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 1k8a_1_Z DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.191 121.406 120.200 0.025 0.000 2.392 96 E HA 0.732 5.082 4.350 0.000 0.000 0.269 96 E C -1.163 175.468 176.600 0.050 0.000 0.924 96 E CA -1.154 55.267 56.400 0.034 0.000 0.784 96 E CB 1.515 31.235 29.700 0.033 0.000 1.292 96 E HN 0.117 nan 8.360 nan 0.000 0.447 97 L N 1.667 122.935 121.223 0.076 0.000 2.349 97 L HA 0.302 4.642 4.340 0.000 0.000 0.275 97 L C -0.049 176.913 176.870 0.154 0.000 1.115 97 L CA -0.442 54.476 54.840 0.131 0.000 0.820 97 L CB 0.878 43.042 42.059 0.175 0.000 1.135 97 L HN 0.475 nan 8.230 nan 0.000 0.445 98 Q N 2.362 122.225 119.800 0.105 0.000 2.331 98 Q HA 0.563 4.903 4.340 0.000 0.000 0.272 98 Q C -0.902 174.959 176.000 -0.231 0.000 1.062 98 Q CA -0.652 55.147 55.803 -0.007 0.000 0.806 98 Q CB 2.657 31.381 28.738 -0.024 0.000 1.312 98 Q HN 0.716 nan 8.270 nan 0.000 0.431 99 A N 2.490 124.999 122.820 -0.518 0.000 2.327 99 A HA 0.570 4.890 4.320 0.000 0.000 0.283 99 A C 0.042 177.394 177.584 -0.388 0.000 1.127 99 A CA -0.423 51.090 52.037 -0.875 0.000 0.810 99 A CB 0.559 18.838 19.000 -1.201 0.000 1.066 99 A HN 0.629 nan 8.150 nan 0.000 0.492 100 R N 0.704 121.019 120.500 -0.307 0.000 2.679 100 R HA 0.479 4.820 4.340 0.000 0.000 0.269 100 R C 0.976 177.186 176.300 -0.150 0.000 1.076 100 R CA 0.982 56.978 56.100 -0.174 0.000 1.160 100 R CB 0.363 30.586 30.300 -0.127 0.000 1.054 100 R HN 1.562 nan 8.270 nan 0.000 0.507 101 G N 0.741 109.477 108.800 -0.106 0.000 2.750 101 G HA2 -0.274 3.686 3.960 0.000 0.000 0.228 101 G HA3 -0.274 3.686 3.960 0.000 0.000 0.228 101 G C -0.296 174.555 174.900 -0.081 0.000 1.367 101 G CA -0.754 44.291 45.100 -0.091 0.000 0.871 101 G HN 0.503 nan 8.290 nan 0.000 0.560 102 L N 1.252 122.430 121.223 -0.074 0.000 2.437 102 L HA 0.229 4.569 4.340 0.000 0.000 0.243 102 L C 2.095 178.935 176.870 -0.051 0.000 1.346 102 L CA 0.177 54.985 54.840 -0.053 0.000 1.233 102 L CB -0.421 41.611 42.059 -0.045 0.000 1.436 102 L HN 0.682 nan 8.230 nan 0.000 0.416 103 T N -0.413 114.111 114.554 -0.050 0.000 2.788 103 T HA -0.113 4.237 4.350 0.000 0.000 0.268 103 T C 1.645 176.353 174.700 0.014 0.000 1.044 103 T CA 1.317 63.399 62.100 -0.031 0.000 1.139 103 T CB 0.046 68.890 68.868 -0.039 0.000 0.867 103 T HN 0.469 nan 8.240 nan 0.000 0.454 104 E N 1.043 121.254 120.200 0.020 0.000 2.482 104 E HA 0.070 4.420 4.350 0.000 0.000 0.196 104 E C 0.858 177.501 176.600 0.071 0.000 1.047 104 E CA 0.122 56.547 56.400 0.042 0.000 0.869 104 E CB -0.042 29.674 29.700 0.027 0.000 0.836 104 E HN 0.453 nan 8.360 nan 0.000 0.520 105 K N 1.542 121.994 120.400 0.087 0.000 2.489 105 K HA 0.014 4.335 4.320 0.000 0.000 0.278 105 K C -0.463 176.316 176.600 0.298 0.000 1.000 105 K CA 0.647 57.030 56.287 0.160 0.000 1.012 105 K CB 0.466 33.054 32.500 0.146 0.000 0.903 105 K HN -0.192 nan 8.250 nan 0.000 0.485 106 T N 6.208 120.866 114.554 0.173 0.000 2.863 106 T HA 0.413 4.763 4.350 0.000 0.000 0.285 106 T C -2.492 172.054 174.700 -0.257 0.000 1.009 106 T CA -1.316 60.755 62.100 -0.049 0.000 0.989 106 T CB 1.763 70.592 68.868 -0.065 0.000 1.004 106 T HN 0.554 nan 8.240 nan 0.000 0.455 107 P HA 0.298 nan 4.420 nan 0.000 0.279 107 P C -1.302 175.813 177.300 -0.308 0.000 1.252 107 P CA -0.570 62.118 63.100 -0.686 0.000 0.811 107 P CB 0.840 31.825 31.700 -1.192 0.000 1.035 108 D N 2.109 122.411 120.400 -0.165 0.000 2.274 108 D HA 0.351 4.991 4.640 0.000 0.000 0.239 108 D C -0.584 175.661 176.300 -0.091 0.000 1.104 108 D CA -0.352 53.589 54.000 -0.099 0.000 0.840 108 D CB 1.064 41.835 40.800 -0.049 0.000 1.100 108 D HN 0.255 nan 8.370 nan 0.000 0.477 109 L N 1.389 122.561 121.223 -0.085 0.000 2.354 109 L HA 0.310 4.650 4.340 0.000 0.000 0.269 109 L C 0.870 177.714 176.870 -0.044 0.000 1.005 109 L CA -1.124 53.676 54.840 -0.066 0.000 0.819 109 L CB 2.062 44.074 42.059 -0.080 0.000 1.311 109 L HN 0.500 nan 8.230 nan 0.000 0.423 110 S N -0.564 115.118 115.700 -0.031 0.000 2.572 110 S HA -0.020 4.450 4.470 0.000 0.000 0.267 110 S C 0.600 175.186 174.600 -0.024 0.000 1.361 110 S CA -0.412 57.775 58.200 -0.023 0.000 1.009 110 S CB 0.651 63.841 63.200 -0.016 0.000 0.888 110 S HN 0.651 nan 8.310 nan 0.000 0.553 111 D N 0.889 121.277 120.400 -0.019 0.000 2.123 111 D HA -0.136 4.504 4.640 0.000 0.000 0.196 111 D C 1.802 178.092 176.300 -0.016 0.000 0.992 111 D CA 1.784 55.773 54.000 -0.018 0.000 0.833 111 D CB -0.329 40.463 40.800 -0.014 0.000 0.954 111 D HN 0.824 nan 8.370 nan 0.000 0.455 112 E N 1.084 121.276 120.200 -0.013 0.000 2.077 112 E HA -0.162 4.188 4.350 0.000 0.000 0.193 112 E C 1.422 178.016 176.600 -0.011 0.000 0.989 112 E CA 1.308 57.702 56.400 -0.010 0.000 0.800 112 E CB -0.057 29.639 29.700 -0.008 0.000 0.746 112 E HN 0.079 nan 8.360 nan 0.000 0.452 113 D N -0.304 120.087 120.400 -0.014 0.000 2.097 113 D HA -0.100 4.540 4.640 0.000 0.000 0.195 113 D C 1.752 178.040 176.300 -0.020 0.000 0.989 113 D CA 1.734 55.724 54.000 -0.016 0.000 0.827 113 D CB -0.546 40.242 40.800 -0.020 0.000 0.966 113 D HN 0.315 nan 8.370 nan 0.000 0.456 114 A N 0.508 123.311 122.820 -0.029 0.000 2.019 114 A HA -0.178 4.142 4.320 0.000 0.000 0.219 114 A C 2.118 179.690 177.584 -0.021 0.000 1.164 114 A CA 1.474 53.491 52.037 -0.034 0.000 0.644 114 A CB -0.445 18.531 19.000 -0.041 0.000 0.805 114 A HN 0.142 nan 8.150 nan 0.000 0.449 115 R N -0.229 120.263 120.500 -0.014 0.000 2.062 115 R HA 0.016 4.356 4.340 0.000 0.000 0.229 115 R C 1.822 178.123 176.300 0.001 0.000 1.128 115 R CA 1.365 57.461 56.100 -0.006 0.000 0.960 115 R CB -0.372 29.924 30.300 -0.006 0.000 0.855 115 R HN 0.483 nan 8.270 nan 0.000 0.432 116 L N 0.905 122.128 121.223 0.000 0.000 2.201 116 L HA -0.151 4.189 4.340 0.000 0.000 0.212 116 L C 2.426 179.304 176.870 0.014 0.000 1.105 116 L CA 0.480 55.324 54.840 0.006 0.000 0.775 116 L CB -0.358 41.704 42.059 0.004 0.000 0.913 116 L HN 0.292 nan 8.230 nan 0.000 0.440 117 L N -0.599 120.628 121.223 0.006 0.000 2.044 117 L HA -0.132 4.208 4.340 0.000 0.000 0.205 117 L C 2.453 179.340 176.870 0.029 0.000 1.075 117 L CA 1.873 56.720 54.840 0.011 0.000 0.747 117 L CB -0.542 41.510 42.059 -0.012 0.000 0.903 117 L HN 0.046 nan 8.230 nan 0.000 0.435 118 T N -0.799 113.765 114.554 0.016 0.000 2.788 118 T HA -0.248 4.102 4.350 0.000 0.000 0.268 118 T C 1.736 176.485 174.700 0.081 0.000 1.044 118 T CA 1.671 63.795 62.100 0.040 0.000 1.139 118 T CB -0.132 68.746 68.868 0.015 0.000 0.867 118 T HN 0.474 nan 8.240 nan 0.000 0.454 119 Q N 0.827 120.655 119.800 0.048 0.000 2.020 119 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 119 Q C 2.524 178.553 176.000 0.049 0.000 0.982 119 Q CA 1.358 57.185 55.803 0.039 0.000 0.838 119 Q CB -0.110 28.639 28.738 0.019 0.000 0.899 119 Q HN 0.365 nan 8.270 nan 0.000 0.423 120 R N -0.394 120.138 120.500 0.054 0.000 2.103 120 R HA -0.241 4.099 4.340 0.000 0.000 0.242 120 R C 2.473 178.820 176.300 0.078 0.000 1.142 120 R CA 1.942 58.076 56.100 0.057 0.000 0.960 120 R CB -0.549 29.785 30.300 0.058 0.000 0.858 120 R HN 0.532 nan 8.270 nan 0.000 0.439 121 H N 0.087 119.156 119.070 -0.001 0.000 2.457 121 H HA -0.077 4.479 4.556 0.000 0.000 0.294 121 H C 2.015 177.340 175.328 -0.004 0.000 1.064 121 H CA 1.430 57.475 56.048 -0.004 0.000 1.330 121 H CB 0.092 29.850 29.762 -0.007 0.000 1.395 121 H HN 0.202 nan 8.280 nan 0.000 0.541 122 R N 0.539 121.035 120.500 -0.006 0.000 2.066 122 R HA -0.036 4.304 4.340 0.000 0.000 0.224 122 R C 2.270 178.522 176.300 -0.081 0.000 1.122 122 R CA 1.080 57.138 56.100 -0.071 0.000 0.974 122 R CB -0.159 30.155 30.300 0.024 0.000 0.871 122 R HN 0.171 nan 8.270 nan 0.000 0.435 123 V N 0.847 120.739 119.914 -0.036 0.000 2.295 123 V HA -0.041 4.079 4.120 0.000 0.000 0.246 123 V C 1.595 177.667 176.094 -0.035 0.000 1.049 123 V CA 1.612 63.894 62.300 -0.031 0.000 1.024 123 V CB -1.151 30.664 31.823 -0.013 0.000 0.648 123 V HN 0.800 nan 8.190 nan 0.000 0.447 124 G N 0.960 109.742 108.800 -0.030 0.000 2.601 124 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 124 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 124 G C -0.241 174.675 174.900 0.028 0.000 1.294 124 G CA 0.366 45.451 45.100 -0.024 0.000 0.912 124 G HN 0.924 nan 8.290 nan 0.000 0.574 125 K N -0.994 119.418 120.400 0.020 0.000 2.607 125 K HA 0.667 4.987 4.320 0.000 0.000 0.287 125 K C -3.014 173.518 176.600 -0.113 0.000 0.996 125 K CA -1.254 55.065 56.287 0.053 0.000 0.876 125 K CB 1.724 34.325 32.500 0.168 0.000 1.496 125 K HN 0.662 nan 8.250 nan 0.000 0.415 126 P HA 0.107 nan 4.420 nan 0.000 0.274 126 P C -0.016 176.987 177.300 -0.494 0.000 1.246 126 P CA -0.281 62.478 63.100 -0.568 0.000 0.795 126 P CB 0.793 31.917 31.700 -0.960 0.000 1.006 127 Q N -0.410 119.214 119.800 -0.293 0.000 2.226 127 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 127 Q C 0.070 176.074 176.000 0.006 0.000 0.975 127 Q CA 0.520 56.261 55.803 -0.104 0.000 0.866 127 Q CB -0.484 28.227 28.738 -0.045 0.000 0.915 127 Q HN 0.440 nan 8.270 nan 0.000 0.440 128 F N 1.115 120.989 119.950 -0.126 0.000 3.004 128 F HA -0.246 4.281 4.527 0.000 0.000 0.264 128 F C -0.132 175.721 175.800 0.088 0.000 0.979 128 F CA -0.416 57.467 58.000 -0.195 0.000 0.896 128 F CB -1.235 37.500 39.000 -0.442 0.000 0.813 128 F HN 0.161 nan 8.300 nan 0.000 0.804 129 N N 0.911 119.798 118.700 0.311 0.000 2.492 129 N HA 0.300 5.040 4.740 0.000 0.000 0.289 129 N C 0.301 176.054 175.510 0.405 0.000 1.133 129 N CA -0.744 52.443 53.050 0.227 0.000 0.961 129 N CB 0.944 39.359 38.487 -0.120 0.000 1.186 129 N HN 0.296 nan 8.380 nan 0.000 0.493 130 R N 1.032 121.669 120.500 0.229 0.000 2.638 130 R HA -0.096 4.244 4.340 0.000 0.000 0.268 130 R C 0.415 176.816 176.300 0.168 0.000 1.006 130 R CA -0.024 56.113 56.100 0.062 0.000 1.088 130 R CB 0.408 30.683 30.300 -0.041 0.000 0.950 130 R HN 0.570 nan 8.270 nan 0.000 0.419 131 Q