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 3bbo_1_P DATA FIRST_RESID 90 DATA SEQUENCE MRHGRKVPKL NRPPDQRRAL LRGLTTQLLK HGRIKTTKAR ARAVRKYVDK DATA SEQUENCE MITMAKDGSL HKRRQALGFI YEKQIVHALF AEVPDRYGER NGGYTRIIRT DATA SEQUENCE LPRRGDNAPM AYIELV 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 90 M HA 0.000 nan 4.480 nan 0.000 0.227 90 M C 0.000 176.353 176.300 0.088 0.000 1.140 90 M CA 0.000 55.336 55.300 0.060 0.000 0.988 90 M CB 0.000 32.638 32.600 0.063 0.000 1.302 91 R N 3.222 123.753 120.500 0.052 0.000 2.370 91 R HA 0.210 4.550 4.340 0.000 0.000 0.309 91 R C -0.670 175.708 176.300 0.131 0.000 1.059 91 R CA -0.107 56.012 56.100 0.032 0.000 0.981 91 R CB -0.410 29.895 30.300 0.010 0.000 0.972 91 R HN 0.815 nan 8.270 nan 0.000 0.437 92 H N 1.505 120.577 119.070 0.003 0.000 3.276 92 H HA 0.011 4.567 4.556 0.000 0.000 0.247 92 H C 1.093 176.423 175.328 0.003 0.000 0.991 92 H CA 0.449 56.499 56.048 0.002 0.000 1.431 92 H CB 0.162 29.925 29.762 0.002 0.000 1.548 92 H HN 0.934 nan 8.280 nan 0.000 0.513 93 G N 3.276 112.143 108.800 0.112 0.000 2.370 93 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 93 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 93 G C -0.022 174.907 174.900 0.050 0.000 1.122 93 G CA -0.332 44.805 45.100 0.062 0.000 0.963 93 G HN 0.688 nan 8.290 nan 0.000 0.500 94 R N 0.019 120.547 120.500 0.047 0.000 2.457 94 R HA 0.704 5.044 4.340 0.000 0.000 0.284 94 R C 0.101 176.419 176.300 0.030 0.000 1.024 94 R CA -0.211 55.911 56.100 0.036 0.000 1.025 94 R CB 0.583 30.904 30.300 0.035 0.000 1.063 94 R HN 0.450 nan 8.270 nan 0.000 0.493 95 K N 0.532 120.950 120.400 0.030 0.000 2.578 95 K HA 0.303 4.623 4.320 0.000 0.000 0.269 95 K C -1.304 175.323 176.600 0.045 0.000 0.941 95 K CA -0.895 55.412 56.287 0.032 0.000 0.847 95 K CB 1.450 33.965 32.500 0.026 0.000 1.397 95 K HN 0.306 nan 8.250 nan 0.000 0.422 96 V N 0.781 120.729 119.914 0.057 0.000 3.677 96 V HA -0.124 3.996 4.120 0.000 0.000 0.479 96 V C -1.966 174.163 176.094 0.059 0.000 0.682 96 V CA 0.202 62.555 62.300 0.088 0.000 1.977 96 V CB -1.274 30.633 31.823 0.140 0.000 2.402 96 V HN 0.995 nan 8.190 nan 0.000 0.501 97 P HA 0.191 nan 4.420 nan 0.000 0.268 97 P C 0.446 177.752 177.300 0.010 0.000 1.205 97 P CA -0.279 62.830 63.100 0.015 0.000 0.771 97 P CB 0.713 32.412 31.700 -0.001 0.000 0.858 98 K N 2.456 122.862 120.400 0.010 0.000 2.417 98 K HA 0.098 4.418 4.320 0.000 0.000 0.196 98 K C 0.717 177.314 176.600 -0.004 0.000 1.023 98 K CA -0.495 55.797 56.287 0.009 0.000 1.122 98 K CB -0.134 32.375 32.500 0.014 0.000 0.850 98 K HN 0.135 nan 8.250 nan 0.000 0.521 99 L N 0.996 122.212 121.223 -0.012 0.000 7.463 99 L HA -0.334 4.006 4.340 0.000 0.000 0.090 99 L C -0.065 176.799 176.870 -0.010 0.000 1.277 99 L CA 1.413 56.243 54.840 -0.017 0.000 1.534 99 L CB -1.439 40.604 42.059 -0.027 0.000 2.792 99 L HN 0.581 nan 8.230 nan 0.000 1.138 100 N N 0.412 119.105 118.700 -0.012 0.000 2.321 100 N HA 0.174 4.914 4.740 0.000 0.000 0.242 100 N C -0.291 175.215 175.510 -0.006 0.000 1.141 100 N CA -0.394 52.652 53.050 -0.008 0.000 0.864 100 N CB 0.575 39.057 38.487 -0.009 0.000 1.100 100 N HN 0.224 nan 8.380 nan 0.000 0.510 101 R N 0.612 121.109 120.500 -0.005 0.000 2.771 101 R HA 0.466 4.806 4.340 0.000 0.000 0.274 101 R C -2.737 173.565 176.300 0.002 0.000 0.987 101 R CA -1.993 54.106 56.100 -0.002 0.000 0.908 101 R CB 0.459 30.756 30.300 -0.004 0.000 1.213 101 R HN -0.113 nan 8.270 nan 0.000 0.468 102 P HA 0.019 nan 4.420 nan 0.000 0.270 102 P C -1.754 175.556 177.300 0.016 0.000 1.221 102 P CA -0.709 62.398 63.100 0.011 0.000 0.788 102 P CB 0.229 31.936 31.700 0.011 0.000 0.904 103 P HA -0.208 nan 4.420 nan 0.000 0.214 103 P C 0.813 178.138 177.300 0.041 0.000 1.163 103 P CA 1.634 64.756 63.100 0.036 0.000 0.889 103 P CB -0.182 31.542 31.700 0.040 0.000 0.790 104 D N -1.042 119.380 120.400 0.037 0.000 2.309 104 D HA -0.145 4.495 4.640 0.000 0.000 0.212 104 D C 1.686 178.007 176.300 0.035 0.000 0.968 104 D CA 0.905 54.929 54.000 0.041 0.000 0.882 104 D CB -0.217 40.602 40.800 