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 3lev_1_A DATA FIRST_RESID 93 DATA SEQUENCE SDPVRQYLHE IGEVLELDKW AELGAAAKVE EGMEAIKKLS EATGLDQELI DATA SEQUENCE REVVRAKILG TAAIQKIPGL KEKPDPKTVE EVDGKLKSLP KELKRYLHIA DATA SEQUENCE REGEAARQHL IEANLRLVVS IAKKYTGRGL SFLDLIQEGN QGLIRAVEKF DATA SEQUENCE EYKRGFAFST YATWWIRQAI NRAIADQ 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 93 S HA 0.000 nan 4.470 nan 0.000 0.327 93 S C 0.000 174.614 174.600 0.023 0.000 1.055 93 S CA 0.000 58.205 58.200 0.008 0.000 1.107 93 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 94 D N 2.898 123.314 120.400 0.027 0.000 2.658 94 D HA 0.069 4.713 4.640 0.006 0.000 0.230 94 D C -1.433 174.905 176.300 0.063 0.000 1.118 94 D CA -0.894 53.130 54.000 0.040 0.000 0.848 94 D CB 0.760 41.583 40.800 0.038 0.000 1.160 94 D HN 0.099 nan 8.370 nan 0.000 0.497 95 P HA -0.144 nan 4.420 nan 0.000 0.224 95 P C 1.372 178.768 177.300 0.159 0.000 1.142 95 P CA 0.418 63.583 63.100 0.109 0.000 0.778 95 P CB 0.239 31.987 31.700 0.081 0.000 0.764 96 V N -0.609 119.389 119.914 0.141 0.000 2.688 96 V HA -0.213 3.910 4.120 0.006 0.000 0.256 96 V C 2.446 178.649 176.094 0.183 0.000 1.084 96 V CA 1.862 64.275 62.300 0.188 0.000 1.103 96 V CB -0.896 31.007 31.823 0.133 0.000 0.688 96 V HN 0.173 nan 8.190 nan 0.000 0.480 97 R N -1.570 119.013 120.500 0.139 0.000 2.257 97 R HA 0.049 4.392 4.340 0.006 0.000 0.195 97 R C 2.284 178.667 176.300 0.140 0.000 0.921 97 R CA -0.011 56.165 56.100 0.127 0.000 1.069 97 R CB 0.121 30.461 30.300 0.067 0.000 1.115 97 R HN 0.372 nan 8.270 nan 0.000 0.571 98 Q N -0.084 119.790 119.800 0.122 0.000 2.020 98 Q HA -0.226 4.118 4.340 0.006 0.000 0.202 98 Q C 1.720 177.820 176.000 0.166 0.000 0.982 98 Q CA 1.775 57.646 55.803 0.113 0.000 0.838 98 Q CB -0.608 28.187 28.738 0.094 0.000 0.899 98 Q HN 0.369 nan 8.270 nan 0.000 0.423 99 Y N 1.515 121.862 120.300 0.079 0.000 2.070 99 Y HA -0.179 4.372 4.550 0.001 0.000 0.279 99 Y C 2.276 178.233 175.900 0.095 0.000 1.134 99 Y CA 1.419 59.563 58.100 0.074 0.000 1.113 99 Y CB -0.474 38.020 38.460 0.058 0.000 0.981 99 Y HN -0.018 nan 8.280 nan 0.000 0.487 100 L N -0.334 121.058 121.223 0.281 0.000 2.137 100 L HA -0.324 4.019 4.340 0.006 0.000 0.213 100 L C 2.392 179.299 176.870 0.061 0.000 1.085 100 L CA 2.032 56.979 54.840 0.179 0.000 0.760 100 L CB -0.882 41.331 42.059 0.256 0.000 0.893 100 L HN 0.425 nan 8.230 nan 0.000 0.434 101 H N 0.053 119.124 119.070 0.003 0.000 2.363 101 H HA -0.119 4.441 4.556 0.006 0.000 0.301 101 H C 2.212 177.503 175.328 -0.062 0.000 1.074 101 H CA 1.584 57.622 56.048 -0.016 0.000 1.354 101 H CB 0.257 30.020 29.762 0.003 0.000 1.397 101 H HN 0.288 nan 8.280 nan 0.000 0.516 102 E N 0.210 120.403 120.200 -0.011 0.000 2.031 102 E HA -0.162 4.191 4.350 0.006 0.000 0.193 102 E C 2.347 178.837 176.600 -0.183 0.000 0.994 102 E CA 1.641 57.981 56.400 -0.099 0.000 0.800 102 E CB -0.118 29.497 29.700 -0.142 0.000 0.752 102 E HN 0.728 nan 8.360 nan 0.000 0.447 103 I N -1.909 118.493 120.570 -0.281 0.000 2.439 103 I HA 0.037 4.210 4.170 0.006 0.000 0.251 103 I C 2.158 178.191 176.117 -0.141 0.000 1.139 103 I CA 1.353 62.510 61.300 -0.239 0.000 1.438 103 I CB -0.518 37.289 38.000 -0.322 0.000 1.085 103 I HN -0.068 nan 8.210 nan 0.000 0.427 104 G N 1.060 109.776 108.800 -0.141 0.000 2.708 104 G HA2 -0.087 3.876 3.960 0.006 0.000 0.210 104 G HA3 -0.087 3.876 3.960 0.006 0.000 0.210 104 G C 1.185 176.000 174.900 -0.142 0.000 1.141 104 G CA 0.295 45.322 45.100 -0.121 0.000 0.788 104 G HN 0.617 nan 8.290 nan 0.000 0.531 105 E N -0.844 119.268 120.200 -0.147 0.000 2.526 105 E HA 0.175 4.528 4.350 0.006 0.000 0.208 105 E C -0.065 176.492 176.600 -0.071 0.000 0.997 105 E CA -0.326 56.004 56.400 -0.117 0.000 0.961 105 E CB 1.287 30.910 29.700 -0.128 0.000 1.030 105 E HN 0.158 nan 8.360 nan 0.000 0.483 106 V N 2.271 122.145 119.914 -0.067 0.000 2.546 106 V HA 0.185 4.309 4.120 0.006 0.000 0.284 106 V C 0.115 176.193 176.094 -0.026 0.000 1.050 106 V CA -0.351 61.926 62.300 -0.039 0.000 0.981 106 V CB 1.135 32.934 31.823 -0.040 0.000 0.990 106 V HN 0.152 nan 8.190 nan 0.000 0.474 107 L N 4.068 125.284 121.223 -0.013 0.000 2.357 107 L HA 0.438 4.782 4.340 0.006 0.000 0.273 107 L C 0.410 177.278 176.870 -0.004 0.000 1.080 107 L CA -0.447 54.387 54.840 -0.010 0.000 0.803 107 L CB 0.913 42.966 42.059 -0.010 0.000 1.174 107 L HN 0.624 nan 8.230 nan 0.000 0.443 108 E N 2.283 122.481 120.200 -0.005 0.000 2.354 108 E HA 0.307 4.661 4.350 0.006 0.000 0.269 108 E C -0.920 175.672 176.600 -0.012 0.000 1.036 108 E CA -0.392 56.007 56.400 -0.002 0.000 0.876 108 E CB 0.970 30.669 29.700 -0.001 0.000 1.009 108 E HN 0.338 nan 8.360 nan 0.000 0.416 109 L N 2.572 123.785 121.223 -0.017 0.000 2.349 109 L HA 0.124 4.467 4.340 0.006 0.000 0.275 109 L C 0.506 177.347 176.870 -0.047 0.000 1.115 109 L CA -0.510 54.309 54.840 -0.035 0.000 0.820 109 L CB 0.466 42.494 42.059 -0.051 0.000 1.135 109 L HN 0.597 nan 8.230 nan 0.000 0.445 110 D N 1.739 122.112 120.400 -0.045 0.000 2.406 110 D HA -0.101 4.543 4.640 0.006 0.000 0.234 110 D C 1.129 177.345 176.300 -0.140 0.000 1.196 110 D CA 0.312 54.275 54.000 -0.062 0.000 0.881 110 D CB 0.818 41.615 40.800 -0.004 0.000 1.205 110 D HN 0.453 nan 8.370 nan 0.000 0.453 111 K N 1.466 121.693 120.400 -0.287 0.000 2.074 111 K HA -0.188 4.135 4.320 0.006 0.000 0.209 111 K C 1.560 177.819 176.600 -0.567 0.000 1.048 111 K CA 1.684 57.638 56.287 -0.555 0.000 0.926 111 K CB -0.140 31.788 32.500 -0.953 0.000 0.713 111 K HN 0.656 nan 8.250 nan 0.000 0.444 112 W N -0.491 120.809 121.300 -0.001 0.000 2.863 112 W HA 0.229 4.892 4.660 0.006 0.000 0.258 112 W C 2.103 178.595 176.519 -0.045 0.000 1.298 112 W CA 0.025 57.360 57.345 -0.016 0.000 1.451 112 W CB 0.090 29.541 29.460 -0.016 0.000 1.107 112 W HN 0.106 nan 8.180 nan 0.000 0.641 113 A N 0.679 123.555 122.820 0.093 0.000 1.968 113 A HA -0.151 4.173 4.320 0.006 0.000 0.217 113 A C 1.822 179.376 177.584 -0.050 0.000 1.169 113 A CA 1.408 53.453 52.037 0.012 0.000 0.638 113 A CB -0.454 18.537 19.000 -0.016 0.000 0.812 113 A HN 0.305 nan 8.150 nan 0.000 0.446 114 E N -0.520 119.633 120.200 -0.078 0.000 2.015 114 E HA -0.151 4.202 4.350 0.006 0.000 0.191 114 E C 2.013 