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 2zkr_1_f DATA FIRST_RESID 104 DATA SEQUENCE PETKQEKKQR LLARAEKKAA GKGDVPTKRP PVLRAGVNTV TTLVENKKAQ DATA SEQUENCE LVVIAHDVDP IELVVFLPAL CRKMGVPYCI IKGKARLGHL VHRKTCTTVA DATA SEQUENCE FTQVNSEDKG ALAKLVEAIR 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 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P C 0.000 177.288 177.300 -0.019 0.000 1.155 104 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 104 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 105 E N -0.315 119.873 120.200 -0.019 0.000 2.077 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 105 E C 1.627 178.221 176.600 -0.009 0.000 0.989 105 E CA 2.116 58.508 56.400 -0.014 0.000 0.800 105 E CB -0.471 29.220 29.700 -0.015 0.000 0.746 105 E HN 0.740 nan 8.360 nan 0.000 0.452 106 T N -0.456 114.092 114.554 -0.011 0.000 2.652 106 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 106 T C 1.952 176.647 174.700 -0.008 0.000 1.039 106 T CA 1.574 63.669 62.100 -0.009 0.000 1.153 106 T CB -0.293 68.569 68.868 -0.010 0.000 0.863 106 T HN 0.066 nan 8.240 nan 0.000 0.428 107 K N 0.877 121.270 120.400 -0.011 0.000 2.063 107 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 107 K C 2.710 179.305 176.600 -0.009 0.000 1.048 107 K CA 1.624 57.903 56.287 -0.012 0.000 0.928 107 K CB -0.293 32.196 32.500 -0.019 0.000 0.713 107 K HN 0.635 nan 8.250 nan 0.000 0.442 108 Q N 0.773 120.568 119.800 -0.007 0.000 2.030 108 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 108 Q C 1.685 177.689 176.000 0.008 0.000 0.986 108 Q CA 2.115 57.918 55.803 -0.001 0.000 0.843 108 Q CB -0.036 28.703 28.738 0.001 0.000 0.904 108 Q HN 0.416 nan 8.270 nan 0.000 0.420 109 E N 0.289 120.494 120.200 0.009 0.000 2.070 109 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 109 E C 2.109 178.716 176.600 0.011 0.000 1.004 109 E CA 1.103 57.512 56.400 0.014 0.000 0.805 109 E CB -0.144 29.560 29.700 0.007 0.000 0.744 109 E HN 0.166 nan 8.360 nan 0.000 0.451 110 K N 1.825 122.227 120.400 0.004 0.000 2.001 110 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 110 K C 2.053 178.653 176.600 0.000 0.000 1.050 110 K CA 1.777 58.065 56.287 0.001 0.000 0.934 110 K CB -0.355 32.144 32.500 -0.002 0.000 0.718 110 K HN -0.013 nan 8.250 nan 0.000 0.443 111 K N 0.717 121.115 120.400 -0.002 0.000 2.015 111 K HA -0.240 4.080 4.320 -0.000 0.000 0.216 111 K C 2.237 178.831 176.600 -0.010 0.000 1.052 111 K CA 2.234 58.516 56.287 -0.009 0.000 0.937 111 K CB -0.138 32.355 32.500 -0.011 0.000 0.719 111 K HN 0.273 nan 8.250 nan 0.000 0.446 112 Q N -0.080 119.724 119.800 0.008 0.000 2.112 112 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 112 Q C 2.363 178.384 176.000 0.034 0.000 0.987 112 Q CA 1.566 57.388 55.803 0.033 0.000 0.858 112 Q CB -0.277 28.520 28.738 0.097 0.000 0.905 112 Q HN 0.319 nan 8.270 nan 0.000 0.420 113 R N 0.919 121.433 120.500 0.023 0.000 2.096 113 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 113 R C 2.255 178.553 176.300 -0.004 0.000 1.139 113 R CA 1.326 57.432 56.100 0.011 0.000 0.952 113 R CB -0.490 29.813 30.300 0.005 0.000 0.854 113 R HN 0.268 nan 8.270 nan 0.000 0.436 114 L N 1.282 122.497 121.223 -0.013 0.000 1.990 114 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 114 L C 2.293 179.123 176.870 -0.066 0.000 1.072 114 L CA 1.624 56.446 54.840 -0.030 0.000 0.755 114 L CB -0.580 41.465 42.059 -0.024 0.000 0.889 114 L HN 0.178 nan 8.230 nan 0.000 0.432 115 L N -0.443 120.733 121.223 -0.078 0.000 2.187 115 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 115 L C 2.540 179.376 176.870 -0.057 0.000 1.100 115 L CA 1.627 56.403 54.840 -0.107 0.000 0.765 115 L CB -1.158 40.843 42.059 -0.098 0.000 0.904 115 L HN 0.352 nan 8.230 nan 0.000 0.437 116 A N -0.961 121.853 122.820 -0.010 0.000 2.016 116 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 116 A C 2.241 179.821 177.584 -0.007 0.000 1.162 116 A CA 1.060 53.106 52.037 0.014 0.000 0.662 116 A CB -0.118 18.902 19.000 0.033 0.000 0.812 116 A HN 0.379 nan 8.150 nan 0.000 0.450 117 R N -1.706 118.782 120.500 -0.021 0.000 1.792 117 R HA 0.460 4.800 4.340 -0.000 0.000 0.139 117 R C 2.410 178.693 176.300 -0.029 0.000 2.091 117 R CA 0.530 56.620 56.100 -0.018 0.000 1.697 117 R CB -0.409 29.885 30.300 -0.009 0.000 1.340 