N 3.527 123.335 119.800 0.012 0.000 2.286 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.290 131 Q C -0.766 175.268 176.000 0.057 0.000 1.049 131 Q CA 0.253 56.102 55.803 0.076 0.000 0.923 131 Q CB 0.623 29.359 28.738 -0.004 0.000 1.183 131 Q HN 0.709 nan 8.270 nan 0.000 0.383 132 D N 1.108 121.552 120.400 0.073 0.000 3.059 132 D HA -0.252 4.388 4.640 0.000 0.000 0.220 132 D C 0.875 177.024 176.300 -0.252 0.000 1.169 132 D CA 1.483 55.369 54.000 -0.190 0.000 0.902 132 D CB -1.435 39.263 40.800 -0.169 0.000 1.116 132 D HN 0.964 nan 8.370 nan 0.000 0.417 133 H N 0.034 119.100 119.070 -0.007 0.000 2.422 133 H HA -0.172 4.384 4.556 0.000 0.000 0.298 133 H C 1.778 177.094 175.328 -0.020 0.000 1.098 133 H CA 2.003 58.050 56.048 -0.001 0.000 1.315 133 H CB -0.619 29.183 29.762 0.067 0.000 1.382 133 H HN 0.640 nan 8.280 nan 0.000 0.523 134 H N 0.275 118.884 119.070 -0.768 0.000 2.547 134 H HA 0.196 4.752 4.556 0.000 0.000 0.272 134 H C 1.681 176.891 175.328 -0.196 0.000 0.989 134 H CA 0.476 56.230 56.048 -0.491 0.000 1.214 134 H CB 0.036 29.459 29.762 -0.565 0.000 1.389 134 H HN 0.268 nan 8.280 nan 0.000 0.577 135 K N -0.572 119.429 120.400 -0.665 0.000 2.356 135 K HA 0.113 4.433 4.320 0.000 0.000 0.195 135 K C -0.036 176.450 176.600 -0.190 0.000 1.037 135 K CA 0.226 56.280 56.287 -0.388 0.000 1.014 135 K CB 0.526 32.775 32.500 -0.418 0.000 0.815 135 K HN -0.005 nan 8.250 nan 0.000 0.507 136 K N 0.583 120.891 120.400 -0.154 0.000 2.535 136 K HA 0.198 4.518 4.320 0.000 0.000 0.250 136 K C -0.223 176.354 176.600 -0.039 0.000 0.948 136 K CA -0.253 55.986 56.287 -0.080 0.000 0.796 136 K CB 1.419 33.875 32.500 -0.073 0.000 1.216 136 K HN -0.272 nan 8.250 nan 0.000 0.432 137 K N 1.647 122.035 120.400 -0.020 0.000 2.211 137 K HA -0.123 4.197 4.320 0.000 0.000 0.203 137 K C 1.279 177.883 176.600 0.007 0.000 1.050 137 K CA 1.327 57.615 56.287 0.003 0.000 0.945 137 K CB 0.124 32.626 32.500 0.003 0.000 0.732 137 K HN 0.508 nan 8.250 nan 0.000 0.451 138 R N 0.203 120.700 120.500 -0.005 0.000 2.280 138 R HA 0.033 4.373 4.340 0.000 0.000 0.207 138 R C 0.155 176.455 176.300 -0.001 0.000 1.043 138 R CA 0.357 56.454 56.100 -0.004 0.000 1.006 138 R CB -0.050 30.244 30.300 -0.011 0.000 0.885 138 R HN -0.166 nan 8.270 nan 0.000 0.467 139 V N 2.421 122.337 119.914 0.003 0.000 2.394 139 V HA 0.211 4.331 4.120 0.000 0.000 0.282 139 V C 0.335 176.460 176.094 0.051 0.000 1.031 139 V CA -0.662 61.645 62.300 0.011 0.000 0.881 139 V CB 1.409 33.230 31.823 -0.002 0.000 0.982 139 V HN 0.449 nan 8.190 nan 0.000 0.451 140 S N 2.970 118.694 115.700 0.040 0.000 2.707 140 S HA 0.198 4.668 4.470 0.000 0.000 0.276 140 S C 1.232 175.854 174.600 0.037 0.000 1.179 140 S CA 0.362 58.590 58.200 0.047 0.000 0.992 140 S CB 1.487 64.698 63.200 0.019 0.000 1.030 140 S HN 0.683 nan 8.310 nan 0.000 0.554 141 T N 0.903 115.437 114.554 -0.033 0.000 2.951 141 T HA 0.025 4.375 4.350 0.000 0.000 0.268 141 T C 1.036 175.706 174.700 -0.049 0.000 1.073 141 T CA 1.152 63.144 62.100 -0.180 0.000 1.134 141 T CB -0.756 67.958 68.868 -0.256 0.000 0.884 141 T HN 0.758 nan 8.240 nan 0.000 0.479 142 S N 1.860 117.560 115.700 0.000 0.000 2.702 142 S HA -0.063 4.407 4.470 0.000 0.000 0.314 142 S C -0.139 174.506 174.600 0.075 0.000 1.244 142 S CA -0.533 57.695 58.200 0.047 0.000 1.058 142 S CB -0.246 62.970 63.200 0.026 0.000 0.783 142 S HN 0.510 nan 8.310 nan 0.000 0.503 143 W N 7.175 128.459 121.300 -0.026 0.000 2.322 143 W HA 0.222 4.882 4.660 0.000 0.000 0.328 143 W C -0.328 176.180 176.519 -0.019 0.000 1.395 143 W CA -0.388 56.946 57.345 -0.018 0.000 1.267 143 W CB 0.331 29.767 29.460 -0.040 0.000 1.259 143 W HN 0.590 nan 8.180 nan 0.000 0.560 144 R N 5.212 125.115 120.500 -0.996 0.000 2.628 144 R HA 0.161 4.501 4.340 0.000 0.000 0.288 144 R C -0.506 175.132 176.300 -1.102 0.000 0.980 144 R CA -1.120 54.535 56.100 -0.741 0.000 0.891 144 R CB 2.024 32.092 30.300 -0.386 0.000 1.188 144 R HN 0.534 nan 8.270 nan 0.000 0.450 145 K N 4.612 124.680 120.400 -0.553 0.000 2.436 145 K HA 0.098 4.418 4.320 0.000 0.000 0.282 145 K C -1.853 174.593 176.600 -0.258 0.000 1.044 145 K CA -0.926 55.194 56.287 -0.278 0.000 1.028 145 K CB 0.427 32.929 32.500 0.003 0.000 0.919 145 K HN 0.224 nan 8.250 nan 0.000 0.474 146 P HA -0.010 nan 4.420 nan 0.000 0.266 146 P C -0.676 176.587 177.300 -0.061 0.000 1.215 146 P CA 0.134 63.149 63.100 -0.141 0.000 0.763 146 P CB 0.771 32.428 31.700 -0.072 0.000 0.806 147 R N 2.059 122.522 120.500 -0.062 0.000 2.335 147 R HA 0.142 4.482 4.340 0.000 0.000 0.210 147 R C 1.314 177.602 176.300 -0.021 0.000 0.892 147 R CA -0.106 55.975 56.100 -0.033 0.000 1.048 147 R CB 0.179 30.456 30.300 -0.038 0.000 1.067 147 R HN 0.517 nan 8.270 nan 0.000 0.524 148 G N 1.840 110.625 108.800 -0.025 0.000 2.321 148 G HA2 -0.109 3.851 3.960 0.000 0.000 0.237 148 G HA3 -0.109 3.851 3.960 0.000 0.000 0.237 148 G C 0.746 175.643 174.900 -0.005 0.000 1.282 148 G CA -0.265 44.826 45.100 -0.016 0.000 0.886 148 G HN 0.151 nan 8.290 nan 0.000 0.528 149 Q N 1.550 121.349 119.800 -0.003 0.000 2.437 149 Q HA -0.006 4.334 4.340 0.000 0.000 0.210 149 Q C 1.980 177.983 176.000 0.006 0.000 0.972 149 Q CA 0.819 56.624 55.803 0.003 0.000 0.903 149 Q CB 0.116 28.856 28.738 0.002 0.000 0.967 149 Q HN 0.694 nan 8.270 nan 0.000 0.486 150 L N -0.258 120.967 121.223 0.003 0.000 2.858 150 L HA 0.183 4.523 4.340 0.000 0.000 0.251 150 L C 0.834 177.709 176.870 0.009 0.000 1.149 150 L CA -0.356 54.488 54.840 0.006 0.000 0.955 150 L CB 0.558 42.619 42.059 0.003 0.000 1.289 150 L HN -0.102 nan 8.230 nan 0.000 0.542 151 S N 1.068 116.772 115.700 0.007 0.000 2.702 151 S HA -0.076 4.394 4.470 0.000 0.000 0.314 151 S C 1.440 176.055 174.600 0.024 0.000 1.244 151 S CA -0.127 58.078 58.200 0.010 0.000 1.058 151 S CB 0.455 63.657 63.200 0.004 0.000 0.783 151 S HN 0.155 nan 8.310 nan 0.000 0.503 152 K N 4.159 124.575 120.400 0.027 0.000 2.148 152 K HA -0.108 4.212 4.320 0.000 0.000 0.204 152 K C 2.045 178.676 176.600 0.053 0.000 1.050 152 K CA 1.315 57.623 56.287 0.036 0.000 0.942 152 K CB -0.384 32.137 32.500 0.035 0.000 0.724 152 K HN 0.831 nan 8.250 nan 0.000 0.446 153 Q N 1.003 120.840 119.800 0.062 0.000 2.020 153 Q HA -0.073 4.268 4.340 0.000 0.000 0.198 153 Q C 2.287 178.346 176.000 0.099 0.000 0.974 153 Q CA 0.948 56.807 55.803 0.094 0.000 0.829 153 Q CB 0.054 28.859 28.738 0.112 0.000 0.894 153 Q HN 0.141 nan 8.270 nan 0.000 0.433 154 R N 0.223 120.768 120.500 0.076 0.000 2.139 154 R HA -0.149 4.191 4.340 0.000 0.000 0.243 154 R C 1.753 178.095 176.300 0.071 0.000 1.145 154 R CA 1.559 57.704 56.100 0.075 0.000 0.976 154 R CB 0.030 30.357 30.300 0.045 0.000 0.866 154 R HN 0.196 nan 8.270 nan 0.000 0.449 155 R N -1.007 119.528 120.500 0.058 0.000 2.313 155 R HA 0.073 4.413 4.340 0.000 0.000 0.199 155 R C 0.754 177.089 176.300 0.058 0.000 0.958 155 R CA 0.531 56.661 56.100 0.051 0.000 1.047 155 R CB 0.401 30.724 30.300 0.038 0.000 0.955 155 R HN 0.433 nan 8.270 nan 0.000 0.481 156 G N 1.942 110.785 108.800 0.073 0.000 2.272 156 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 156 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 156 G C 0.028 174.966 174.900 0.063 0.000 1.067 156 G CA -0.212 44.935 45.100 0.079 0.000 0.902 156 G HN 0.265 nan 8.290 nan 0.000 0.500 157 I N 0.405 121.009 120.570 0.056 0.000 2.471 157 I HA 0.127 4.297 4.170 0.000 0.000 0.286 157 I C 1.230 177.375 176.117 0.045 0.000 1.079 157 I CA -0.310 61.016 61.300 0.044 0.000 1.398 157 I CB 0.895 38.918 38.000 0.039 0.000 1.403 157 I HN 0.204 nan 8.210 nan 0.000 0.530 158 K N 5.712 126.135 120.400 0.037 0.000 2.453 158 K HA 0.104 4.424 4.320 0.000 0.000 0.280 158 K C 0.871 177.487 176.600 0.027 0.000 1.045 158 K CA 1.066 57.372 56.287 0.033 0.000 1.059 158 K CB 0.168 32.682 32.500 0.024 0.000 0.901 158 K HN 0.955 nan 8.250 nan 0.000 0.475 159 G N 4.028 112.844 108.800 0.027 0.000 2.255 159 G HA2 -0.154 3.806 3.960 0.000 0.000 0.196 159 G HA3 -0.154 3.806 3.960 0.000 0.000 0.196 159 G C 0.443 175.360 174.900 0.028 0.000 0.998 159 G CA -0.321 44.790 45.100 0.019 0.000 0.656 159 G HN 0.581 nan 8.290 nan 0.000 0.490 160 K N 1.358 121.786 120.400 0.046 0.000 2.410 160 K HA 0.486 4.806 4.320 0.000 0.000 0.200 160 K C 1.100 177.753 176.600 0.090 0.000 1.023 160 K CA 0.667 56.994 56.287 0.067 0.000 1.149 160 K CB 0.290 32.834 32.500 0.072 0.000 0.859 160 K HN 1.705 nan 8.250 nan 0.000 0.514 161 G N 1.642 110.481 108.800 0.066 0.000 2.705 161 G HA2 -0.166 3.795 3.960 0.000 0.000 0.686 161 G HA3 -0.166 3.795 3.960 0.000 0.000 0.686 161 G C -1.151 173.799 174.900 0.084 0.000 1.285 161 G CA -0.912 44.227 45.100 0.065 0.000 0.800 161 G HN 0.131 nan 8.290 nan 0.000 0.611 162 D N 0.505 120.901 120.400 -0.006 0.000 2.345 162 D HA 0.493 5.133 4.640 0.000 0.000 0.247 162 D C 0.649 177.024 176.300 0.125 0.000 1.108 162 D CA 0.554 54.563 54.000 0.015 0.000 0.894 162 D CB 1.306 41.991 40.800 -0.192 0.000 1.203 162 D HN 0.341 nan 8.370 nan 0.000 0.430 163 T N 1.045 115.713 114.554 0.190 0.000 2.837 163 T HA 0.204 4.554 4.350 0.000 0.000 0.285 163 T C 0.246 174.927 174.700 -0.031 0.000 0.984 163 T CA -0.603 61.615 62.100 0.196 0.000 1.049 163 T CB 1.133 70.149 68.868 0.247 0.000 0.947 163 T HN -0.007 nan 8.240 nan 0.000 0.472 164 V N 5.243 124.882 119.914 -0.458 0.000 2.509 164 V HA 0.122 4.242 4.120 0.000 0.000 0.297 164 V C 0.551 176.496 176.094 -0.249 0.000 1.014 164 V CA 0.755 62.582 62.300 -0.788 0.000 1.127 164 V CB -0.153 31.012 31.823 -1.096 0.000 0.925 164 V HN 0.837 nan 8.190 nan 0.000 0.480 165 E N 2.521 122.667 120.200 -0.091 0.000 2.429 165 E HA 0.604 4.954 4.350 0.000 0.000 0.276 165 E C 0.673 177.344 176.600 0.117 0.000 0.953 165 E CA -0.376 56.085 56.400 0.101 0.000 0.787 165 E CB 1.996 31.848 29.700 0.254 0.000 1.307 165 E HN 0.509 nan 8.360 nan 0.000 0.458 166 A N 1.043 123.905 122.820 0.069 0.000 1.972 166 A HA -0.085 4.235 4.320 0.000 0.000 0.219 166 A C 1.902 179.529 177.584 0.071 0.000 1.169 166 A CA 1.872 53.937 52.037 0.047 0.000 0.635 166 A CB -0.963 18.051 19.000 0.023 0.000 0.810 166 A HN 0.716 nan 8.150 nan 0.000 0.446 167 G N -1.690 107.152 108.800 0.071 0.000 2.516 167 G HA2 -0.173 3.787 3.960 0.000 0.000 0.221 167 G HA3 -0.173 3.787 3.960 0.000 0.000 0.221 167 G C 1.051 175.901 174.900 -0.084 0.000 1.107 167 G CA 0.902 45.985 45.100 -0.027 0.000 0.747 167 G HN 0.484 nan 8.290 nan 0.000 0.567 168 F N 0.589 120.547 119.950 0.014 0.000 2.797 168 F HA 0.312 4.839 4.527 0.000 0.000 0.302 168 F C 1.567 177.380 175.800 0.021 0.000 1.130 168 F CA -0.366 57.664 58.000 0.049 0.000 1.387 168 F CB 0.221 39.304 39.000 0.139 0.000 1.107 168 F HN -0.171 nan 8.300 nan 0.000 0.577 169 R N 1.142 121.726 120.500 0.140 0.000 2.756 169 R HA 0.043 4.383 4.340 0.000 0.000 0.264 169 R C 0.671 177.006 176.300 0.058 0.000 1.026 169 R CA 0.187 56.331 56.100 0.073 0.000 1.121 169 R CB 0.144 30.465 30.300 0.035 0.000 0.999 169 R HN 0.177 nan 8.270 nan 0.000 0.449 170 S N 1.712 117.441 115.700 0.048 0.000 2.610 170 S HA 0.405 4.875 4.470 0.000 0.000 0.273 170 S C -2.405 172.209 174.600 0.024 0.000 1.274 170 S CA -1.531 56.692 58.200 0.038 0.000 1.023 170 S CB 1.193 64.417 63.200 0.040 0.000 0.962 170 S HN 0.262 nan 8.310 nan 0.000 0.523 171 P HA 0.065 nan 4.420 nan 0.000 0.260 171 P C 0.924 178.232 177.300 0.013 0.000 1.172 171 P CA 0.267 63.374 63.100 0.012 0.000 0.760 171 P CB 0.062 31.769 31.700 0.011 0.000 0.773 172 T N 3.397 117.957 114.554 0.010 0.000 2.592 172 T HA -0.320 4.030 4.350 0.000 0.000 0.267 172 T C 1.759 176.467 174.700 0.012 0.000 1.060 172 T CA 2.328 64.435 62.100 0.010 0.000 1.167 172 T CB -0.673 68.200 68.868 0.007 0.000 0.863 172 T HN 0.509 nan 8.240 nan 0.000 0.431 173 A N -0.200 122.626 122.820 0.009 0.000 2.032 173 A HA -0.050 4.270 4.320 0.000 0.000 0.221 173 A C 2.311 179.902 177.584 0.012 0.000 1.165 173 A CA 1.705 53.747 52.037 0.009 0.000 0.645 173 A CB -0.409 18.594 19.000 0.004 0.000 0.807 173 A HN 0.454 nan 8.150 nan 0.000 0.453 174 V N -1.392 118.531 119.914 0.015 0.000 3.612 174 V HA 0.121 4.241 4.120 0.000 0.000 0.268 174 V C 1.106 177.217 176.094 0.028 0.000 1.365 174 V CA -0.102 62.210 62.300 0.020 0.000 1.044 174 V CB -0.397 31.438 31.823 0.019 0.000 0.820 174 V HN 0.565 nan 8.190 nan 0.000 0.444 175 R N 1.159 121.674 120.500 0.026 0.000 2.504 175 R HA 0.096 4.437 4.340 0.000 0.000 0.302 175 R C 1.377 177.697 176.300 0.033 0.000 0.893 175 R CA 1.419 57.536 56.100 0.028 0.000 1.138 175 R CB -0.315 29.998 30.300 0.022 0.000 0.880 175 R HN 0.552 nan 8.270 nan 0.000 0.415 176 G N 3.082 111.904 108.800 0.037 0.000 2.217 176 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 176 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 176 G C -0.028 174.911 174.900 0.065 0.000 0.990 176 G CA 0.246 45.373 45.100 0.044 0.000 0.627 176 G HN 0.586 nan 8.290 nan 0.000 0.522 177 K N 1.130 121.571 120.400 0.068 0.000 2.355 177 K HA 0.233 4.553 4.320 0.000 0.000 0.270 177 K C 0.674 177.354 176.600 0.133 0.000 1.003 177 K CA -0.487 55.860 56.287 0.101 0.000 0.957 177 K CB 0.348 32.893 32.500 0.075 0.000 0.939 177 K HN 0.425 nan 8.250 nan 0.000 0.482 178 H N 4.522 123.636 119.070 0.074 0.000 2.771 178 H HA 0.017 4.573 4.556 0.000 0.000 0.364 178 H C -1.628 173.736 175.328 0.061 0.000 1.133 178 H CA -1.418 54.677 56.048 0.077 0.000 1.423 178 H CB 1.171 31.001 29.762 0.114 0.000 1.425 178 H HN 0.436 nan 8.280 nan 0.000 0.606 179 P HA -0.174 nan 4.420 nan 0.000 0.220 179 P C 1.202 178.558 177.300 0.094 0.000 1.144 179 P CA 1.596 64.667 63.100 -0.049 0.000 0.800 179 P CB 0.106 31.713 31.700 -0.154 0.000 0.772 180 S N -1.604 114.315 115.700 0.364 0.000 2.461 180 S HA 0.175 4.645 4.470 0.000 0.000 0.228 180 S C 1.818 176.423 174.600 0.009 0.000 1.005 180 S CA 0.975 59.297 58.200 0.204 0.000 0.942 180 S CB -1.011 62.378 63.200 0.315 0.000 0.776 180 S HN 0.333 nan 8.310 nan 0.000 0.514 181 G N -0.035 108.800 108.800 0.059 0.000 2.231 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.206 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.206 181 G C -0.011 174.858 174.900 -0.052 0.000 0.996 181 G CA -0.347 44.723 45.100 -0.050 0.000 0.645 181 G HN 0.477 nan 8.290 nan 0.000 0.498 182 F N 2.001 121.976 119.950 0.042 0.000 2.506 182 F HA 0.433 4.960 4.527 0.000 0.000 0.351 182 F C 0.990 176.805 175.800 0.025 0.000 1.136 182 F CA -0.102 57.900 58.000 0.003 0.000 1.298 182 F CB 0.634 39.595 39.000 -0.064 0.000 1.145 182 F HN -0.076 nan 8.300 nan 0.000 0.593 183 E N 2.807 123.162 120.200 0.259 0.000 2.200 183 E HA 0.138 4.488 4.350 0.000 0.000 0.283 183 E C -0.483 176.182 176.600 0.108 0.000 1.015 183 E CA -0.345 56.142 56.400 0.146 0.000 0.819 183 E CB 1.155 30.916 29.700 0.101 0.000 1.081 183 E HN 0.589 nan 8.360 nan 0.000 0.397 184 E N 1.078 121.327 120.200 0.081 0.000 2.373 184 E HA 0.297 4.647 4.350 