0.032 0.000 0.918 104 D HN 0.297 nan 8.370 nan 0.000 0.503 105 Q N 0.016 119.831 119.800 0.024 0.000 2.424 105 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 105 Q C 1.866 177.869 176.000 0.006 0.000 0.933 105 Q CA 0.215 56.027 55.803 0.015 0.000 0.929 105 Q CB 0.285 29.027 28.738 0.008 0.000 1.037 105 Q HN 0.388 nan 8.270 nan 0.000 0.511 106 R N 0.615 121.120 120.500 0.008 0.000 2.105 106 R HA 0.071 4.411 4.340 0.000 0.000 0.214 106 R C 1.864 178.155 176.300 -0.015 0.000 1.091 106 R CA 0.540 56.628 56.100 -0.021 0.000 1.007 106 R CB -0.027 30.263 30.300 -0.017 0.000 0.912 106 R HN 0.147 nan 8.270 nan 0.000 0.450 107 R N 0.535 121.066 120.500 0.051 0.000 2.328 107 R HA 0.216 4.556 4.340 0.000 0.000 0.206 107 R C 1.152 177.514 176.300 0.104 0.000 0.990 107 R CA 0.815 56.981 56.100 0.110 0.000 1.085 107 R CB 0.203 30.603 30.300 0.167 0.000 0.998 107 R HN 0.081 nan 8.270 nan 0.000 0.484 108 A N 0.959 123.816 122.820 0.062 0.000 1.988 108 A HA 0.123 4.443 4.320 0.000 0.000 0.201 108 A C 1.855 179.473 177.584 0.056 0.000 1.410 108 A CA -0.252 51.828 52.037 0.071 0.000 0.832 108 A CB -0.070 18.962 19.000 0.053 0.000 0.981 108 A HN 0.259 nan 8.150 nan 0.000 0.492 109 L N 0.183 121.416 121.223 0.017 0.000 2.109 109 L HA -0.012 4.328 4.340 0.000 0.000 0.207 109 L C 2.120 178.975 176.870 -0.024 0.000 1.086 109 L CA 1.464 56.303 54.840 -0.002 0.000 0.760 109 L CB -0.592 41.453 42.059 -0.024 0.000 0.910 109 L HN 0.383 nan 8.230 nan 0.000 0.437 110 L N 0.747 121.932 121.223 -0.063 0.000 2.079 110 L HA -0.224 4.116 4.340 0.000 0.000 0.210 110 L C 2.610 179.459 176.870 -0.035 0.000 1.081 110 L CA 1.605 56.376 54.840 -0.115 0.000 0.752 110 L CB -0.713 41.197 42.059 -0.248 0.000 0.896 110 L HN 0.371 nan 8.230 nan 0.000 0.433 111 R N -0.582 119.937 120.500 0.031 0.000 2.249 111 R HA -0.133 4.207 4.340 0.000 0.000 0.230 111 R C 2.118 178.424 176.300 0.009 0.000 1.121 111 R CA 0.893 57.028 56.100 0.057 0.000 0.997 111 R CB -0.463 29.921 30.300 0.139 0.000 0.867 111 R HN 0.548 nan 8.270 nan 0.000 0.465 112 G N 0.913 109.724 108.800 0.018 0.000 2.473 112 G HA2 -0.139 3.821 3.960 0.000 0.000 0.212 112 G HA3 -0.139 3.821 3.960 0.000 0.000 0.212 112 G C 1.307 176.193 174.900 -0.023 0.000 1.211 112 G CA -0.090 45.015 45.100 0.009 0.000 0.813 112 G HN 0.100 nan 8.290 nan 0.000 0.541 113 L N 1.228 122.432 121.223 -0.031 0.000 2.349 113 L HA -0.080 4.261 4.340 0.000 0.000 0.220 113 L C 2.919 179.770 176.870 -0.031 0.000 1.130 113 L CA 1.000 55.817 54.840 -0.038 0.000 0.791 113 L CB -0.597 41.434 42.059 -0.046 0.000 0.918 113 L HN 0.212 nan 8.230 nan 0.000 0.444 114 T N -1.153 113.382 114.554 -0.032 0.000 2.684 114 T HA -0.150 4.200 4.350 0.000 0.000 0.253 114 T C 2.025 176.707 174.700 -0.029 0.000 1.057 114 T CA 1.899 63.982 62.100 -0.028 0.000 1.162 114 T CB -0.419 68.432 68.868 -0.027 0.000 0.868 114 T HN 0.525 nan 8.240 nan 0.000 0.409 115 T N 1.698 116.222 114.554 -0.049 0.000 2.720 115 T HA -0.195 4.155 4.350 0.000 0.000 0.268 115 T C 1.938 176.650 174.700 0.020 0.000 1.037 115 T CA 1.277 63.349 62.100 -0.047 0.000 1.144 115 T CB -0.721 68.076 68.868 -0.119 0.000 0.864 115 T HN 0.384 nan 8.240 nan 0.000 0.444 116 Q N 0.323 120.132 119.800 0.015 0.000 2.368 116 Q HA 0.051 4.391 4.340 0.000 0.000 0.210 116 Q C 2.134 178.171 176.000 0.060 0.000 0.982 116 Q CA 0.930 56.748 55.803 0.025 0.000 0.884 116 Q CB -0.306 28.364 28.738 -0.112 0.000 0.933 116 Q HN 0.438 nan 8.270 nan 0.000 0.460 117 L N -0.385 120.861 121.223 0.038 0.000 2.202 117 L HA -0.038 4.302 4.340 0.000 0.000 0.205 117 L C 1.342 178.251 176.870 0.065 0.000 1.083 117 L CA 1.274 56.141 54.840 0.046 0.000 0.790 117 L CB 0.133 42.206 42.059 0.023 0.000 0.942 117 L HN 0.158 nan 8.230 nan 0.000 0.452 118 L N -0.216 121.034 121.223 0.046 0.000 2.611 118 L HA 0.100 4.440 4.340 0.000 0.000 0.229 118 L C 1.789 178.679 176.870 0.033 0.000 1.137 118 L CA 0.680 55.537 54.840 0.028 0.000 0.901 118 L CB -0.952 41.099 42.059 -0.013 0.000 1.098 118 L HN 0.424 nan 8.230 nan 0.000 0.456 119 K N -1.447 119.006 120.400 0.089 0.000 