117 R HN 0.240 nan 8.270 nan 0.000 0.481 118 A N 1.534 124.338 122.820 -0.028 0.000 1.874 118 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 118 A C 1.826 179.360 177.584 -0.082 0.000 1.189 118 A CA 1.198 53.228 52.037 -0.011 0.000 0.615 118 A CB -0.392 18.624 19.000 0.027 0.000 0.830 118 A HN 0.391 nan 8.150 nan 0.000 0.443 119 E N 0.024 120.094 120.200 -0.218 0.000 2.338 119 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 119 E C 0.842 177.202 176.600 -0.400 0.000 1.007 119 E CA 0.325 56.372 56.400 -0.588 0.000 0.849 119 E CB -0.054 29.318 29.700 -0.548 0.000 0.774 119 E HN 0.500 nan 8.360 nan 0.000 0.506 120 K N 1.059 121.352 120.400 -0.179 0.000 2.187 120 K HA -0.008 4.312 4.320 -0.000 0.000 0.247 120 K C 0.970 177.538 176.600 -0.053 0.000 1.019 120 K CA 0.002 56.230 56.287 -0.099 0.000 0.893 120 K CB 0.570 33.044 32.500 -0.042 0.000 1.025 120 K HN -0.214 nan 8.250 nan 0.000 0.500 121 K N 0.793 121.183 120.400 -0.017 0.000 2.089 121 K HA -0.297 4.023 4.320 -0.000 0.000 0.210 121 K C 1.935 178.548 176.600 0.022 0.000 1.048 121 K CA 1.839 58.136 56.287 0.017 0.000 0.926 121 K CB -0.324 32.183 32.500 0.011 0.000 0.714 121 K HN 0.635 nan 8.250 nan 0.000 0.448 122 A N 1.599 124.423 122.820 0.006 0.000 1.849 122 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 122 A C 2.433 180.030 177.584 0.021 0.000 1.202 122 A CA 2.352 54.393 52.037 0.008 0.000 0.629 122 A CB -1.024 17.975 19.000 -0.001 0.000 0.834 122 A HN 0.384 nan 8.150 nan 0.000 0.447 123 A N -1.668 121.167 122.820 0.026 0.000 1.854 123 A HA 0.451 4.771 4.320 -0.000 0.000 0.214 123 A C 1.378 179.004 177.584 0.070 0.000 1.192 123 A CA 1.838 53.900 52.037 0.042 0.000 0.611 123 A CB -0.788 18.238 19.000 0.043 0.000 0.832 123 A HN 1.609 nan 8.150 nan 0.000 0.442 124 G N -2.795 106.072 108.800 0.112 0.000 2.550 124 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 124 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 124 G C -0.756 174.383 174.900 0.399 0.000 1.402 124 G CA -0.028 45.187 45.100 0.192 0.000 0.784 124 G HN 0.268 nan 8.290 nan 0.000 0.482 125 K N -1.899 118.739 120.400 0.398 0.000 1.684 125 K HA 0.661 4.981 4.320 -0.000 0.000 0.298 125 K C 0.056 176.463 176.600 -0.321 0.000 0.860 125 K CA -0.148 56.319 56.287 0.300 0.000 0.413 125 K CB 1.095 33.699 32.500 0.173 0.000 3.134 125 K HN 1.398 nan 8.250 nan 0.000 1.114 126 G N 1.477 110.190 108.800 -0.146 0.000 4.713 126 G HA2 0.123 4.083 3.960 -0.000 0.000 0.227 126 G HA3 0.123 4.083 3.960 -0.000 0.000 0.227 126 G C -1.815 173.050 174.900 -0.059 0.000 2.776 126 G CA -0.251 44.749 45.100 -0.167 0.000 0.692 126 G HN 0.244 nan 8.290 nan 0.000 0.221 127 D N 0.725 121.102 120.400 -0.040 0.000 2.936 127 D HA 0.353 4.993 4.640 -0.000 0.000 0.238 127 D C -0.428 175.863 176.300 -0.016 0.000 1.248 127 D CA -0.327 53.664 54.000 -0.015 0.000 0.903 127 D CB 2.829 43.633 40.800 0.007 0.000 1.544 127 D HN 0.039 nan 8.370 nan 0.000 0.543 128 V N 4.813 124.719 119.914 -0.014 0.000 2.555 128 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 128 V C -2.035 174.057 176.094 -0.004 0.000 1.044 128 V CA -1.415 60.879 62.300 -0.011 0.000 1.026 128 V CB 1.219 33.035 31.823 -0.011 0.000 0.981 128 V HN 0.470 nan 8.190 nan 0.000 0.480 129 P HA 0.101 nan 4.420 nan 0.000 0.253 129 P C -0.154 177.147 177.300 0.000 0.000 1.170 129 P CA 0.708 63.808 63.100 -0.000 0.000 0.806 129 P CB -0.071 31.629 31.700 -0.000 0.000 0.775 130 T N 0.347 114.903 114.554 0.002 0.000 2.626 130 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 130 T C -0.907 173.796 174.700 0.005 0.000 1.194 130 T CA -0.804 61.297 62.100 0.003 0.000 1.112 130 T CB 0.981 69.851 68.868 0.002 0.000 1.714 130 T HN 0.056 nan 8.240 nan 0.000 0.457 131 K N 1.609 122.012 120.400 0.005 0.000 2.473 131 K HA 0.544 4.864 4.320 -0.000 0.000 0.246 131 K C -1.066 175.538 176.600 0.008 0.000 1.011 131 K CA -0.349 55.941 56.287 0.007 0.000 0.984 131 K CB 0.352 32.856 32.500 0.006 0.000 1.250 131 K HN 0.647 nan 8.250 nan 0.000 0.454 132 R N 2.348 122.854 120.500 0.010 0.000 2.710 132 R HA 0.401 4.741 4.340 -0.000 0.000 0.270 132 R C -2.590 173.720 176.300 0.016 0.000 1.021 132 R CA -1.896 54.212 56.100 0.013 0.000 0.889 132 R CB 1.447 31.755 30.300 0.013 0.000 1.243 132 R HN 0.332 nan 8.270 nan 0.000 0.464 133 P HA 0.144 nan 4.420 