176.417 176.300 0.261 0.000 1.180 144 M CA -0.452 54.977 55.300 0.215 0.000 1.127 144 M CB 1.695 34.364 32.600 0.115 0.000 1.546 144 M HN -0.069 nan 8.290 nan 0.000 0.461 145 L N 1.443 122.750 121.223 0.139 0.000 2.365 145 L HA 0.838 5.168 4.340 -0.017 0.000 0.267 145 L C -0.139 176.728 176.870 -0.006 0.000 1.033 145 L CA -0.889 53.952 54.840 0.002 0.000 0.802 145 L CB 1.641 43.695 42.059 -0.009 0.000 1.267 145 L HN 0.748 nan 8.230 nan 0.000 0.457 146 A N 2.016 124.810 122.820 -0.044 0.000 2.343 146 A HA 0.826 5.136 4.320 -0.017 0.000 0.316 146 A C -0.927 176.638 177.584 -0.032 0.000 1.104 146 A CA -0.412 51.606 52.037 -0.031 0.000 0.768 146 A CB 0.997 19.972 19.000 -0.042 0.000 1.213 146 A HN 0.567 nan 8.150 nan 0.000 0.456 147 I N 1.181 121.740 120.570 -0.019 0.000 2.608 147 I HA 0.731 4.891 4.170 -0.017 0.000 0.295 147 I C 0.178 176.286 176.117 -0.014 0.000 1.049 147 I CA -0.544 60.747 61.300 -0.015 0.000 1.063 147 I CB 2.345 40.341 38.000 -0.007 0.000 1.248 147 I HN 0.784 nan 8.210 nan 0.000 0.424 148 A N 3.484 126.296 122.820 -0.014 0.000 2.549 148 A HA 0.608 4.918 4.320 -0.017 0.000 0.297 148 A C -0.275 177.305 177.584 -0.007 0.000 1.061 148 A CA -0.546 51.485 52.037 -0.011 0.000 0.690 148 A CB 1.195 20.186 19.000 -0.015 0.000 1.287 148 A HN 0.783 nan 8.150 nan 0.000 0.402 149 N N 0.375 119.073 118.700 -0.004 0.000 2.735 149 N HA -0.207 4.523 4.740 -0.017 0.000 0.248 149 N C 0.977 176.487 175.510 -0.000 0.000 1.083 149 N CA 2.617 55.666 53.050 -0.001 0.000 0.703 149 N CB -1.239 37.249 38.487 0.002 0.000 1.005 149 N HN 2.341 nan 8.380 nan 0.000 0.550 150 G N -2.248 106.552 108.800 -0.001 0.000 2.166 150 G HA2 -0.147 3.803 3.960 -0.017 0.000 0.260 150 G HA3 -0.147 3.803 3.960 -0.017 0.000 0.260 150 G C 0.426 175.326 174.900 -0.000 0.000 0.986 150 G CA 0.981 46.081 45.100 0.000 0.000 0.683 150 G HN 1.056 nan 8.290 nan 0.000 0.527 151 G N -1.557 107.242 108.800 -0.003 0.000 2.694 151 G HA2 0.704 4.653 3.960 -0.017 0.000 0.290 151 G HA3 0.704 4.653 3.960 -0.017 0.000 0.290 151 G C -0.712 174.182 174.900 -0.010 0.000 1.386 151 G CA -0.552 44.545 45.100 -0.004 0.000 0.872 151 G HN 0.954 nan 8.290 nan 0.000 0.475 152 L N 0.641 121.856 121.223 -0.013 0.000 2.455 152 L HA 0.381 4.711 4.340 -0.017 0.000 0.272 152 L C 0.967 177.817 176.870 -0.034 0.000 1.174 152 L CA 0.097 54.921 54.840 -0.026 0.000 0.869 152 L CB 0.809 42.851 42.059 -0.028 0.000 1.130 152 L HN 0.580 nan 8.230 nan 0.000 0.474 153 I N 1.414 121.955 120.570 -0.048 0.000 4.327 153 I HA 0.747 4.907 4.170 -0.017 0.000 0.331 153 I C 0.522 176.591 176.117 -0.081 0.000 1.348 153 I CA 0.495 61.760 61.300 -0.058 0.000 1.152 153 I CB 0.072 38.044 38.000 -0.047 0.000 1.151 153 I HN 0.594 nan 8.210 nan 0.000 0.410 154 G N 0.421 109.163 108.800 -0.096 0.000 2.317 154 G HA2 0.520 4.470 3.960 -0.017 0.000 0.293 154 G HA3 0.520 4.470 3.960 -0.017 0.000 0.293 154 G C -1.593 173.197 174.900 -0.183 0.000 1.287 154 G CA -0.098 44.925 45.100 -0.128 0.000 0.850 154 G HN 0.487 nan 8.290 nan 0.000 0.515 155 S N -1.310 114.253 115.700 -0.229 0.000 2.548 155 S HA 0.715 5.175 4.470 -0.017 0.000 0.286 155 S C -0.428 174.089 174.600 -0.139 0.000 1.098 155 S CA -0.728 57.250 58.200 -0.369 0.000 0.930 155 S CB 1.814 64.506 63.200 -0.846 0.000 1.070 155 S HN 1.240 nan 8.310 nan 0.000 0.480 156 V N 2.791 122.714 119.914 0.014 0.000 2.599 156 V HA 0.169 4.278 4.120 -0.017 0.000 0.300 156 V C 1.419 177.604 176.094 0.153 0.000 1.034 156 V CA 0.717 63.083 62.300 0.110 0.000 1.115 156 V CB 1.010 32.932 31.823 0.165 0.000 0.934 156 V HN 1.144 nan 8.190 nan 0.000 0.485 157 S N 3.882 119.635 115.700 0.088 0.000 2.510 157 S HA 0.223 4.682 4.470 -0.017 0.000 0.230 157 S C 0.571 175.218 174.600 0.078 0.000 1.066 157 S CA 0.374 58.625 58.200 0.085 0.000 0.941 157 S CB 0.205 63.433 63.200 0.047 0.000 0.829 157 S HN 0.641 nan 8.310 nan 0.000 0.530 158 K N 1.286 121.720 120.400 0.058 0.000 2.550 158 K HA 0.477 4.787 4.320 -0.017 0.000 0.252 158 K C -1.781 174.841 176.600 0.037 0.000 0.943 158 K CA -0.395 55.919 56.287 0.045 0.000 0.806 158 K CB 1.986 34.508 32.500 0.036 0.000 1.289 158 K HN 0.093 nan 8.250 nan 0.000 0.435 159 V N 3.023 122.956 119.914 0.033 0.000 2.384 159 V HA 0.352 4.462 4.120 -0.017 0.000 0.287 159 V C 0.044 176.149 176.094 0.019 0.000 1.020 159 V CA -0.725 61.590 62.300 0.025 0.000 0.850 159 V CB 1.579 33.417 31.823 0.025 0.000 0.987 159 V HN 0.561 nan 8.190 nan 0.000 0.436 160 E N 2.338 122.547 120.200 0.016 0.000 2.405 160 E HA 0.369 4.709 4.350 -0.017 0.000 0.249 160 E C 0.881 177.487 