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 1msb_1_A DATA FIRST_RESID 107 DATA SEQUENCE SGKKFFVTNH ERMPFSKVKA LcSELRGTVA IPRNAEENKA IQEVAKTSAF DATA SEQUENCE LGITDEVTEG QFMYVTGGRL TYSNWKKDEP NDHGSGEDcV TIVDNGLWND DATA SEQUENCE IScQASHTAV cEFPA 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 107 S HA 0.000 nan 4.470 nan 0.000 0.327 107 S C 0.000 174.656 174.600 0.093 0.000 1.055 107 S CA 0.000 58.318 58.200 0.196 0.000 1.107 107 S CB 0.000 63.316 63.200 0.193 0.000 0.593 108 G N 2.540 111.378 108.800 0.063 0.000 4.982 108 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.351 108 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.351 108 G C 0.427 175.341 174.900 0.023 0.000 1.462 108 G CA 2.046 47.167 45.100 0.035 0.000 1.248 108 G HN 1.659 nan 8.290 nan 0.000 0.842 109 K N 0.509 120.915 120.400 0.010 0.000 2.469 109 K HA 0.618 4.937 4.320 -0.001 0.000 0.204 109 K C 0.340 176.921 176.600 -0.032 0.000 1.047 109 K CA 0.119 56.404 56.287 -0.002 0.000 1.072 109 K CB 0.570 33.064 32.500 -0.009 0.000 0.863 109 K HN 0.519 nan 8.250 nan 0.000 0.530 110 K N 0.663 121.021 120.400 -0.069 0.000 2.508 110 K HA 0.487 4.806 4.320 -0.001 0.000 0.260 110 K C -1.351 175.083 176.600 -0.276 0.000 0.949 110 K CA -1.061 55.083 56.287 -0.239 0.000 0.834 110 K CB 1.755 33.995 32.500 -0.434 0.000 1.365 110 K HN 0.095 nan 8.250 nan 0.000 0.437 111 F N -0.611 119.073 119.950 -0.442 0.000 2.561 111 F HA 0.740 5.267 4.527 -0.001 0.000 0.321 111 F C -1.140 174.328 175.800 -0.554 0.000 1.065 111 F CA -1.142 56.626 58.000 -0.386 0.000 0.934 111 F CB 0.827 39.752 39.000 -0.124 0.000 1.215 111 F HN 0.210 nan 8.300 nan 0.000 0.471 112 F N 1.192 121.306 119.950 0.273 0.000 2.522 112 F HA 0.754 5.280 4.527 -0.001 0.000 0.324 112 F C -0.544 175.392 175.800 0.227 0.000 1.077 112 F CA -1.305 56.791 58.000 0.159 0.000 0.944 112 F CB 2.191 41.243 39.000 0.086 0.000 1.175 112 F HN 0.379 nan 8.300 nan 0.000 0.468 113 V N 1.181 121.305 119.914 0.351 0.000 2.656 113 V HA 0.752 4.872 4.120 -0.001 0.000 0.307 113 V C -0.441 175.740 176.094 0.145 0.000 1.051 113 V CA -0.480 61.977 62.300 0.262 0.000 0.893 113 V CB 2.120 34.148 31.823 0.341 0.000 0.999 113 V HN 0.866 nan 8.190 nan 0.000 0.426 114 T N 2.028 116.604 114.554 0.037 0.000 2.868 114 T HA 0.405 4.754 4.350 -0.001 0.000 0.306 114 T C -0.237 174.390 174.700 -0.122 0.000 1.224 114 T CA -0.398 61.649 62.100 -0.088 0.000 1.012 114 T CB 1.671 70.380 68.868 -0.265 0.000 1.221 114 T HN 0.812 nan 8.240 nan 0.000 0.499 115 N N 0.961 119.599 118.700 -0.104 0.000 2.170 115 N HA 0.124 4.863 4.740 -0.001 0.000 0.222 115 N C 0.243 175.771 175.510 0.029 0.000 1.218 115 N CA -0.009 53.027 53.050 -0.024 0.000 0.889 115 N CB -0.631 37.873 38.487 0.028 0.000 1.083 115 N HN 0.950 nan 8.380 nan 0.000 0.520 116 H N -0.756 118.346 119.070 0.054 0.000 2.921 116 H HA -0.174 4.381 4.556 -0.001 0.000 0.281 116 H C -0.527 174.824 175.328 0.038 0.000 1.165 116 H CA 1.304 57.378 56.048 0.044 0.000 1.151 116 H CB -1.322 28.461 29.762 0.035 0.000 1.311 116 H HN 0.495 nan 8.280 nan 0.000 0.361 117 E N 1.120 121.384 120.200 0.106 0.000 2.266 117 E HA 0.334 4.684 4.350 -0.001 0.000 0.277 117 E C -0.098 176.550 176.600 0.080 0.000 1.018 117 E CA -0.704 55.745 56.400 0.082 0.000 0.840 117 E CB 0.797 30.534 