nan 0.000 0.266 133 P C -2.475 174.842 177.300 0.029 0.000 1.215 133 P CA -1.043 62.071 63.100 0.023 0.000 0.763 133 P CB 0.002 31.717 31.700 0.025 0.000 0.806 134 P HA 0.126 nan 4.420 nan 0.000 0.271 134 P C -0.628 176.708 177.300 0.060 0.000 1.220 134 P CA 0.131 63.256 63.100 0.041 0.000 0.768 134 P CB 0.518 32.241 31.700 0.039 0.000 0.848 135 V N 0.632 120.595 119.914 0.081 0.000 3.216 135 V HA 0.356 4.476 4.120 -0.000 0.000 0.302 135 V C 0.524 176.741 176.094 0.205 0.000 1.286 135 V CA -1.091 61.277 62.300 0.114 0.000 1.048 135 V CB 0.997 32.871 31.823 0.084 0.000 1.081 135 V HN 0.113 nan 8.190 nan 0.000 0.442 136 L N 0.913 122.289 121.223 0.255 0.000 2.064 136 L HA 0.209 4.549 4.340 -0.000 0.000 0.210 136 L C 1.685 178.679 176.870 0.208 0.000 0.881 136 L CA 1.998 57.032 54.840 0.323 0.000 1.719 136 L CB -1.226 40.898 42.059 0.108 0.000 1.490 136 L HN 1.200 nan 8.230 nan 0.000 0.622 137 R N -1.777 118.809 120.500 0.143 0.000 2.486 137 R HA 0.323 4.663 4.340 -0.000 0.000 0.200 137 R C -0.683 175.660 176.300 0.072 0.000 0.729 137 R CA 0.060 56.227 56.100 0.113 0.000 0.920 137 R CB -1.075 29.321 30.300 0.160 0.000 1.234 137 R HN 0.328 nan 8.270 nan 0.000 0.628 138 A N 1.090 123.942 122.820 0.052 0.000 2.409 138 A HA 0.682 5.002 4.320 -0.000 0.000 0.262 138 A C 0.869 178.471 177.584 0.030 0.000 1.113 138 A CA 0.547 52.602 52.037 0.029 0.000 0.790 138 A CB 0.319 19.329 19.000 0.017 0.000 1.046 138 A HN 1.135 nan 8.150 nan 0.000 0.496 139 G N 0.724 109.538 108.800 0.023 0.000 2.907 139 G HA2 0.181 4.141 3.960 -0.000 0.000 0.686 139 G HA3 0.181 4.141 3.960 -0.000 0.000 0.686 139 G C 0.455 175.380 174.900 0.042 0.000 1.115 139 G CA -0.020 45.096 45.100 0.027 0.000 0.760 139 G HN 2.116 nan 8.290 nan 0.000 0.620 140 V N -0.165 119.777 119.914 0.047 0.000 2.313 140 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 140 V C 2.369 178.545 176.094 0.136 0.000 1.070 140 V CA 2.633 64.983 62.300 0.083 0.000 1.057 140 V CB -0.595 31.292 31.823 0.106 0.000 0.653 140 V HN 0.743 nan 8.190 nan 0.000 0.450 141 N N 0.920 119.682 118.700 0.103 0.000 2.058 141 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 141 N C 1.975 177.530 175.510 0.075 0.000 1.037 141 N CA 2.437 55.539 53.050 0.086 0.000 0.848 141 N CB -1.045 37.473 38.487 0.052 0.000 1.021 141 N HN 0.650 nan 8.380 nan 0.000 0.422 142 T N 1.616 116.207 114.554 0.062 0.000 2.746 142 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 142 T C 2.217 176.957 174.700 0.066 0.000 1.039 142 T CA 1.510 63.644 62.100 0.057 0.000 1.142 142 T CB -0.501 68.397 68.868 0.051 0.000 0.866 142 T HN 0.253 nan 8.240 nan 0.000 0.444 143 V N 0.738 120.695 119.914 0.072 0.000 2.407 143 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 143 V C 2.312 178.459 176.094 0.087 0.000 1.055 143 V CA 2.084 64.427 62.300 0.071 0.000 1.049 143 V CB -1.775 30.078 31.823 0.051 0.000 0.662 143 V HN 0.385 nan 8.190 nan 0.000 0.455 144 T N 0.004 114.639 114.554 0.134 0.000 2.643 144 T HA -0.201 4.149 4.350 -0.000 0.000 0.264 144 T C 1.979 176.749 174.700 0.117 0.000 1.045 144 T CA 2.480 64.698 62.100 0.197 0.000 1.155 144 T CB -0.771 68.298 68.868 0.335 0.000 0.863 144 T HN 0.653 nan 8.240 nan 0.000 0.420 145 T N 1.621 116.224 114.554 0.081 0.000 2.737 145 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 145 T C 1.921 176.648 174.700 0.044 0.000 1.040 145 T CA 1.149 63.278 62.100 0.048 0.000 1.142 145 T CB -0.512 68.376 68.868 0.034 0.000 0.861 145 T HN 0.150 nan 8.240 nan 0.000 0.456 146 L N 1.738 122.992 121.223 0.050 0.000 1.989 146 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 146 L C 2.700 179.593 176.870 0.039 0.000 1.071 146 L CA 2.290 57.155 54.840 0.041 0.000 0.749 146 L CB -0.862 41.226 42.059 0.048 0.000 0.890 146 L HN 0.351 nan 8.230 nan 0.000 0.431 147 V N -3.005 116.940 119.914 0.051 0.000 2.343 147 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 147 V C 2.202 178.321 176.094 0.041 0.000 1.051 147 V CA 1.849 64.177 62.300 0.048 0.000 1.036 147 V CB -1.216 30.640 31.823 0.055 0.000 0.654 147 V HN 0.578 nan 8.190 nan 0.000 0.451 148 E N 1.240 121.467 120.200 0.045 0.000 2.097 148 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 148 E C 2.038 178.650 176.600 0.021 0.000 1.000 148 E CA 1.629 58.048 56.400 0.032 0.000 0.804 148 E CB -0.394 