176.600 0.010 0.000 1.028 160 E CA -0.829 55.578 56.400 0.012 0.000 0.897 160 E CB 0.963 30.670 29.700 0.011 0.000 1.262 160 E HN 0.631 nan 8.360 nan 0.000 0.442 161 E N 0.315 120.520 120.200 0.008 0.000 2.077 161 E HA -0.101 4.239 4.350 -0.017 0.000 0.193 161 E C 0.406 177.009 176.600 0.006 0.000 0.989 161 E CA 1.563 57.967 56.400 0.007 0.000 0.800 161 E CB 0.157 29.861 29.700 0.005 0.000 0.746 161 E HN 0.296 nan 8.360 nan 0.000 0.452 162 N N -0.744 117.959 118.700 0.006 0.000 2.170 162 N HA 0.109 4.839 4.740 -0.017 0.000 0.222 162 N C -0.876 174.636 175.510 0.004 0.000 1.218 162 N CA 0.544 53.596 53.050 0.004 0.000 0.889 162 N CB 1.217 39.706 38.487 0.003 0.000 1.083 162 N HN 0.118 nan 8.380 nan 0.000 0.520 163 S N -0.865 114.839 115.700 0.006 0.000 2.607 163 S HA 0.688 5.148 4.470 -0.017 0.000 0.273 163 S C -0.809 173.796 174.600 0.009 0.000 1.148 163 S CA -0.470 57.733 58.200 0.005 0.000 0.833 163 S CB 2.678 65.880 63.200 0.003 0.000 1.130 163 S HN -0.112 nan 8.310 nan 0.000 0.470 164 T N 1.418 115.977 114.554 0.008 0.000 2.916 164 T HA 0.539 4.879 4.350 -0.017 0.000 0.298 164 T C -0.768 173.938 174.700 0.009 0.000 1.031 164 T CA -0.513 61.595 62.100 0.013 0.000 0.993 164 T CB 0.897 69.775 68.868 0.017 0.000 1.045 164 T HN 0.650 nan 8.240 nan 0.000 0.454 165 I N 2.407 122.985 120.570 0.014 0.000 2.353 165 I HA 0.501 4.661 4.170 -0.017 0.000 0.293 165 I C -0.436 175.686 176.117 0.009 0.000 0.992 165 I CA -0.980 60.324 61.300 0.008 0.000 1.268 165 I CB 1.550 39.558 38.000 0.013 0.000 1.387 165 I HN 0.222 nan 8.210 nan 0.000 0.478 166 V N 5.341 125.250 119.914 -0.008 0.000 2.417 166 V HA 0.243 4.353 4.120 -0.017 0.000 0.291 166 V C -0.031 176.042 176.094 -0.035 0.000 1.024 166 V CA -0.748 61.539 62.300 -0.021 0.000 0.861 166 V CB 1.683 33.487 31.823 -0.031 0.000 0.985 166 V HN 0.654 nan 8.190 nan 0.000 0.436 167 N N 4.423 123.098 118.700 -0.042 0.000 2.430 167 N HA 0.374 5.104 4.740 -0.017 0.000 0.265 167 N C -0.489 174.973 175.510 -0.080 0.000 1.100 167 N CA -0.099 52.921 53.050 -0.050 0.000 0.961 167 N CB 0.560 39.025 38.487 -0.037 0.000 1.075 167 N HN 0.600 nan 8.380 nan 0.000 0.478 168 L N 3.209 124.382 121.223 -0.084 0.000 2.466 168 L HA 0.198 4.528 4.340 -0.017 0.000 0.257 168 L C 1.529 178.324 176.870 -0.126 0.000 1.189 168 L CA -0.581 54.194 54.840 -0.108 0.000 0.813 168 L CB 0.630 42.618 42.059 -0.118 0.000 1.118 168 L HN 0.507 nan 8.230 nan 0.000 0.471 169 L N 0.456 121.591 121.223 -0.148 0.000 2.552 169 L HA -0.062 4.267 4.340 -0.017 0.000 0.227 169 L C 1.847 178.558 176.870 -0.265 0.000 1.146 169 L CA 0.623 55.377 54.840 -0.143 0.000 0.858 169 L CB -0.597 41.402 42.059 -0.099 0.000 0.969 169 L HN 0.850 nan 8.230 nan 0.000 0.451 170 T N -4.797 109.503 114.554 -0.424 0.000 3.107 170 T HA 0.092 4.432 4.350 -0.017 0.000 0.249 170 T C 0.848 175.366 174.700 -0.304 0.000 1.096 170 T CA -0.404 61.209 62.100 -0.810 0.000 1.012 170 T CB -0.322 68.108 68.868 -0.730 0.000 0.977 170 T HN 0.120 nan 8.240 nan 0.000 0.527 171 N N 2.247 120.875 118.700 -0.119 0.000 2.492 171 N HA 0.083 4.813 4.740 -0.017 0.000 0.262 171 N C 1.010 176.569 175.510 0.082 0.000 1.202 171 N CA 0.117 53.164 53.050 -0.006 0.000 0.926 171 N CB 1.428 39.915 38.487 0.000 0.000 1.078 171 N HN 0.169 nan 8.380 nan 0.000 0.454 172 T N 1.326 115.943 114.554 0.105 0.000 2.665 172 T HA -0.122 4.218 4.350 -0.017 0.000 0.268 172 T C 0.465 175.223 174.700 0.096 0.000 1.035 172 T CA 1.341 63.515 62.100 0.124 0.000 1.151 172 T CB 0.079 69.006 68.868 0.099 0.000 0.862 172 T HN 0.470 nan 8.240 nan 0.000 0.438 173 E N 1.887 122.132 120.200 0.075 0.000 2.183 173 E HA 0.382 4.722 4.350 -0.017 0.000 0.271 173 E C -0.700 175.933 176.600 0.056 0.000 0.919 173 E CA -0.421 56.015 56.400 0.061 0.000 0.781 173 E CB 1.353 31.084 29.700 0.053 0.000 1.140 173 E HN 0.119 nan 8.360 nan 0.000 0.402 174 N N 1.205 119.935 118.700 0.051 0.000 2.461 174 N HA 0.296 5.025 4.740 -0.017 0.000 0.284 174 N C -0.894 174.644 175.510 0.046 0.000 1.049 174 N CA -0.249 52.826 53.050 0.042 0.000 0.889 174 N CB 1.745 40.252 38.487 0.034 0.000 1.365 174 N HN 0.434 nan 8.380 nan 0.000 0.499 175 A N 2.503 125.354 122.820 0.052 0.000 2.423 175 A HA 0.170 4.479 4.320 -0.017 0.000 0.246 175 A C 0.530 178.165 177.584 0.084 0.000 1.278 175 A CA -0.068 52.005 52.037 0.061 0.000 0.903 175 A CB 0.152 19.186 19.000 0.056 0.000 0.997 175 A HN 0.591 nan 8.150 nan 0.000 0.510 176 D N 0.829 121.283 120.400 0.090 0.000 2.347 176 D HA -0.003 4.626 4.640 -0.017 0.000 0.213 176 D C 0.095 176.531 176.300 0.227 