178.522 176.600 -0.152 0.000 0.991 114 E CA 1.151 57.462 56.400 -0.148 0.000 0.802 114 E CB -0.283 29.331 29.700 -0.145 0.000 0.759 114 E HN 0.587 nan 8.360 nan 0.000 0.447 115 L N 0.568 121.762 121.223 -0.048 0.000 2.189 115 L HA -0.139 4.205 4.340 0.006 0.000 0.214 115 L C 2.114 178.964 176.870 -0.034 0.000 1.097 115 L CA 1.691 56.554 54.840 0.039 0.000 0.764 115 L CB -0.293 41.884 42.059 0.197 0.000 0.900 115 L HN 0.147 nan 8.230 nan 0.000 0.436 116 G N -1.299 107.479 108.800 -0.037 0.000 2.403 116 G HA2 -0.154 3.809 3.960 0.006 0.000 0.216 116 G HA3 -0.154 3.809 3.960 0.006 0.000 0.216 116 G C 1.561 176.393 174.900 -0.114 0.000 1.154 116 G CA 0.552 45.603 45.100 -0.082 0.000 0.784 116 G HN 0.555 nan 8.290 nan 0.000 0.538 117 A N 1.176 123.921 122.820 -0.125 0.000 1.898 117 A HA 0.433 4.757 4.320 0.006 0.000 0.214 117 A C 2.766 180.262 177.584 -0.148 0.000 1.183 117 A CA 1.824 53.779 52.037 -0.136 0.000 0.622 117 A CB -0.720 18.187 19.000 -0.154 0.000 0.824 117 A HN 0.683 nan 8.150 nan 0.000 0.444 118 A N -0.119 122.580 122.820 -0.203 0.000 2.024 118 A HA 0.154 4.477 4.320 0.006 0.000 0.220 118 A C 2.373 179.986 177.584 0.047 0.000 1.164 118 A CA 2.002 53.950 52.037 -0.149 0.000 0.643 118 A CB -0.741 18.098 19.000 -0.268 0.000 0.806 118 A HN 0.969 nan 8.150 nan 0.000 0.451 119 A N -0.563 122.227 122.820 -0.050 0.000 1.930 119 A HA -0.031 4.292 4.320 0.006 0.000 0.215 119 A C 2.064 179.621 177.584 -0.046 0.000 1.176 119 A CA 1.602 53.574 52.037 -0.109 0.000 0.632 119 A CB -0.334 18.371 19.000 -0.491 0.000 0.819 119 A HN 0.484 nan 8.150 nan 0.000 0.445 120 K N -0.220 120.137 120.400 -0.071 0.000 2.283 120 K HA -0.035 4.289 4.320 0.006 0.000 0.202 120 K C 1.624 178.208 176.600 -0.027 0.000 1.048 120 K CA 1.074 57.328 56.287 -0.054 0.000 0.948 120 K CB -0.139 32.320 32.500 -0.069 0.000 0.742 120 K HN 0.258 nan 8.250 nan 0.000 0.458 121 V N 0.948 120.854 119.914 -0.013 0.000 2.379 121 V HA -0.178 3.945 4.120 0.006 0.000 0.245 121 V C 2.162 178.277 176.094 0.035 0.000 1.044 121 V CA 1.926 64.230 62.300 0.006 0.000 1.036 121 V CB -0.288 31.538 31.823 0.005 0.000 0.664 121 V HN 0.382 nan 8.190 nan 0.000 0.453 122 E N 0.669 120.908 120.200 0.066 0.000 2.204 122 E HA -0.205 4.149 4.350 0.006 0.000 0.194 122 E C 2.033 178.668 176.600 0.059 0.000 0.989 122 E CA 1.419 57.867 56.400 0.081 0.000 0.824 122 E CB -0.175 29.608 29.700 0.138 0.000 0.756 122 E HN 0.681 nan 8.360 nan 0.000 0.477 123 E N -0.948 119.275 120.200 0.038 0.000 2.152 123 E HA -0.016 4.338 4.350 0.006 0.000 0.192 123 E C 1.587 178.192 176.600 0.007 0.000 0.983 123 E CA 0.840 57.250 56.400 0.016 0.000 0.818 123 E CB -0.079 29.615 29.700 -0.011 0.000 0.758 123 E HN 0.343 nan 8.360 nan 0.000 0.467 124 G N 0.387 109.189 108.800 0.004 0.000 3.181 124 G HA2 -0.013 3.951 3.960 0.006 0.000 0.219 124 G HA3 -0.013 3.951 3.960 0.006 0.000 0.219 124 G C 1.093 176.008 174.900 0.024 0.000 1.182 124 G CA -0.207 44.896 45.100 0.005 0.000 0.791 124 G HN 0.090 nan 8.290 nan 0.000 0.537 125 M N -0.970 118.650 119.600 0.034 0.000 2.304 125 M HA 0.364 4.848 4.480 0.006 0.000 0.281 125 M C 1.718 178.046 176.300 0.048 0.000 1.014 125 M CA 0.294 55.618 55.300 0.040 0.000 1.054 125 M CB 0.908 33.533 32.600 0.042 0.000 1.551 125 M HN 0.137 nan 8.290 nan 0.000 0.548 126 E N 0.195 120.427 120.200 0.054 0.000 2.364 126 E HA 0.234 4.588 4.350 0.006 0.000 0.196 126 E C 1.492 178.151 176.600 0.099 0.000 0.990 126 E CA 0.948 57.387 56.400 0.066 0.000 0.886 126 E CB 0.273 30.010 29.700 0.061 0.000 0.866 126 E HN 0.476 nan 8.360 nan 0.000 0.493 127 A N 0.212 123.094 122.820 0.103 0.000 2.169 127 A HA 0.095 4.418 4.320 0.006 0.000 0.212 127 A C 1.865 179.534 177.584 0.141 0.000 1.153 127 A CA 0.359 52.503 52.037 0.178 0.000 0.756 127 A CB -0.313 18.763 19.000 0.126 0.000 0.813 127 A HN 0.290 nan 8.150 nan 0.000 0.471 128 I N -0.870 119.752 120.570 0.085 0.000 2.716 128 I HA -0.103 4.070 4.170 0.006 0.000 0.259 128 I C 2.361 178.509 176.117 0.050 0.000 1.172 128 I CA 0.866 62.202 61.300 0.061 0.000 1.478 128 I CB -0.104 37.922 38.000 0.044 0.000 1.104 128 I HN 0.335 nan 8.210 nan 0.000 0.439 129 K N 1.401 121.834 120.400 0.055 0.000 2.148 129 K HA -0.154 4.169 4.320 0.006 0.000 0.204 129 K C 1.920 178.540 176.600 0.032 0.000 1.050 129 K CA 1.093 57.405 56.287 0.041 0.000 0.942 129 K CB 0.249 32.775 32.500 0.043 0.000 0.724 129 K HN 0.098 nan 8.250 nan 0.000 0.446 130 K N 0.687 121.116 120.400 0.049 0.000 2.137 130 K HA -0.003 4.321 4.320 0.006 0.000 0.202 130 K C 2.014 178.592 176.600 -0.036 0.000 1.052 130 K CA 0.730 57.014 56.287 -0.005 0.000 0.961 130 K CB -0.118 32.380 32.500 -0.003 0.000 0.741 130 K HN 0.218 nan 8.250 nan 0.000 0.452 131 L N 1.185 122.415 121.223 0.012 0.000 2.599 131 L HA 0.030 4.374 4.340 0.006 0.000 0.230 131 L C 2.257 179.130 176.870 0.004 0.000 1.141 131 L CA 0.358 55.202 54.840 0.006 0.000 0.877 131 L CB -0.092 41.995 42.059 0.047 0.000 1.009 131 L HN 0.123 nan 8.230 nan 0.000 0.447 132 S N -0.490 115.214 115.700 0.006 0.000 2.506 132 S HA 0.028 4.501 4.470 0.006 0.000 0.230 132 S C 1.142 175.741 174.600 -0.003 0.000 1.066 132 S CA -0.025 58.178 58.200 0.006 0.000 0.940 132 S CB 0.268 63.476 63.200 0.013 0.000 0.818 132 S HN 0.249 nan 8.310 nan 0.000 0.518 133 E N 1.764 121.959 120.200 -0.008 0.000 2.392 133 E HA 0.516 4.869 4.350 0.006 0.000 0.307 133 E C 0.360 176.944 176.600 -0.027 0.000 1.505 133 E CA 0.337 56.729 56.400 -0.013 0.000 1.716 133 E CB 0.370 30.064 29.700 -0.011 0.000 1.450 133 E HN 0.521 nan 8.360 nan 0.000 0.484 134 A N -0.052 122.752 122.820 -0.026 0.000 1.459 134 A HA -0.042 4.282 4.320 0.006 0.000 0.204 134 A C 1.721 179.291 177.584 -0.023 0.000 1.955 134 A CA 0.386 52.402 52.037 -0.034 0.000 1.576 134 A CB -0.010 18.956 19.000 -0.057 0.000 1.510 134 A HN 0.255 nan 8.150 nan 0.000 0.301 135 T N 0.047 114.591 114.554 -0.017 0.000 3.067 135 T HA 0.402 4.756 4.350 0.006 0.000 0.261 135 T C 0.825 175.522 174.700 -0.006 0.000 1.110 135 T CA 2.052 64.146 62.100 -0.009 0.000 1.113 135 T CB -0.287 68.579 68.868 -0.003 0.000 0.917 135 T HN 2.171 nan 8.240 nan 0.000 0.499 136 G N 0.956 109.753 108.800 -0.006 0.000 3.305 136 G HA2 0.209 4.172 3.960 0.006 0.000 0.649 136 G HA3 0.209 4.172 