0.000 0.000 0.263 184 E C -0.595 176.006 176.600 0.002 0.000 1.073 184 E CA -0.390 56.026 56.400 0.026 0.000 0.894 184 E CB 1.428 31.154 29.700 0.042 0.000 1.008 184 E HN 0.102 nan 8.360 nan 0.000 0.420 185 V N 2.697 122.590 119.914 -0.035 0.000 2.569 185 V HA 0.248 4.368 4.120 0.000 0.000 0.301 185 V C -0.309 175.741 176.094 -0.073 0.000 1.044 185 V CA -0.877 61.398 62.300 -0.042 0.000 0.874 185 V CB 1.642 33.438 31.823 -0.045 0.000 1.002 185 V HN 0.549 nan 8.190 nan 0.000 0.424 186 R N 3.059 123.511 120.500 -0.079 0.000 2.347 186 R HA 0.584 4.924 4.340 0.000 0.000 0.304 186 R C -0.969 175.190 176.300 -0.235 0.000 1.072 186 R CA 0.113 56.120 56.100 -0.154 0.000 0.980 186 R CB 1.193 31.414 30.300 -0.132 0.000 0.986 186 R HN 0.556 nan 8.270 nan 0.000 0.448 187 V N 5.729 125.465 119.914 -0.296 0.000 2.540 187 V HA 0.331 4.451 4.120 0.000 0.000 0.302 187 V C -0.264 175.633 176.094 -0.330 0.000 1.035 187 V CA -0.380 61.768 62.300 -0.253 0.000 0.873 187 V CB 1.769 33.516 31.823 -0.126 0.000 0.992 187 V HN 0.984 nan 8.190 nan 0.000 0.428 188 H N 5.699 124.763 119.070 -0.009 0.000 2.750 188 H HA 0.309 4.865 4.556 0.000 0.000 0.263 188 H C 0.456 175.780 175.328 -0.008 0.000 0.964 188 H CA 0.612 56.656 56.048 -0.007 0.000 1.205 188 H CB 0.691 30.450 29.762 -0.004 0.000 1.454 188 H HN 0.833 nan 8.280 nan 0.000 0.503 189 N N -1.351 117.404 118.700 0.091 0.000 3.378 189 N HA 0.035 4.775 4.740 0.000 0.000 0.294 189 N C 0.270 175.791 175.510 0.020 0.000 1.544 189 N CA -0.508 52.572 53.050 0.050 0.000 0.872 189 N CB 1.601 40.120 38.487 0.053 0.000 1.670 189 N HN -0.267 nan 8.380 nan 0.000 0.551 190 V N 0.581 120.502 119.914 0.011 0.000 2.427 190 V HA -0.171 3.949 4.120 0.000 0.000 0.248 190 V C 1.556 177.651 176.094 0.002 0.000 1.051 190 V CA 1.755 64.055 62.300 0.000 0.000 1.048 190 V CB -0.770 31.052 31.823 -0.002 0.000 0.666 190 V HN 0.632 nan 8.190 nan 0.000 0.456 191 D N 0.165 120.571 120.400 0.009 0.000 2.218 191 D HA -0.159 4.481 4.640 0.000 0.000 0.204 191 D C 1.762 178.068 176.300 0.010 0.000 0.976 191 D CA 1.162 55.168 54.000 0.009 0.000 0.853 191 D CB -0.229 40.578 40.800 0.012 0.000 0.939 191 D HN 0.449 nan 8.370 nan 0.000 0.481 192 D N 0.343 120.753 120.400 0.016 0.000 2.264 192 D HA -0.066 4.574 4.640 0.000 0.000 0.208 192 D C 2.112 178.407 176.300 -0.009 0.000 0.966 192 D CA 0.176 54.183 54.000 0.012 0.000 0.864 192 D CB 0.004 40.816 40.800 0.019 0.000 0.933 192 D HN 0.308 nan 8.370 nan 0.000 0.499 193 L N 0.493 121.707 121.223 -0.015 0.000 2.465 193 L HA -0.003 4.337 4.340 0.000 0.000 0.224 193 L C 1.120 177.978 176.870 -0.020 0.000 1.145 193 L CA 0.340 55.165 54.840 -0.026 0.000 0.834 193 L CB -0.167 41.874 42.059 -0.029 0.000 0.944 193 L HN -0.106 nan 8.230 nan 0.000 0.451 194 E N 0.148 120.342 120.200 -0.010 0.000 2.223 194 E HA 0.284 4.634 4.350 0.000 0.000 0.282 194 E C 0.838 177.436 176.600 -0.005 0.000 1.046 194 E CA 0.579 56.975 56.400 -0.007 0.000 0.857 194 E CB 0.579 30.277 29.700 -0.003 0.000 1.055 194 E HN 0.253 nan 8.360 nan 0.000 0.409 195 G N 2.801 111.598 108.800 -0.005 0.000 2.179 195 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 195 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 195 G C 0.029 174.928 174.900 -0.003 0.000 0.990 195 G CA -0.037 45.062 45.100 -0.002 0.000 0.646 195 G HN 0.494 nan 8.290 nan 0.000 0.517 196 V N 2.130 122.037 119.914 -0.010 0.000 2.432 196 V HA 0.391 4.511 4.120 0.000 0.000 0.271 196 V C 0.219 176.306 176.094 -0.011 0.000 1.046 196 V CA -0.483 61.807 62.300 -0.016 0.000 0.945 196 V CB 1.641 33.443 31.823 -0.035 0.000 0.992 196 V HN 0.334 nan 8.190 nan 0.000 0.471 197 D N 4.528 124.930 120.400 0.004 0.000 2.374 197 D HA 0.146 4.786 4.640 0.000 0.000 0.240 197 D C 1.320 177.638 176.300 0.030 0.000 1.229 197 D CA 0.267 54.280 54.000 0.021 0.000 0.895 197 D CB 1.549 42.371 40.800 0.037 0.000 1.046 197 D HN 0.637 nan 8.370 nan 0.000 0.498 198 G N 3.511 112.318 108.800 0.011 0.000 2.535 198 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 198 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 198 G C 1.129 176.105 174.900 0.127 0.000 1.122 198 G CA 0.205 45.306 45.100 0.001 0.000 0.769 198 G HN 0.447 nan 8.290 nan 0.000 0.549 199 D N -0.234 120.249 120.400 0.138 0.000 2.137 199 D HA -0.011 4.629 4.640 0.000 0.000 0.202 199 D C 2.389 178.844 176.300 0.258 0.000 0.970 199 D CA 1.066 55.170 54.000 0.174 0.000 0.837 199 D CB -0.082 40.767 40.800 0.081 0.000 0.981 199 D HN 0.174 nan 8.370 nan 0.000 0.475 200 T N 0.245 114.923 114.554 0.208 0.000 3.040 200 T HA 0.081 4.431 4.350 0.000 0.000 0.252 200 T C 0.307 175.213 174.700 0.342 0.000 1.064 200 T CA 0.300 62.520 62.100 0.199 0.000 1.110 200 T CB 0.663 69.589 68.868 0.097 0.000 0.921 200 T HN 0.104 nan 8.240 nan 0.000 0.480 201 E N 0.260 120.615 120.200 0.258 0.000 2.288 201 E HA 0.722 5.072 4.350 0.000 0.000 0.268 201 E C -1.104 175.361 176.600 -0.226 0.000 0.885 201 E CA -0.914 55.564 