0.000 0.985 176 D CA 0.422 54.520 54.000 0.164 0.000 0.879 176 D CB -0.117 40.728 40.800 0.076 0.000 0.919 176 D HN 0.459 nan 8.370 nan 0.000 0.526 177 K N 0.328 120.812 120.400 0.141 0.000 3.096 177 K HA -0.192 4.118 4.320 -0.017 0.000 0.266 177 K C -0.320 176.397 176.600 0.194 0.000 1.043 177 K CA 0.134 56.506 56.287 0.142 0.000 0.758 177 K CB -1.875 30.699 32.500 0.123 0.000 1.260 177 K HN 0.306 nan 8.250 nan 0.000 0.481 178 I N 1.498 122.155 120.570 0.144 0.000 2.505 178 I HA -0.045 4.115 4.170 -0.017 0.000 0.287 178 I C 1.154 177.340 176.117 0.115 0.000 1.104 178 I CA 0.073 61.448 61.300 0.125 0.000 1.387 178 I CB 1.071 39.040 38.000 -0.051 0.000 1.404 178 I HN 0.160 nan 8.210 nan 0.000 0.528 179 S N 6.959 122.750 115.700 0.152 0.000 2.533 179 S HA 0.412 4.872 4.470 -0.017 0.000 0.282 179 S C -0.269 174.402 174.600 0.119 0.000 1.304 179 S CA -0.694 57.594 58.200 0.146 0.000 1.063 179 S CB 0.356 63.656 63.200 0.167 0.000 0.881 179 S HN 0.458 nan 8.310 nan 0.000 0.493 180 V N 2.428 122.404 119.914 0.104 0.000 3.102 180 V HA 0.862 4.972 4.120 -0.017 0.000 0.312 180 V C -1.008 175.081 176.094 -0.008 0.000 1.135 180 V CA -1.221 61.107 62.300 0.046 0.000 1.022 180 V CB 1.770 33.606 31.823 0.022 0.000 1.056 180 V HN 0.997 nan 8.190 nan 0.000 0.436 181 K N 1.763 122.096 120.400 -0.111 0.000 2.422 181 K HA 0.803 5.113 4.320 -0.017 0.000 0.251 181 K C -1.669 174.827 176.600 -0.173 0.000 0.933 181 K CA -0.828 55.281 56.287 -0.296 0.000 0.798 181 K CB 2.771 34.900 32.500 -0.617 0.000 1.238 181 K HN 0.684 nan 8.250 nan 0.000 0.428 182 I N 2.023 122.496 120.570 -0.161 0.000 2.378 182 I HA 0.143 4.303 4.170 -0.017 0.000 0.291 182 I C -0.715 175.366 176.117 -0.059 0.000 0.992 182 I CA -0.854 60.401 61.300 -0.074 0.000 1.154 182 I CB 1.950 39.927 38.000 -0.039 0.000 1.315 182 I HN 0.597 nan 8.210 nan 0.000 0.448 183 Q N 5.138 124.922 119.800 -0.027 0.000 2.360 183 Q HA 0.201 4.531 4.340 -0.017 0.000 0.254 183 Q C -0.935 175.098 176.000 0.054 0.000 0.975 183 Q CA -0.207 55.593 55.803 -0.005 0.000 0.912 183 Q CB 0.398 29.122 28.738 -0.024 0.000 1.212 183 Q HN 0.486 nan 8.270 nan 0.000 0.452 184 H N 4.016 123.068 119.070 -0.030 0.000 2.643 184 H HA 0.517 5.063 4.556 -0.017 0.000 0.259 184 H C 0.778 176.101 175.328 -0.009 0.000 1.298 184 H CA 0.830 56.870 56.048 -0.014 0.000 1.301 184 H CB -0.151 29.606 29.762 -0.009 0.000 1.422 184 H HN 0.867 nan 8.280 nan 0.000 0.521 185 G N 2.412 111.084 108.800 -0.214 0.000 2.565 185 G HA2 -0.406 3.544 3.960 -0.017 0.000 0.295 185 G HA3 -0.406 3.544 3.960 -0.017 0.000 0.295 185 G C 1.252 176.116 174.900 -0.060 0.000 1.165 185 G CA 0.679 45.685 45.100 -0.158 0.000 0.977 185 G HN 1.002 nan 8.290 nan 0.000 0.546 186 S N -0.510 115.170 115.700 -0.033 0.000 2.575 186 S HA 0.429 4.889 4.470 -0.017 0.000 0.215 186 S C 0.729 175.342 174.600 0.022 0.000 0.966 186 S CA 1.258 59.456 58.200 -0.003 0.000 0.911 186 S CB 0.294 63.494 63.200 0.000 0.000 0.780 186 S HN 0.924 nan 8.310 nan 0.000 0.514 187 T N 3.197 117.778 114.554 0.046 0.000 2.744 187 T HA 0.422 4.762 4.350 -0.017 0.000 0.291 187 T C -0.466 174.266 174.700 0.053 0.000 0.957 187 T CA -0.224 61.919 62.100 0.072 0.000 1.002 187 T CB 1.353 70.299 68.868 0.129 0.000 0.919 187 T HN 0.185 nan 8.240 nan 0.000 0.468 188 T N 4.488 119.057 114.554 0.025 0.000 2.767 188 T HA 0.528 4.868 4.350 -0.017 0.000 0.284 188 T C 0.092 174.759 174.700 -0.056 0.000 0.973 188 T CA -0.438 61.628 62.100 -0.057 0.000 0.996 188 T CB 0.274 69.090 68.868 -0.087 0.000 0.927 188 T HN 0.366 nan 8.240 nan 0.000 0.456 189 I N 3.471 123.971 120.570 -0.115 0.000 2.378 189 I HA 0.371 4.530 4.170 -0.017 0.000 0.291 189 I C -0.687 175.335 176.117 -0.158 0.000 0.992 189 I CA -0.798 60.470 61.300 -0.053 0.000 1.154 189 I CB 0.934 38.918 38.000 -0.026 0.000 1.315 189 I HN 0.553 nan 8.210 nan 0.000 0.448 190 Y N 3.978 124.289 120.300 0.019 0.000 2.352 190 Y HA 0.784 5.327 4.550 -0.012 0.000 0.326 190 Y C 0.840 176.752 175.900 0.020 0.000 1.166 190 Y CA -0.170 57.943 58.100 0.021 0.000 1.182 190 Y CB 1.820 40.293 38.460 0.021 0.000 1.216 190 Y HN 0.658 nan 8.280 nan 0.000 0.474 191 G N 1.354 110.249 108.800 0.158 0.000 2.706 191 G HA2 0.638 4.588 3.960 -0.017 0.000 0.307 191 G HA3 0.638 4.588 3.960 -0.017 0.000 0.307 191 G C -1.730 173.230 174.900 0.100 0.000 1.307 191 G CA -0.918 44.246 45.100 0.106 0.000 0.790 191 G HN 0.704 nan 8.290 nan 0.000 0.503 192 I N -2.049 118.565 120.570 0.073 0.000 2.828 192 I HA 0.670 4.830 4.170 -0.017 0.000 0.302 192 I C -0.632 175.516 176.117 0.052 0.000 1.101 