29.323 29.700 0.028 0.000 0.740 148 E HN 0.636 nan 8.360 nan 0.000 0.454 149 N N 0.760 119.471 118.700 0.020 0.000 2.519 149 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 149 N C -0.052 175.463 175.510 0.009 0.000 1.062 149 N CA 0.741 53.798 53.050 0.012 0.000 0.910 149 N CB 0.032 38.525 38.487 0.010 0.000 0.958 149 N HN 0.163 nan 8.380 nan 0.000 0.445 150 K N -0.985 119.423 120.400 0.013 0.000 3.160 150 K HA -0.215 4.105 4.320 -0.000 0.000 0.280 150 K C 0.060 176.662 176.600 0.003 0.000 1.154 150 K CA 0.775 57.069 56.287 0.011 0.000 0.822 150 K CB -1.222 31.283 32.500 0.008 0.000 1.239 150 K HN 0.290 nan 8.250 nan 0.000 0.489 151 K N -0.030 120.371 120.400 0.001 0.000 2.399 151 K HA 0.238 4.558 4.320 -0.000 0.000 0.204 151 K C 0.196 176.788 176.600 -0.015 0.000 1.023 151 K CA 0.309 56.587 56.287 -0.015 0.000 1.127 151 K CB 1.031 33.519 32.500 -0.020 0.000 0.856 151 K HN 0.284 nan 8.250 nan 0.000 0.514 152 A N 1.674 124.499 122.820 0.008 0.000 2.343 152 A HA 0.103 4.423 4.320 -0.000 0.000 0.305 152 A C 0.939 178.536 177.584 0.022 0.000 1.308 152 A CA -0.422 51.630 52.037 0.024 0.000 0.949 152 A CB 0.423 19.451 19.000 0.046 0.000 1.148 152 A HN 0.082 nan 8.150 nan 0.000 0.545 153 Q N 0.611 120.415 119.800 0.007 0.000 2.046 153 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 153 Q C -0.065 175.965 176.000 0.050 0.000 0.975 153 Q CA 1.246 57.059 55.803 0.016 0.000 0.836 153 Q CB -0.131 28.602 28.738 -0.009 0.000 0.896 153 Q HN 0.676 nan 8.270 nan 0.000 0.428 154 L N -0.216 121.056 121.223 0.082 0.000 2.464 154 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 154 L C -1.423 175.511 176.870 0.107 0.000 0.965 154 L CA -0.724 54.170 54.840 0.091 0.000 0.833 154 L CB 2.305 44.421 42.059 0.095 0.000 1.296 154 L HN -0.263 nan 8.230 nan 0.000 0.405 155 V N 4.617 124.593 119.914 0.103 0.000 2.483 155 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 155 V C -0.146 176.003 176.094 0.092 0.000 1.035 155 V CA -0.663 61.701 62.300 0.106 0.000 0.896 155 V CB 1.719 33.614 31.823 0.120 0.000 0.986 155 V HN 0.641 nan 8.190 nan 0.000 0.447 156 V N 3.583 123.536 119.914 0.065 0.000 2.532 156 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 156 V C -0.590 175.530 176.094 0.043 0.000 1.041 156 V CA -0.461 61.867 62.300 0.045 0.000 0.926 156 V CB 1.645 33.476 31.823 0.013 0.000 0.992 156 V HN 0.608 nan 8.190 nan 0.000 0.457 157 I N 3.560 124.162 120.570 0.054 0.000 2.499 157 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 157 I C 0.506 176.640 176.117 0.028 0.000 1.048 157 I CA -0.690 60.628 61.300 0.030 0.000 1.062 157 I CB 1.383 39.420 38.000 0.062 0.000 1.238 157 I HN 0.952 nan 8.210 nan 0.000 0.426 158 A N 5.125 127.947 122.820 0.005 0.000 2.440 158 A HA 0.157 4.477 4.320 -0.000 0.000 0.251 158 A C 1.300 178.900 177.584 0.027 0.000 1.089 158 A CA 0.017 52.066 52.037 0.020 0.000 0.779 158 A CB -0.018 18.982 19.000 0.001 0.000 1.022 158 A HN 0.909 nan 8.150 nan 0.000 0.492 159 H N 1.935 121.003 119.070 -0.003 0.000 2.293 159 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 159 H C -0.003 175.322 175.328 -0.005 0.000 1.082 159 H CA 1.897 57.945 56.048 -0.001 0.000 1.308 159 H CB 0.152 29.916 29.762 0.002 0.000 1.375 159 H HN 0.806 nan 8.280 nan 0.000 0.495 160 D N 1.733 122.173 120.400 0.068 0.000 2.608 160 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 160 D C -0.136 176.152 176.300 -0.021 0.000 1.123 160 D CA -0.241 53.786 54.000 0.044 0.000 1.030 160 D CB -0.220 40.653 40.800 0.122 0.000 1.093 160 D HN -0.046 nan 8.370 nan 0.000 0.497 161 V N 2.048 121.916 119.914 -0.077 0.000 2.617 161 V HA 0.081 4.201 4.120 -0.000 0.000 0.298 161 V C 1.557 177.623 176.094 -0.046 0.000 1.048 161 V CA -0.799 61.467 62.300 -0.056 0.000 0.964 161 V CB 1.581 33.362 31.823 -0.070 0.000 1.004 161 V HN 0.374 nan 8.190 nan 0.000 0.466 162 D N 4.634 125.019 120.400 -0.026 0.000 2.327 162 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 162 D C -1.228 175.061 176.300 -0.019 0.000 1.036 162 D CA 1.213 55.203 54.000 -0.016 0.000 0.897 162 D CB -1.808 38.987 40.800 -0.008 0.000 1.117 162 D HN 0.504 nan 8.370 nan 0.000 0.471 163 P HA 0.204 nan 4.420 nan 0.000 0.278 163 P C 0.752 178.033 177.300 -0.032 0.000 1.258 163 P CA -0.613 62.475 63.100 -0.020 0.000 0.811 163 P CB 0.695 32.391 31.700 -0.007 0.000 1.063 164 I N -1.470 119.075 120.570 -0.042 0.000 3.793 164 I HA 0.048 4.218 4.170 -0.000 0.000 0.315 164 I C 0.835 176.942 176.117 -0.016 0.000 1.275 164 I CA 0.770 62.038 61.300 -0.052 0.000 1.214 164 I CB -1.018 36.932 38.000 -0.083 0.000 1.018 164 I HN 0.118 nan 8.210 nan 0.000 0.439 165 E N 1.992 122.198 120.200 0.009 0.000 2.097 165 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 165 E C 2.216 178.876 176.600 0.100 0.000 1.000 165 E CA 1.277 57.704 56.400 0.044 0.000 0.804 165 E CB -0.557 29.163 29.700 0.032 0.000 0.740 165 E HN 0.605 nan 8.360 nan 0.000 0.454 166 L N 0.280 121.550 121.223 0.078 0.000 1.976 166 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 166 L C 2.439 179.384 176.870 0.126 0.000 1.071 166 L CA 1.369 56.283 54.840 0.124 0.000 0.746 166 L CB -0.180 41.915 42.059 0.060 0.000 0.890 166 L HN 0.051 nan 8.230 nan 0.000 0.432 167 V N -1.204 118.684 119.914 -0.043 0.000 2.788 167 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 167 V C 2.362 178.206 176.094 -0.417 0.000 1.068 167 V CA 1.255 63.407 62.300 -0.247 0.000 1.090 167 V CB 0.661 32.379 31.823 -0.177 0.000 0.710 167 V HN 0.393 nan 8.190 nan 0.000 0.467 168 V N 1.382 121.191 119.914 -0.174 0.000 2.380 168 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 168 V C 2.254 178.249 176.094 -0.165 0.000 1.063 168 V CA 3.027 65.249 62.300 -0.129 0.000 1.055 168 V CB -0.681 31.136 31.823 -0.011 0.000 0.657 168 V HN 0.834 nan 8.190 nan 0.000 0.455 169 F N -0.509 119.401 119.950 -0.066 0.000 2.293 169 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 169 F C 1.847 177.590 175.800 -0.096 0.000 1.086 169 F CA 1.462 59.421 58.000 -0.069 0.000 1.375 169 F CB -1.164 37.807 39.000 -0.049 0.000 1.045 169 F HN 0.160 nan 8.300 nan 0.000 0.516 170 L N 0.758 121.428 121.223 -0.922 0.000 1.971 170 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 170 L C -0.005 176.610 176.870 -0.424 0.000 1.072 170 L CA 1.708 56.194 54.840 -0.591 0.000 0.758 170 L CB -2.450 39.252 42.059 -0.594 0.000 0.889 170 L HN 0.110 nan 8.230 nan 0.000 0.433 171 P HA -0.267 nan 4.420 nan 0.000 0.217 171 P C 1.469 178.485 177.300 -0.474 0.000 1.158 171 P CA 2.281 64.912 63.100 -0.781 0.000 0.887 171 P CB -0.068 31.282 31.700 -0.584 0.000 0.792 172 A N -1.104 121.574 122.820 -0.237 0.000 1.873 172 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 172 A C 2.183 179.728 177.584 -0.064 0.000 1.186 172 A CA 1.502 53.475 52.037 -0.108 0.000 0.616 172 A CB -1.659 17.319 19.000 -0.037 0.000 0.823 172 A HN 0.154 nan 8.150 nan 0.000 0.442 173 L N 0.069 121.270 121.223 -0.038 0.000 2.012 173 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 173 L C 2.524 179.390 176.870 -0.007 0.000 1.073 173 L CA 2.187 57.035 54.840 0.015 0.000 0.748 173 L CB -0.949 41.166 42.059 0.093 0.000 0.891 173 L HN 0.502 nan 8.230 nan 0.000 0.431 174 C N 0.200 119.466 119.300 -0.056 0.000 2.413 174 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 174 C C 2.859 177.882 174.990 0.055 0.000 1.228 174 C CA 1.230 60.252 59.018 0.007 0.000 1.731 174 C CB -1.267 26.482 27.740 0.015 0.000 2.042 174 C HN 0.662 nan 8.230 nan 0.000 0.468 175 R N 1.151 121.675 120.500 0.040 0.000 2.091 175 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 175 R C 2.103 178.428 176.300 0.043 0.000 1.136 175 R CA 1.582 57.724 56.100 0.070 0.000 0.959 175 R CB -0.559 29.782 30.300 0.069 0.000 0.856 175 R HN 0.317 nan 8.270 nan 0.000 0.437 176 K N 1.044 121.459 120.400 0.024 0.000 2.026 176 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 176 K C 2.064 178.680 176.600 0.027 0.000 1.048 176 K CA 1.597 57.898 56.287 0.023 0.000 0.929 176 K CB -0.193 32.318 32.500 0.018 0.000 0.713 176 K HN 0.243 nan 8.250 nan 0.000 0.439 177 M N -0.440 119.178 119.600 0.030 0.000 2.346 177 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 177 M C 1.231 177.552 176.300 0.035 0.000 1.064 177 M CA 1.487 56.806 55.300 0.032 0.000 1.083 177 M CB -1.232 31.390 32.600 0.036 0.000 1.399 177 M HN 0.459 nan 8.290 nan 0.000 0.435 178 G N 0.830 109.655 108.800 0.042 0.000 2.179 178 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.257 178 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.257 178 G C 0.119 175.048 174.900 0.049 0.000 1.010 178 G CA 0.428 45.554 45.100 0.043 0.000 0.736 178 