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 1u5y_1_D DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSXXXX XXXAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.690 176.600 0.150 0.000 0.988 105 K CA 0.000 56.373 56.287 0.143 0.000 0.838 105 K CB 0.000 32.548 32.500 0.080 0.000 1.064 106 H N 0.761 119.838 119.070 0.011 0.000 2.580 106 H HA 0.099 4.657 4.556 0.002 0.000 0.322 106 H C 0.146 175.497 175.328 0.039 0.000 1.082 106 H CA -0.270 55.786 56.048 0.014 0.000 1.383 106 H CB 1.803 31.574 29.762 0.014 0.000 1.450 106 H HN 0.391 nan 8.280 nan 0.000 0.505 107 S N 2.793 118.565 115.700 0.121 0.000 2.537 107 S HA 0.192 4.663 4.470 0.002 0.000 0.286 107 S C -0.001 174.716 174.600 0.194 0.000 1.299 107 S CA -0.586 57.695 58.200 0.134 0.000 1.067 107 S CB -0.162 63.111 63.200 0.121 0.000 0.864 107 S HN 0.486 nan 8.310 nan 0.000 0.494 108 V N 3.982 124.001 119.914 0.174 0.000 3.087 108 V HA 0.914 5.035 4.120 0.002 0.000 0.306 108 V C -1.790 174.404 176.094 0.167 0.000 1.187 108 V CA -0.986 61.436 62.300 0.204 0.000 0.999 108 V CB 1.985 33.922 31.823 0.190 0.000 1.049 108 V HN 0.785 nan 8.190 nan 0.000 0.431 109 L N 3.292 124.639 121.223 0.207 0.000 2.505 109 L HA 0.764 5.105 4.340 0.002 0.000 0.266 109 L C -1.392 175.639 176.870 0.268 0.000 0.954 109 L CA -0.134 54.807 54.840 0.168 0.000 0.852 109 L CB 1.936 44.010 42.059 0.023 0.000 1.282 109 L HN 1.128 nan 8.230 nan 0.000 0.403 110 H N 4.028 123.166 119.070 0.114 0.000 2.609 110 H HA 0.839 5.396 4.556 0.002 0.000 0.344 110 H C -1.739 173.653 175.328 0.106 0.000 1.040 110 H CA -0.405 55.710 56.048 0.111 0.000 1.216 110 H CB 1.274 31.117 29.762 0.134 0.000 1.529 110 H HN 0.494 nan 8.280 nan 0.000 0.519 111 L N 5.050 126.118 121.223 -0.258 0.000 2.370 111 L HA 0.675 5.016 4.340 0.002 0.000 0.266 111 L C -0.595 176.298 176.870 0.039 0.000 1.002 111 L CA -1.127 53.673 54.840 -0.066 0.000 0.818 111 L CB 2.020 44.072 42.059 -0.011 0.000 1.325 111 L HN 0.535 nan 8.230 nan 0.000 0.418 112 V N -0.817 119.237 119.914 0.234 0.000 3.040 112 V HA 0.820 4.942 4.120 0.002 0.000 0.312 112 V C -2.827 173.405 176.094 0.231 0.000 1.115 112 V CA -2.522 59.951 62.300 0.289 0.000 0.998 112 V CB 2.108 34.002 31.823 0.117 0.000 1.042 112 V HN 0.529 nan 8.190 nan 0.000 0.433 113 P HA 0.314 nan 4.420 nan 0.000 0.275 113 P C 0.395 177.599 177.300 -0.159 0.000 1.228 113 P CA 0.139 63.068 63.100 -0.286 0.000 0.786 113 P CB 1.577 33.060 31.700 -0.362 0.000 0.927 114 V N 1.706 121.506 119.914 -0.190 0.000 3.048 114 V HA 0.234 4.355 4.120 0.002 0.000 0.241 114 V C 0.272 176.281 176.094 -0.142 0.000 1.129 114 V CA 1.358 63.585 62.300 -0.121 0.000 1.128 114 V CB -0.506 31.272 31.823 -0.074 0.000 0.849 114 V HN 0.796 nan 8.190 nan 0.000 0.475 115 N N -1.369 117.212 118.700 -0.198 0.000 3.106 115 N HA 0.430 5.171 4.740 0.002 0.000 0.253 115 N C -0.905 174.470 175.510 -0.225 0.000 1.506 115 N CA -0.801 52.145 53.050 -0.175 0.000 0.876 115 N CB 1.609 40.026 38.487 -0.117 0.000 1.452 115 N HN 0.212 nan 8.380 nan 0.000 0.542 116 I N -0.601 119.866 120.570 -0.171 0.000 4.200 116 I HA 0.445 4.616 4.170 0.002 0.000 0.243 116 I C 0.401 176.445 176.117 -0.122 0.000 1.441 116 I CA -0.554 60.647 61.300 -0.165 0.000 1.105 116 I CB 1.365 39.284 38.000 -0.136 0.000 1.562 116 I HN 0.664 nan 8.210 nan 0.000 0.617 117 T N -0.798 113.699 114.554 -0.094 0.000 2.405 117 T HA 0.292 4.643 4.350 0.002 0.000 0.197 117 T C -0.404 174.266 174.700 -0.050 0.000 0.784 117 T CA -0.523 61.535 62.100 -0.070 0.000 1.262 117 T CB 0.586 69.415 68.868 -0.064 0.000 2.105 117 T HN 0.650 nan 8.240 nan 0.000 0.474 118 S N 0.440 116.116 115.700 -0.040 0.000 2.651 118 S HA 0.646 5.118 4.470 0.002 0.000 0.291 118 S C 1.316 175.901 174.600 -0.025 0.000 1.141 118 S CA -0.395 57.787 58.200 -0.030 0.000 1.027 118 S CB 1.274 64.459 63.200 -0.026 0.000 1.043 118 S HN 0.850 nan 8.310 nan 0.000 0.530 119 K N 1.370 121.757 120.400 -0.021 0.000 1.975 119 K HA 0.093 4.415 4.320 0.002 0.000 0.225 119 K C 1.208 177.799 176.600 -0.015 0.000 1.050 119 K CA 1.687 57.964 56.287 -0.017 0.000 0.992 119 K CB -1.670 30.821 32.500 -0.014 0.000 0.738 119 K HN 1.338 nan 8.250 nan 0.000 0.446 120 A N 0.979 123.791 122.820 -0.014 0.000 2.484 120 A HA 0.435 4.757 4.320 0.002 0.000 0.268 120 A C 1.221 178.797 177.584 -0.014 0.000 1.114 120 A CA 0.753 52.783 52.037 -0.013 0.000 0.780 120 A CB -0.771 18.222 19.000 -0.011 0.000 1.061 120 A HN 0.790 nan 8.150 nan 0.000 0.505 121 D N 1.690 122.082 