192 I CA -1.343 59.999 61.300 0.070 0.000 1.031 192 I CB 2.337 40.382 38.000 0.074 0.000 1.231 192 I HN 0.384 nan 8.210 nan 0.000 0.427 193 I N 4.531 125.129 120.570 0.047 0.000 2.556 193 I HA 0.121 4.280 4.170 -0.017 0.000 0.284 193 I C 1.051 177.193 176.117 0.042 0.000 1.114 193 I CA 0.183 61.506 61.300 0.038 0.000 1.418 193 I CB 1.117 39.131 38.000 0.024 0.000 1.394 193 I HN 0.715 nan 8.210 nan 0.000 0.552 194 I N 2.245 122.840 120.570 0.042 0.000 4.288 194 I HA 0.609 4.769 4.170 -0.017 0.000 0.331 194 I C 0.721 176.868 176.117 0.050 0.000 1.322 194 I CA -0.049 61.276 61.300 0.042 0.000 1.149 194 I CB 0.584 38.604 38.000 0.034 0.000 1.112 194 I HN 0.651 nan 8.210 nan 0.000 0.403 195 G N 0.488 109.327 108.800 0.066 0.000 2.344 195 G HA2 0.274 4.224 3.960 -0.017 0.000 0.282 195 G HA3 0.274 4.224 3.960 -0.017 0.000 0.282 195 G C -2.401 172.596 174.900 0.161 0.000 1.281 195 G CA -0.481 44.676 45.100 0.096 0.000 0.877 195 G HN 0.129 nan 8.290 nan 0.000 0.494 196 Y N 0.390 120.691 120.300 0.002 0.000 2.482 196 Y HA 0.558 5.097 4.550 -0.018 0.000 0.334 196 Y C -1.747 174.154 175.900 0.002 0.000 1.091 196 Y CA -0.816 57.283 58.100 -0.000 0.000 1.027 196 Y CB 2.516 40.974 38.460 -0.003 0.000 1.306 196 Y HN 0.608 nan 8.280 nan 0.000 0.446 197 D N 4.860 125.015 120.400 -0.409 0.000 2.412 197 D HA 0.239 4.869 4.640 -0.017 0.000 0.224 197 D C 0.025 176.116 176.300 -0.349 0.000 1.093 197 D CA -0.155 53.681 54.000 -0.274 0.000 0.850 197 D CB 1.328 41.986 40.800 -0.237 0.000 1.046 197 D HN 0.705 nan 8.370 nan 0.000 0.507 198 K N 2.344 122.722 120.400 -0.037 0.000 2.365 198 K HA -0.102 4.208 4.320 -0.017 0.000 0.199 198 K C 1.342 177.952 176.600 0.016 0.000 1.045 198 K CA 0.522 56.865 56.287 0.093 0.000 0.962 198 K CB 0.468 33.067 32.500 0.165 0.000 0.759 198 K HN 0.324 nan 8.250 nan 0.000 0.469 199 E N 1.427 121.609 120.200 -0.029 0.000 2.046 199 E HA -0.102 4.238 4.350 -0.017 0.000 0.190 199 E C 1.253 177.826 176.600 -0.046 0.000 0.982 199 E CA 1.343 57.728 56.400 -0.026 0.000 0.800 199 E CB 0.140 29.824 29.700 -0.027 0.000 0.756 199 E HN 0.142 nan 8.360 nan 0.000 0.449 200 N N 0.530 119.175 118.700 -0.092 0.000 2.236 200 N HA 0.002 4.732 4.740 -0.017 0.000 0.196 200 N C -0.675 174.756 175.510 -0.132 0.000 1.114 200 N CA 0.679 53.671 53.050 -0.097 0.000 0.859 200 N CB 0.488 38.916 38.487 -0.099 0.000 0.982 200 N HN 0.087 nan 8.380 nan 0.000 0.493 201 D N 0.733 121.012 120.400 -0.202 0.000 2.737 201 D HA -0.124 4.506 4.640 -0.017 0.000 0.238 201 D C -0.463 175.649 176.300 -0.313 0.000 1.157 201 D CA 0.553 54.426 54.000 -0.212 0.000 0.694 201 D CB -1.275 39.545 40.800 0.035 0.000 1.021 201 D HN 0.174 nan 8.370 nan 0.000 0.420 202 V N -2.501 117.039 119.914 -0.622 0.000 2.789 202 V HA 0.692 4.802 4.120 -0.017 0.000 0.311 202 V C 0.122 175.921 176.094 -0.491 0.000 1.073 202 V CA -1.384 60.686 62.300 -0.384 0.000 0.921 202 V CB 2.299 34.002 31.823 -0.199 0.000 1.009 202 V HN 0.081 nan 8.190 nan 0.000 0.426 203 L N 3.404 124.577 121.223 -0.085 0.000 2.426 203 L HA 0.482 4.812 4.340 -0.017 0.000 0.271 203 L C 0.244 177.114 176.870 -0.001 0.000 1.169 203 L CA 0.555 55.445 54.840 0.083 0.000 0.836 203 L CB 0.552 42.697 42.059 0.143 0.000 1.112 203 L HN 0.816 nan 8.230 nan 0.000 0.465 204 K N 6.059 126.473 120.400 0.024 0.000 2.244 204 K HA 0.595 4.905 4.320 -0.017 0.000 0.260 204 K C -1.201 175.411 176.600 0.020 0.000 0.951 204 K CA -0.437 55.853 56.287 0.005 0.000 0.826 204 K CB 1.776 34.275 32.500 -0.001 0.000 1.108 204 K HN 0.491 nan 8.250 nan 0.000 0.433 205 I N 1.644 122.220 120.570 0.010 0.000 2.608 205 I HA 0.316 4.476 4.170 -0.017 0.000 0.295 205 I C -0.167 175.956 176.117 0.010 0.000 1.049 205 I CA -0.275 61.034 61.300 0.016 0.000 1.063 205 I CB 2.189 40.197 38.000 0.014 0.000 1.248 205 I HN 0.762 nan 8.210 nan 0.000 0.424 206 S N 2.612 118.324 115.700 0.020 0.000 2.929 206 S HA 0.449 4.908 4.470 -0.017 0.000 0.311 206 S C -0.923 173.697 174.600 0.032 0.000 1.213 206 S CA -0.940 57.271 58.200 0.018 0.000 0.908 206 S CB 1.316 64.523 63.200 0.011 0.000 1.287 206 S HN 0.615 nan 8.310 nan 0.000 0.594 207 Q N 0.324 120.143 119.800 0.032 0.000 2.463 207 Q HA -0.133 4.197 4.340 -0.017 0.000 0.299 207 Q C -1.037 174.995 176.000 0.053 0.000 1.353 207 Q CA 0.263 56.090 55.803 0.041 0.000 0.828 207 Q CB -1.892 26.872 28.738 0.043 0.000 1.157 207 Q HN 0.547 nan 8.270 nan 0.000 0.436 208 L N 1.260 122.512 121.223 0.049 0.000 2.397 208 L HA 0.108 4.438 4.340 -0.017 0.000 0.271 208 L C 1.675 178.585 176.870 0.067 0.000 1.148 208 L CA -0.063 54.813 