G HN 0.464 nan 8.290 nan 0.000 0.513 179 V N 0.955 120.908 119.914 0.064 0.000 2.394 179 V HA 0.695 4.815 4.120 -0.000 0.000 0.282 179 V C -1.909 174.255 176.094 0.116 0.000 1.031 179 V CA -2.247 60.097 62.300 0.074 0.000 0.881 179 V CB 1.601 33.465 31.823 0.068 0.000 0.982 179 V HN 0.081 nan 8.190 nan 0.000 0.451 180 P HA 0.258 nan 4.420 nan 0.000 0.271 180 P C -1.703 175.670 177.300 0.122 0.000 1.216 180 P CA 0.322 63.466 63.100 0.073 0.000 0.771 180 P CB 0.138 31.841 31.700 0.005 0.000 0.864 181 Y N 0.912 121.213 120.300 0.002 0.000 2.446 181 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 181 Y C -1.072 174.827 175.900 -0.002 0.000 0.984 181 Y CA -1.700 56.398 58.100 -0.004 0.000 1.058 181 Y CB 0.724 39.172 38.460 -0.019 0.000 1.220 181 Y HN 0.425 nan 8.280 nan 0.000 0.455 182 C N 6.384 125.619 119.300 -0.108 0.000 2.507 182 C HA 0.627 5.087 4.460 -0.000 0.000 0.319 182 C C -0.426 174.565 174.990 0.002 0.000 1.208 182 C CA -0.846 58.090 59.018 -0.136 0.000 1.619 182 C CB 0.594 28.285 27.740 -0.082 0.000 2.230 182 C HN 0.943 nan 8.230 nan 0.000 0.492 183 I N 6.615 127.187 120.570 0.003 0.000 2.441 183 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 183 I C -0.325 175.814 176.117 0.037 0.000 1.049 183 I CA -0.040 61.298 61.300 0.064 0.000 1.381 183 I CB 0.958 39.015 38.000 0.096 0.000 1.409 183 I HN 0.573 nan 8.210 nan 0.000 0.523 184 I N 8.399 128.997 120.570 0.046 0.000 2.441 184 I HA 0.202 4.372 4.170 -0.000 0.000 0.295 184 I C 1.177 177.329 176.117 0.058 0.000 0.994 184 I CA -0.574 60.746 61.300 0.033 0.000 1.144 184 I CB 1.823 39.831 38.000 0.014 0.000 1.314 184 I HN 0.562 nan 8.210 nan 0.000 0.445 185 K N 4.861 125.283 120.400 0.036 0.000 2.034 185 K HA -0.109 4.211 4.320 -0.000 0.000 0.214 185 K C 0.798 177.439 176.600 0.068 0.000 1.051 185 K CA 0.983 57.292 56.287 0.037 0.000 0.931 185 K CB -0.444 32.052 32.500 -0.007 0.000 0.715 185 K HN 0.737 nan 8.250 nan 0.000 0.446 186 G N 1.650 110.473 108.800 0.040 0.000 2.557 186 G HA2 0.241 4.201 3.960 -0.000 0.000 0.310 186 G HA3 0.241 4.201 3.960 -0.000 0.000 0.310 186 G C 0.740 175.642 174.900 0.002 0.000 1.328 186 G CA -0.545 44.573 45.100 0.030 0.000 0.945 186 G HN -0.026 nan 8.290 nan 0.000 0.494 187 K N 2.026 122.427 120.400 0.003 0.000 2.113 187 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 187 K C 2.052 178.630 176.600 -0.037 0.000 1.047 187 K CA 1.754 58.030 56.287 -0.019 0.000 0.928 187 K CB -0.756 31.739 32.500 -0.009 0.000 0.716 187 K HN 0.443 nan 8.250 nan 0.000 0.446 188 A N 1.792 124.603 122.820 -0.015 0.000 1.902 188 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 188 A C 2.389 179.955 177.584 -0.029 0.000 1.181 188 A CA 1.486 53.522 52.037 -0.002 0.000 0.623 188 A CB -0.464 18.556 19.000 0.034 0.000 0.818 188 A HN 0.440 nan 8.150 nan 0.000 0.443 189 R N -0.932 119.546 120.500 -0.036 0.000 2.094 189 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 189 R C 2.119 178.077 176.300 -0.571 0.000 1.137 189 R CA 1.471 57.459 56.100 -0.186 0.000 0.943 189 R CB -0.670 29.623 30.300 -0.013 0.000 0.850 189 R HN 0.419 nan 8.270 nan 0.000 0.433 190 L N 0.732 121.795 121.223 -0.268 0.000 2.013 190 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 190 L C 2.263 178.993 176.870 -0.235 0.000 1.073 190 L CA 2.317 57.020 54.840 -0.229 0.000 0.753 190 L CB -1.686 40.305 42.059 -0.114 0.000 0.890 190 L HN 0.368 nan 8.230 nan 0.000 0.432 191 G N -0.771 107.928 108.800 -0.169 0.000 2.476 191 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.218 191 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.218 191 G C 1.406 176.249 174.900 -0.096 0.000 1.164 191 G CA 1.308 46.345 45.100 -0.105 0.000 0.768 191 G HN 0.727 nan 8.290 nan 0.000 0.560 192 H N 1.208 120.265 119.070 -0.022 0.000 2.353 192 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 192 H C 2.320 177.653 175.328 0.009 0.000 1.090 192 H CA 1.486 57.525 56.048 -0.015 0.000 1.327 192 H CB -0.734 29.024 29.762 -0.006 0.000 1.383 192 H HN 0.340 nan 8.280 nan 0.000 0.508 193 L N 1.226 122.327 121.223 -0.204 0.000 2.131 193 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 193 L C 2.177 179.060 176.870 0.021 0.000 1.092 193 L CA 1.948 56.792 54.840 0.006 0.000 0.759 193 L CB -1.766 40.253 42.059 -0.066 0.000 0.903 193 L HN 0.460 nan 8.230 nan 