2.387 119 K HA 0.036 4.356 4.320 0.000 0.000 0.197 119 K C 1.473 178.034 176.600 -0.064 0.000 1.127 119 K CA 0.289 56.599 56.287 0.037 0.000 0.950 119 K CB 0.536 33.093 32.500 0.096 0.000 1.017 119 K HN 0.192 nan 8.250 nan 0.000 0.519 120 H N -1.819 117.249 119.070 -0.003 0.000 2.317 120 H HA 0.358 4.915 4.556 0.000 0.000 0.291 120 H C 1.192 176.520 175.328 -0.000 0.000 0.999 120 H CA 0.999 57.046 56.048 -0.002 0.000 1.336 120 H CB 1.001 30.763 29.762 -0.000 0.000 1.485 120 H HN 0.338 nan 8.280 nan 0.000 0.597 121 G N -0.457 108.437 108.800 0.156 0.000 4.020 121 G HA2 -0.110 3.850 3.960 0.000 0.000 0.195 121 G HA3 -0.110 3.850 3.960 0.000 0.000 0.195 121 G C -0.277 174.663 174.900 0.067 0.000 1.819 121 G CA -0.537 44.614 45.100 0.085 0.000 1.109 121 G HN 0.181 nan 8.290 nan 0.000 0.385 122 R N 0.530 121.061 120.500 0.053 0.000 2.445 122 R HA 0.719 5.059 4.340 0.000 0.000 0.308 122 R C -1.088 175.231 176.300 0.032 0.000 0.961 122 R CA -0.629 55.491 56.100 0.034 0.000 0.862 122 R CB 1.938 32.226 30.300 -0.020 0.000 1.144 122 R HN 0.203 nan 8.270 nan 0.000 0.447 123 I N 3.536 124.145 120.570 0.064 0.000 2.499 123 I HA 0.200 4.370 4.170 0.000 0.000 0.288 123 I C -0.089 176.110 176.117 0.136 0.000 1.048 123 I CA -1.024 60.308 61.300 0.054 0.000 1.062 123 I CB 1.814 39.817 38.000 0.005 0.000 1.238 123 I HN 0.600 nan 8.210 nan 0.000 0.426 124 K N 3.874 124.377 120.400 0.172 0.000 2.205 124 K HA 0.738 5.058 4.320 0.000 0.000 0.279 124 K C -0.293 176.324 176.600 0.027 0.000 1.027 124 K CA -0.316 56.081 56.287 0.182 0.000 0.932 124 K CB 2.160 34.828 32.500 0.279 0.000 1.032 124 K HN 0.612 nan 8.250 nan 0.000 0.466 125 T N 0.364 114.890 114.554 -0.046 0.000 2.686 125 T HA 0.183 4.533 4.350 0.000 0.000 0.308 125 T C -0.915 173.735 174.700 -0.084 0.000 1.667 125 T CA -0.374 61.694 62.100 -0.054 0.000 0.987 125 T CB 0.822 69.668 68.868 -0.038 0.000 1.652 125 T HN 0.881 nan 8.240 nan 0.000 0.496 126 T N 0.447 114.961 114.554 -0.067 0.000 2.734 126 T HA 0.268 4.618 4.350 0.000 0.000 0.314 126 T C 1.287 175.948 174.700 -0.065 0.000 1.057 126 T CA 0.084 62.144 62.100 -0.068 0.000 1.047 126 T CB 0.472 69.309 68.868 -0.052 0.000 0.991 126 T HN 0.792 nan 8.240 nan 0.000 0.540 127 K N 0.346 120.709 120.400 -0.061 0.000 2.148 127 K HA -0.015 4.305 4.320 0.000 0.000 0.204 127 K C 2.414 178.991 176.600 -0.038 0.000 1.050 127 K CA 0.993 57.249 56.287 -0.051 0.000 0.942 127 K CB -0.740 31.733 32.500 -0.046 0.000 0.724 127 K HN 0.726 nan 8.250 nan 0.000 0.446 128 A N 1.715 124.513 122.820 -0.037 0.000 1.855 128 A HA -0.119 4.201 4.320 0.000 0.000 0.215 128 A C 2.064 179.626 177.584 -0.038 0.000 1.191 128 A CA 1.047 53.065 52.037 -0.031 0.000 0.613 128 A CB -0.413 18.569 19.000 -0.030 0.000 0.829 128 A HN 0.203 nan 8.150 nan 0.000 0.442 129 R N -0.243 120.228 120.500 -0.048 0.000 2.105 129 R HA -0.104 4.236 4.340 0.000 0.000 0.239 129 R C 2.410 178.678 176.300 -0.053 0.000 1.135 129 R CA 1.402 57.465 56.100 -0.062 0.000 0.967 129 R CB -1.172 29.091 30.300 -0.061 0.000 0.861 129 R HN 0.541 nan 8.270 nan 0.000 0.442 130 A N 1.433 124.229 122.820 -0.040 0.000 1.883 130 A HA -0.188 4.132 4.320 0.000 0.000 0.217 130 A C 2.250 179.827 177.584 -0.013 0.000 1.186 130 A CA 1.450 53.472 52.037 -0.025 0.000 0.624 130 A CB -0.396 18.587 19.000 -0.027 0.000 0.822 130 A HN 0.271 nan 8.150 nan 0.000 0.444 131 R N -0.606 119.886 120.500 -0.012 0.000 2.115 131 R HA 0.012 4.352 4.340 0.000 0.000 0.230 131 R C 2.435 178.748 176.300 0.022 0.000 1.111 131 R CA 1.026 57.128 56.100 0.003 0.000 0.976 131 R CB -0.395 29.905 30.300 -0.000 0.000 0.870 131 R HN 0.526 nan 8.270 nan 0.000 0.445 132 A N 1.188 124.008 122.820 -0.000 0.000 1.832 132 A HA -0.112 4.208 4.320 0.000 0.000 0.214 132 A C 2.376 179.970 177.584 0.017 0.000 1.204 132 A CA 1.518 53.553 52.037 -0.002 0.000 0.606 132 A CB -0.888 18.046 19.000 -0.109 0.000 0.849 132 A HN 0.203 nan 8.150 nan 0.000 0.445 133 V N -0.890 118.985 119.914 -0.065 0.000 2.568 133 V HA -0.284 3.836 4.120 0.000 0.000 0.253 133 V C 2.299 178.431 176.094 0.064 0.000 1.072 