56.400 0.129 0.000 0.767 201 E CB 2.279 32.001 29.700 0.036 0.000 1.220 201 E HN 0.182 nan 8.360 nan 0.000 0.427 202 A N 1.550 124.137 122.820 -0.387 0.000 2.354 202 A HA 0.678 4.998 4.320 0.000 0.000 0.321 202 A C -1.012 176.393 177.584 -0.298 0.000 1.125 202 A CA -0.679 50.977 52.037 -0.633 0.000 0.799 202 A CB 1.695 20.147 19.000 -0.913 0.000 1.293 202 A HN 0.367 nan 8.150 nan 0.000 0.452 203 V N 1.002 120.759 119.914 -0.262 0.000 2.667 203 V HA 0.677 4.797 4.120 0.000 0.000 0.308 203 V C -0.124 175.883 176.094 -0.145 0.000 1.048 203 V CA -0.741 61.458 62.300 -0.167 0.000 0.928 203 V CB 1.719 33.457 31.823 -0.140 0.000 1.004 203 V HN 0.922 nan 8.190 nan 0.000 0.444 204 R N 5.519 125.951 120.500 -0.114 0.000 2.371 204 R HA 0.526 4.866 4.340 0.000 0.000 0.312 204 R C -0.933 175.305 176.300 -0.103 0.000 0.980 204 R CA -0.565 55.481 56.100 -0.089 0.000 0.867 204 R CB 0.952 31.218 30.300 -0.057 0.000 1.163 204 R HN 0.726 nan 8.270 nan 0.000 0.492 205 I N 4.274 124.793 120.570 -0.085 0.000 2.517 205 I HA 0.103 4.273 4.170 0.000 0.000 0.285 205 I C 0.957 177.029 176.117 -0.074 0.000 1.106 205 I CA -0.106 61.141 61.300 -0.087 0.000 1.402 205 I CB 1.126 39.096 38.000 -0.050 0.000 1.399 205 I HN 0.721 nan 8.210 nan 0.000 0.535 206 A N 4.934 127.683 122.820 -0.119 0.000 2.587 206 A HA 0.008 4.328 4.320 0.000 0.000 0.233 206 A C 1.518 179.110 177.584 0.013 0.000 1.049 206 A CA 0.505 52.512 52.037 -0.049 0.000 0.754 206 A CB 0.186 19.192 19.000 0.010 0.000 0.977 206 A HN 0.936 nan 8.150 nan 0.000 0.509 207 S N 1.664 117.380 115.700 0.027 0.000 2.423 207 S HA -0.156 4.314 4.470 0.000 0.000 0.231 207 S C 1.563 176.185 174.600 0.037 0.000 1.014 207 S CA 1.424 59.641 58.200 0.029 0.000 0.965 207 S CB -0.260 62.957 63.200 0.028 0.000 0.785 207 S HN 0.743 nan 8.310 nan 0.000 0.495 208 K N 0.935 121.367 120.400 0.053 0.000 2.097 208 K HA 0.060 4.380 4.320 0.000 0.000 0.206 208 K C 0.296 176.925 176.600 0.048 0.000 1.049 208 K CA 0.698 57.016 56.287 0.051 0.000 0.933 208 K CB -0.566 31.972 32.500 0.062 0.000 0.717 208 K HN 0.289 nan 8.250 nan 0.000 0.442 209 V N 2.096 122.046 119.914 0.059 0.000 2.644 209 V HA -0.060 4.061 4.120 0.000 0.000 0.305 209 V C 1.078 177.190 176.094 0.029 0.000 1.053 209 V CA 0.151 62.480 62.300 0.047 0.000 1.186 209 V CB 0.385 32.235 31.823 0.045 0.000 0.895 209 V HN 0.309 nan 8.190 nan 0.000 0.490 210 G N 2.947 111.762 108.800 0.024 0.000 2.599 210 G HA2 0.440 4.400 3.960 0.000 0.000 0.264 210 G HA3 0.440 4.400 3.960 0.000 0.000 0.264 210 G C 1.037 175.946 174.900 0.015 0.000 1.200 210 G CA -0.097 45.014 45.100 0.018 0.000 0.896 210 G HN 1.072 nan 8.290 nan 0.000 0.536 211 A N 0.337 123.165 122.820 0.013 0.000 1.978 211 A HA -0.119 4.201 4.320 0.000 0.000 0.220 211 A C 2.311 179.900 177.584 0.008 0.000 1.170 211 A CA 1.912 53.956 52.037 0.012 0.000 0.636 211 A CB -0.394 18.613 19.000 0.013 0.000 0.810 211 A HN 0.687 nan 8.150 nan 0.000 0.448 212 R N -0.360 120.144 120.500 0.007 0.000 2.075 212 R HA -0.128 4.212 4.340 0.000 0.000 0.232 212 R C 2.219 178.521 176.300 0.004 0.000 1.126 212 R CA 1.909 58.012 56.100 0.005 0.000 0.963 212 R CB -0.231 30.073 30.300 0.005 0.000 0.858 212 R HN 0.513 nan 8.270 nan 0.000 0.435 213 K N -0.066 120.338 120.400 0.007 0.000 2.167 213 K HA -0.042 4.278 4.320 0.000 0.000 0.203 213 K C 2.177 178.778 176.600 0.003 0.000 1.052 213 K CA 0.656 56.947 56.287 0.007 0.000 0.956 213 K CB 0.139 32.648 32.500 0.014 0.000 0.735 213 K HN 0.107 nan 8.250 nan 0.000 0.451 214 R N 0.722 121.224 120.500 0.003 0.000 2.080 214 R HA -0.187 4.153 4.340 0.000 0.000 0.236 214 R C 2.248 178.541 176.300 -0.010 0.000 1.137 214 R CA 1.981 58.079 56.100 -0.003 0.000 0.943 214 R CB -0.277 30.023 30.300 0.001 0.000 0.846 214 R HN 0.341 nan 8.270 nan 0.000 0.431 215 E N 0.681 120.876 120.200 -0.008 0.000 2.114 215 E HA -0.268 4.082 4.350 0.000 0.000 0.199 215 E C 2.015 178.606 176.600 -0.015 0.000 1.008 215 E CA 1.537 57.930 56.400 -0.012 0.000 0.810 215 E CB 0.089 29.785 29.700 -0.008 0.000 0.739 215 E HN 0.271 nan 8.360 nan 0.000 0.456 216 R N -0.072 120.421 120.500 -0.011 0.000 2.075 216 R HA -0.045 4.295 4.340 0.000 0.000 0.232 216 R C 2.562 178.852 176.300 -0.017 0.000 1.126 216 R CA 1.393 57.486 56.100 -0.012 0.000 0.963 216 R CB -0.229 30.067 30.300 -0.007 0.000 0.858 216 R HN 0.288 nan 8.270 nan 0.000 0.435 217 I N 0.889 121.449 120.570 -0.017 0.000 2.226 217 I HA -0.262 3.908 4.170 0.000 0.000 0.245 217 I C 2.025 178.121 176.117 -0.035 0.000 1.100 217 I CA 1.477 62.763 61.300 -0.024 0.000 1.374 217 I CB -0.279 37.707 38.000 -0.023 0.000 1.057 217 I HN 0.252 nan 8.210 nan 0.000 0.413 218 E N 0.658 120.836 120.200 -0.036 0.000 2.106 218 E HA -0.250 4.100 4.350 0.000 0.000 0.192 218 E C 2.036 178.608 176.600 -0.047 0.000 0.984 218 E CA 1.438 57.809 56.400 -0.047 0.000 0.806 218 E CB -0.037 29.635 29.700 -0.048 0.000 0.750 218 E HN 0.640 nan 8.360 nan 0.000 0.458 219 E N 0.865 