3.960 0.006 0.000 0.649 136 G C -0.633 174.267 174.900 0.000 0.000 1.255 136 G CA -0.655 44.443 45.100 -0.003 0.000 1.137 136 G HN 0.601 nan 8.290 nan 0.000 0.535 137 L N -0.523 120.701 121.223 0.000 0.000 0.649 137 L HA -0.215 4.128 4.340 0.006 0.000 0.356 137 L C 0.969 177.843 176.870 0.006 0.000 1.024 137 L CA 0.722 55.564 54.840 0.003 0.000 1.223 137 L CB -0.243 41.818 42.059 0.004 0.000 0.103 137 L HN 0.865 nan 8.230 nan 0.000 0.101 138 D N -0.719 119.686 120.400 0.008 0.000 2.273 138 D HA 0.058 4.702 4.640 0.006 0.000 0.247 138 D C 0.930 177.238 176.300 0.013 0.000 1.313 138 D CA 0.480 54.487 54.000 0.011 0.000 0.974 138 D CB 0.423 41.231 40.800 0.013 0.000 1.157 138 D HN 0.449 nan 8.370 nan 0.000 0.533 139 Q N -0.520 119.290 119.800 0.016 0.000 2.107 139 Q HA -0.066 4.277 4.340 0.006 0.000 0.195 139 Q C 1.627 177.638 176.000 0.018 0.000 0.964 139 Q CA 0.487 56.301 55.803 0.019 0.000 0.833 139 Q CB -0.081 28.671 28.738 0.023 0.000 0.910 139 Q HN 0.373 nan 8.270 nan 0.000 0.465 140 E N 1.461 121.672 120.200 0.018 0.000 2.208 140 E HA -0.245 4.109 4.350 0.006 0.000 0.202 140 E C 1.693 178.302 176.600 0.015 0.000 1.014 140 E CA 0.895 57.305 56.400 0.017 0.000 0.819 140 E CB -0.290 29.420 29.700 0.017 0.000 0.735 140 E HN 0.233 nan 8.360 nan 0.000 0.469 141 L N 0.124 121.355 121.223 0.014 0.000 1.989 141 L HA -0.182 4.161 4.340 0.006 0.000 0.211 141 L C 2.109 178.987 176.870 0.013 0.000 1.071 141 L CA 1.819 56.666 54.840 0.012 0.000 0.749 141 L CB -0.692 41.373 42.059 0.011 0.000 0.890 141 L HN 0.215 nan 8.230 nan 0.000 0.431 142 I N -0.365 120.214 120.570 0.015 0.000 2.208 142 I HA -0.297 3.876 4.170 0.006 0.000 0.245 142 I C 2.726 178.853 176.117 0.016 0.000 1.097 142 I CA 1.515 62.825 61.300 0.017 0.000 1.363 142 I CB -1.293 36.719 38.000 0.020 0.000 1.051 142 I HN 0.436 nan 8.210 nan 0.000 0.413 143 R N 1.026 121.536 120.500 0.017 0.000 2.081 143 R HA -0.184 4.159 4.340 0.006 0.000 0.235 143 R C 2.197 178.503 176.300 0.011 0.000 1.131 143 R CA 1.613 57.722 56.100 0.015 0.000 0.960 143 R CB 0.001 30.312 30.300 0.018 0.000 0.856 143 R HN 0.437 nan 8.270 nan 0.000 0.436 144 E N -0.550 119.656 120.200 0.011 0.000 2.150 144 E HA -0.134 4.219 4.350 0.006 0.000 0.193 144 E C 1.976 178.579 176.600 0.006 0.000 0.985 144 E CA 1.214 57.619 56.400 0.008 0.000 0.814 144 E CB 0.137 29.843 29.700 0.009 0.000 0.752 144 E HN 0.152 nan 8.360 nan 0.000 0.466 145 V N 0.964 120.883 119.914 0.008 0.000 2.270 145 V HA -0.232 3.892 4.120 0.006 0.000 0.245 145 V C 2.351 178.448 176.094 0.006 0.000 1.043 145 V CA 1.425 63.730 62.300 0.008 0.000 1.014 145 V CB -0.402 31.427 31.823 0.010 0.000 0.645 145 V HN 0.132 nan 8.190 nan 0.000 0.447 146 V N 0.350 120.268 119.914 0.007 0.000 2.392 146 V HA -0.292 3.831 4.120 0.006 0.000 0.249 146 V C 2.534 178.626 176.094 -0.003 0.000 1.059 146 V CA 2.406 64.709 62.300 0.004 0.000 1.051 146 V CB -0.953 30.874 31.823 0.006 0.000 0.658 146 V HN 0.540 nan 8.190 nan 0.000 0.455 147 R N 0.511 121.009 120.500 -0.003 0.000 2.120 147 R HA -0.124 4.220 4.340 0.006 0.000 0.234 147 R C 2.183 178.477 176.300 -0.011 0.000 1.123 147 R CA 1.580 57.675 56.100 -0.009 0.000 0.975 147 R CB -0.371 29.927 30.300 -0.004 0.000 0.866 147 R HN 0.480 nan 8.270 nan 0.000 0.446 148 A N 0.971 123.788 122.820 -0.005 0.000 1.930 148 A HA -0.048 4.276 4.320 0.006 0.000 0.215 148 A C 1.876 179.456 177.584 -0.006 0.000 1.176 148 A CA 0.898 52.933 52.037 -0.005 0.000 0.632 148 A CB -0.258 18.742 19.000 -0.000 0.000 0.819 148 A HN 0.157 nan 8.150 nan 0.000 0.445 149 K N -0.040 120.358 120.400 -0.004 0.000 2.009 149 K HA -0.120 4.204 4.320 0.006 0.000 0.210 149 K C 1.845 178.440 176.600 -0.010 0.000 1.049 149 K CA 1.367 57.652 56.287 -0.003 0.000 0.929 149 K CB -0.464 32.037 32.500 0.002 0.000 0.714 149 K HN 0.442 nan 8.250 nan 0.000 0.440 150 I N 1.020 121.580 120.570 -0.017 0.000 2.315 150 I HA -0.196 3.978 4.170 0.006 0.000 0.248 150 I C 2.398 178.490 176.117 -0.041 0.000 1.117 150 I CA 0.749 62.031 61.300 -0.031 0.000 1.404 150 I CB -0.899 37.077 38.000 -0.040 0.000 1.071 150 I HN 0.116 nan 8.210 nan 0.000 0.419 151 L N 0.945 122.147 121.223 -0.034 0.000 2.456 151 L HA -0.039 4.304 4.340 0.006 0.000 0.224 151 L C 2.283 179.138 176.870 -0.026 0.000 1.148 151 L CA 0.806 55.626 54.840 -0.035 0.000 0.825 151 L CB -0.406 41.639 42.059 -0.023 0.000 0.937 151 L HN 0.219 nan 8.230 nan 0.000 0.450 152 G N -1.255 107.533 108.800 -0.019 0.000 2.443 152 G HA2 -0.250 3.713 3.960 0.006 0.000 0.219 152 G HA3 -0.250 3.713 3.960 0.006 0.000 0.219 152 G C 1.292 176.184 174.900 -0.013 0.000 1.131 152 G CA 1.094 46.187 45.100 -0.012 0.000 0.775 152 G HN 0.483 nan 8.290 nan 0.000 0.547 153 T N -2.506 112.035 114.554 -0.021 0.000 3.182 153 T HA 0.669 5.023 4.350 0.006 0.000 0.277 153 T C 0.764 175.443 174.700 -0.035 0.000 1.013 153 T CA 0.324 62.413 62.100 -0.019 0.000 0.900 153 T CB 0.556 69.417 68.868 -0.011 0.000 1.098 153 T HN 0.336 nan 8.240 nan 0.000 0.543 154 A N 0.823 123.614 122.820 -0.049 0.000 2.462 154 A HA 0.762 5.085 4.320 0.006 0.000 0.243 154 A C 1.765 179.320 177.584 -0.048 0.000 1.076 154 A CA 0.024 52.018 52.037 -0.072 0.000 0.773 154 A CB -0.010 18.943 19.000 -0.077 0.000 1.010 154 A HN 0.684 nan 8.150 nan 0.000 0.493 155 A N 2.214 125.001 122.820 -0.053 0.000 2.067 155 A HA 0.210 4.534 4.320 0.006 0.000 0.219 155 A C 0.748 178.310 177.584 -0.037 0.000 1.158 155 A CA 0.973 52.989 52.037 -0.035 0.000 0.661 155 A CB -0.229 18.754 19.000 -0.029 0.000 0.801 155 A HN 0.716 nan 8.150 nan 0.000 0.452 156 I N 0.209 120.753 120.570 -0.043 0.000 2.521 156 I HA 0.098 4.272 4.170 0.006 0.000 0.277 156 I C 0.728 176.838 176.117 -0.011 0.000 1.054 156 I CA -0.280 60.999 61.300 -0.034 0.000 1.117 156 I CB 1.608 39.576 38.000 -0.054 0.000 1.217 156 I HN 0.463 nan 8.210 nan 0.000 0.469 157 Q N 5.290 125.091 119.800 0.003 0.000 2.339 157 Q HA 0.050 4.394 4.340 0.006 0.000 0.205 157 Q C 0.290 176.308 176.000 0.031 0.000 0.925 157 Q CA 0.185 55.993 55.803 0.009 0.000 0.898 157 Q CB 0.047 28.788 28.738 0.005 0.000 1.013 157 Q HN 0.578 nan 8.270 nan 0.000 0.504 158 K N 1.155 121.589 120.400 0.056 0.000 2.206 158 K HA 0.434 4.758 4.320 0.006 0.000 0.268 158 K C -1.228 175.450 176.600 0.131 