120.400 -0.013 0.000 2.327 121 D HA 0.375 5.016 4.640 0.002 0.000 0.205 121 D C 1.244 177.535 176.300 -0.014 0.000 0.989 121 D CA 1.123 55.114 54.000 -0.015 0.000 0.873 121 D CB -0.644 40.149 40.800 -0.013 0.000 0.955 121 D HN 2.224 nan 8.370 nan 0.000 0.515 122 S N -0.257 115.435 115.700 -0.013 0.000 3.641 122 S HA -0.115 4.356 4.470 0.002 0.000 0.346 122 S C 0.924 175.516 174.600 -0.012 0.000 1.074 122 S CA 1.503 59.695 58.200 -0.012 0.000 1.026 122 S CB -2.440 60.752 63.200 -0.013 0.000 0.908 122 S HN 0.741 nan 8.310 nan 0.000 0.479 123 D N -2.470 117.923 120.400 -0.011 0.000 2.945 123 D HA -0.030 4.611 4.640 0.002 0.000 0.225 123 D C 0.012 176.307 176.300 -0.008 0.000 1.158 123 D CA 1.811 55.805 54.000 -0.009 0.000 0.805 123 D CB -1.419 39.375 40.800 -0.010 0.000 1.098 123 D HN 2.147 nan 8.370 nan 0.000 0.426 124 V N -3.244 116.664 119.914 -0.010 0.000 2.971 124 V HA 0.822 4.943 4.120 0.002 0.000 0.309 124 V C -0.347 175.739 176.094 -0.013 0.000 1.130 124 V CA -0.314 61.981 62.300 -0.009 0.000 0.964 124 V CB 2.837 34.652 31.823 -0.014 0.000 1.029 124 V HN -0.065 nan 8.190 nan 0.000 0.427 125 T N 4.945 119.492 114.554 -0.011 0.000 2.824 125 T HA 0.671 5.022 4.350 0.002 0.000 0.282 125 T C -0.707 173.966 174.700 -0.045 0.000 0.993 125 T CA -0.419 61.664 62.100 -0.029 0.000 0.967 125 T CB 1.367 70.222 68.868 -0.021 0.000 0.960 125 T HN 0.936 nan 8.240 nan 0.000 0.441 126 E N 1.072 121.229 120.200 -0.071 0.000 2.404 126 E HA 0.781 5.133 4.350 0.002 0.000 0.264 126 E C -1.265 175.225 176.600 -0.184 0.000 0.946 126 E CA -1.208 55.138 56.400 -0.090 0.000 0.806 126 E CB 1.883 31.552 29.700 -0.052 0.000 1.334 126 E HN 0.267 nan 8.360 nan 0.000 0.429 127 V N 0.848 120.594 119.914 -0.280 0.000 2.638 127 V HA 0.326 4.448 4.120 0.002 0.000 0.306 127 V C -0.370 175.320 176.094 -0.673 0.000 1.052 127 V CA -0.761 61.188 62.300 -0.585 0.000 0.885 127 V CB 1.563 32.747 31.823 -1.065 0.000 0.999 127 V HN 0.653 nan 8.190 nan 0.000 0.424 128 M N 3.735 123.034 119.600 -0.502 0.000 2.200 128 M HA 0.335 4.817 4.480 0.002 0.000 0.355 128 M C -1.249 174.784 176.300 -0.445 0.000 1.283 128 M CA 0.287 55.384 55.300 -0.339 0.000 1.124 128 M CB 0.701 33.190 32.600 -0.185 0.000 1.625 128 M HN 0.681 nan 8.290 nan 0.000 0.463 129 W N 2.714 123.993 121.300 -0.035 0.000 2.573 129 W HA 0.435 5.096 4.660 0.001 0.000 0.326 129 W C -0.437 176.066 176.519 -0.026 0.000 1.049 129 W CA -0.562 56.764 57.345 -0.032 0.000 1.220 129 W CB 1.228 30.672 29.460 -0.027 0.000 1.373 129 W HN 0.368 nan 8.180 nan 0.000 0.507 130 Q N 5.445 125.389 119.800 0.241 0.000 2.341 130 Q HA 0.415 4.756 4.340 0.002 0.000 0.268 130 Q C -2.557 173.517 176.000 0.124 0.000 1.013 130 Q CA -2.569 53.314 55.803 0.134 0.000 0.798 130 Q CB 1.808 30.590 28.738 0.074 0.000 1.253 130 Q HN 0.059 nan 8.270 nan 0.000 0.457 131 P HA -0.051 nan 4.420 nan 0.000 0.267 131 P C 0.173 177.514 177.300 0.068 0.000 1.209 131 P CA 0.110 63.252 63.100 0.069 0.000 0.763 131 P CB 0.984 32.717 31.700 0.054 0.000 0.816 132 V N 1.291 121.248 119.914 0.072 0.000 3.556 132 V HA 0.353 4.474 4.120 0.002 0.000 0.287 132 V C 0.189 176.345 176.094 0.104 0.000 1.422 132 V CA 0.142 62.491 62.300 0.081 0.000 1.038 132 V CB 0.151 32.022 31.823 0.080 0.000 0.850 132 V HN 0.304 nan 8.190 nan 0.000 0.437 133 L N 1.656 122.956 121.223 0.129 0.000 2.464 133 L HA 0.778 5.120 4.340 0.002 0.000 0.266 133 L C -0.855 176.088 176.870 0.121 0.000 0.965 133 L CA -0.708 54.210 54.840 0.131 0.000 0.833 133 L CB 1.962 44.124 42.059 0.172 0.000 1.296 133 L HN 0.431 nan 8.230 nan 0.000 0.405 134 R N 4.099 124.655 120.500 0.093 0.000 2.651 134 R HA 0.736 5.078 4.340 0.002 0.000 0.278 134 R C -1.645 174.702 176.300 0.078 0.000 1.010 134 R CA -0.839 55.312 56.100 0.085 0.000 0.896 134 R CB 1.827 32.167 30.300 0.066 0.000 1.211 134 R HN 0.810 nan 8.270 nan 0.000 0.456 135 R N 2.449 123.000 120.500 0.085 0.000 2.574 135 R HA 0.520 4.861 4.340 0.002 0.000 0.288 135 R C -0.908 175.440 176.300 0.079 0.000 1.004 135 R CA 0.488 56.634 56.100 0.077 0.000 0.895 135 R CB 1.919 32.269 30.300 0.083 0.000 1.191 135 R HN 0.992 nan 8.270 nan 0.000 0.444 136 G N 2.497 111.336 108.800 0.066 0.000 2.795 136 G HA2 -0.197 3.764 3.960 0.002 0.000 0.664 136 G HA3 -0.197 3.764 3.960 0.002 0.000 0.664 136 G C -0.334 174.608 174.900 0.071 0.000 1.381 136 G CA -0.545 44.595 45.100 0.066 0.000 0.853 136 G HN 0.566 nan 8.290 nan 0.000 0.545 137 R N 0.316 120.865 120.500 0.082 0.000 2.572 137 R HA 0.253 