133 V CA 2.425 64.703 62.300 -0.037 0.000 1.084 133 V CB -1.210 30.581 31.823 -0.054 0.000 0.676 133 V HN 0.607 nan 8.190 nan 0.000 0.469 134 R N 2.143 122.675 120.500 0.053 0.000 2.143 134 R HA -0.293 4.047 4.340 0.000 0.000 0.239 134 R C 2.519 178.861 176.300 0.071 0.000 1.126 134 R CA 3.024 59.155 56.100 0.051 0.000 0.927 134 R CB -0.430 29.890 30.300 0.033 0.000 0.860 134 R HN 0.817 nan 8.270 nan 0.000 0.433 135 K N -1.232 119.229 120.400 0.101 0.000 2.057 135 K HA -0.166 4.154 4.320 0.000 0.000 0.206 135 K C 1.982 178.585 176.600 0.005 0.000 1.050 135 K CA 1.618 57.934 56.287 0.047 0.000 0.935 135 K CB -0.645 31.865 32.500 0.017 0.000 0.715 135 K HN 0.235 nan 8.250 nan 0.000 0.439 136 Y N 1.571 121.809 120.300 -0.103 0.000 2.465 136 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 136 Y C 2.155 177.944 175.900 -0.185 0.000 1.150 136 Y CA 0.583 58.576 58.100 -0.179 0.000 1.293 136 Y CB -0.114 38.246 38.460 -0.167 0.000 0.977 136 Y HN -0.094 nan 8.280 nan 0.000 0.556 137 V N -0.123 119.809 119.914 0.029 0.000 2.581 137 V HA -0.153 3.967 4.120 0.000 0.000 0.240 137 V C 1.822 177.884 176.094 -0.053 0.000 1.054 137 V CA 1.526 63.813 62.300 -0.021 0.000 1.076 137 V CB -0.492 31.335 31.823 0.007 0.000 0.748 137 V HN 0.396 nan 8.190 nan 0.000 0.474 138 D N 0.543 120.946 120.400 0.005 0.000 2.178 138 D HA -0.209 4.431 4.640 0.000 0.000 0.202 138 D C 1.799 178.085 176.300 -0.024 0.000 0.974 138 D CA 1.153 55.195 54.000 0.069 0.000 0.841 138 D CB -0.363 40.590 40.800 0.256 0.000 0.953 138 D HN 0.330 nan 8.370 nan 0.000 0.478 139 K N -0.698 119.663 120.400 -0.064 0.000 2.365 139 K HA 0.079 4.399 4.320 0.000 0.000 0.199 139 K C 1.863 178.391 176.600 -0.120 0.000 1.045 139 K CA 0.557 56.786 56.287 -0.097 0.000 0.962 139 K CB -0.093 32.304 32.500 -0.173 0.000 0.759 139 K HN 0.265 nan 8.250 nan 0.000 0.469 140 M N 0.471 119.980 119.600 -0.152 0.000 2.510 140 M HA 0.026 4.506 4.480 0.000 0.000 0.256 140 M C 1.168 177.368 176.300 -0.167 0.000 1.132 140 M CA 0.673 55.894 55.300 -0.133 0.000 1.105 140 M CB 0.474 32.988 32.600 -0.143 0.000 1.375 140 M HN -0.017 nan 8.290 nan 0.000 0.477 141 I N -0.393 120.028 120.570 -0.249 0.000 2.400 141 I HA -0.136 4.034 4.170 0.000 0.000 0.248 141 I C 2.375 178.293 176.117 -0.331 0.000 1.109 141 I CA 1.223 62.299 61.300 -0.374 0.000 1.425 141 I CB -1.684 35.904 38.000 -0.687 0.000 1.094 141 I HN 0.290 nan 8.210 nan 0.000 0.425 142 T N 0.893 115.286 114.554 -0.269 0.000 2.881 142 T HA -0.153 4.197 4.350 0.000 0.000 0.270 142 T C 1.957 176.649 174.700 -0.014 0.000 1.068 142 T CA 1.242 63.286 62.100 -0.093 0.000 1.131 142 T CB -0.045 68.835 68.868 0.020 0.000 0.871 142 T HN 0.163 nan 8.240 nan 0.000 0.479 143 M N 0.436 120.034 119.600 -0.004 0.000 2.132 143 M HA 0.065 4.545 4.480 0.000 0.000 0.263 143 M C 2.793 179.184 176.300 0.152 0.000 1.065 143 M CA 1.653 57.006 55.300 0.088 0.000 1.122 143 M CB -0.402 32.273 32.600 0.127 0.000 1.365 143 M HN 0.345 nan 8.290 nan 0.000 0.411 144 A N 0.681 123.551 122.820 0.083 0.000 1.969 144 A HA -0.137 4.183 4.320 0.000 0.000 0.218 144 A C 2.074 179.738 177.584 0.134 0.000 1.169 144 A CA 1.442 53.579 52.037 0.167 0.000 0.635 144 A CB -0.486 18.415 19.000 -0.165 0.000 0.810 144 A HN 0.436 nan 8.150 nan 0.000 0.445 145 K N -0.031 120.399 120.400 0.051 0.000 2.103 145 K HA -0.139 4.181 4.320 0.000 0.000 0.207 145 K C 0.950 177.594 176.600 0.073 0.000 1.048 145 K CA 1.435 57.756 56.287 0.056 0.000 0.930 145 K CB -0.181 32.349 32.500 0.050 0.000 0.716 145 K HN 0.460 nan 8.250 nan 0.000 0.444 146 D N -0.162 120.288 120.400 0.083 0.000 2.323 146 D HA 0.007 4.647 4.640 0.000 0.000 0.209 146 D C 1.296 177.640 176.300 0.073 0.000 0.973 146 D CA 0.930 54.975 54.000 0.076 0.000 0.874 146 D CB 0.201 41.049 40.800 0.080 0.000 0.930 146 D HN 0.316 nan 8.370 nan 0.000 0.521 147 G N 1.324 110.183 108.800 0.099 0.000 2.574 147 G HA2 -0.348 3.612 3.960 0.000 0.000 0.286 147 G HA3 -0.348 3.612 3.960 0.000 0.000 0.286 147 G C 0.286 175.168 174.900 -0.030 0.000 1.212 147 G CA 0.721 45.849 45.100 0.047 0.000 0.979 