0.000 1.111 158 K CA -0.457 55.878 56.287 0.081 0.000 0.955 158 K CB 0.485 33.040 32.500 0.092 0.000 1.406 158 K HN -0.062 nan 8.250 nan 0.000 0.427 159 I N 4.293 124.917 120.570 0.089 0.000 2.359 159 I HA 0.230 4.404 4.170 0.006 0.000 0.284 159 I C -2.324 173.809 176.117 0.027 0.000 1.018 159 I CA -2.657 58.702 61.300 0.097 0.000 1.173 159 I CB 1.261 39.306 38.000 0.074 0.000 1.326 159 I HN 0.470 nan 8.210 nan 0.000 0.462 160 P HA 0.225 nan 4.420 nan 0.000 0.262 160 P C 0.963 178.225 177.300 -0.063 0.000 1.199 160 P CA 0.546 63.596 63.100 -0.082 0.000 0.763 160 P CB 0.610 32.193 31.700 -0.195 0.000 0.790 161 G N 2.554 111.327 108.800 -0.045 0.000 2.259 161 G HA2 -0.190 3.774 3.960 0.006 0.000 0.217 161 G HA3 -0.190 3.774 3.960 0.006 0.000 0.217 161 G C -0.156 174.735 174.900 -0.015 0.000 1.001 161 G CA -0.570 44.509 45.100 -0.035 0.000 0.627 161 G HN 0.461 nan 8.290 nan 0.000 0.501 162 L N 1.409 122.628 121.223 -0.006 0.000 2.281 162 L HA 0.407 4.751 4.340 0.006 0.000 0.285 162 L C 0.963 177.834 176.870 0.002 0.000 1.074 162 L CA -0.458 54.383 54.840 0.003 0.000 0.817 162 L CB 1.421 43.487 42.059 0.010 0.000 1.168 162 L HN 0.147 nan 8.230 nan 0.000 0.434 163 K N 3.375 123.777 120.400 0.003 0.000 2.278 163 K HA 0.068 4.391 4.320 0.006 0.000 0.237 163 K C -0.226 176.377 176.600 0.004 0.000 1.229 163 K CA -0.452 55.837 56.287 0.002 0.000 1.155 163 K CB -0.021 32.480 32.500 0.003 0.000 1.590 163 K HN 0.392 nan 8.250 nan 0.000 0.290 164 E N 2.373 122.576 120.200 0.004 0.000 2.614 164 E HA -0.109 4.245 4.350 0.006 0.000 0.245 164 E C -0.582 176.021 176.600 0.004 0.000 1.039 164 E CA 0.625 57.028 56.400 0.005 0.000 0.948 164 E CB 0.451 30.155 29.700 0.006 0.000 0.937 164 E HN 0.210 nan 8.360 nan 0.000 0.498 165 K N 6.739 127.142 120.400 0.005 0.000 2.432 165 K HA 0.156 4.479 4.320 0.006 0.000 0.226 165 K C -1.745 174.858 176.600 0.004 0.000 1.057 165 K CA -1.622 54.668 56.287 0.005 0.000 1.034 165 K CB 0.644 33.147 32.500 0.005 0.000 1.561 165 K HN 0.329 nan 8.250 nan 0.000 0.492 166 P HA -0.101 nan 4.420 nan 0.000 0.214 166 P C -0.700 176.603 177.300 0.004 0.000 1.162 166 P CA 0.753 63.855 63.100 0.004 0.000 0.879 166 P CB -0.031 31.671 31.700 0.004 0.000 0.786 167 D N -0.553 119.850 120.400 0.004 0.000 3.082 167 D HA -0.109 4.534 4.640 0.006 0.000 0.234 167 D C -1.472 174.830 176.300 0.004 0.000 1.159 167 D CA 0.565 54.567 54.000 0.004 0.000 0.875 167 D CB -1.012 39.791 40.800 0.004 0.000 0.946 167 D HN 0.270 nan 8.370 nan 0.000 0.411 168 P HA -0.243 nan 4.420 nan 0.000 0.218 168 P C 1.110 178.412 177.300 0.004 0.000 1.147 168 P CA 1.434 64.536 63.100 0.004 0.000 0.827 168 P CB 0.310 32.012 31.700 0.004 0.000 0.778 169 K N -1.188 119.215 120.400 0.004 0.000 2.168 169 K HA 0.056 4.379 4.320 0.006 0.000 0.201 169 K C 2.144 178.747 176.600 0.005 0.000 1.049 169 K CA 1.045 57.335 56.287 0.004 0.000 0.974 169 K CB -0.636 31.867 32.500 0.004 0.000 0.792 169 K HN -0.012 nan 8.250 nan 0.000 0.463 170 T N 1.543 116.100 114.554 0.005 0.000 2.897 170 T HA -0.113 4.240 4.350 0.006 0.000 0.271 170 T C 1.874 176.577 174.700 0.006 0.000 1.084 170 T CA 0.893 62.996 62.100 0.005 0.000 1.123 170 T CB -0.255 68.617 68.868 0.005 0.000 0.865 170 T HN -0.069 nan 8.240 nan 0.000 0.496 171 V N 1.717 121.635 119.914 0.006 0.000 2.214 171 V HA -0.195 3.929 4.120 0.006 0.000 0.244 171 V C 2.385 178.483 176.094 0.007 0.000 1.045 171 V CA 1.884 64.187 62.300 0.006 0.000 0.993 171 V CB -0.692 31.134 31.823 0.005 0.000 0.633 171 V HN 0.414 nan 8.190 nan 0.000 0.449 172 E N 0.020 120.223 120.200 0.006 0.000 2.331 172 E HA -0.226 4.128 4.350 0.006 0.000 0.199 172 E C 2.044 178.648 176.600 0.007 0.000 1.008 172 E CA 1.186 57.590 56.400 0.007 0.000 0.843 172 E CB -0.306 29.398 29.700 0.006 0.000 0.761 172 E HN 0.788 nan 8.360 nan 0.000 0.507 173 E N 0.442 120.646 120.200 0.006 0.000 2.028 173 E HA -0.159 4.195 4.350 0.006 0.000 0.191 173 E C 1.590 178.194 176.600 0.007 0.000 0.988 173 E CA 1.629 58.032 56.400 0.006 0.000 0.799 173 E CB 0.149 29.852 29.700 0.006 0.000 0.755 173 E HN 0.198 nan 8.360 nan 0.000 0.447 174 V N 1.154 121.073 119.914 0.008 0.000 3.174 174 V HA -0.072 4.051 4.120 0.006 0.000 0.254 174 V C 1.447 177.547 176.094 0.011 0.000 1.120 174 V CA 1.244 63.549 62.300 0.009 0.000 1.114 174 V CB -0.298 31.530 31.823 0.009 0.000 0.756 174 V HN 0.154 nan 8.190 nan 0.000 0.467 175 D N 1.842 122.248 120.400 0.010 0.000 2.104 175 D HA -0.127 4.517 4.640 0.006 0.000 0.194 175 D C 2.265 178.573 176.300 0.013 0.000 0.994 175 D CA 1.862 55.870 54.000 0.012 0.000 0.830 175 D CB -0.497 40.310 40.800 0.011 0.000 0.959 175 D HN 0.428 nan 8.370 nan 0.000 0.452 176 G N 0.000 108.807 108.800 0.010 0.000 2.421 176 G HA2 -0.236 3.728 3.960 0.006 0.000 0.217 176 G HA3 -0.236 3.728 3.960 0.006 0.000 0.217 176 G C 1.262 176.168 174.900 0.009 0.000 1.143 176 G CA 0.169 45.275 45.100 0.010 0.000 0.784 176 G HN 0.211 nan 8.290 nan 0.000 0.541 177 K N 0.075 120.480 120.400 0.009 0.000 2.706 177 K HA 0.340 4.664 4.320 0.006 0.000 0.217 177 K C 0.830 177.436 176.600 0.009 0.000 1.019 177 K CA -0.009 56.283 56.287 0.008 0.000 1.181 177 K CB -0.152 32.352 32.500 0.007 0.000 0.940 177 K HN 0.345 nan 8.250 nan 0.000 0.491 178 L N -1.735 119.495 121.223 0.013 0.000 2.406 178 L HA 0.064 4.407 4.340 0.006 0.000 0.228 178 L C 1.313 178.195 176.870 0.020 0.000 1.081 178 L CA -0.201 54.649 54.840 0.017 0.000 1.089 178 L CB 0.009 42.081 42.059 0.021 0.000 2.191 178 L HN -0.076 nan 8.230 nan 0.000 0.520 179 K N 1.030 121.442 120.400 0.020 0.000 2.442 179 K HA -0.044 4.280 4.320 0.006 0.000 0.198 179 K C 0.600 177.211 176.600 0.019 0.000 1.044 179 K CA 1.192 57.492 56.287 0.023 0.000 0.948 179 K CB -0.060 32.453 32.500 0.021 0.000 0.762 179 K HN 0.289 nan 8.250 nan 0.000 0.472 180 S N 1.000 116.709 115.700 0.014 0.000 2.468 180 S HA 0.447 4.921 4.470 0.006 0.000 0.190 180 S C -0.316 174.289 174.600 0.008 0.000 1.445 180 S CA -0.892 57.315 58.200 0.011 0.000 1.084 180 S CB 0.024 63.228 63.200 0.008 0.000 1.175 180 S HN 0.029 nan 8.310 nan 0.000 0.484 181 L N 0.876 122.105 121.223 0.010 0.000 2.359 181 L HA 0.644 4.988 4.340 0.006 0.000 0.256 181 L C -2.390 174.483 176.870 0.004 0.000 1.026 181 L CA -2.820 52.023 