4.594 4.340 0.002 0.000 0.370 137 R C 1.971 178.377 176.300 0.177 0.000 1.005 137 R CA 0.662 56.826 56.100 0.106 0.000 1.146 137 R CB 0.757 31.107 30.300 0.083 0.000 1.390 137 R HN 0.916 nan 8.270 nan 0.000 0.553 138 G N 0.617 109.509 108.800 0.153 0.000 2.920 138 G HA2 0.149 4.110 3.960 0.002 0.000 0.208 138 G HA3 0.149 4.110 3.960 0.002 0.000 0.208 138 G C 0.397 175.321 174.900 0.040 0.000 1.159 138 G CA 0.250 45.465 45.100 0.193 0.000 0.784 138 G HN 0.026 nan 8.290 nan 0.000 0.535 139 L N -0.542 120.638 121.223 -0.071 0.000 2.401 139 L HA 0.640 4.982 4.340 0.002 0.000 0.266 139 L C -0.796 175.926 176.870 -0.245 0.000 0.991 139 L CA -0.813 53.815 54.840 -0.355 0.000 0.818 139 L CB 2.855 44.622 42.059 -0.487 0.000 1.321 139 L HN 0.009 nan 8.230 nan 0.000 0.413 140 E N 1.773 121.751 120.200 -0.371 0.000 2.307 140 E HA 0.572 4.924 4.350 0.002 0.000 0.280 140 E C -1.400 175.086 176.600 -0.190 0.000 0.900 140 E CA -0.694 55.614 56.400 -0.155 0.000 0.790 140 E CB 2.015 31.782 29.700 0.112 0.000 1.261 140 E HN 0.691 nan 8.360 nan 0.000 0.405 141 A N 4.316 127.082 122.820 -0.090 0.000 2.404 141 A HA 0.224 4.546 4.320 0.002 0.000 0.273 141 A C -0.083 177.507 177.584 0.010 0.000 1.144 141 A CA -0.062 51.955 52.037 -0.035 0.000 0.806 141 A CB 0.349 19.373 19.000 0.039 0.000 1.080 141 A HN 0.667 nan 8.150 nan 0.000 0.509 142 Q N 2.655 122.460 119.800 0.008 0.000 2.773 142 Q HA 0.426 4.767 4.340 0.002 0.000 0.373 142 Q C 0.891 176.916 176.000 0.041 0.000 0.940 142 Q CA 0.163 55.984 55.803 0.031 0.000 1.015 142 Q CB 0.777 29.530 28.738 0.025 0.000 1.349 142 Q HN 1.433 nan 8.270 nan 0.000 0.413 143 G N 2.672 111.506 108.800 0.057 0.000 2.588 143 G HA2 -0.375 3.586 3.960 0.002 0.000 0.273 143 G HA3 -0.375 3.586 3.960 0.002 0.000 0.273 143 G C 0.380 175.324 174.900 0.074 0.000 1.211 143 G CA 0.305 45.431 45.100 0.043 0.000 0.958 143 G HN 0.612 nan 8.290 nan 0.000 0.543 144 D N 1.490 121.917 120.400 0.045 0.000 2.349 144 D HA 0.212 4.854 4.640 0.002 0.000 0.224 144 D C 1.434 177.842 176.300 0.180 0.000 1.029 144 D CA 1.126 55.167 54.000 0.069 0.000 0.879 144 D CB -0.185 40.610 40.800 -0.008 0.000 0.906 144 D HN 1.188 nan 8.370 nan 0.000 0.528 145 I N -2.938 117.706 120.570 0.123 0.000 2.846 145 I HA 0.649 4.820 4.170 0.002 0.000 0.307 145 I C -1.198 174.919 176.117 0.000 0.000 1.053 145 I CA -1.468 59.867 61.300 0.058 0.000 1.050 145 I CB 2.535 40.530 38.000 -0.010 0.000 1.239 145 I HN -0.350 nan 8.210 nan 0.000 0.439 146 V N 4.344 124.202 119.914 -0.094 0.000 2.495 146 V HA 0.564 4.685 4.120 0.002 0.000 0.298 146 V C -0.016 175.859 176.094 -0.364 0.000 1.031 146 V CA -0.673 61.485 62.300 -0.237 0.000 0.871 146 V CB 1.606 33.258 31.823 -0.284 0.000 0.988 146 V HN 0.673 nan 8.190 nan 0.000 0.432 147 R N 2.638 122.820 120.500 -0.529 0.000 2.428 147 R HA 0.632 4.974 4.340 0.002 0.000 0.294 147 R C -1.065 174.628 176.300 -1.011 0.000 1.000 147 R CA -0.560 55.057 56.100 -0.806 0.000 0.960 147 R CB 2.060 31.681 30.300 -1.132 0.000 1.076 147 R HN 0.484 nan 8.270 nan 0.000 0.475 148 V N 3.475 122.892 119.914 -0.827 0.000 2.370 148 V HA 0.228 4.349 4.120 0.002 0.000 0.283 148 V C 0.257 176.103 176.094 -0.413 0.000 1.023 148 V CA -0.426 61.505 62.300 -0.614 0.000 0.857 148 V CB 1.376 32.964 31.823 -0.391 0.000 0.985 148 V HN 0.848 nan 8.190 nan 0.000 0.443 149 W N 0.855 122.112 121.300 -0.072 0.000 2.907 149 W HA 0.257 4.919 4.660 0.004 0.000 0.271 149 W C 0.058 176.581 176.519 0.008 0.000 1.253 149 W CA -0.518 56.812 57.345 -0.025 0.000 1.501 149 W CB 0.803 30.246 29.460 -0.029 0.000 1.047 149 W HN 0.428 nan 8.180 nan 0.000 0.610 150 D N 0.494 121.029 120.400 0.225 0.000 2.440 150 D HA 0.152 4.793 4.640 0.002 0.000 0.239 150 D C -0.211 176.184 176.300 0.158 0.000 1.084 150 D CA -0.062 54.044 54.000 0.177 0.000 0.843 150 D CB 1.430 42.333 40.800 0.171 0.000 1.097 150 D HN -0.335 nan 8.370 nan 0.000 0.531 151 T N 1.262 115.865 114.554 0.081 0.000 2.908 151 T HA 0.488 4.839 4.350 0.002 0.000 0.301 151 T C 0.660 175.303 174.700 -0.096 0.000 1.019 151 T CA 0.097 62.176 62.100 -0.036 0.000 1.152 151 T CB 0.702 69.540 68.868 -0.050 0.000 0.966 151 T HN 0.571 nan 8.240 nan 0.000 0.540 152 G N 1.814 110.482 108.800 -0.221 0.000 2.320 152 G HA2 0.456 4.417 3.960 0.002 0.000 0.296 152 G HA3 0.456 4.417 3.960 0.002 0.000 0.296 152 G C -1.675 173.025 174.900 -0.333 0.000 1.306 152 G CA -1.022 43.891 45.100 -0.310 0.000 0.836 152 G HN 0.685 nan 8.290 nan 0.000 0.517 153 I N 0.358 120.738 