147 G HN 0.680 nan 8.290 nan 0.000 0.557 148 S N -3.544 112.107 115.700 -0.081 0.000 3.460 148 S HA -0.152 4.318 4.470 0.000 0.000 0.637 148 S C 0.981 175.445 174.600 -0.227 0.000 2.505 148 S CA 1.469 59.596 58.200 -0.121 0.000 2.686 148 S CB -1.058 62.128 63.200 -0.023 0.000 0.330 148 S HN 2.418 nan 8.310 nan 0.000 1.795 149 L N 1.616 122.661 121.223 -0.297 0.000 2.463 149 L HA 0.370 4.710 4.340 0.000 0.000 0.219 149 L C 2.119 178.851 176.870 -0.230 0.000 1.088 149 L CA 1.525 56.179 54.840 -0.310 0.000 0.849 149 L CB -0.646 41.222 42.059 -0.318 0.000 1.012 149 L HN 0.775 nan 8.230 nan 0.000 0.468 150 H N 0.270 119.309 119.070 -0.051 0.000 2.422 150 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 150 H C 0.896 176.228 175.328 0.007 0.000 1.098 150 H CA 1.247 57.284 56.048 -0.019 0.000 1.315 150 H CB -0.021 29.737 29.762 -0.007 0.000 1.382 150 H HN 0.225 nan 8.280 nan 0.000 0.523 151 K N 0.355 120.826 120.400 0.119 0.000 2.500 151 K HA 0.170 4.490 4.320 0.000 0.000 0.206 151 K C 1.462 178.174 176.600 0.186 0.000 1.034 151 K CA 0.028 56.409 56.287 0.157 0.000 1.179 151 K CB 0.618 33.230 32.500 0.187 0.000 0.884 151 K HN 0.206 nan 8.250 nan 0.000 0.493 152 R N -0.974 119.551 120.500 0.042 0.000 2.350 152 R HA 0.239 4.579 4.340 0.000 0.000 0.199 152 R C 1.585 177.915 176.300 0.051 0.000 0.876 152 R CA -0.072 56.040 56.100 0.019 0.000 1.062 152 R CB 0.292 30.386 30.300 -0.344 0.000 1.263 152 R HN -0.003 nan 8.270 nan 0.000 0.641 153 R N 1.180 121.683 120.500 0.006 0.000 2.066 153 R HA -0.098 4.242 4.340 0.000 0.000 0.232 153 R C 2.285 178.581 176.300 -0.007 0.000 1.131 153 R CA 1.491 57.591 56.100 -0.000 0.000 0.955 153 R CB -0.175 30.120 30.300 -0.008 0.000 0.851 153 R HN 0.193 nan 8.270 nan 0.000 0.432 154 Q N 0.683 120.484 119.800 0.001 0.000 2.119 154 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 154 Q C 2.057 177.978 176.000 -0.132 0.000 0.972 154 Q CA 1.447 57.207 55.803 -0.071 0.000 0.847 154 Q CB -0.042 28.692 28.738 -0.006 0.000 0.903 154 Q HN 0.349 nan 8.270 nan 0.000 0.433 155 A N 1.085 123.955 122.820 0.084 0.000 1.883 155 A HA -0.212 4.108 4.320 0.000 0.000 0.217 155 A C 1.999 179.667 177.584 0.141 0.000 1.186 155 A CA 1.487 53.669 52.037 0.242 0.000 0.624 155 A CB -0.940 18.261 19.000 0.334 0.000 0.822 155 A HN 0.506 nan 8.150 nan 0.000 0.444 156 L N 0.450 121.729 121.223 0.093 0.000 2.263 156 L HA -0.090 4.250 4.340 0.000 0.000 0.216 156 L C 2.221 179.091 176.870 -0.000 0.000 1.111 156 L CA 1.963 56.847 54.840 0.075 0.000 0.773 156 L CB -0.927 41.173 42.059 0.067 0.000 0.906 156 L HN 0.315 nan 8.230 nan 0.000 0.439 157 G N -1.581 107.120 108.800 -0.164 0.000 2.470 157 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 157 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 157 G C 1.098 175.851 174.900 -0.244 0.000 1.121 157 G CA 0.918 45.855 45.100 -0.271 0.000 0.766 157 G HN 0.420 nan 8.290 nan 0.000 0.553 158 F N 1.122 121.117 119.950 0.076 0.000 2.135 158 F HA 0.321 4.848 4.527 -0.000 0.000 0.280 158 F C 1.583 177.420 175.800 0.062 0.000 1.109 158 F CA -0.707 57.338 58.000 0.075 0.000 1.163 158 F CB -0.700 38.339 39.000 0.065 0.000 1.062 158 F HN -0.019 nan 8.300 nan 0.000 0.496 159 I N 0.141 120.852 120.570 0.235 0.000 2.532 159 I HA 0.129 4.299 4.170 0.000 0.000 0.292 159 I C 0.253 176.395 176.117 0.041 0.000 1.014 159 I CA -0.670 60.648 61.300 0.029 0.000 1.340 159 I CB 0.507 38.483 38.000 -0.040 0.000 1.422 159 I HN 0.495 nan 8.210 nan 0.000 0.528 160 Y N 1.919 122.270 120.300 0.084 0.000 2.535 160 Y HA 0.429 4.979 4.550 0.000 0.000 0.266 160 Y C 0.603 176.540 175.900 0.063 0.000 1.088 160 Y CA -0.664 57.474 58.100 0.065 0.000 1.285 160 Y CB -0.788 37.703 38.460 0.051 0.000 1.166 160 Y HN 0.547 nan 8.280 nan 0.000 0.525 161 E N 3.082 123.174 120.200 -0.181 0.000 2.406 161 E HA 0.003 4.353 4.350 0.000 0.000 0.258 161 E C 0.300 176.930 176.600 0.050 0.000 1.043 161 E CA -0.164 56.234 56.400 -0.003 0.000 0.929 161 E CB 0.545 30.162 29.700 -0.139 0.000 0.969 161 E HN 0.224 nan 8.360 nan 0.000 0.462 162 K N 2.789 123.250 