54.840 0.004 0.000 0.828 181 L CB 1.547 43.609 42.059 0.004 0.000 1.406 181 L HN 0.254 nan 8.230 nan 0.000 0.413 182 P HA -0.042 nan 4.420 nan 0.000 0.269 182 P C 0.171 177.476 177.300 0.008 0.000 1.205 182 P CA -0.252 62.846 63.100 -0.003 0.000 0.780 182 P CB 0.342 32.032 31.700 -0.016 0.000 0.858 183 K N 1.927 122.333 120.400 0.011 0.000 2.127 183 K HA -0.255 4.068 4.320 0.006 0.000 0.208 183 K C 1.423 178.048 176.600 0.041 0.000 1.047 183 K CA 1.911 58.211 56.287 0.022 0.000 0.927 183 K CB -0.530 31.980 32.500 0.017 0.000 0.716 183 K HN 0.359 nan 8.250 nan 0.000 0.450 184 E N 0.799 121.022 120.200 0.039 0.000 2.230 184 E HA 0.003 4.357 4.350 0.006 0.000 0.192 184 E C 1.488 178.153 176.600 0.108 0.000 0.987 184 E CA 0.295 56.743 56.400 0.080 0.000 0.841 184 E CB -0.038 29.686 29.700 0.039 0.000 0.783 184 E HN 0.192 nan 8.360 nan 0.000 0.481 185 L N 0.692 121.931 121.223 0.026 0.000 2.599 185 L HA 0.099 4.443 4.340 0.006 0.000 0.230 185 L C 1.884 178.816 176.870 0.103 0.000 1.141 185 L CA 0.890 55.740 54.840 0.016 0.000 0.877 185 L CB -0.211 41.826 42.059 -0.036 0.000 1.009 185 L HN -0.004 nan 8.230 nan 0.000 0.447 186 K N 0.020 120.488 120.400 0.113 0.000 2.284 186 K HA 0.087 4.411 4.320 0.006 0.000 0.198 186 K C 1.892 178.578 176.600 0.142 0.000 1.048 186 K CA 0.553 56.902 56.287 0.104 0.000 0.987 186 K CB 0.357 32.894 32.500 0.062 0.000 0.800 186 K HN 0.262 nan 8.250 nan 0.000 0.486 187 R N -0.893 119.715 120.500 0.179 0.000 2.200 187 R HA -0.021 4.323 4.340 0.006 0.000 0.208 187 R C 1.779 178.172 176.300 0.155 0.000 1.033 187 R CA 0.686 56.872 56.100 0.143 0.000 1.000 187 R CB -0.078 30.269 30.300 0.079 0.000 0.906 187 R HN 0.130 nan 8.270 nan 0.000 0.462 188 Y N 0.537 120.876 120.300 0.065 0.000 2.395 188 Y HA -0.090 4.463 4.550 0.005 0.000 0.293 188 Y C 2.059 177.990 175.900 0.052 0.000 1.123 188 Y CA 0.406 58.538 58.100 0.054 0.000 1.227 188 Y CB -0.186 38.294 38.460 0.034 0.000 1.012 188 Y HN -0.003 nan 8.280 nan 0.000 0.552 189 L N -0.589 120.761 121.223 0.211 0.000 2.056 189 L HA -0.200 4.143 4.340 0.006 0.000 0.207 189 L C 2.499 179.436 176.870 0.112 0.000 1.078 189 L CA 1.972 56.891 54.840 0.132 0.000 0.749 189 L CB -0.999 41.127 42.059 0.110 0.000 0.901 189 L HN 0.340 nan 8.230 nan 0.000 0.433 190 H N -0.178 118.915 119.070 0.038 0.000 2.352 190 H HA -0.172 4.388 4.556 0.006 0.000 0.299 190 H C 2.211 177.536 175.328 -0.005 0.000 1.097 190 H CA 2.452 58.507 56.048 0.011 0.000 1.311 190 H CB 0.096 29.858 29.762 0.001 0.000 1.377 190 H HN 0.463 nan 8.280 nan 0.000 0.504 191 I N 0.656 121.209 120.570 -0.027 0.000 2.252 191 I HA -0.228 3.945 4.170 0.006 0.000 0.245 191 I C 2.955 179.022 176.117 -0.083 0.000 1.102 191 I CA 0.964 62.205 61.300 -0.099 0.000 1.385 191 I CB -0.419 37.523 38.000 -0.097 0.000 1.064 191 I HN 0.271 nan 8.210 nan 0.000 0.414 192 A N 0.628 123.435 122.820 -0.022 0.000 1.930 192 A HA -0.213 4.110 4.320 0.006 0.000 0.217 192 A C 2.411 179.977 177.584 -0.031 0.000 1.175 192 A CA 1.447 53.481 52.037 -0.005 0.000 0.627 192 A CB -0.561 18.460 19.000 0.034 0.000 0.815 192 A HN 0.334 nan 8.150 nan 0.000 0.443 193 R N -0.247 120.222 120.500 -0.051 0.000 2.115 193 R HA -0.101 4.242 4.340 0.006 0.000 0.230 193 R C 1.931 178.182 176.300 -0.081 0.000 1.111 193 R CA 1.559 57.626 56.100 -0.056 0.000 0.976 193 R CB -0.169 30.102 30.300 -0.049 0.000 0.870 193 R HN 0.671 nan 8.270 nan 0.000 0.445 194 E N -1.000 119.115 120.200 -0.141 0.000 2.051 194 E HA -0.071 4.283 4.350 0.006 0.000 0.189 194 E C 1.847 178.406 176.600 -0.067 0.000 0.979 194 E CA 0.978 57.302 56.400 -0.127 0.000 0.803 194 E CB -0.145 29.428 29.700 -0.212 0.000 0.761 194 E HN 0.546 nan 8.360 nan 0.000 0.451 195 G N 0.949 109.710 108.800 -0.064 0.000 2.501 195 G HA2 -0.280 3.683 3.960 0.006 0.000 0.220 195 G HA3 -0.280 3.683 3.960 0.006 0.000 0.220 195 G C 1.482 176.369 174.900 -0.021 0.000 1.114 195 G CA 0.848 45.926 45.100 -0.036 0.000 0.757 195 G HN 0.132 nan 8.290 nan 0.000 0.559 196 E N 0.086 120.273 120.200 -0.023 0.000 2.364 196 E HA 0.347 4.700 4.350 0.006 0.000 0.196 196 E C 2.500 179.087 176.600 -0.022 0.000 0.990 196 E CA 0.773 57.162 56.400 -0.018 0.000 0.886 196 E CB -0.219 29.471 29.700 -0.015 0.000 0.866 196 E HN 0.186 nan 8.360 nan 0.000 0.493 197 A N 0.617 123.429 122.820 -0.014 0.000 1.969 197 A HA 0.076 4.400 4.320 0.006 0.000 0.218 197 A C 2.305 179.949 177.584 0.099 0.000 1.169 197 A CA 1.552 53.594 52.037 0.008 0.000 0.635 197 A CB -0.627 18.402 19.000 0.048 0.000 0.810 197 A HN 0.320 nan 8.150 nan 0.000 0.445 198 A N 0.074 122.939 122.820 0.076 0.000 1.872 198 A HA -0.115 4.208 4.320 0.006 0.000 0.214 198 A C 2.211 179.800 177.584 0.009 0.000 1.187 198 A CA 1.521 53.599 52.037 0.067 0.000 0.614 198 A CB -0.517 18.474 19.000 -0.016 0.000 0.826 198 A HN 0.543 nan 8.150 nan 0.000 0.442 199 R N -0.703 119.784 120.500 -0.021 0.000 2.170 199 R HA -0.248 4.095 4.340 0.006 0.000 0.242 199 R C 2.185 178.464 176.300 -0.034 0.000 1.145 199 R CA 2.036 58.115 56.100 -0.035 0.000 0.984 199 R CB -0.185 30.105 30.300 -0.017 0.000 0.869 199 R HN 0.551 nan 8.270 nan 0.000 0.455 200 Q N -0.251 119.516 119.800 -0.055 0.000 2.033 200 Q HA -0.108 4.235 4.340 0.006 0.000 0.196 200 Q C 1.572 177.505 176.000 -0.111 0.000 0.970 200 Q CA 2.041 57.782 55.803 -0.104 0.000 0.828 200 Q CB -0.208 28.422 28.738 -0.180 0.000 0.895 200 Q HN 0.586 nan 8.270 nan 0.000 0.440 201 H N -0.656 118.385 119.070 -0.048 0.000 2.352 201 H HA -0.141 4.420 4.556 0.008 0.000 0.299 201 H C 1.632 176.923 175.328 -0.063 0.000 1.097 201 H CA 1.470 57.487 56.048 -0.053 0.000 1.311 201 H CB -0.030 29.694 29.762 -0.063 0.000 1.377 201 H HN 0.178 nan 8.280 nan 0.000 0.504 202 L N 0.399 121.639 121.223 0.027 0.000 2.046 202 L HA -0.130 4.214 4.340 0.006 0.000 0.208 202 L C 2.019 178.893 176.870 0.007 0.000 1.077 202 L CA 1.418 56.212 54.840 -0.076 0.000 0.747 202 L CB -0.501 41.408 42.059 -0.250 0.000 0.896 202 L HN 0.328 nan 8.230 nan 0.000 0.432 203 I N -0.982 119.601 120.570 0.022 0.000 2.202 203 I HA -0.274 3.899 4.170 0.006 0.000 0.242 203 I C 2.305 178.453 176.117 0.051 0.000 1.091 203 I CA 1.144 62.479 61.300 0.058 0.000 1.368 203 I CB -0.308 37.715 38.000 0.039 0.000 1.058 203 I HN 0.300 nan 8.210 nan 