120.570 -0.317 0.000 2.359 153 I HA 0.507 4.678 4.170 0.002 0.000 0.294 153 I C -1.116 174.847 176.117 -0.258 0.000 0.987 153 I CA -0.623 60.598 61.300 -0.131 0.000 1.225 153 I CB 1.522 39.490 38.000 -0.052 0.000 1.366 153 I HN 0.395 nan 8.210 nan 0.000 0.466 154 Y N 5.103 125.449 120.300 0.076 0.000 2.406 154 Y HA 0.356 4.907 4.550 0.002 0.000 0.340 154 Y C -0.288 175.685 175.900 0.121 0.000 0.975 154 Y CA -0.869 57.309 58.100 0.129 0.000 1.056 154 Y CB 2.071 40.655 38.460 0.207 0.000 1.210 154 Y HN 0.387 nan 8.280 nan 0.000 0.448 155 L N 4.835 126.205 121.223 0.244 0.000 2.410 155 L HA 0.407 4.748 4.340 0.002 0.000 0.273 155 L C -1.236 175.753 176.870 0.199 0.000 1.152 155 L CA -0.055 54.896 54.840 0.185 0.000 0.855 155 L CB 0.295 42.452 42.059 0.164 0.000 1.129 155 L HN 0.580 nan 8.230 nan 0.000 0.463 156 L N 7.136 128.433 121.223 0.123 0.000 2.406 156 L HA 0.549 4.890 4.340 0.002 0.000 0.272 156 L C -1.285 175.553 176.870 -0.053 0.000 0.980 156 L CA -0.402 54.373 54.840 -0.108 0.000 0.831 156 L CB 1.387 43.451 42.059 0.008 0.000 1.253 156 L HN 0.609 nan 8.230 nan 0.000 0.406 157 Y N 2.045 122.255 120.300 -0.151 0.000 2.524 157 Y HA 0.885 5.436 4.550 0.002 0.000 0.344 157 Y C -0.518 175.325 175.900 -0.095 0.000 1.012 157 Y CA -1.170 56.837 58.100 -0.155 0.000 1.068 157 Y CB 1.920 40.373 38.460 -0.011 0.000 1.249 157 Y HN 0.640 nan 8.280 nan 0.000 0.468 158 S N 2.252 117.918 115.700 -0.057 0.000 2.614 158 S HA 0.385 4.856 4.470 0.002 0.000 0.275 158 S C -1.799 172.659 174.600 -0.236 0.000 1.161 158 S CA -0.597 57.537 58.200 -0.110 0.000 0.969 158 S CB 1.582 64.754 63.200 -0.047 0.000 1.059 158 S HN 0.957 nan 8.310 nan 0.000 0.482 159 Q N 3.317 122.920 119.800 -0.329 0.000 2.365 159 Q HA 0.783 5.124 4.340 0.002 0.000 0.269 159 Q C -1.813 174.039 176.000 -0.247 0.000 1.061 159 Q CA -0.766 54.846 55.803 -0.317 0.000 0.816 159 Q CB 1.994 30.360 28.738 -0.620 0.000 1.325 159 Q HN 0.621 nan 8.270 nan 0.000 0.446 160 V N 3.943 123.786 119.914 -0.118 0.000 2.638 160 V HA 0.414 4.536 4.120 0.002 0.000 0.306 160 V C -1.213 174.746 176.094 -0.226 0.000 1.052 160 V CA -0.866 61.296 62.300 -0.229 0.000 0.885 160 V CB 1.753 33.379 31.823 -0.329 0.000 0.999 160 V HN 0.729 nan 8.190 nan 0.000 0.424 161 L N 5.495 126.545 121.223 -0.288 0.000 2.276 161 L HA 0.682 5.023 4.340 0.002 0.000 0.286 161 L C -0.993 175.696 176.870 -0.301 0.000 1.024 161 L CA 0.197 54.969 54.840 -0.113 0.000 0.826 161 L CB 0.566 42.641 42.059 0.026 0.000 1.211 161 L HN 0.423 nan 8.230 nan 0.000 0.422 162 F N 3.829 123.749 119.950 -0.050 0.000 2.379 162 F HA 0.358 4.886 4.527 0.002 0.000 0.332 162 F C 1.199 176.953 175.800 -0.076 0.000 1.096 162 F CA 0.052 57.983 58.000 -0.115 0.000 1.105 162 F CB 1.029 40.002 39.000 -0.046 0.000 1.189 162 F HN 0.609 nan 8.300 nan 0.000 0.515 163 H N -1.338 117.771 119.070 0.065 0.000 2.622 163 H HA 0.075 4.632 4.556 0.003 0.000 0.269 163 H C 0.306 175.604 175.328 -0.050 0.000 0.977 163 H CA -0.402 55.578 56.048 -0.113 0.000 1.179 163 H CB 0.403 30.064 29.762 -0.169 0.000 1.458 163 H HN 0.489 nan 8.280 nan 0.000 0.531 164 D N 0.370 120.863 120.400 0.155 0.000 2.356 164 D HA 0.190 4.831 4.640 0.002 0.000 0.258 164 D C 0.532 176.851 176.300 0.032 0.000 1.279 164 D CA 0.514 54.567 54.000 0.088 0.000 1.016 164 D CB 1.190 42.056 40.800 0.110 0.000 1.107 164 D HN 0.160 nan 8.370 nan 0.000 0.544 165 V N -0.254 119.662 119.914 0.002 0.000 3.342 165 V HA 0.224 4.346 4.120 0.002 0.000 0.494 165 V C 0.223 176.300 176.094 -0.028 0.000 1.598 165 V CA -0.356 61.936 62.300 -0.014 0.000 1.948 165 V CB 0.960 32.778 31.823 -0.008 0.000 1.274 165 V HN 0.335 nan 8.190 nan 0.000 0.650 166 T N -1.397 113.129 114.554 -0.048 0.000 2.907 166 T HA 0.738 5.089 4.350 0.002 0.000 0.290 166 T C 1.282 175.943 174.700 -0.065 0.000 1.066 166 T CA 0.700 62.773 62.100 -0.047 0.000 1.012 166 T CB 1.182 70.029 68.868 -0.036 0.000 1.184 166 T HN 1.666 nan 8.240 nan 0.000 0.522 167 F N 0.093 120.014 119.950 -0.049 0.000 2.879 167 F HA -0.008 4.521 4.527 0.002 0.000 0.299 167 F C 1.279 177.039 175.800 -0.067 0.000 1.348 167 F CA 2.064 60.035 58.000 -0.049 0.000 1.416 167 F CB -1.830 37.146 39.000 -0.040 0.000 0.785 167 F HN 1.090 nan 8.300 nan 0.000 0.611 168 T N -0.161 114.345 114.554 -0.079 0.000 2.876 168 T HA 0.709 5.060 4.350 0.002 0.000 0.289 168 T C -0.255 174.352 174.700 -0.156 0.000 1.014 168 T CA -0.394 61.641 62.100 -0.110 0.000 0.986 168 T CB 1.427 70.249 68.868 -0.077 0.000 1.021 168 