0.000 0.435 194 V N -2.812 117.090 119.914 -0.020 0.000 2.913 194 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 194 V C 1.477 177.627 176.094 0.093 0.000 1.098 194 V CA 1.222 63.532 62.300 0.017 0.000 1.121 194 V CB -1.659 30.155 31.823 -0.015 0.000 0.714 194 V HN 0.851 nan 8.190 nan 0.000 0.487 195 H N 0.778 119.856 119.070 0.013 0.000 2.889 195 H HA -0.165 4.391 4.556 -0.000 0.000 0.324 195 H C 0.633 175.973 175.328 0.019 0.000 1.274 195 H CA 1.044 57.108 56.048 0.027 0.000 1.176 195 H CB -0.727 29.047 29.762 0.022 0.000 1.479 195 H HN 0.739 nan 8.280 nan 0.000 0.438 196 R N -0.681 119.676 120.500 -0.238 0.000 4.791 196 R HA 0.009 4.349 4.340 -0.000 0.000 0.145 196 R C 0.085 176.335 176.300 -0.084 0.000 0.846 196 R CA 0.304 56.325 56.100 -0.131 0.000 0.520 196 R CB -0.328 29.956 30.300 -0.027 0.000 1.968 196 R HN 0.138 nan 8.270 nan 0.000 0.343 197 K N 0.443 120.815 120.400 -0.047 0.000 2.312 197 K HA 0.328 4.648 4.320 -0.000 0.000 0.223 197 K C 0.306 176.886 176.600 -0.034 0.000 1.043 197 K CA 1.162 57.429 56.287 -0.033 0.000 0.981 197 K CB -0.282 32.205 32.500 -0.023 0.000 1.142 197 K HN 0.549 nan 8.250 nan 0.000 0.463 198 T N -1.352 113.184 114.554 -0.030 0.000 2.722 198 T HA 0.429 4.779 4.350 -0.000 0.000 0.314 198 T C -1.961 172.719 174.700 -0.033 0.000 1.675 198 T CA -0.610 61.470 62.100 -0.033 0.000 1.003 198 T CB 0.559 69.414 68.868 -0.022 0.000 1.602 198 T HN 0.307 nan 8.240 nan 0.000 0.496 199 C N 1.738 121.015 119.300 -0.039 0.000 3.113 199 C HA 0.482 4.942 4.460 -0.000 0.000 0.376 199 C C 1.733 176.704 174.990 -0.031 0.000 1.077 199 C CA -0.057 58.943 59.018 -0.030 0.000 1.253 199 C CB 1.238 28.956 27.740 -0.036 0.000 1.637 199 C HN 1.112 nan 8.230 nan 0.000 0.535 200 T N -1.212 113.329 114.554 -0.023 0.000 2.896 200 T HA 0.187 4.537 4.350 -0.000 0.000 0.263 200 T C 0.609 175.290 174.700 -0.031 0.000 1.050 200 T CA 1.594 63.678 62.100 -0.026 0.000 1.140 200 T CB -0.087 68.768 68.868 -0.022 0.000 0.877 200 T HN 1.081 nan 8.240 nan 0.000 0.457 201 T N -1.519 113.021 114.554 -0.024 0.000 2.840 201 T HA 0.641 4.991 4.350 -0.000 0.000 0.317 201 T C -1.629 173.069 174.700 -0.004 0.000 1.401 201 T CA -0.827 61.260 62.100 -0.021 0.000 1.028 201 T CB 2.010 70.853 68.868 -0.042 0.000 1.317 201 T HN 0.175 nan 8.240 nan 0.000 0.495 202 V N 0.156 120.075 119.914 0.009 0.000 3.048 202 V HA 0.889 5.009 4.120 -0.000 0.000 0.303 202 V C -0.788 175.340 176.094 0.057 0.000 1.214 202 V CA -0.735 61.582 62.300 0.027 0.000 0.984 202 V CB 2.050 33.874 31.823 0.001 0.000 1.054 202 V HN 1.576 nan 8.190 nan 0.000 0.430 203 A N 3.090 125.966 122.820 0.094 0.000 2.457 203 A HA 0.754 5.074 4.320 -0.000 0.000 0.283 203 A C -1.148 176.560 177.584 0.207 0.000 1.166 203 A CA -0.376 51.736 52.037 0.125 0.000 0.740 203 A CB 0.622 19.676 19.000 0.090 0.000 1.181 203 A HN 0.643 nan 8.150 nan 0.000 0.446 204 F N 2.685 122.645 119.950 0.017 0.000 2.541 204 F HA 0.251 4.778 4.527 -0.000 0.000 0.378 204 F C 1.558 177.368 175.800 0.016 0.000 1.068 204 F CA 0.650 58.659 58.000 0.015 0.000 1.199 204 F CB 0.886 39.893 39.000 0.012 0.000 1.091 204 F HN 0.643 nan 8.300 nan 0.000 0.555 205 T N 2.986 117.355 114.554 -0.309 0.000 2.770 205 T HA -0.146 4.204 4.350 -0.000 0.000 0.258 205 T C 1.100 175.546 174.700 -0.424 0.000 1.039 205 T CA 0.936 62.861 62.100 -0.291 0.000 1.143 205 T CB -0.129 68.610 68.868 -0.216 0.000 0.866 205 T HN 0.563 nan 8.240 nan 0.000 0.428 206 Q N 1.720 121.034 119.800 -0.810 0.000 2.936 206 Q HA 0.263 4.603 4.340 -0.000 0.000 0.383 206 Q C 0.960 176.569 176.000 -0.652 0.000 1.167 206 Q CA -0.277 55.168 55.803 -0.598 0.000 1.038 206 Q CB -0.051 28.435 28.738 -0.420 0.000 1.409 206 Q HN 0.197 nan 8.270 nan 0.000 0.448 207 V N 0.710 120.398 119.914 -0.376 0.000 2.317 207 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 207 V C 0.897 177.059 176.094 0.113 0.000 1.065 207 V CA 1.626 64.014 62.300 0.147 0.000 1.049 207 V CB -0.413 31.509 31.823 0.165 0.000 0.651 207 V HN 0.646 nan 8.190 nan 0.000 0.450 208 N N 1.302 120.006 118.700 0.007 0.000 2.671 208 N HA 0.107 4.847 4.740 -0.000 0.000 0.274 208 N C 0.516 176.031 175.510 0.007 0.000 1.188 208 N CA 0.360 53.419 53.050 0.014 0.000 1.065 208 N CB 0.605 39.088 38.487 -0.006 0.000 1.415 208 N HN 0.677 nan 8.380 nan 0.000 0.511 209 S N 1.356 