54.840 0.059 0.000 0.825 208 L CB 0.222 42.308 42.059 0.045 0.000 1.117 208 L HN 0.326 nan 8.230 nan 0.000 0.456 209 N N 0.553 119.306 118.700 0.089 0.000 2.314 209 N HA -0.027 4.702 4.740 -0.017 0.000 0.200 209 N C -0.158 175.390 175.510 0.062 0.000 1.135 209 N CA -0.028 53.070 53.050 0.080 0.000 0.835 209 N CB 0.689 39.240 38.487 0.108 0.000 0.989 209 N HN 0.520 nan 8.380 nan 0.000 0.478 210 S N -0.444 115.285 115.700 0.048 0.000 2.541 210 S HA 0.377 4.836 4.470 -0.017 0.000 0.271 210 S C -0.651 173.952 174.600 0.004 0.000 1.133 210 S CA -0.741 57.470 58.200 0.019 0.000 0.876 210 S CB 0.862 64.075 63.200 0.023 0.000 1.105 210 S HN 0.144 nan 8.310 nan 0.000 0.470 211 N N 1.714 120.384 118.700 -0.050 0.000 2.268 211 N HA 0.104 4.834 4.740 -0.017 0.000 0.204 211 N C 0.234 175.690 175.510 -0.090 0.000 1.124 211 N CA 0.026 53.014 53.050 -0.102 0.000 0.838 211 N CB 0.636 38.891 38.487 -0.388 0.000 0.994 211 N HN 0.510 nan 8.380 nan 0.000 0.489 212 S N 1.195 116.852 115.700 -0.072 0.000 2.558 212 S HA -0.059 4.401 4.470 -0.017 0.000 0.287 212 S C -0.012 174.499 174.600 -0.148 0.000 1.321 212 S CA -0.319 57.822 58.200 -0.099 0.000 1.048 212 S CB 0.408 63.548 63.200 -0.101 0.000 0.844 212 S HN 0.126 nan 8.310 nan 0.000 0.512 213 D N 2.358 122.658 120.400 -0.167 0.000 2.478 213 D HA 0.220 4.850 4.640 -0.017 0.000 0.234 213 D C 0.030 175.974 176.300 -0.592 0.000 1.154 213 D CA 0.808 54.680 54.000 -0.214 0.000 0.874 213 D CB 0.213 40.964 40.800 -0.081 0.000 1.198 213 D HN 0.468 nan 8.370 nan 0.000 0.455 214 I N 0.718 121.089 120.570 -0.331 0.000 2.608 214 I HA 0.212 4.372 4.170 -0.017 0.000 0.295 214 I C -0.195 175.920 176.117 -0.003 0.000 1.049 214 I CA -0.570 60.575 61.300 -0.257 0.000 1.063 214 I CB 1.976 39.897 38.000 -0.131 0.000 1.248 214 I HN 0.087 nan 8.210 nan 0.000 0.424 215 S N 3.016 118.805 115.700 0.149 0.000 2.536 215 S HA 0.677 5.137 4.470 -0.017 0.000 0.298 215 S C -0.159 174.500 174.600 0.098 0.000 1.083 215 S CA -0.696 57.597 58.200 0.155 0.000 0.995 215 S CB 1.929 65.257 63.200 0.213 0.000 1.058 215 S HN 0.726 nan 8.310 nan 0.000 0.488 216 A N 1.025 123.887 122.820 0.069 0.000 2.567 216 A HA 0.461 4.771 4.320 -0.017 0.000 0.240 216 A C 1.521 179.129 177.584 0.039 0.000 1.053 216 A CA 0.721 52.784 52.037 0.044 0.000 0.755 216 A CB -1.112 17.908 19.000 0.033 0.000 0.978 216 A HN 1.970 nan 8.150 nan 0.000 0.507 217 G N 1.952 110.769 108.800 0.029 0.000 2.217 217 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.246 217 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.246 217 G C -0.006 174.908 174.900 0.023 0.000 0.990 217 G CA 0.304 45.417 45.100 0.021 0.000 0.627 217 G HN 0.869 nan 8.290 nan 0.000 0.522 218 D N 1.762 122.187 120.400 0.041 0.000 2.455 218 D HA 0.331 4.961 4.640 -0.017 0.000 0.241 218 D C 0.810 177.123 176.300 0.022 0.000 1.138 218 D CA 0.392 54.419 54.000 0.044 0.000 0.877 218 D CB 0.651 41.508 40.800 0.095 0.000 1.187 218 D HN 0.166 nan 8.370 nan 0.000 0.451 219 K N 1.297 121.702 120.400 0.009 0.000 2.298 219 K HA 0.288 4.597 4.320 -0.017 0.000 0.280 219 K C -0.514 176.081 176.600 -0.009 0.000 1.032 219 K CA -0.503 55.783 56.287 -0.001 0.000 0.958 219 K CB 1.277 33.773 32.500 -0.007 0.000 0.978 219 K HN 0.145 nan 8.250 nan 0.000 0.472 220 V N 2.770 122.679 119.914 -0.009 0.000 2.495 220 V HA 0.386 4.496 4.120 -0.017 0.000 0.298 220 V C 0.274 176.359 176.094 -0.015 0.000 1.031 220 V CA -0.715 61.575 62.300 -0.016 0.000 0.871 220 V CB 1.575 33.394 31.823 -0.007 0.000 0.988 220 V HN 0.987 nan 8.190 nan 0.000 0.432 221 T N -0.312 114.227 114.554 -0.024 0.000 2.865 221 T HA 0.589 4.928 4.350 -0.017 0.000 0.294 221 T C -0.040 174.656 174.700 -0.007 0.000 1.119 221 T CA -0.504 61.588 62.100 -0.013 0.000 1.007 221 T CB 1.731 70.591 68.868 -0.014 0.000 1.225 221 T HN 0.760 nan 8.240 nan 0.000 0.515 222 T N -1.097 113.465 114.554 0.013 0.000 2.930 222 T HA 0.439 4.779 4.350 -0.017 0.000 0.306 222 T C 1.477 176.212 174.700 0.059 0.000 1.045 222 T CA -0.098 62.025 62.100 0.037 0.000 1.134 222 T CB 0.681 69.576 68.868 0.045 0.000 0.961 222 T HN 0.997 nan 8.240 nan 0.000 0.545 223 G N 0.274 109.137 108.800 0.105 0.000 2.539 223 G HA2 0.406 4.356 3.960 -0.017 0.000 0.215 223 G HA3 0.406 4.356 3.960 -0.017 0.000 0.215 223 G C 1.261 176.304 174.900 0.239 0.000 1.141 223 G CA 0.069 45.291 45.100 0.204 0.000 0.806 223 G HN 1.856 nan 8.290 nan 0.000 0.533 224 G N -0.616 108.280 108.800 0.161 0.000 2.159 224 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.256 224 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.256 