0.000 0.410 204 E N 1.007 121.220 120.200 0.022 0.000 2.118 204 E HA -0.228 4.125 4.350 0.006 0.000 0.195 204 E C 2.254 178.869 176.600 0.025 0.000 0.992 204 E CA 1.344 57.751 56.400 0.012 0.000 0.804 204 E CB -0.212 29.481 29.700 -0.013 0.000 0.741 204 E HN 0.520 nan 8.360 nan 0.000 0.458 205 A N 1.006 123.850 122.820 0.040 0.000 2.067 205 A HA -0.108 4.216 4.320 0.006 0.000 0.219 205 A C 1.318 178.935 177.584 0.054 0.000 1.158 205 A CA 1.063 53.123 52.037 0.039 0.000 0.661 205 A CB -0.247 18.772 19.000 0.032 0.000 0.801 205 A HN 0.174 nan 8.150 nan 0.000 0.452 206 N N -0.713 118.035 118.700 0.080 0.000 2.275 206 N HA 0.340 5.083 4.740 0.006 0.000 0.236 206 N C 0.902 176.456 175.510 0.074 0.000 1.154 206 N CA -0.181 52.925 53.050 0.092 0.000 0.866 206 N CB 0.383 38.961 38.487 0.151 0.000 1.093 206 N HN 0.340 nan 8.380 nan 0.000 0.515 207 L N 0.075 121.337 121.223 0.065 0.000 2.068 207 L HA -0.003 4.340 4.340 0.006 0.000 0.204 207 L C 2.346 179.267 176.870 0.084 0.000 1.076 207 L CA 0.992 55.882 54.840 0.085 0.000 0.753 207 L CB -0.146 41.957 42.059 0.072 0.000 0.910 207 L HN 0.184 nan 8.230 nan 0.000 0.439 208 R N 0.131 120.664 120.500 0.054 0.000 2.328 208 R HA -0.145 4.198 4.340 0.006 0.000 0.207 208 R C 1.986 178.322 176.300 0.060 0.000 1.056 208 R CA 0.516 56.651 56.100 0.058 0.000 1.016 208 R CB 0.060 30.379 30.300 0.032 0.000 0.872 208 R HN 0.199 nan 8.270 nan 0.000 0.471 209 L N -0.659 120.597 121.223 0.055 0.000 2.102 209 L HA -0.014 4.329 4.340 0.006 0.000 0.202 209 L C 1.760 178.657 176.870 0.045 0.000 1.076 209 L CA 1.329 56.198 54.840 0.048 0.000 0.761 209 L CB -0.222 41.862 42.059 0.042 0.000 0.921 209 L HN -0.068 nan 8.230 nan 0.000 0.444 210 V N -0.815 119.122 119.914 0.039 0.000 2.594 210 V HA -0.234 3.890 4.120 0.006 0.000 0.253 210 V C 2.440 178.529 176.094 -0.010 0.000 1.069 210 V CA 1.494 63.801 62.300 0.011 0.000 1.082 210 V CB -0.552 31.273 31.823 0.003 0.000 0.680 210 V HN 0.346 nan 8.190 nan 0.000 0.469 211 V N 0.793 120.722 119.914 0.026 0.000 2.591 211 V HA -0.133 3.990 4.120 0.006 0.000 0.249 211 V C 2.457 178.607 176.094 0.094 0.000 1.053 211 V CA 1.924 64.235 62.300 0.019 0.000 1.068 211 V CB -0.217 31.681 31.823 0.124 0.000 0.689 211 V HN 0.762 nan 8.190 nan 0.000 0.462 212 S N -0.776 114.983 115.700 0.099 0.000 2.478 212 S HA 0.117 4.590 4.470 0.006 0.000 0.222 212 S C 1.854 176.522 174.600 0.114 0.000 1.008 212 S CA 0.549 58.819 58.200 0.116 0.000 0.928 212 S CB -0.187 63.065 63.200 0.087 0.000 0.781 212 S HN 0.509 nan 8.310 nan 0.000 0.518 213 I N 1.953 122.582 120.570 0.099 0.000 2.333 213 I HA -0.012 4.161 4.170 0.006 0.000 0.246 213 I C 3.001 179.254 176.117 0.226 0.000 1.106 213 I CA 0.919 62.304 61.300 0.141 0.000 1.411 213 I CB -0.574 37.487 38.000 0.101 0.000 1.082 213 I HN 0.378 nan 8.210 nan 0.000 0.420 214 A N 0.988 123.868 122.820 0.100 0.000 1.908 214 A HA -0.284 4.039 4.320 0.006 0.000 0.218 214 A C 2.345 180.070 177.584 0.235 0.000 1.181 214 A CA 1.979 54.051 52.037 0.058 0.000 0.627 214 A CB -0.601 18.275 19.000 -0.207 0.000 0.818 214 A HN 0.349 nan 8.150 nan 0.000 0.445 215 K N 0.102 120.670 120.400 0.280 0.000 2.211 215 K HA -0.140 4.184 4.320 0.006 0.000 0.204 215 K C 0.890 177.623 176.600 0.222 0.000 1.047 215 K CA 1.497 58.014 56.287 0.383 0.000 0.935 215 K CB -0.151 32.564 32.500 0.358 0.000 0.728 215 K HN 0.414 nan 8.250 nan 0.000 0.452 216 K N 0.018 120.524 120.400 0.178 0.000 2.665 216 K HA -0.023 4.301 4.320 0.006 0.000 0.214 216 K C -0.494 175.970 176.600 -0.226 0.000 1.032 216 K CA 0.147 56.424 56.287 -0.016 0.000 1.198 216 K CB 0.224 32.673 32.500 -0.085 0.000 0.941 216 K HN 0.223 nan 8.250 nan 0.000 0.491 217 Y N -0.912 119.417 120.300 0.048 0.000 2.825 217 Y HA -0.006 4.547 4.550 0.006 0.000 0.259 217 Y C 0.355 176.285 175.900 0.050 0.000 1.113 217 Y CA -0.811 57.308 58.100 0.031 0.000 1.241 217 Y CB 0.506 38.971 38.460 0.009 0.000 1.331 217 Y HN -0.046 nan 8.280 nan 0.000 0.570 218 T N -1.840 112.821 114.554 0.179 0.000 2.919 218 T HA 0.427 4.781 4.350 0.006 0.000 0.302 218 T C 1.455 176.201 174.700 0.078 0.000 1.031 218 T CA 0.590 62.776 62.100 0.142 0.000 1.127 218 T CB 1.296 70.232 68.868 0.114 0.000 0.952 218 T HN 0.751 nan 8.240 nan 0.000 0.540 219 G N 2.493 111.333 108.800 0.067 0.000 2.179 219 G HA2 -0.246 3.717 3.960 0.006 0.000 0.260 219 G HA3 -0.246 3.717 3.960 0.006 0.000 0.260 219 G C 0.513 175.437 174.900 0.040 0.000 0.977 219 G CA 0.392 45.516 45.100 0.039 0.000 0.641 219 G HN 0.885 nan 8.290 nan 0.000 0.533 220 R N -0.626 119.911 120.500 0.061 0.000 2.417 220 R HA 0.556 4.900 4.340 0.006 0.000 0.189 220 R C 2.401 178.732 176.300 0.051 0.000 1.249 220 R CA -0.133 56.002 56.100 0.058 0.000 1.171 220 R CB -0.622 29.733 30.300 0.091 0.000 2.071 220 R HN 0.190 nan 8.270 nan 0.000 0.537 221 G N 1.243 110.075 108.800 0.054 0.000 2.459 221 G HA2 -0.092 3.872 3.960 0.006 0.000 0.217 221 G HA3 -0.092 3.872 3.960 0.006 0.000 0.217 221 G C 0.576 175.490 174.900 0.023 0.000 1.183 221 G CA 0.840 45.958 45.100 0.031 0.000 0.776 221 G HN 0.091 nan 8.290 nan 0.000 0.552 222 L N -0.880 120.360 121.223 0.028 0.000 2.286 222 L HA 0.583 4.927 4.340 0.006 0.000 0.265 222 L C 0.093 176.988 176.870 0.043 0.000 1.012 222 L CA -0.781 54.067 54.840 0.014 0.000 0.818 222 L CB 2.102 44.147 42.059 -0.023 0.000 1.337 222 L HN 0.114 nan 8.230 nan 0.000 0.438 223 S N -0.928 114.797 115.700 0.040 0.000 2.722 223 S HA 0.368 4.842 4.470 0.006 0.000 0.292 223 S C 0.710 175.379 174.600 0.114 0.000 1.135 223 S CA -0.423 57.829 58.200 0.087 0.000 1.003 223 S CB 0.772 64.017 63.200 0.075 0.000 1.067 223 S HN 0.447 nan 8.310 nan 0.000 0.546 224 F N 1.882 121.830 119.950 -0.003 0.000 2.008 224 F HA -0.141 4.388 4.527 0.004 0.000 0.297 224 F C 1.960 177.739 175.800 -0.035 0.000 1.156 224 F CA 2.048 60.045 58.000 -0.005 0.000 1.191 224 F CB -0.724 38.280 39.000 0.006 0.000 0.955 224 F HN 0.564 nan 8.300 nan 0.000 0.497 225 L N 0.357 121.623 121.223 0.072 0.000 2.263 225 L HA -0.238 4.105 4.340 0.006 0.000 0.216 225 L C 1.742 178.535 176.870 -0.129 0.000 1.111 225 L CA 1.783 56.576 54.840 -0.077 0.000 0.773 225 L CB -0.959 41.102 42.059 0.005 0.000 0.906 225 L HN 0.183 nan 8.230 nan 0.000 0.439 226 D N -1.127 119.223 