121.043 120.200 -0.037 0.000 2.158 219 E HA -0.159 4.191 4.350 0.000 0.000 0.191 219 E C 1.754 178.334 176.600 -0.032 0.000 0.982 219 E CA 0.836 57.215 56.400 -0.034 0.000 0.823 219 E CB -0.054 29.630 29.700 -0.027 0.000 0.766 219 E HN 0.149 nan 8.360 nan 0.000 0.468 220 E N 0.202 120.384 120.200 -0.030 0.000 2.371 220 E HA 0.032 4.382 4.350 0.000 0.000 0.194 220 E C 1.819 178.398 176.600 -0.035 0.000 1.012 220 E CA 0.563 56.946 56.400 -0.028 0.000 0.860 220 E CB 0.127 29.814 29.700 -0.022 0.000 0.811 220 E HN 0.416 nan 8.360 nan 0.000 0.502 221 A N 1.108 123.901 122.820 -0.044 0.000 1.874 221 A HA -0.191 4.129 4.320 0.000 0.000 0.214 221 A C 1.996 179.545 177.584 -0.059 0.000 1.189 221 A CA 1.416 53.418 52.037 -0.057 0.000 0.615 221 A CB -0.396 18.561 19.000 -0.071 0.000 0.830 221 A HN 0.315 nan 8.150 nan 0.000 0.443 222 E N -0.017 120.149 120.200 -0.057 0.000 2.110 222 E HA -0.241 4.109 4.350 0.000 0.000 0.193 222 E C 0.978 177.553 176.600 -0.040 0.000 0.988 222 E CA 1.475 57.843 56.400 -0.054 0.000 0.804 222 E CB -0.201 29.468 29.700 -0.052 0.000 0.745 222 E HN 0.505 nan 8.360 nan 0.000 0.458 223 D N -0.271 120.108 120.400 -0.034 0.000 2.312 223 D HA -0.052 4.588 4.640 0.000 0.000 0.211 223 D C 0.983 177.269 176.300 -0.024 0.000 0.964 223 D CA 0.975 54.959 54.000 -0.026 0.000 0.877 223 D CB 0.291 41.078 40.800 -0.022 0.000 0.924 223 D HN 0.292 nan 8.370 nan 0.000 0.515 224 A N -0.280 122.522 122.820 -0.029 0.000 2.423 224 A HA 0.456 4.776 4.320 0.000 0.000 0.246 224 A C 1.556 179.123 177.584 -0.029 0.000 1.278 224 A CA 0.557 52.578 52.037 -0.027 0.000 0.903 224 A CB -0.006 18.976 19.000 -0.030 0.000 0.997 224 A HN 0.133 nan 8.150 nan 0.000 0.510 225 G N -0.095 108.686 108.800 -0.031 0.000 2.225 225 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 225 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 225 G C 0.021 174.892 174.900 -0.049 0.000 1.024 225 G CA 0.699 45.782 45.100 -0.028 0.000 0.784 225 G HN 0.550 nan 8.290 nan 0.000 0.507 226 I N -0.259 120.263 120.570 -0.078 0.000 2.377 226 I HA 0.410 4.580 4.170 0.000 0.000 0.293 226 I C 0.827 176.841 176.117 -0.172 0.000 0.987 226 I CA -1.039 60.179 61.300 -0.136 0.000 1.185 226 I CB 1.556 39.481 38.000 -0.125 0.000 1.341 226 I HN 0.164 nan 8.210 nan 0.000 0.455 227 R N 4.952 125.285 120.500 -0.278 0.000 2.490 227 R HA 0.526 4.866 4.340 0.000 0.000 0.278 227 R C -1.362 174.779 176.300 -0.265 0.000 1.069 227 R CA -0.390 55.545 56.100 -0.274 0.000 1.080 227 R CB 1.286 31.358 30.300 -0.381 0.000 1.030 227 R HN 0.467 nan 8.270 nan 0.000 0.491 228 V N 7.172 126.974 119.914 -0.187 0.000 2.313 228 V HA 0.113 4.233 4.120 0.000 0.000 0.278 228 V C 1.264 177.278 176.094 -0.134 0.000 1.017 228 V CA -0.426 61.781 62.300 -0.154 0.000 0.823 228 V CB 1.393 33.149 31.823 -0.111 0.000 1.010 228 V HN 0.880 nan 8.190 nan 0.000 0.443 229 L N 3.473 124.605 121.223 -0.151 0.000 2.127 229 L HA -0.095 4.245 4.340 0.000 0.000 0.211 229 L C 1.162 178.022 176.870 -0.017 0.000 1.089 229 L CA 1.197 55.970 54.840 -0.112 0.000 0.757 229 L CB -0.197 41.776 42.059 -0.144 0.000 0.899 229 L HN 0.861 nan 8.230 nan 0.000 0.434 230 N N -0.245 118.448 118.700 -0.013 0.000 2.976 230 N HA 0.280 5.020 4.740 0.000 0.000 0.255 230 N C -2.791 172.736 175.510 0.027 0.000 1.312 230 N CA -1.529 51.541 53.050 0.035 0.000 0.897 230 N CB 0.349 38.854 38.487 0.031 0.000 1.184 230 N HN 0.035 nan 8.380 nan 0.000 0.497 231 P HA 0.228 nan 4.420 nan 0.000 0.278 231 P C -0.348 176.968 177.300 0.027 0.000 1.258 231 P CA -0.067 63.011 63.100 -0.036 0.000 0.811 231 P CB 1.014 32.622 31.700 -0.152 0.000 1.063 232 T N 1.239 115.775 114.554 -0.030 0.000 2.882 232 T HA 0.311 4.661 4.350 0.000 0.000 0.287 232 T C -0.596 174.082 174.700 -0.036 0.000 0.992 232 T CA 0.236 62.364 62.100 0.045 0.000 1.076 232 T CB -0.055 68.822 68.868 0.016 0.000 0.961 232 T HN 0.166 nan 8.240 nan 0.000 0.490 233 Y N 2.089 122.387 120.300 -0.003 0.000 2.385 233 Y HA 0.473 5.023 4.550 0.000 0.000 0.341 233 Y C 0.206 176.105 175.900 -0.001 0.000 0.965 233 Y CA -0.691 57.407 58.100 -0.002 0.000 1.180 233 Y CB 0.691 39.151 38.460 0.001 0.000 1.139 233 Y HN 0.304 nan 8.280 nan 0.000 0.502 234 V N 3.114 123.062 119.914 0.057 0.000 2.850 234 V HA 0.390 4.510 4.120 0.000 0.000 0.315 234 V C -0.580 175.544 176.094 0.049 0.000 1.064 234 V CA -1.284 61.041 62.300 0.042 0.000 0.979 234 V CB 1.874 33.700 31.823 0.004 0.000 1.039 234 V HN 0.549 nan 8.190 nan 0.000 0.452 235 E N 1.793 122.017 120.200 0.040 0.000 2.130 235 E HA 0.559 4.909 4.350 0.000 0.000 0.284 235 E C -0.590 176.023 176.600 0.021 0.000 1.018 235 E CA -0.194 56.227 56.400 0.035 0.000 0.817 235 E CB 1.215 30.934 29.700 0.031 0.000 1.078 235 E HN 0.359 nan 8.360 nan 0.000 0.396 236 V N 0.000 119.925 119.914 0.019 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.010 0.000 1.235 236 V CB 0.000 31.824 31.823 0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556