224 G C 0.353 175.309 174.900 0.093 0.000 0.977 224 G CA 0.488 45.661 45.100 0.123 0.000 0.652 224 G HN 0.495 nan 8.290 nan 0.000 0.531 225 L N -0.220 121.064 121.223 0.102 0.000 2.387 225 L HA 0.686 5.016 4.340 -0.017 0.000 0.266 225 L C 1.561 178.463 176.870 0.053 0.000 1.059 225 L CA -0.050 54.814 54.840 0.040 0.000 0.801 225 L CB 0.986 43.044 42.059 -0.002 0.000 1.223 225 L HN 1.068 nan 8.230 nan 0.000 0.456 226 G N 0.953 109.762 108.800 0.015 0.000 2.562 226 G HA2 -0.310 3.640 3.960 -0.017 0.000 0.250 226 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.250 226 G C 0.372 175.252 174.900 -0.033 0.000 1.269 226 G CA 0.461 45.565 45.100 0.007 0.000 0.919 226 G HN 0.800 nan 8.290 nan 0.000 0.574 227 N N -0.871 117.772 118.700 -0.095 0.000 2.216 227 N HA 0.024 4.754 4.740 -0.017 0.000 0.183 227 N C 0.743 176.032 175.510 -0.367 0.000 1.017 227 N CA 0.995 53.872 53.050 -0.288 0.000 0.861 227 N CB -0.019 38.174 38.487 -0.490 0.000 0.986 227 N HN 0.287 nan 8.380 nan 0.000 0.428 228 F N 2.312 122.273 119.950 0.019 0.000 2.606 228 F HA 0.149 4.675 4.527 -0.002 0.000 0.347 228 F C 0.416 176.231 175.800 0.025 0.000 1.207 228 F CA -0.758 57.255 58.000 0.021 0.000 1.306 228 F CB -0.301 38.712 39.000 0.022 0.000 1.657 228 F HN 0.025 nan 8.300 nan 0.000 0.606 229 N N 1.075 119.834 118.700 0.098 0.000 3.243 229 N HA 0.046 4.775 4.740 -0.017 0.000 0.310 229 N C -0.672 174.885 175.510 0.078 0.000 1.313 229 N CA 0.137 53.231 53.050 0.073 0.000 1.204 229 N CB 0.748 39.249 38.487 0.023 0.000 1.483 229 N HN 0.270 nan 8.380 nan 0.000 0.553 230 V N -0.108 119.868 119.914 0.102 0.000 2.483 230 V HA 0.765 4.875 4.120 -0.017 0.000 0.297 230 V C -0.304 175.838 176.094 0.080 0.000 1.027 230 V CA -0.805 61.543 62.300 0.080 0.000 0.855 230 V CB 0.981 32.849 31.823 0.076 0.000 0.995 230 V HN 0.559 nan 8.190 nan 0.000 0.424 231 A N 4.389 127.252 122.820 0.071 0.000 2.279 231 A HA 0.734 5.044 4.320 -0.017 0.000 0.303 231 A C 0.557 178.169 177.584 0.048 0.000 1.108 231 A CA 0.408 52.487 52.037 0.071 0.000 0.830 231 A CB 0.372 19.421 19.000 0.081 0.000 1.106 231 A HN 1.246 nan 8.150 nan 0.000 0.493 232 D N -1.366 119.057 120.400 0.038 0.000 2.981 232 D HA -0.139 4.491 4.640 -0.017 0.000 0.203 232 D C -0.152 176.157 176.300 0.016 0.000 1.049 232 D CA 1.176 55.190 54.000 0.022 0.000 1.003 232 D CB -1.932 38.881 40.800 0.023 0.000 1.085 232 D HN 0.559 nan 8.370 nan 0.000 0.432 233 I N 1.783 122.365 120.570 0.019 0.000 2.556 233 I HA 0.131 4.291 4.170 -0.017 0.000 0.284 233 I C -1.870 174.251 176.117 0.006 0.000 1.114 233 I CA -1.390 59.917 61.300 0.012 0.000 1.418 233 I CB 0.442 38.449 38.000 0.012 0.000 1.394 233 I HN -0.317 nan 8.210 nan 0.000 0.552 234 P HA 0.000 nan 4.420 nan 0.000 0.265 234 P C 0.274 177.575 177.300 0.000 0.000 1.193 234 P CA 0.129 63.230 63.100 0.001 0.000 0.765 234 P CB 0.906 32.607 31.700 0.002 0.000 0.823 235 V N 1.884 121.799 119.914 0.001 0.000 2.854 235 V HA 0.499 4.609 4.120 -0.017 0.000 0.236 235 V C 1.048 177.148 176.094 0.010 0.000 1.157 235 V CA 1.447 63.749 62.300 0.004 0.000 1.187 235 V CB -0.295 31.530 31.823 0.004 0.000 0.949 235 V HN 0.848 nan 8.190 nan 0.000 0.488 236 G N -0.467 108.339 108.800 0.009 0.000 2.399 236 G HA2 0.346 4.296 3.960 -0.017 0.000 0.256 236 G HA3 0.346 4.296 3.960 -0.017 0.000 0.256 236 G C -1.865 173.041 174.900 0.010 0.000 1.236 236 G CA -0.565 44.543 45.100 0.013 0.000 0.914 236 G HN 0.160 nan 8.290 nan 0.000 0.482 237 E N -0.751 119.456 120.200 0.012 0.000 2.266 237 E HA 0.535 4.875 4.350 -0.017 0.000 0.268 237 E C -0.583 176.023 176.600 0.011 0.000 0.879 237 E CA -0.854 55.552 56.400 0.011 0.000 0.762 237 E CB 3.106 32.812 29.700 0.010 0.000 1.199 237 E HN 0.332 nan 8.360 nan 0.000 0.422 238 V N 2.983 122.906 119.914 0.014 0.000 2.673 238 V HA -0.071 4.039 4.120 -0.017 0.000 0.303 238 V C 1.037 177.139 176.094 0.013 0.000 1.046 238 V CA 0.426 62.734 62.300 0.014 0.000 1.126 238 V CB 0.981 32.817 31.823 0.022 0.000 0.934 238 V HN 0.630 nan 8.190 nan 0.000 0.487 239 V N 3.744 123.661 119.914 0.006 0.000 2.403 239 V HA 0.425 4.535 4.120 -0.017 0.000 0.239 239 V C 0.768 176.870 176.094 0.014 0.000 1.041 239 V CA 1.571 63.874 62.300 0.005 0.000 1.051 239 V CB 0.042 31.860 31.823 -0.009 0.000 0.704 239 V HN 1.029 nan 8.190 nan 0.000 0.472 240 A N -0.572 122.255 122.820 0.011 0.000 2.536 240 A HA 0.725 5.035 4.320 -0.017 0.000 0.293 240 A C -0.450 177.139 177.584 0.010 0.000 1.119 240 A CA 0.286 52.341 52.037 0.029 0.000 0.654 240 A CB 1.284 20.305 19.000 0.035 0.000 