120.400 -0.083 0.000 2.110 226 D HA -0.102 4.541 4.640 0.006 0.000 0.202 226 D C 2.276 178.495 176.300 -0.135 0.000 0.975 226 D CA 1.213 55.160 54.000 -0.089 0.000 0.839 226 D CB -0.283 40.487 40.800 -0.049 0.000 0.996 226 D HN 0.267 nan 8.370 nan 0.000 0.464 227 L N 0.762 121.893 121.223 -0.154 0.000 2.079 227 L HA -0.139 4.205 4.340 0.006 0.000 0.210 227 L C 2.464 179.197 176.870 -0.228 0.000 1.081 227 L CA 0.818 55.540 54.840 -0.198 0.000 0.752 227 L CB -0.483 41.457 42.059 -0.198 0.000 0.896 227 L HN 0.039 nan 8.230 nan 0.000 0.433 228 I N -0.606 119.792 120.570 -0.287 0.000 2.264 228 I HA -0.302 3.871 4.170 0.006 0.000 0.248 228 I C 2.427 178.416 176.117 -0.214 0.000 1.111 228 I CA 1.295 62.421 61.300 -0.290 0.000 1.382 228 I CB -0.476 37.274 38.000 -0.416 0.000 1.060 228 I HN 0.390 nan 8.210 nan 0.000 0.418 229 Q N 0.347 120.031 119.800 -0.192 0.000 2.439 229 Q HA -0.158 4.185 4.340 0.006 0.000 0.211 229 Q C 1.690 177.624 176.000 -0.109 0.000 0.978 229 Q CA 0.845 56.565 55.803 -0.139 0.000 0.897 229 Q CB 0.185 28.852 28.738 -0.118 0.000 0.956 229 Q HN 0.541 nan 8.270 nan 0.000 0.483 230 E N -1.128 118.997 120.200 -0.126 0.000 2.175 230 E HA 0.016 4.369 4.350 0.006 0.000 0.195 230 E C 1.931 178.470 176.600 -0.102 0.000 0.934 230 E CA 0.800 57.133 56.400 -0.112 0.000 0.870 230 E CB -0.325 29.290 29.700 -0.141 0.000 0.838 230 E HN 0.330 nan 8.360 nan 0.000 0.474 231 G N 2.576 111.301 108.800 -0.126 0.000 2.459 231 G HA2 -0.289 3.674 3.960 0.006 0.000 0.217 231 G HA3 -0.289 3.674 3.960 0.006 0.000 0.217 231 G C 1.473 176.344 174.900 -0.048 0.000 1.183 231 G CA 0.927 45.969 45.100 -0.096 0.000 0.776 231 G HN 0.158 nan 8.290 nan 0.000 0.552 232 N N 0.467 119.135 118.700 -0.053 0.000 2.272 232 N HA -0.083 4.660 4.740 0.006 0.000 0.185 232 N C 2.314 177.824 175.510 0.000 0.000 1.014 232 N CA 0.868 53.909 53.050 -0.015 0.000 0.870 232 N CB -0.238 38.234 38.487 -0.024 0.000 0.975 232 N HN 0.516 nan 8.380 nan 0.000 0.433 233 Q N -0.748 119.044 119.800 -0.014 0.000 2.187 233 Q HA 0.050 4.393 4.340 0.006 0.000 0.199 233 Q C 2.037 178.059 176.000 0.037 0.000 0.957 233 Q CA 1.082 56.888 55.803 0.005 0.000 0.857 233 Q CB -0.100 28.632 28.738 -0.010 0.000 0.929 233 Q HN 0.401 nan 8.270 nan 0.000 0.453 234 G N 1.080 109.903 108.800 0.039 0.000 2.403 234 G HA2 -0.225 3.739 3.960 0.006 0.000 0.216 234 G HA3 -0.225 3.739 3.960 0.006 0.000 0.216 234 G C 1.373 176.327 174.900 0.089 0.000 1.154 234 G CA 0.299 45.461 45.100 0.102 0.000 0.784 234 G HN 0.250 nan 8.290 nan 0.000 0.538 235 L N 1.023 122.278 121.223 0.053 0.000 2.129 235 L HA -0.049 4.294 4.340 0.006 0.000 0.212 235 L C 2.327 179.245 176.870 0.080 0.000 1.087 235 L CA 1.351 56.227 54.840 0.059 0.000 0.757 235 L CB -0.241 41.855 42.059 0.061 0.000 0.896 235 L HN 0.139 nan 8.230 nan 0.000 0.434 236 I N -0.993 119.614 120.570 0.061 0.000 2.500 236 I HA -0.117 4.056 4.170 0.006 0.000 0.252 236 I C 2.515 178.653 176.117 0.035 0.000 1.142 236 I CA 0.827 62.161 61.300 0.056 0.000 1.451 236 I CB -1.099 36.926 38.000 0.041 0.000 1.093 236 I HN 0.331 nan 8.210 nan 0.000 0.430 237 R N 1.084 121.594 120.500 0.017 0.000 2.092 237 R HA -0.029 4.314 4.340 0.006 0.000 0.231 237 R C 2.381 178.516 176.300 -0.276 0.000 1.119 237 R CA 1.395 57.448 56.100 -0.079 0.000 0.970 237 R CB -0.255 30.083 30.300 0.063 0.000 0.864 237 R HN 0.314 nan 8.270 nan 0.000 0.440 238 A N 0.806 123.496 122.820 -0.217 0.000 1.855 238 A HA -0.096 4.227 4.320 0.006 0.000 0.215 238 A C 2.213 179.963 177.584 0.277 0.000 1.191 238 A CA 1.159 53.114 52.037 -0.136 0.000 0.613 238 A CB -0.734 18.178 19.000 -0.146 0.000 0.829 238 A HN 0.180 nan 8.150 nan 0.000 0.442 239 V N 0.143 120.234 119.914 0.294 0.000 2.867 239 V HA -0.207 3.917 4.120 0.006 0.000 0.260 239 V C 1.976 178.175 176.094 0.174 0.000 1.099 239 V CA 2.511 64.987 62.300 0.294 0.000 1.122 239 V CB -0.579 31.351 31.823 0.178 0.000 0.708 239 V HN 0.680 nan 8.190 nan 0.000 0.490 240 E N -0.824 119.444 120.200 0.115 0.000 2.127 240 E HA -0.023 4.330 4.350 0.006 0.000 0.191 240 E C 2.021 178.667 176.600 0.076 0.000 0.964 240 E CA 0.433 56.875 56.400 0.070 0.000 0.832 240 E CB 0.054 29.770 29.700 0.026 0.000 0.790 240 E HN 0.509 nan 8.360 nan 0.000 0.465 241 K N 0.218 120.654 120.400 0.060 0.000 2.400 241 K HA 0.046 4.370 4.320 0.006 0.000 0.194 241 K C 0.459 177.116 176.600 0.096 0.000 1.033 241 K CA -0.220 56.106 56.287 0.065 0.000 1.021 241 K CB 0.105 32.577 32.500 -0.046 0.000 0.808 241 K HN -0.031 nan 8.250 nan 0.000 0.505 242 F N 3.441 123.389 119.950 -0.004 0.000 2.589 242 F HA -0.142 4.389 4.527 0.007 0.000 0.352 242 F C 0.174 175.892 175.800 -0.137 0.000 1.168 242 F CA 0.406 58.276 58.000 -0.217 0.000 1.353 242 F CB 0.460 39.502 39.000 0.070 0.000 1.116 242 F HN 0.080 nan 8.300 nan 0.000 0.608 243 E N 4.549 124.048 120.200 -1.169 0.000 2.777 243 E HA 0.036 4.390 4.350 0.006 0.000 0.375 243 E C -0.446 175.666 176.600 -0.814 0.000 1.093 243 E CA -0.455 55.537 56.400 -0.681 0.000 0.755 243 E CB -0.669 28.775 29.700 -0.427 0.000 1.595 243 E HN 0.769 nan 8.360 nan 0.000 0.380 244 Y N 3.105 123.045 120.300 -0.600 0.000 2.256 244 Y HA -0.220 4.333 4.550 0.006 0.000 0.288 244 Y C 1.891 177.676 175.900 -0.192 0.000 1.155 244 Y CA 1.733 59.665 58.100 -0.281 0.000 1.203 244 Y CB -0.323 38.172 38.460 0.059 0.000 0.980 244 Y HN 0.308 nan 8.280 nan 0.000 0.530 245 K N 0.081 119.814 120.400 -1.111 0.000 2.442 245 K HA -0.056 4.267 4.320 0.006 0.000 0.198 245 K C 1.625 177.965 176.600 -0.433 0.000 1.044 245 K CA 0.938 56.737 56.287 -0.813 0.000 0.948 245 K CB -0.170 31.860 32.500 -0.783 0.000 0.762 245 K HN 0.243 nan 8.250 nan 0.000 0.472 246 R N 0.141 120.390 120.500 -0.419 0.000 2.127 246 R HA 0.033 4.377 4.340 0.006 0.000 0.217 246 R C 1.632 177.645 176.300 -0.478 0.000 1.074 246 R CA 1.300 57.169 56.100 -0.385 0.000 0.991 246 R CB -0.014 30.088 30.300 -0.329 0.000 0.895 246 R HN 0.613 nan 8.270 nan 0.000 0.450 247 G N -0.470 108.092 108.800 -0.397 0.000 2.296 247 G HA2 -0.201 3.762 3.960 0.006 0.000 0.188 247 G HA3 -0.201 3.762 3.960 0.006 0.000 0.188 247 G C -0.016 174.752 174.900 -0.220 0.000 1.000 247 G CA -0.515 44.401 45.100 -0.308 0.000 0.672 247 G HN 0.123 nan 8.290 nan 0.000 0.483 248 F N 