T HN 0.809 nan 8.240 nan 0.000 0.458 169 M N 0.584 120.022 119.600 -0.270 0.000 2.708 169 M HA 0.827 5.309 4.480 0.002 0.000 0.280 169 M C 0.427 176.507 176.300 -0.366 0.000 1.095 169 M CA -0.554 54.519 55.300 -0.379 0.000 0.822 169 M CB 1.923 34.107 32.600 -0.695 0.000 1.698 169 M HN 1.258 nan 8.290 nan 0.000 0.475 170 G N 1.221 109.795 108.800 -0.376 0.000 2.381 170 G HA2 0.080 4.041 3.960 0.002 0.000 0.672 170 G HA3 0.080 4.041 3.960 0.002 0.000 0.672 170 G C -2.029 172.986 174.900 0.191 0.000 1.324 170 G CA -0.815 44.301 45.100 0.026 0.000 0.975 170 G HN 0.811 nan 8.290 nan 0.000 0.593 171 Q N -0.892 119.003 119.800 0.159 0.000 2.387 171 Q HA 0.755 5.096 4.340 0.002 0.000 0.273 171 Q C -1.234 174.750 176.000 -0.027 0.000 1.089 171 Q CA -1.043 54.811 55.803 0.086 0.000 0.824 171 Q CB 2.568 31.353 28.738 0.079 0.000 1.367 171 Q HN 1.044 nan 8.270 nan 0.000 0.443 172 V N 1.761 121.624 119.914 -0.084 0.000 2.376 172 V HA 0.318 4.439 4.120 0.002 0.000 0.287 172 V C -0.404 175.526 176.094 -0.273 0.000 1.015 172 V CA -0.761 61.441 62.300 -0.165 0.000 0.834 172 V CB 1.597 33.357 31.823 -0.105 0.000 1.001 172 V HN 0.631 nan 8.190 nan 0.000 0.428 173 V N 4.676 124.279 119.914 -0.519 0.000 2.394 173 V HA 0.683 4.805 4.120 0.002 0.000 0.282 173 V C 0.201 175.978 176.094 -0.528 0.000 1.031 173 V CA -0.018 61.897 62.300 -0.641 0.000 0.881 173 V CB 1.484 32.565 31.823 -1.237 0.000 0.982 173 V HN 0.979 nan 8.190 nan 0.000 0.451 174 S N 4.353 119.847 115.700 -0.343 0.000 2.661 174 S HA 0.895 5.366 4.470 0.002 0.000 0.285 174 S C -0.704 173.777 174.600 -0.199 0.000 1.138 174 S CA -1.236 56.811 58.200 -0.254 0.000 0.855 174 S CB 2.345 65.442 63.200 -0.171 0.000 1.136 174 S HN 0.903 nan 8.310 nan 0.000 0.484 175 R N 0.052 120.460 120.500 -0.153 0.000 2.686 175 R HA 0.735 5.077 4.340 0.002 0.000 0.283 175 R C -1.376 174.881 176.300 -0.070 0.000 0.978 175 R CA -0.698 55.341 56.100 -0.102 0.000 0.897 175 R CB 1.576 31.829 30.300 -0.078 0.000 1.192 175 R HN 0.698 nan 8.270 nan 0.000 0.457 176 E N 1.950 122.114 120.200 -0.059 0.000 2.218 176 E HA 0.465 4.816 4.350 0.002 0.000 0.263 176 E C -0.913 175.667 176.600 -0.034 0.000 0.879 176 E CA -0.898 55.476 56.400 -0.044 0.000 0.762 176 E CB 1.685 31.359 29.700 -0.043 0.000 1.166 176 E HN 0.825 nan 8.360 nan 0.000 0.415 177 G N 1.673 110.456 108.800 -0.028 0.000 3.247 177 G HA2 0.387 4.349 3.960 0.002 0.000 0.163 177 G HA3 0.387 4.349 3.960 0.002 0.000 0.163 177 G C -0.485 174.403 174.900 -0.021 0.000 1.206 177 G CA -0.013 45.073 45.100 -0.022 0.000 0.918 177 G HN 0.587 nan 8.290 nan 0.000 0.625 178 Q N -0.384 119.398 119.800 -0.030 0.000 2.513 178 Q HA 0.506 4.847 4.340 0.002 0.000 0.227 178 Q C 1.015 176.999 176.000 -0.026 0.000 1.257 178 Q CA 0.802 56.593 55.803 -0.020 0.000 0.915 178 Q CB -0.460 28.267 28.738 -0.019 0.000 1.507 178 Q HN 2.435 nan 8.270 nan 0.000 0.543 179 G N -0.775 108.014 108.800 -0.019 0.000 2.792 179 G HA2 0.232 4.193 3.960 0.002 0.000 0.201 179 G HA3 0.232 4.193 3.960 0.002 0.000 0.201 179 G C 0.569 175.457 174.900 -0.020 0.000 1.322 179 G CA 0.318 45.407 45.100 -0.018 0.000 0.910 179 G HN 1.729 nan 8.290 nan 0.000 0.535 180 R N 0.015 120.500 120.500 -0.025 0.000 2.740 180 R HA 0.934 5.275 4.340 0.002 0.000 0.282 180 R C -0.196 176.087 176.300 -0.028 0.000 0.969 180 R CA 0.173 56.258 56.100 -0.024 0.000 0.918 180 R CB 1.239 31.525 30.300 -0.023 0.000 1.175 180 R HN 1.094 nan 8.270 nan 0.000 0.464 181 R N 1.004 121.487 120.500 -0.029 0.000 2.368 181 R HA 0.443 4.784 4.340 0.002 0.000 0.302 181 R C -0.785 175.491 176.300 -0.039 0.000 1.002 181 R CA -0.225 55.853 56.100 -0.037 0.000 0.929 181 R CB 1.156 31.433 30.300 -0.037 0.000 1.073 181 R HN 0.849 nan 8.270 nan 0.000 0.464 182 E N 2.657 122.825 120.200 -0.053 0.000 2.287 182 E HA 0.217 4.569 4.350 0.002 0.000 0.274 182 E C -1.191 175.353 176.600 -0.093 0.000 0.896 182 E CA -0.572 55.796 56.400 -0.053 0.000 0.788 182 E CB 1.548 31.230 29.700 -0.030 0.000 1.244 182 E HN 0.715 nan 8.360 nan 0.000 0.408 183 T N 5.206 119.708 114.554 -0.088 0.000 2.834 183 T HA 0.161 4.512 4.350 0.002 0.000 0.298 183 T C 1.411 176.020 174.700 -0.151 0.000 0.966 183 T CA 0.078 62.100 62.100 -0.131 0.000 1.141 183 T CB 0.495 69.309 68.868 -0.090 0.000 0.905 183 T HN 0.452 nan 8.240 nan 0.000 0.535 184 L N 2.902 123.944 121.223 -0.301 0.000 2.121 184 L HA 0.344 4.685 4.340 0.002 0.000 0.200 184 L C 0.422 177.237 176.870 -0.091 0.000 1.077 184 L CA 0.652 55.206 54.840 -0.478 