1.291 240 A HN 0.350 nan 8.150 nan 0.000 0.439 241 T N -1.977 112.588 114.554 0.017 0.000 2.887 241 T HA 0.754 5.094 4.350 -0.017 0.000 0.292 241 T C 0.171 174.836 174.700 -0.057 0.000 1.087 241 T CA 0.182 62.242 62.100 -0.066 0.000 1.009 241 T CB 1.073 69.835 68.868 -0.176 0.000 1.203 241 T HN 1.806 nan 8.240 nan 0.000 0.518 242 T N -0.689 113.791 114.554 -0.123 0.000 2.882 242 T HA 0.382 4.722 4.350 -0.017 0.000 0.287 242 T C -0.039 174.483 174.700 -0.297 0.000 1.014 242 T CA -0.653 61.383 62.100 -0.107 0.000 1.049 242 T CB 0.356 69.166 68.868 -0.096 0.000 1.001 242 T HN 0.796 nan 8.240 nan 0.000 0.525 243 H N 0.585 119.581 119.070 -0.124 0.000 2.676 243 H HA 0.319 4.866 4.556 -0.016 0.000 0.238 243 H C 0.715 175.930 175.328 -0.188 0.000 1.276 243 H CA -0.354 55.601 56.048 -0.156 0.000 0.983 243 H CB 0.282 29.994 29.762 -0.084 0.000 2.000 243 H HN 0.822 nan 8.280 nan 0.000 0.584 244 S N 0.163 115.755 115.700 -0.180 0.000 2.661 244 S HA 0.045 4.505 4.470 -0.017 0.000 0.265 244 S C 1.703 176.169 174.600 -0.224 0.000 1.225 244 S CA 0.142 58.251 58.200 -0.152 0.000 0.986 244 S CB 1.467 64.593 63.200 -0.124 0.000 1.008 244 S HN 0.334 nan 8.310 nan 0.000 0.565 245 T N -2.372 112.116 114.554 -0.110 0.000 3.113 245 T HA 0.115 4.455 4.350 -0.017 0.000 0.256 245 T C 0.126 174.812 174.700 -0.023 0.000 1.131 245 T CA 0.428 62.498 62.100 -0.049 0.000 1.074 245 T CB -0.448 68.424 68.868 0.005 0.000 0.944 245 T HN 0.591 nan 8.240 nan 0.000 0.516 246 D N 0.273 120.627 120.400 -0.076 0.000 2.473 246 D HA 0.238 4.868 4.640 -0.017 0.000 0.226 246 D C -0.019 176.246 176.300 -0.058 0.000 1.089 246 D CA -0.995 52.995 54.000 -0.017 0.000 0.883 246 D CB 0.267 41.059 40.800 -0.014 0.000 1.029 246 D HN 0.189 nan 8.370 nan 0.000 0.517 247 Y N 2.031 122.321 120.300 -0.016 0.000 2.421 247 Y HA -0.077 4.462 4.550 -0.018 0.000 0.292 247 Y C 2.147 178.034 175.900 -0.022 0.000 1.136 247 Y CA 0.733 58.817 58.100 -0.027 0.000 1.255 247 Y CB 0.061 38.506 38.460 -0.026 0.000 0.991 247 Y HN 0.436 nan 8.280 nan 0.000 0.552 248 L N -0.668 120.625 121.223 0.117 0.000 2.191 248 L HA -0.202 4.127 4.340 -0.017 0.000 0.212 248 L C 2.050 178.940 176.870 0.033 0.000 1.103 248 L CA 1.880 56.761 54.840 0.067 0.000 0.769 248 L CB -0.678 41.411 42.059 0.050 0.000 0.908 248 L HN 0.316 nan 8.230 nan 0.000 0.438 249 T N -3.743 110.815 114.554 0.006 0.000 3.145 249 T HA 0.074 4.414 4.350 -0.017 0.000 0.255 249 T C 0.827 175.503 174.700 -0.039 0.000 1.039 249 T CA -0.522 61.570 62.100 -0.013 0.000 0.928 249 T CB -0.085 68.772 68.868 -0.018 0.000 1.029 249 T HN 0.102 nan 8.240 nan 0.000 0.554 250 R N 1.638 122.106 120.500 -0.054 0.000 2.585 250 R HA 0.135 4.465 4.340 -0.017 0.000 0.275 250 R C -0.464 175.802 176.300 -0.057 0.000 1.018 250 R CA 0.453 56.497 56.100 -0.094 0.000 1.072 250 R CB 0.307 30.545 30.300 -0.103 0.000 0.953 250 R HN 0.477 nan 8.270 nan 0.000 0.419 251 E N 2.497 122.655 120.200 -0.070 0.000 2.244 251 E HA 0.369 4.708 4.350 -0.017 0.000 0.266 251 E C -1.191 175.377 176.600 -0.053 0.000 0.914 251 E CA -1.095 55.277 56.400 -0.046 0.000 0.794 251 E CB 2.479 32.157 29.700 -0.037 0.000 1.210 251 E HN 0.263 nan 8.360 nan 0.000 0.414 252 V N 1.329 121.222 119.914 -0.035 0.000 2.604 252 V HA 0.376 4.486 4.120 -0.017 0.000 0.305 252 V C -0.020 176.060 176.094 -0.024 0.000 1.043 252 V CA -0.839 61.442 62.300 -0.031 0.000 0.888 252 V CB 1.750 33.559 31.823 -0.024 0.000 0.995 252 V HN 0.857 nan 8.190 nan 0.000 0.429 253 T N 1.343 115.882 114.554 -0.025 0.000 2.859 253 T HA 0.828 5.168 4.350 -0.017 0.000 0.281 253 T C -0.714 173.974 174.700 -0.020 0.000 1.005 253 T CA -0.709 61.371 62.100 -0.032 0.000 1.025 253 T CB 1.725 70.565 68.868 -0.047 0.000 0.977 253 T HN 0.381 nan 8.240 nan 0.000 0.458 254 V N 2.800 122.703 119.914 -0.018 0.000 2.760 254 V HA 0.478 4.588 4.120 -0.017 0.000 0.309 254 V C -0.507 175.591 176.094 0.006 0.000 1.077 254 V CA -1.095 61.205 62.300 0.001 0.000 0.910 254 V CB 2.252 34.083 31.823 0.014 0.000 1.008 254 V HN 0.812 nan 8.190 nan 0.000 0.424 255 K N 4.347 124.754 120.400 0.011 0.000 2.276 255 K HA 0.509 4.818 4.320 -0.017 0.000 0.285 255 K C -0.513 176.111 176.600 0.040 0.000 1.062 255 K CA -0.244 56.057 56.287 0.024 0.000 0.918 255 K CB 1.296 33.804 32.500 0.013 0.000 1.055 255 K HN 0.527 nan 8.250 nan 0.000 0.477 256 L N 2.169 123.433 121.223 0.069 0.000 2.416 256 L HA -0.015 4.315 4.340 -0.017 0.000 0.272 256 L C 1.630 178.522 176.870 0.037 0.000 1.161 256 L CA 0.062 54.938 54.840 0.060 0.000 0.845 256 L CB 0.700 42.809 42.059 0.082 0.000 