2.048 121.976 119.950 -0.037 0.000 2.450 248 F HA 0.676 5.206 4.527 0.006 0.000 0.339 248 F C 1.055 176.990 175.800 0.224 0.000 1.146 248 F CA -0.120 57.918 58.000 0.064 0.000 1.267 248 F CB 0.870 39.905 39.000 0.059 0.000 1.178 248 F HN 0.303 nan 8.300 nan 0.000 0.585 249 A N 2.432 125.528 122.820 0.459 0.000 2.302 249 A HA 0.350 4.673 4.320 0.006 0.000 0.285 249 A C 0.471 178.342 177.584 0.478 0.000 1.105 249 A CA -0.423 51.849 52.037 0.392 0.000 0.816 249 A CB 0.011 19.133 19.000 0.204 0.000 1.067 249 A HN 0.821 nan 8.150 nan 0.000 0.489 250 F N 1.789 121.832 119.950 0.156 0.000 2.234 250 F HA -0.044 4.486 4.527 0.005 0.000 0.296 250 F C 2.538 178.346 175.800 0.013 0.000 1.089 250 F CA 2.061 59.989 58.000 -0.121 0.000 1.343 250 F CB -0.122 38.496 39.000 -0.636 0.000 1.040 250 F HN 0.531 nan 8.300 nan 0.000 0.498 251 S N -0.602 115.120 115.700 0.036 0.000 2.387 251 S HA -0.221 4.253 4.470 0.006 0.000 0.230 251 S C 1.936 176.504 174.600 -0.053 0.000 1.035 251 S CA 2.302 60.484 58.200 -0.029 0.000 1.014 251 S CB -0.650 62.565 63.200 0.025 0.000 0.836 251 S HN 0.554 nan 8.310 nan 0.000 0.466 252 T N -0.337 114.235 114.554 0.029 0.000 2.770 252 T HA 0.008 4.361 4.350 0.006 0.000 0.258 252 T C 1.498 176.253 174.700 0.093 0.000 1.039 252 T CA 1.167 63.309 62.100 0.070 0.000 1.143 252 T CB -0.721 68.208 68.868 0.102 0.000 0.866 252 T HN 0.533 nan 8.240 nan 0.000 0.428 253 Y N 2.031 122.323 120.300 -0.014 0.000 2.384 253 Y HA -0.011 4.542 4.550 0.005 0.000 0.289 253 Y C 2.382 178.248 175.900 -0.056 0.000 1.152 253 Y CA 0.548 58.670 58.100 0.037 0.000 1.258 253 Y CB -0.414 38.177 38.460 0.219 0.000 0.979 253 Y HN 0.221 nan 8.280 nan 0.000 0.549 254 A N -1.274 121.382 122.820 -0.273 0.000 1.861 254 A HA -0.088 4.236 4.320 0.006 0.000 0.212 254 A C 2.204 179.756 177.584 -0.054 0.000 1.199 254 A CA 1.710 53.547 52.037 -0.334 0.000 0.613 254 A CB -1.108 17.532 19.000 -0.600 0.000 0.846 254 A HN 0.374 nan 8.150 nan 0.000 0.446 255 T N -1.811 112.737 114.554 -0.010 0.000 2.849 255 T HA -0.192 4.162 4.350 0.006 0.000 0.270 255 T C 1.181 175.949 174.700 0.112 0.000 1.066 255 T CA 1.345 63.478 62.100 0.054 0.000 1.130 255 T CB -0.298 68.612 68.868 0.070 0.000 0.864 255 T HN 0.648 nan 8.240 nan 0.000 0.481 256 W N -0.301 120.975 121.300 -0.039 0.000 3.377 256 W HA 0.311 4.974 4.660 0.006 0.000 0.277 256 W C 0.204 176.637 176.519 -0.143 0.000 1.311 256 W CA -0.954 56.340 57.345 -0.084 0.000 1.703 256 W CB -0.087 29.312 29.460 -0.102 0.000 1.095 256 W HN 0.278 nan 8.180 nan 0.000 0.715 257 W N -2.359 118.832 121.300 -0.182 0.000 2.804 257 W HA 0.221 4.884 4.660 0.005 0.000 0.205 257 W C 1.790 178.200 176.519 -0.181 0.000 0.994 257 W CA -0.202 57.010 57.345 -0.222 0.000 1.269 257 W CB -0.477 28.867 29.460 -0.194 0.000 0.761 257 W HN -0.329 nan 8.180 nan 0.000 0.745 258 I N 0.717 121.322 120.570 0.057 0.000 2.163 258 I HA -0.253 3.920 4.170 0.006 0.000 0.240 258 I C 2.322 178.384 176.117 -0.092 0.000 1.081 258 I CA 1.448 62.739 61.300 -0.015 0.000 1.353 258 I CB -0.441 37.553 38.000 -0.009 0.000 1.054 258 I HN -0.115 nan 8.210 nan 0.000 0.407 259 R N 0.241 120.683 120.500 -0.097 0.000 2.120 259 R HA -0.201 4.142 4.340 0.006 0.000 0.234 259 R C 2.286 178.451 176.300 -0.225 0.000 1.123 259 R CA 1.189 57.214 56.100 -0.125 0.000 0.975 259 R CB -0.300 29.968 30.300 -0.053 0.000 0.866 259 R HN 0.462 nan 8.270 nan 0.000 0.446 260 Q N 0.132 119.743 119.800 -0.315 0.000 2.172 260 Q HA -0.058 4.286 4.340 0.006 0.000 0.200 260 Q C 1.808 177.625 176.000 -0.306 0.000 0.964 260 Q CA 1.239 56.790 55.803 -0.420 0.000 0.855 260 Q CB 0.098 28.409 28.738 -0.712 0.000 0.918 260 Q HN 0.357 nan 8.270 nan 0.000 0.444 261 A N 0.099 122.788 122.820 -0.218 0.000 2.067 261 A HA -0.027 4.296 4.320 0.006 0.000 0.217 261 A C 1.765 179.239 177.584 -0.183 0.000 1.156 261 A CA 0.569 52.513 52.037 -0.156 0.000 0.683 261 A CB -0.201 18.753 19.000 -0.077 0.000 0.808 261 A HN 0.414 nan 8.150 nan 0.000 0.455 262 I N -0.491 119.934 120.570 -0.241 0.000 2.585 262 I HA -0.091 4.083 4.170 0.006 0.000 0.254 262 I C 1.354 177.298 176.117 -0.289 0.000 1.129 262 I CA 0.538 61.645 61.300 -0.322 0.000 1.455 262 I CB -0.187 37.485 38.000 -0.547 0.000 1.111 262 I HN 0.206 nan 8.210 nan 0.000 0.433 263 N N 0.829 119.383 118.700 -0.243 0.000 2.461 263 N HA -0.006 4.738 4.740 0.006 0.000 0.188 263 N C 1.400 176.820 175.510 -0.150 0.000 1.134 263 N CA 0.495 53.447 53.050 -0.164 0.000 0.878 263 N CB 0.133 38.542 38.487 -0.130 0.000 0.972 263 N HN 0.234 nan 8.380 nan 0.000 0.456 264 R N -0.337 120.063 120.500 -0.167 0.000 2.334 264 R HA 0.315 4.659 4.340 0.006 0.000 0.212 264 R C 1.093 177.325 176.300 -0.113 0.000 0.897 264 R CA 0.023 56.039 56.100 -0.140 0.000 1.056 264 R CB 0.218 30.424 30.300 -0.156 0.000 1.046 264 R HN 0.088 nan 8.270 nan 0.000 0.513 265 A N 0.311 123.056 122.820 -0.124 0.000 2.167 265 A HA 0.081 4.404 4.320 0.006 0.000 0.208 265 A C 1.725 179.252 177.584 -0.094 0.000 1.198 265 A CA -0.125 51.849 52.037 -0.105 0.000 0.863 265 A CB 0.037 18.967 19.000 -0.117 0.000 0.904 265 A HN 0.108 nan 8.150 nan 0.000 0.484 266 I N 0.490 120.998 120.570 -0.104 0.000 2.700 266 I HA -0.120 4.054 4.170 0.006 0.000 0.261 266 I C 2.108 178.195 176.117 -0.050 0.000 1.219 266 I CA 0.983 62.240 61.300 -0.072 0.000 1.463 266 I CB -0.166 37.800 38.000 -0.057 0.000 1.092 266 I HN 0.267 nan 8.210 nan 0.000 0.452 267 A N -0.391 122.394 122.820 -0.057 0.000 2.239 267 A HA 0.001 4.324 4.320 0.006 0.000 0.209 267 A C 0.673 178.233 177.584 -0.039 0.000 1.171 267 A CA 0.663 52.672 52.037 -0.046 0.000 0.768 267 A CB -0.791 18.178 19.000 -0.051 0.000 0.790 267 A HN 0.583 nan 8.150 nan 0.000 0.478 268 D N -3.518 116.857 120.400 -0.042 0.000 9.143 268 D HA -0.015 4.628 4.640 0.006 0.000 0.348 268 D C 0.073 176.354 176.300 -0.033 0.000 2.867 268 D CA 1.839 55.819 54.000 -0.035 0.000 2.085 268 D CB -0.248 40.536 40.800 -0.026 0.000 1.165 268 D HN 0.628 nan 8.370 nan 0.000 1.153 269 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 269 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 269 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 269 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 269 Q HN 0.000 nan 8.270 nan 0.000 0.481