0.000 0.766 184 L CB -0.047 41.400 42.059 -1.021 0.000 0.931 184 L HN 0.698 nan 8.230 nan 0.000 0.452 185 F N -1.948 117.889 119.950 -0.187 0.000 2.713 185 F HA 0.699 5.227 4.527 0.002 0.000 0.311 185 F C -0.737 175.040 175.800 -0.038 0.000 1.141 185 F CA -1.355 56.635 58.000 -0.018 0.000 0.939 185 F CB 1.473 40.536 39.000 0.106 0.000 1.325 185 F HN -0.263 nan 8.300 nan 0.000 0.453 186 R N 1.106 121.714 120.500 0.181 0.000 2.698 186 R HA 0.721 5.063 4.340 0.002 0.000 0.275 186 R C -2.152 174.247 176.300 0.164 0.000 1.001 186 R CA -0.684 55.456 56.100 0.066 0.000 0.896 186 R CB 2.078 32.391 30.300 0.022 0.000 1.218 186 R HN 1.118 nan 8.270 nan 0.000 0.462 187 c N 6.146 124.818 118.600 0.120 0.000 2.345 187 c HA 0.677 5.249 4.570 0.002 0.000 0.323 187 c C -0.605 173.526 174.090 0.069 0.000 1.276 187 c CA -0.540 55.862 56.329 0.121 0.000 1.543 187 c CB -0.203 42.395 42.510 0.147 0.000 2.211 187 c HN 0.694 nan 8.230 nan 0.000 0.493 188 I N 5.223 125.822 120.570 0.047 0.000 2.569 188 I HA 0.686 4.858 4.170 0.002 0.000 0.296 188 I C -0.206 175.904 176.117 -0.013 0.000 1.028 188 I CA -0.626 60.675 61.300 0.002 0.000 1.082 188 I CB 1.816 39.817 38.000 0.001 0.000 1.264 188 I HN 0.536 nan 8.210 nan 0.000 0.429 189 R N 2.850 123.309 120.500 -0.067 0.000 2.799 189 R HA 0.622 4.964 4.340 0.002 0.000 0.270 189 R C -1.202 175.040 176.300 -0.097 0.000 1.010 189 R CA -0.408 55.650 56.100 -0.071 0.000 0.916 189 R CB 2.160 32.410 30.300 -0.084 0.000 1.228 189 R HN 0.691 nan 8.270 nan 0.000 0.469 199 Y N 1.456 121.829 120.300 0.122 0.000 2.331 199 Y HA 0.676 5.228 4.550 0.002 0.000 0.334 199 Y C -0.320 175.670 175.900 0.151 0.000 0.960 199 Y CA -0.742 57.459 58.100 0.169 0.000 1.130 199 Y CB 1.548 40.092 38.460 0.141 0.000 1.164 199 Y HN 0.235 nan 8.280 nan 0.000 0.458 200 N N 2.031 120.919 118.700 0.314 0.000 2.572 200 N HA 0.160 4.901 4.740 0.002 0.000 0.287 200 N C -1.441 174.248 175.510 0.299 0.000 1.136 200 N CA -0.398 52.801 53.050 0.249 0.000 0.900 200 N CB 2.075 40.664 38.487 0.171 0.000 1.484 200 N HN 0.607 nan 8.380 nan 0.000 0.526 201 S N 0.335 116.179 115.700 0.240 0.000 2.585 201 S HA 0.516 4.988 4.470 0.002 0.000 0.277 201 S C -0.035 174.708 174.600 0.238 0.000 1.241 201 S CA -0.548 57.789 58.200 0.229 0.000 1.041 201 S CB 1.587 64.893 63.200 0.176 0.000 0.987 201 S HN 0.543 nan 8.310 nan 0.000 0.512 202 c N 3.964 122.724 118.600 0.265 0.000 2.344 202 c HA 0.621 5.192 4.570 0.002 0.000 0.326 202 c C -1.133 173.091 174.090 0.224 0.000 1.201 202 c CA -0.623 55.856 56.329 0.250 0.000 1.410 202 c CB -0.648 42.044 42.510 0.303 0.000 2.070 202 c HN 0.945 nan 8.230 nan 0.000 0.445 203 Y N 3.958 124.319 120.300 0.101 0.000 2.409 203 Y HA 0.735 5.288 4.550 0.004 0.000 0.339 203 Y C 0.098 176.067 175.900 0.115 0.000 1.033 203 Y CA 0.285 58.441 58.100 0.093 0.000 1.094 203 Y CB 1.575 40.083 38.460 0.079 0.000 1.210 203 Y HN 0.656 nan 8.280 nan 0.000 0.456 204 S N 3.162 118.621 115.700 -0.400 0.000 2.615 204 S HA 0.930 5.402 4.470 0.002 0.000 0.269 204 S C -1.824 172.366 174.600 -0.684 0.000 1.161 204 S CA 0.015 58.062 58.200 -0.256 0.000 0.817 204 S CB 1.270 64.543 63.200 0.121 0.000 1.131 204 S HN 1.323 nan 8.310 nan 0.000 0.467 205 A N 0.494 122.846 122.820 -0.780 0.000 2.597 205 A HA 0.893 5.214 4.320 0.002 0.000 0.292 205 A C -0.268 176.922 177.584 -0.657 0.000 1.057 205 A CA -0.079 51.466 52.037 -0.820 0.000 0.674 205 A CB 0.720 19.602 19.000 -0.198 0.000 1.278 205 A HN 1.805 nan 8.150 nan 0.000 0.416 206 G N -1.136 107.394 108.800 -0.451 0.000 2.559 206 G HA2 0.636 4.598 3.960 0.002 0.000 0.291 206 G HA3 0.636 4.598 3.960 0.002 0.000 0.291 206 G C -1.897 172.756 174.900 -0.411 0.000 1.424 206 G CA -0.170 44.716 45.100 -0.357 0.000 0.786 206 G HN 1.394 nan 8.290 nan 0.000 0.485 207 V N 0.581 120.058 119.914 -0.728 0.000 2.384 207 V HA 0.748 4.869 4.120 0.002 0.000 0.287 207 V C -0.958 174.657 176.094 -0.799 0.000 1.020 207 V CA -0.328 61.685 62.300 -0.477 0.000 0.850 207 V CB 0.537 32.217 31.823 -0.238 0.000 0.987 207 V HN 0.531 nan 8.190 nan 0.000 0.436 208 F N 2.001 122.037 119.950 0.143 0.000 2.599 208 F HA 0.462 4.990 4.527 0.001 0.000 0.311 208 F C 0.097 176.024 175.800 0.211 0.000 1.076 208 F CA -0.830 57.275 58.000 0.175 0.000 0.937 208 F CB 1.574 40.681 39.000 0.178 0.000 1.282 208 F HN 0.425 nan 8.300 nan 0.000 0.460 209 H N 3.991 123.251 119.070 0.317 0.000 2.782 209 H HA 0.464 5.021 4.556 0.002 0.000 0.285 209 H C -1.224 174.229 175.328 0.208 0.000 