120.400 0.101 0.000 2.525 162 K HA -0.110 4.210 4.320 0.000 0.000 0.192 162 K C 1.473 178.126 176.600 0.089 0.000 1.029 162 K CA 0.627 56.975 56.287 0.102 0.000 1.029 162 K CB 0.084 32.642 32.500 0.097 0.000 0.814 162 K HN 0.619 nan 8.250 nan 0.000 0.503 163 Q N -0.003 119.833 119.800 0.061 0.000 2.304 163 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 163 Q C 1.757 177.781 176.000 0.040 0.000 0.936 163 Q CA 0.494 56.321 55.803 0.040 0.000 0.878 163 Q CB -0.458 28.292 28.738 0.021 0.000 0.983 163 Q HN 0.221 nan 8.270 nan 0.000 0.516 164 I N 0.210 120.790 120.570 0.017 0.000 3.251 164 I HA -0.007 4.163 4.170 0.000 0.000 0.277 164 I C 2.038 178.143 176.117 -0.020 0.000 1.268 164 I CA 0.158 61.453 61.300 -0.007 0.000 1.449 164 I CB -0.690 37.287 38.000 -0.038 0.000 1.083 164 I HN 0.119 nan 8.210 nan 0.000 0.464 165 V N -0.686 119.247 119.914 0.031 0.000 2.270 165 V HA -0.249 3.871 4.120 0.000 0.000 0.245 165 V C 2.739 178.869 176.094 0.059 0.000 1.043 165 V CA 2.199 64.519 62.300 0.034 0.000 1.014 165 V CB -1.646 30.302 31.823 0.209 0.000 0.645 165 V HN 0.560 nan 8.190 nan 0.000 0.447 166 H N 1.707 120.872 119.070 0.157 0.000 2.457 166 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 166 H C 2.158 177.534 175.328 0.081 0.000 1.092 166 H CA 1.967 58.156 56.048 0.235 0.000 1.309 166 H CB -0.245 29.603 29.762 0.143 0.000 1.382 166 H HN 0.542 nan 8.280 nan 0.000 0.535 167 A N 1.189 124.112 122.820 0.172 0.000 1.842 167 A HA -0.204 4.116 4.320 0.000 0.000 0.217 167 A C 2.644 180.183 177.584 -0.074 0.000 1.206 167 A CA 1.944 54.024 52.037 0.073 0.000 0.630 167 A CB -1.072 17.931 19.000 0.004 0.000 0.839 167 A HN 0.367 nan 8.150 nan 0.000 0.447 168 L N -1.480 119.593 121.223 -0.249 0.000 2.043 168 L HA -0.185 4.155 4.340 0.000 0.000 0.212 168 L C 2.125 178.805 176.870 -0.317 0.000 1.075 168 L CA 1.605 56.234 54.840 -0.352 0.000 0.752 168 L CB -1.092 40.633 42.059 -0.557 0.000 0.891 168 L HN 0.419 nan 8.230 nan 0.000 0.432 169 F N -0.354 119.532 119.950 -0.106 0.000 2.771 169 F HA 0.286 4.813 4.527 -0.000 0.000 0.299 169 F C 1.088 176.764 175.800 -0.208 0.000 1.177 169 F CA 0.230 58.132 58.000 -0.164 0.000 1.450 169 F CB -0.649 38.218 39.000 -0.221 0.000 1.114 169 F HN 0.072 nan 8.300 nan 0.000 0.587 170 A N -0.362 122.431 122.820 -0.045 0.000 2.188 170 A HA 0.452 4.772 4.320 0.000 0.000 0.243 170 A C 0.220 177.826 177.584 0.037 0.000 1.509 170 A CA -0.215 51.812 52.037 -0.016 0.000 1.574 170 A CB -0.429 18.540 19.000 -0.052 0.000 1.049 170 A HN 0.266 nan 8.150 nan 0.000 0.850 171 E N -0.712 119.488 120.200 -0.001 0.000 3.109 171 E HA 0.109 4.459 4.350 0.000 0.000 0.280 171 E C 0.453 177.025 176.600 -0.047 0.000 1.141 171 E CA 0.803 57.200 56.400 -0.005 0.000 1.937 171 E CB -0.147 29.557 29.700 0.007 0.000 2.201 171 E HN 0.629 nan 8.360 nan 0.000 1.007 172 V N 1.305 121.184 119.914 -0.059 0.000 2.825 172 V HA 0.161 4.281 4.120 0.000 0.000 0.246 172 V C -1.532 174.494 176.094 -0.113 0.000 1.068 172 V CA 0.987 63.223 62.300 -0.106 0.000 1.088 172 V CB -0.325 31.475 31.823 -0.040 0.000 0.733 172 V HN 0.229 nan 8.190 nan 0.000 0.468 173 P HA -0.147 nan 4.420 nan 0.000 0.216 173 P C 1.024 178.339 177.300 0.026 0.000 1.150 173 P CA 1.936 65.049 63.100 0.022 0.000 0.837 173 P CB -0.194 31.467 31.700 -0.064 0.000 0.786 174 D N -0.830 119.558 120.400 -0.020 0.000 2.309 174 D HA -0.165 4.475 4.640 0.000 0.000 0.212 174 D C 1.627 177.901 176.300 -0.044 0.000 0.968 174 D CA 0.916 54.909 54.000 -0.011 0.000 0.882 174 D CB -0.699 40.093 40.800 -0.014 0.000 0.918 174 D HN 0.147 nan 8.370 nan 0.000 0.503 175 R N -0.977 119.434 120.500 -0.147 0.000 2.153 175 R HA -0.003 4.337 4.340 0.000 0.000 0.218 175 R C 0.779 176.938 176.300 -0.236 0.000 1.072 175 R CA 0.705 56.651 56.100 -0.256 0.000 0.990 175 R CB -0.176 29.853 30.300 -0.453 0.000 0.889 175 R HN 0.302 nan 8.270 nan 0.000 0.452 176 Y N -0.380 119.971 120.300 0.085 0.000 2.532 176 Y HA 0.259 4.809 4.550 0.000 0.000 0.283 176 Y C 1.944 177.922 175.900 0.129 0.000 1.181 176 Y CA -0.514 57.672 58.100 0.143 0.000 1.256 