1.119 256 L HN 0.703 nan 8.230 nan 0.000 0.464 257 S N 0.944 116.658 115.700 0.023 0.000 2.501 257 S HA 0.251 4.711 4.470 -0.017 0.000 0.220 257 S C 0.545 175.152 174.600 0.012 0.000 0.997 257 S CA 0.087 58.296 58.200 0.015 0.000 0.919 257 S CB 0.253 63.459 63.200 0.010 0.000 0.778 257 S HN 0.660 nan 8.310 nan 0.000 0.523 258 A N 1.348 124.174 122.820 0.010 0.000 2.423 258 A HA 0.780 5.089 4.320 -0.017 0.000 0.304 258 A C -0.985 176.600 177.584 0.002 0.000 1.104 258 A CA -0.549 51.490 52.037 0.005 0.000 0.757 258 A CB 1.459 20.458 19.000 -0.002 0.000 1.313 258 A HN 0.459 nan 8.150 nan 0.000 0.423 259 D N -1.887 118.514 120.400 0.003 0.000 2.752 259 D HA 0.515 5.145 4.640 -0.017 0.000 0.313 259 D C 0.188 176.490 176.300 0.005 0.000 1.225 259 D CA 0.361 54.360 54.000 -0.002 0.000 0.976 259 D CB 0.698 41.503 40.800 0.008 0.000 1.443 259 D HN 0.444 nan 8.370 nan 0.000 0.515 260 T N -4.484 110.074 114.554 0.006 0.000 3.129 260 T HA 0.192 4.532 4.350 -0.017 0.000 0.267 260 T C 0.076 174.782 174.700 0.009 0.000 1.018 260 T CA -0.214 61.883 62.100 -0.005 0.000 0.903 260 T CB -0.905 67.944 68.868 -0.033 0.000 1.067 260 T HN 0.511 nan 8.240 nan 0.000 0.549 261 H N 2.993 122.042 119.070 -0.035 0.000 3.046 261 H HA 0.239 4.785 4.556 -0.017 0.000 0.303 261 H C 0.599 175.912 175.328 -0.025 0.000 1.002 261 H CA 0.819 56.848 56.048 -0.031 0.000 1.460 261 H CB -0.032 29.715 29.762 -0.026 0.000 1.493 261 H HN 0.141 nan 8.280 nan 0.000 0.559 262 N N 2.195 120.666 118.700 -0.383 0.000 2.713 262 N HA -0.205 4.524 4.740 -0.017 0.000 0.251 262 N C -0.914 174.540 175.510 -0.095 0.000 1.117 262 N CA 0.993 53.912 53.050 -0.218 0.000 0.770 262 N CB -1.454 36.945 38.487 -0.147 0.000 1.137 262 N HN 0.219 nan 8.380 nan 0.000 0.566 263 V N 1.812 121.682 119.914 -0.074 0.000 2.498 263 V HA 0.105 4.215 4.120 -0.017 0.000 0.279 263 V C 1.434 177.498 176.094 -0.050 0.000 1.048 263 V CA 0.173 62.447 62.300 -0.044 0.000 0.967 263 V CB 1.718 33.524 31.823 -0.029 0.000 0.988 263 V HN 0.259 nan 8.190 nan 0.000 0.473 264 D N 3.411 123.787 120.400 -0.039 0.000 2.407 264 D HA 0.044 4.674 4.640 -0.017 0.000 0.208 264 D C 0.052 176.335 176.300 -0.028 0.000 1.083 264 D CA 0.244 54.222 54.000 -0.037 0.000 0.844 264 D CB 0.905 41.685 40.800 -0.034 0.000 0.967 264 D HN 0.305 nan 8.370 nan 0.000 0.506 265 V N 1.707 121.607 119.914 -0.023 0.000 2.709 265 V HA 0.399 4.509 4.120 -0.017 0.000 0.308 265 V C -0.624 175.460 176.094 -0.017 0.000 1.062 265 V CA -0.859 61.430 62.300 -0.018 0.000 0.901 265 V CB 2.357 34.172 31.823 -0.013 0.000 1.003 265 V HN 0.024 nan 8.190 nan 0.000 0.425 266 I N 3.026 123.587 120.570 -0.015 0.000 2.569 266 I HA 0.490 4.650 4.170 -0.017 0.000 0.296 266 I C -0.054 176.058 176.117 -0.008 0.000 1.028 266 I CA -0.577 60.714 61.300 -0.014 0.000 1.082 266 I CB 2.104 40.093 38.000 -0.018 0.000 1.264 266 I HN 0.754 nan 8.210 nan 0.000 0.429 267 E N 6.096 126.292 120.200 -0.006 0.000 2.156 267 E HA 0.492 4.831 4.350 -0.017 0.000 0.279 267 E C -1.348 175.254 176.600 0.003 0.000 0.965 267 E CA -0.571 55.828 56.400 -0.000 0.000 0.789 267 E CB 1.261 30.962 29.700 0.001 0.000 1.098 267 E HN 0.455 nan 8.360 nan 0.000 0.397 268 L N 4.644 125.872 121.223 0.009 0.000 2.312 268 L HA 0.480 4.810 4.340 -0.017 0.000 0.281 268 L C -0.386 176.499 176.870 0.025 0.000 1.070 268 L CA -0.923 53.928 54.840 0.018 0.000 0.805 268 L CB 1.333 43.406 42.059 0.024 0.000 1.174 268 L HN 0.410 nan 8.230 nan 0.000 0.434 269 V N -0.429 119.506 119.914 0.035 0.000 2.733 269 V HA 0.988 5.098 4.120 -0.017 0.000 0.306 269 V C -0.362 175.768 176.094 0.059 0.000 1.084 269 V CA -0.352 61.971 62.300 0.039 0.000 0.905 269 V CB 1.374 33.216 31.823 0.031 0.000 1.010 269 V HN 0.814 nan 8.190 nan 0.000 0.424 270 G N 1.749 110.580 108.800 0.053 0.000 2.660 270 G HA2 0.440 4.390 3.960 -0.017 0.000 0.294 270 G HA3 0.440 4.390 3.960 -0.017 0.000 0.294 270 G C -1.282 173.643 174.900 0.042 0.000 1.369 270 G CA -0.947 44.189 45.100 0.061 0.000 0.912 270 G HN 0.829 nan 8.290 nan 0.000 0.479 271 N N -0.002 118.721 118.700 0.038 0.000 2.492 271 N HA 0.248 4.978 4.740 -0.017 0.000 0.260 271 N C 0.728 176.247 175.510 0.016 0.000 1.215 271 N CA 0.201 53.266 53.050 0.026 0.000 0.923 271 N CB 1.121 39.621 38.487 0.022 0.000 1.092 271 N HN 0.571 nan 8.380 nan 0.000 0.448 272 S N 0.000 115.708 115.700 0.013 0.000 2.498 272 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 272 S CA 0.000 58.205 58.200 0.008 0.000 1.107 272 S CB 0.000 63.205 63.200 0.009 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517