117.090 115.700 0.056 0.000 3.884 209 S HA 0.191 4.661 4.470 -0.000 0.000 0.212 209 S C 1.237 175.865 174.600 0.047 0.000 1.037 209 S CA -0.405 57.831 58.200 0.059 0.000 1.611 209 S CB 0.407 63.684 63.200 0.128 0.000 0.898 209 S HN 0.349 nan 8.310 nan 0.000 0.672 210 E N 1.418 121.649 120.200 0.051 0.000 2.070 210 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 210 E C 1.162 177.785 176.600 0.038 0.000 1.004 210 E CA 1.558 57.981 56.400 0.038 0.000 0.805 210 E CB -0.335 29.387 29.700 0.037 0.000 0.744 210 E HN 0.522 nan 8.360 nan 0.000 0.451 211 D N 1.281 121.712 120.400 0.051 0.000 2.363 211 D HA -0.046 4.594 4.640 -0.000 0.000 0.226 211 D C 0.241 176.569 176.300 0.047 0.000 1.020 211 D CA 0.290 54.318 54.000 0.047 0.000 0.892 211 D CB -0.105 40.727 40.800 0.053 0.000 0.900 211 D HN 0.260 nan 8.370 nan 0.000 0.531 212 K N -0.174 120.254 120.400 0.046 0.000 2.580 212 K HA 0.039 4.359 4.320 -0.000 0.000 0.278 212 K C 1.267 177.881 176.600 0.024 0.000 0.960 212 K CA 0.772 57.080 56.287 0.033 0.000 0.988 212 K CB 0.374 32.887 32.500 0.022 0.000 0.887 212 K HN 0.001 nan 8.250 nan 0.000 0.509 213 G N 2.063 110.874 108.800 0.019 0.000 3.548 213 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.224 213 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.224 213 G C 1.310 176.219 174.900 0.014 0.000 1.351 213 G CA 0.970 46.078 45.100 0.014 0.000 0.905 213 G HN 1.122 nan 8.290 nan 0.000 0.561 214 A N 0.554 123.384 122.820 0.016 0.000 1.940 214 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 214 A C 2.409 180.004 177.584 0.018 0.000 1.176 214 A CA 2.407 54.453 52.037 0.016 0.000 0.631 214 A CB -0.342 18.669 19.000 0.017 0.000 0.814 214 A HN 1.292 nan 8.150 nan 0.000 0.446 215 L N -0.385 120.854 121.223 0.026 0.000 2.005 215 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 215 L C 2.675 179.557 176.870 0.020 0.000 1.072 215 L CA 2.434 57.292 54.840 0.030 0.000 0.744 215 L CB -1.376 40.713 42.059 0.049 0.000 0.895 215 L HN 0.405 nan 8.230 nan 0.000 0.433 216 A N 0.453 123.284 122.820 0.017 0.000 1.927 216 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 216 A C 2.406 179.993 177.584 0.005 0.000 1.185 216 A CA 2.414 54.457 52.037 0.011 0.000 0.639 216 A CB -0.715 18.290 19.000 0.009 0.000 0.820 216 A HN 0.578 nan 8.150 nan 0.000 0.451 217 K N -0.894 119.509 120.400 0.005 0.000 2.044 217 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 217 K C 1.921 178.520 176.600 -0.003 0.000 1.049 217 K CA 1.751 58.038 56.287 0.001 0.000 0.927 217 K CB -0.350 32.151 32.500 0.001 0.000 0.713 217 K HN 0.356 nan 8.250 nan 0.000 0.443 218 L N 0.921 122.143 121.223 -0.001 0.000 2.042 218 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 218 L C 2.007 178.869 176.870 -0.014 0.000 1.076 218 L CA 1.504 56.340 54.840 -0.007 0.000 0.749 218 L CB -0.435 41.623 42.059 -0.001 0.000 0.893 218 L HN 0.049 nan 8.230 nan 0.000 0.432 219 V N -0.175 119.735 119.914 -0.007 0.000 2.287 219 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 219 V C 2.586 178.669 176.094 -0.018 0.000 1.053 219 V CA 2.180 64.473 62.300 -0.012 0.000 1.027 219 V CB -0.831 30.992 31.823 -0.000 0.000 0.646 219 V HN 0.623 nan 8.190 nan 0.000 0.447 220 E N 0.200 120.393 120.200 -0.012 0.000 2.058 220 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 220 E C 2.261 178.849 176.600 -0.019 0.000 0.997 220 E CA 1.478 57.870 56.400 -0.013 0.000 0.801 220 E CB -0.267 29.429 29.700 -0.007 0.000 0.746 220 E HN 0.560 nan 8.360 nan 0.000 0.450 221 A N 1.552 124.360 122.820 -0.021 0.000 1.908 221 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 221 A C 2.253 179.814 177.584 -0.038 0.000 1.181 221 A CA 1.818 53.840 52.037 -0.025 0.000 0.627 221 A CB -0.946 18.040 19.000 -0.023 0.000 0.818 221 A HN 0.565 nan 8.150 nan 0.000 0.445 222 I N -2.692 117.846 120.570 -0.052 0.000 2.286 222 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 222 I C 1.333 177.403 176.117 -0.077 0.000 1.104 222 I CA 0.489 61.739 61.300 -0.083 0.000 1.397 222 I CB -0.303 37.623 38.000 -0.123 0.000 1.072 222 I HN 0.112 nan 8.210 nan 0.000 0.417 223 R N 0.000 120.467 120.500 -0.054 0.000 2.786 223 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 223 R CA 0.000 56.079 56.100 -0.034 0.000 0.921 223 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535