1.093 209 H CA 0.024 56.188 56.048 0.192 0.000 1.410 209 H CB 0.327 30.156 29.762 0.113 0.000 1.439 209 H HN 0.493 nan 8.280 nan 0.000 0.469 210 L N 5.606 126.819 121.223 -0.017 0.000 2.334 210 L HA 0.342 4.684 4.340 0.002 0.000 0.276 210 L C 0.197 176.990 176.870 -0.128 0.000 1.014 210 L CA -0.858 54.017 54.840 0.057 0.000 0.815 210 L CB 1.909 43.992 42.059 0.039 0.000 1.268 210 L HN 0.589 nan 8.230 nan 0.000 0.428 211 H N 1.600 120.686 119.070 0.027 0.000 2.529 211 H HA 0.180 4.738 4.556 0.003 0.000 0.348 211 H C -0.666 174.685 175.328 0.037 0.000 1.152 211 H CA -0.651 55.429 56.048 0.054 0.000 1.202 211 H CB 2.382 32.205 29.762 0.101 0.000 1.562 211 H HN 0.559 nan 8.280 nan 0.000 0.515 212 Q N 0.631 120.541 119.800 0.183 0.000 2.283 212 Q HA 0.045 4.386 4.340 0.002 0.000 0.301 212 Q C 0.726 176.837 176.000 0.185 0.000 1.063 212 Q CA 1.267 57.183 55.803 0.187 0.000 0.952 212 Q CB 0.184 29.042 28.738 0.201 0.000 1.166 212 Q HN 1.047 nan 8.270 nan 0.000 0.381 213 G N 3.414 112.327 108.800 0.189 0.000 2.217 213 G HA2 -0.215 3.746 3.960 0.002 0.000 0.246 213 G HA3 -0.215 3.746 3.960 0.002 0.000 0.246 213 G C -0.447 174.454 174.900 0.001 0.000 0.990 213 G CA 0.060 45.249 45.100 0.148 0.000 0.627 213 G HN 0.712 nan 8.290 nan 0.000 0.522 214 D N 0.486 120.858 120.400 -0.048 0.000 2.443 214 D HA 0.442 5.084 4.640 0.002 0.000 0.239 214 D C 0.800 176.996 176.300 -0.175 0.000 1.136 214 D CA 0.313 54.264 54.000 -0.081 0.000 0.879 214 D CB 0.759 41.525 40.800 -0.057 0.000 1.195 214 D HN 0.353 nan 8.370 nan 0.000 0.443 215 I N 3.523 124.018 120.570 -0.125 0.000 2.321 215 I HA 0.161 4.332 4.170 0.002 0.000 0.291 215 I C -0.145 175.901 176.117 -0.117 0.000 0.998 215 I CA -0.732 60.485 61.300 -0.137 0.000 1.227 215 I CB 0.976 38.923 38.000 -0.087 0.000 1.368 215 I HN 0.050 nan 8.210 nan 0.000 0.466 216 I N 5.672 126.165 120.570 -0.129 0.000 2.385 216 I HA 0.340 4.511 4.170 0.002 0.000 0.294 216 I C 0.540 176.614 176.117 -0.072 0.000 0.988 216 I CA -0.291 60.955 61.300 -0.091 0.000 1.265 216 I CB 1.243 39.232 38.000 -0.017 0.000 1.388 216 I HN 0.544 nan 8.210 nan 0.000 0.480 217 T N 2.920 117.424 114.554 -0.083 0.000 2.893 217 T HA 0.773 5.125 4.350 0.002 0.000 0.291 217 T C -0.585 174.073 174.700 -0.071 0.000 1.028 217 T CA -0.742 61.333 62.100 -0.042 0.000 0.995 217 T CB 2.096 70.940 68.868 -0.040 0.000 1.051 217 T HN 0.184 nan 8.240 nan 0.000 0.470 218 V N 2.255 122.186 119.914 0.028 0.000 2.376 218 V HA 0.559 4.680 4.120 0.002 0.000 0.287 218 V C -0.292 175.831 176.094 0.048 0.000 1.015 218 V CA -0.759 61.552 62.300 0.019 0.000 0.834 218 V CB 1.192 33.091 31.823 0.126 0.000 1.001 218 V HN 0.892 nan 8.190 nan 0.000 0.428 219 K N 4.202 124.595 120.400 -0.012 0.000 2.345 219 K HA 0.663 4.985 4.320 0.002 0.000 0.255 219 K C -1.245 175.359 176.600 0.007 0.000 0.934 219 K CA -0.729 55.554 56.287 -0.007 0.000 0.801 219 K CB 2.242 34.727 32.500 -0.025 0.000 1.137 219 K HN 0.470 nan 8.250 nan 0.000 0.424 220 I N 5.415 126.002 120.570 0.029 0.000 2.312 220 I HA 0.153 4.325 4.170 0.002 0.000 0.291 220 I C -1.796 174.347 176.117 0.043 0.000 1.031 220 I CA -2.325 59.021 61.300 0.078 0.000 1.293 220 I CB 0.967 39.052 38.000 0.142 0.000 1.403 220 I HN 0.406 nan 8.210 nan 0.000 0.484 221 P HA 0.198 nan 4.420 nan 0.000 0.228 221 P C -0.280 177.023 177.300 0.006 0.000 1.748 221 P CA 0.145 63.249 63.100 0.006 0.000 0.909 221 P CB -0.216 31.480 31.700 -0.007 0.000 1.882 222 R N -0.246 120.264 120.500 0.017 0.000 2.643 222 R HA 0.721 5.062 4.340 0.002 0.000 0.269 222 R C -0.748 175.559 176.300 0.011 0.000 1.037 222 R CA -0.366 55.740 56.100 0.010 0.000 0.894 222 R CB 0.617 30.922 30.300 0.009 0.000 1.238 222 R HN 0.187 nan 8.270 nan 0.000 0.459 223 A N 1.146 123.967 122.820 0.003 0.000 2.454 223 A HA 0.460 4.782 4.320 0.002 0.000 0.260 223 A C 0.434 178.019 177.584 0.001 0.000 1.106 223 A CA 0.574 52.610 52.037 -0.001 0.000 0.780 223 A CB -0.743 18.254 19.000 -0.005 0.000 1.044 223 A HN 1.364 nan 8.150 nan 0.000 0.498 224 N N -0.209 118.489 118.700 -0.004 0.000 2.740 224 N HA -0.171 4.571 4.740 0.002 0.000 0.248 224 N C 0.157 175.672 175.510 0.008 0.000 1.062 224 N CA 0.087 53.135 53.050 -0.004 0.000 0.704 224 N CB -1.203 37.281 38.487 -0.005 0.000 0.968 224 N HN 1.109 nan 8.380 nan 0.000 0.547 225 A N 0.801 123.633 122.820 0.020 0.000 2.511 225 A HA 0.135 4.456 4.320 0.002 0.000 0.242 225 A C 0.560 178.154 177.584 0.017 0.000 1.069 225 A CA 0.322 52.393 52.037 0.057 0.000 0.763 225 A