176 Y CB -0.014 38.636 38.460 0.316 0.000 1.112 176 Y HN 0.074 nan 8.280 nan 0.000 0.521 177 G N 0.015 108.920 108.800 0.174 0.000 2.501 177 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 177 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 177 G C 1.508 176.475 174.900 0.112 0.000 1.114 177 G CA 0.982 46.158 45.100 0.127 0.000 0.757 177 G HN 0.492 nan 8.290 nan 0.000 0.559 178 E N -0.442 119.827 120.200 0.116 0.000 2.340 178 E HA 0.107 4.457 4.350 0.000 0.000 0.198 178 E C 0.718 177.372 176.600 0.090 0.000 0.961 178 E CA -0.412 56.038 56.400 0.084 0.000 0.905 178 E CB 0.299 30.036 29.700 0.062 0.000 0.884 178 E HN 0.251 nan 8.360 nan 0.000 0.491 179 R N 2.203 122.786 120.500 0.139 0.000 2.221 179 R HA 0.132 4.472 4.340 0.000 0.000 0.327 179 R C 1.111 177.429 176.300 0.031 0.000 1.033 179 R CA -0.114 56.036 56.100 0.084 0.000 0.887 179 R CB 0.662 31.040 30.300 0.130 0.000 1.057 179 R HN 0.243 nan 8.270 nan 0.000 0.455 180 N N 2.373 121.053 118.700 -0.034 0.000 2.025 180 N HA -0.154 4.586 4.740 0.000 0.000 0.194 180 N C 0.788 176.164 175.510 -0.223 0.000 1.044 180 N CA 1.649 54.665 53.050 -0.057 0.000 0.851 180 N CB -0.100 38.353 38.487 -0.056 0.000 1.036 180 N HN 0.541 nan 8.380 nan 0.000 0.422 181 G N -2.550 106.008 108.800 -0.403 0.000 3.247 181 G HA2 0.468 4.428 3.960 0.000 0.000 0.226 181 G HA3 0.468 4.428 3.960 0.000 0.000 0.226 181 G C -0.052 174.329 174.900 -0.866 0.000 1.220 181 G CA 0.050 44.684 45.100 -0.777 0.000 0.875 181 G HN 0.722 nan 8.290 nan 0.000 0.606 182 G N -1.340 107.063 108.800 -0.662 0.000 2.333 182 G HA2 -0.242 3.718 3.960 0.000 0.000 0.296 182 G HA3 -0.242 3.718 3.960 0.000 0.000 0.296 182 G C 0.477 175.044 174.900 -0.555 0.000 1.059 182 G CA 0.948 45.779 45.100 -0.448 0.000 1.050 182 G HN 0.589 nan 8.290 nan 0.000 0.508 183 Y N 0.309 120.395 120.300 -0.357 0.000 2.365 183 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 183 Y C 2.309 178.049 175.900 -0.266 0.000 1.119 183 Y CA 1.237 59.017 58.100 -0.534 0.000 1.203 183 Y CB -0.178 38.059 38.460 -0.372 0.000 1.026 183 Y HN 0.598 nan 8.280 nan 0.000 0.549 184 T N -1.034 113.511 114.554 -0.014 0.000 2.950 184 T HA 0.681 5.032 4.350 0.000 0.000 0.288 184 T C -0.667 174.028 174.700 -0.008 0.000 1.035 184 T CA -1.045 61.063 62.100 0.013 0.000 1.028 184 T CB 2.772 71.657 68.868 0.029 0.000 1.109 184 T HN 0.128 nan 8.240 nan 0.000 0.514 185 R N 1.266 121.776 120.500 0.016 0.000 2.548 185 R HA 0.549 4.889 4.340 0.000 0.000 0.280 185 R C -0.993 175.324 176.300 0.028 0.000 1.061 185 R CA -0.925 55.183 56.100 0.014 0.000 0.915 185 R CB 1.276 31.590 30.300 0.023 0.000 1.210 185 R HN 0.822 nan 8.270 nan 0.000 0.442 186 I N 1.482 122.063 120.570 0.019 0.000 2.982 186 I HA 0.745 4.915 4.170 0.000 0.000 0.312 186 I C -0.993 175.139 176.117 0.025 0.000 1.041 186 I CA -1.258 60.056 61.300 0.022 0.000 1.053 186 I CB 1.633 39.635 38.000 0.004 0.000 1.248 186 I HN 0.714 nan 8.210 nan 0.000 0.471 187 I N 2.410 122.994 120.570 0.023 0.000 2.739 187 I HA 0.340 4.510 4.170 0.000 0.000 0.287 187 I C -0.743 175.368 176.117 -0.011 0.000 1.558 187 I CA -0.345 60.969 61.300 0.023 0.000 1.050 187 I CB 1.633 39.670 38.000 0.062 0.000 1.432 187 I HN 0.883 nan 8.210 nan 0.000 0.432 188 R N 4.551 125.037 120.500 -0.024 0.000 2.560 188 R HA 0.868 5.208 4.340 0.000 0.000 0.270 188 R C -0.543 175.728 176.300 -0.048 0.000 1.074 188 R CA 0.104 56.169 56.100 -0.058 0.000 1.140 188 R CB 1.031 31.306 30.300 -0.042 0.000 1.073 188 R HN 0.721 nan 8.270 nan 0.000 0.527 189 T N -1.119 113.381 114.554 -0.090 0.000 2.618 189 T HA 0.297 4.647 4.350 0.000 0.000 0.286 189 T C -0.416 174.256 174.700 -0.046 0.000 1.027 189 T CA -1.069 61.002 62.100 -0.048 0.000 1.063 189 T CB 0.450 69.285 68.868 -0.054 0.000 1.440 189 T HN 0.430 nan 8.240 nan 0.000 0.505 190 L N 2.480 123.695 121.223 -0.013 0.000 2.485 190 L HA 0.391 4.731 4.340 0.000 0.000 0.275 190 L C -2.220 174.630 176.870 -0.032 0.000 1.207 190 L CA -0.886 53.948 54.840 -0.010 0.000 0.855 190 L CB -0.550 41.517 42.059 0.014 0.000 1.114 190 L HN 0.519 nan 