CB 0.366 19.438 19.000 0.120 0.000 1.001 225 A HN 0.291 nan 8.150 nan 0.000 0.498 226 K N 2.765 123.187 120.400 0.037 0.000 2.250 226 K HA 0.408 4.730 4.320 0.002 0.000 0.285 226 K C -0.855 175.661 176.600 -0.140 0.000 1.097 226 K CA 0.271 56.553 56.287 -0.008 0.000 0.913 226 K CB 0.310 32.847 32.500 0.061 0.000 1.179 226 K HN 0.587 nan 8.250 nan 0.000 0.462 227 L N 1.014 122.083 121.223 -0.256 0.000 2.334 227 L HA 0.377 4.719 4.340 0.002 0.000 0.272 227 L C 0.356 176.938 176.870 -0.480 0.000 1.020 227 L CA -0.906 53.660 54.840 -0.458 0.000 0.812 227 L CB 1.858 43.671 42.059 -0.410 0.000 1.264 227 L HN 0.433 nan 8.230 nan 0.000 0.439 228 S N 0.893 116.265 115.700 -0.548 0.000 2.554 228 S HA 0.453 4.924 4.470 0.002 0.000 0.278 228 S C 0.596 175.088 174.600 -0.181 0.000 1.242 228 S CA -0.627 57.381 58.200 -0.320 0.000 1.051 228 S CB 0.711 63.815 63.200 -0.161 0.000 0.986 228 S HN 0.558 nan 8.310 nan 0.000 0.502 229 L N 3.346 124.513 121.223 -0.093 0.000 2.628 229 L HA 0.257 4.599 4.340 0.002 0.000 0.229 229 L C 1.156 177.984 176.870 -0.071 0.000 1.137 229 L CA -0.200 54.578 54.840 -0.104 0.000 0.909 229 L CB -0.085 41.918 42.059 -0.094 0.000 1.137 229 L HN 0.574 nan 8.230 nan 0.000 0.470 230 S N 2.093 117.762 115.700 -0.051 0.000 2.544 230 S HA 0.077 4.548 4.470 0.002 0.000 0.290 230 S C -1.003 173.516 174.600 -0.135 0.000 1.276 230 S CA -1.072 57.047 58.200 -0.136 0.000 1.075 230 S CB 0.695 63.832 63.200 -0.106 0.000 0.849 230 S HN 0.082 nan 8.310 nan 0.000 0.494 231 P HA -0.049 nan 4.420 nan 0.000 0.226 231 P C 0.141 177.532 177.300 0.152 0.000 1.153 231 P CA 1.088 64.188 63.100 -0.000 0.000 0.777 231 P CB -0.292 31.407 31.700 -0.002 0.000 0.794 232 H N -3.050 116.172 119.070 0.254 0.000 2.551 232 H HA 0.433 4.990 4.556 0.002 0.000 0.271 232 H C 1.858 177.420 175.328 0.391 0.000 0.984 232 H CA 0.523 56.757 56.048 0.309 0.000 1.164 232 H CB -0.719 29.148 29.762 0.175 0.000 1.437 232 H HN 0.057 nan 8.280 nan 0.000 0.550 233 G N -0.049 108.947 108.800 0.326 0.000 2.651 233 G HA2 0.063 4.024 3.960 0.002 0.000 0.207 233 G HA3 0.063 4.024 3.960 0.002 0.000 0.207 233 G C 0.239 175.185 174.900 0.076 0.000 1.131 233 G CA 0.130 45.369 45.100 0.232 0.000 0.816 233 G HN 0.330 nan 8.290 nan 0.000 0.534 234 T N 1.271 115.871 114.554 0.078 0.000 2.815 234 T HA 0.609 4.960 4.350 0.002 0.000 0.289 234 T C -1.175 173.663 174.700 0.231 0.000 1.000 234 T CA -0.394 61.696 62.100 -0.016 0.000 0.958 234 T CB 1.096 69.923 68.868 -0.068 0.000 0.944 234 T HN 0.328 nan 8.240 nan 0.000 0.442 235 F N 1.805 121.943 119.950 0.312 0.000 2.779 235 F HA 0.900 5.429 4.527 0.003 0.000 0.316 235 F C -2.244 173.556 175.800 0.000 0.000 1.164 235 F CA -1.626 56.525 58.000 0.252 0.000 0.924 235 F CB 1.286 40.413 39.000 0.211 0.000 1.348 235 F HN 0.441 nan 8.300 nan 0.000 0.467 236 L N 0.970 122.197 121.223 0.007 0.000 2.513 236 L HA 0.962 5.303 4.340 0.002 0.000 0.261 236 L C -0.839 175.771 176.870 -0.434 0.000 0.945 236 L CA -0.079 54.478 54.840 -0.472 0.000 0.848 236 L CB 2.140 43.456 42.059 -1.240 0.000 1.334 236 L HN 1.218 nan 8.230 nan 0.000 0.407 237 G N 2.353 110.573 108.800 -0.967 0.000 2.692 237 G HA2 0.712 4.674 3.960 0.002 0.000 0.291 237 G HA3 0.712 4.674 3.960 0.002 0.000 0.291 237 G C -2.132 172.222 174.900 -0.910 0.000 1.423 237 G CA -0.489 44.097 45.100 -0.857 0.000 0.843 237 G HN 0.380 nan 8.290 nan 0.000 0.486 238 F N -0.260 119.589 119.950 -0.168 0.000 2.574 238 F HA 0.581 5.109 4.527 0.002 0.000 0.313 238 F C -0.273 175.646 175.800 0.198 0.000 1.130 238 F CA -0.890 57.128 58.000 0.030 0.000 0.936 238 F CB 2.990 41.969 39.000 -0.034 0.000 1.219 238 F HN 0.306 nan 8.300 nan 0.000 0.445 239 V N 2.886 123.060 119.914 0.433 0.000 2.443 239 V HA 0.318 4.439 4.120 0.002 0.000 0.293 239 V C -0.273 176.015 176.094 0.324 0.000 1.021 239 V CA -1.239 61.273 62.300 0.354 0.000 0.848 239 V CB 1.735 33.708 31.823 0.250 0.000 0.998 239 V HN 0.651 nan 8.190 nan 0.000 0.424 240 K N 4.744 125.263 120.400 0.199 0.000 2.379 240 K HA 0.485 4.807 4.320 0.002 0.000 0.284 240 K C -0.704 175.831 176.600 -0.108 0.000 1.044 240 K CA -0.155 55.966 56.287 -0.276 0.000 0.974 240 K CB 0.440 32.725 32.500 -0.358 0.000 0.962 240 K HN 0.574 nan 8.250 nan 0.000 0.474 241 L N 0.000 121.122 121.223 -0.168 0.000 2.949 241 L HA 0.000 4.341 4.340 0.002 0.000 0.249 241 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 241 L CB 0.000 42.066 42.059 0.012 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502