8.230 nan 0.000 0.485 191 P HA 0.035 nan 4.420 nan 0.000 0.272 191 P C -0.472 176.810 177.300 -0.030 0.000 1.243 191 P CA 0.000 63.080 63.100 -0.033 0.000 0.803 191 P CB 0.359 32.046 31.700 -0.022 0.000 0.974 192 R N 0.222 120.703 120.500 -0.032 0.000 2.995 192 R HA 0.194 4.534 4.340 0.000 0.000 0.287 192 R C 0.014 176.307 176.300 -0.010 0.000 1.168 192 R CA 0.008 56.094 56.100 -0.024 0.000 1.183 192 R CB 0.013 30.298 30.300 -0.025 0.000 1.157 192 R HN 0.310 nan 8.270 nan 0.000 0.577 193 R N -0.037 120.460 120.500 -0.005 0.000 2.278 193 R HA 0.250 4.590 4.340 0.000 0.000 0.322 193 R C 0.446 176.745 176.300 -0.002 0.000 1.058 193 R CA 0.477 56.577 56.100 0.000 0.000 0.991 193 R CB 0.828 31.132 30.300 0.006 0.000 1.140 193 R HN 0.968 nan 8.270 nan 0.000 0.518 194 G N 0.726 109.525 108.800 -0.003 0.000 2.241 194 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 194 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 194 G C -0.074 174.822 174.900 -0.006 0.000 0.998 194 G CA 0.158 45.256 45.100 -0.003 0.000 0.621 194 G HN 0.556 nan 8.290 nan 0.000 0.519 195 D N -0.261 120.134 120.400 -0.008 0.000 2.340 195 D HA 0.470 5.110 4.640 0.000 0.000 0.240 195 D C 1.164 177.455 176.300 -0.014 0.000 1.001 195 D CA -0.229 53.764 54.000 -0.011 0.000 0.888 195 D CB 1.570 42.362 40.800 -0.013 0.000 1.310 195 D HN -0.002 nan 8.370 nan 0.000 0.474 196 N N 1.805 120.496 118.700 -0.015 0.000 2.024 196 N HA 0.021 4.761 4.740 0.000 0.000 0.189 196 N C -0.336 175.161 175.510 -0.023 0.000 1.095 196 N CA 1.977 55.017 53.050 -0.017 0.000 0.890 196 N CB -0.043 38.434 38.487 -0.015 0.000 1.050 196 N HN 0.511 nan 8.380 nan 0.000 0.429 197 A N -1.851 120.954 122.820 -0.026 0.000 2.529 197 A HA 0.605 4.926 4.320 0.000 0.000 0.296 197 A C -2.693 174.870 177.584 -0.036 0.000 1.205 197 A CA -0.873 51.143 52.037 -0.035 0.000 0.671 197 A CB 0.695 19.674 19.000 -0.034 0.000 1.301 197 A HN 0.475 nan 8.150 nan 0.000 0.450 198 P HA 0.733 nan 4.420 nan 0.000 0.301 198 P C -1.214 176.038 177.300 -0.081 0.000 1.309 198 P CA -0.259 62.807 63.100 -0.058 0.000 0.782 198 P CB 1.027 32.695 31.700 -0.054 0.000 1.282 199 M N -0.896 118.636 119.600 -0.112 0.000 2.373 199 M HA 0.586 5.066 4.480 0.000 0.000 0.290 199 M C -1.419 174.732 176.300 -0.248 0.000 1.143 199 M CA -0.316 54.875 55.300 -0.182 0.000 0.949 199 M CB 1.785 34.273 32.600 -0.186 0.000 1.756 199 M HN 0.710 nan 8.290 nan 0.000 0.494 200 A N 2.500 125.114 122.820 -0.342 0.000 2.599 200 A HA 0.814 5.134 4.320 0.000 0.000 0.294 200 A C -2.497 174.857 177.584 -0.384 0.000 1.055 200 A CA -0.609 51.223 52.037 -0.342 0.000 0.683 200 A CB 1.408 20.320 19.000 -0.146 0.000 1.278 200 A HN 0.634 nan 8.150 nan 0.000 0.412 201 Y N 0.527 120.824 120.300 -0.006 0.000 2.335 201 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 201 Y C 0.193 176.092 175.900 -0.001 0.000 0.977 201 Y CA -0.812 57.285 58.100 -0.004 0.000 1.114 201 Y CB 1.715 40.175 38.460 -0.001 0.000 1.182 201 Y HN 0.675 nan 8.280 nan 0.000 0.463 202 I N 3.681 124.342 120.570 0.152 0.000 2.359 202 I HA 0.470 4.640 4.170 0.000 0.000 0.294 202 I C -0.717 175.450 176.117 0.085 0.000 0.987 202 I CA -0.254 61.099 61.300 0.088 0.000 1.225 202 I CB 1.035 39.065 38.000 0.050 0.000 1.366 202 I HN 0.801 nan 8.210 nan 0.000 0.466 203 E N 6.041 126.285 120.200 0.073 0.000 2.372 203 E HA 0.339 4.689 4.350 0.000 0.000 0.279 203 E C -1.784 174.860 176.600 0.074 0.000 0.946 203 E CA -0.837 55.605 56.400 0.069 0.000 0.769 203 E CB 1.778 31.514 29.700 0.061 0.000 1.230 203 E HN 0.495 nan 8.360 nan 0.000 0.442 204 L N 3.114 124.394 121.223 0.095 0.000 2.416 204 L HA 0.159 4.499 4.340 0.000 0.000 0.272 204 L C 0.646 177.609 176.870 0.155 0.000 1.161 204 L CA 0.031 54.956 54.840 0.142 0.000 0.845 204 L CB 0.526 42.707 42.059 0.203 0.000 1.119 204 L HN 0.436 nan 8.230 nan 0.000 0.464 205 V N 0.000 120.013 119.914 0.164 0.000 2.409 205 V HA 0.000 4.120 4.120 0.000 0.000 0.244 205 V CA 0.000 62.391 62.300 0.152 0.000 1.235 205 V CB 0.000 31.880 31.823 0.096 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556