29.700 0.062 0.000 1.082 117 E HN 0.279 nan 8.360 nan 0.000 0.395 118 R N 4.051 124.590 120.500 0.065 0.000 2.346 118 R HA 0.500 4.839 4.340 -0.001 0.000 0.311 118 R C -0.201 176.142 176.300 0.072 0.000 0.983 118 R CA -0.213 55.922 56.100 0.058 0.000 0.880 118 R CB 1.196 31.495 30.300 -0.002 0.000 1.100 118 R HN 0.516 nan 8.270 nan 0.000 0.453 119 M N 0.553 120.234 119.600 0.135 0.000 2.682 119 M HA 0.578 5.058 4.480 -0.001 0.000 0.272 119 M C -2.909 173.557 176.300 0.276 0.000 1.232 119 M CA -2.470 52.916 55.300 0.142 0.000 0.849 119 M CB 2.484 35.141 32.600 0.096 0.000 1.695 119 M HN 0.217 nan 8.290 nan 0.000 0.481 120 P HA 0.097 nan 4.420 nan 0.000 0.272 120 P C 0.118 177.463 177.300 0.075 0.000 1.240 120 P CA -0.110 63.152 63.100 0.270 0.000 0.791 120 P CB 0.663 32.457 31.700 0.156 0.000 0.978 121 F N 1.847 121.546 119.950 -0.419 0.000 2.161 121 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 121 F C 2.345 177.958 175.800 -0.311 0.000 1.089 121 F CA 2.034 59.582 58.000 -0.753 0.000 1.282 121 F CB -0.765 37.664 39.000 -0.951 0.000 1.010 121 F HN 0.206 nan 8.300 nan 0.000 0.485 122 S N -0.017 115.599 115.700 -0.141 0.000 2.383 122 S HA -0.221 4.249 4.470 -0.001 0.000 0.229 122 S C 1.942 176.426 174.600 -0.193 0.000 1.030 122 S CA 1.477 59.583 58.200 -0.156 0.000 1.002 122 S CB -0.310 62.863 63.200 -0.045 0.000 0.829 122 S HN 0.419 nan 8.310 nan 0.000 0.467 123 K N 0.504 120.820 120.400 -0.139 0.000 2.116 123 K HA 0.052 4.371 4.320 -0.001 0.000 0.203 123 K C 2.043 178.561 176.600 -0.137 0.000 1.052 123 K CA 0.783 57.013 56.287 -0.096 0.000 0.952 123 K CB -0.219 32.265 32.500 -0.027 0.000 0.729 123 K HN 0.189 nan 8.250 nan 0.000 0.446 124 V N 1.957 121.745 119.914 -0.210 0.000 2.307 124 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 124 V C 2.368 178.270 176.094 -0.320 0.000 1.045 124 V CA 1.673 63.843 62.300 -0.216 0.000 1.024 124 V CB -0.380 31.311 31.823 -0.219 0.000 0.651 124 V HN 0.310 nan 8.190 nan 0.000 0.449 125 K N 0.228 120.303 120.400 -0.541 0.000 2.032 125 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 125 K C 2.224 178.683 176.600 -0.234 0.000 1.048 125 K CA 1.614 57.634 56.287 -0.445 0.000 0.927 125 K CB -0.361 31.812 32.500 -0.544 0.000 0.712 125 K HN 0.421 nan 8.250 nan 0.000 0.441 126 A N 1.324 124.033 122.820 -0.185 0.000 1.883 126 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 126 A C 2.059 179.595 177.584 -0.081 0.000 1.186 126 A CA 1.529 53.502 52.037 -0.108 0.000 0.624 126 A CB -0.681 18.270 19.000 -0.082 0.000 0.822 126 A HN 0.401 nan 8.150 nan 0.000 0.444 127 L N -0.180 120.995 121.223 -0.080 0.000 2.017 127 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 127 L C 2.453 179.301 176.870 -0.037 0.000 1.073 127 L CA 2.317 57.131 54.840 -0.042 0.000 0.745 127 L CB -0.896 41.146 42.059 -0.029 0.000 0.894 127 L HN 0.464 nan 8.230 nan 0.000 0.432 128 c N -0.996 117.559 118.600 -0.076 0.000 2.440 128 c HA -0.083 4.486 4.570 -0.001 0.000 0.278 128 c C 2.870 176.910 174.090 -0.084 0.000 1.295 128 c CA 1.048 57.326 56.329 -0.085 0.000 1.738 128 c CB -1.201 41.223 42.510 -0.143 0.000 1.987 128 c HN 0.634 nan 8.230 nan 0.000 0.492 129 S N 0.424 116.074 115.700 -0.084 0.000 2.402 129 S HA -0.181 4.288 4.470 -0.001 0.000 0.229 129 S C 1.715 176.302 174.600 -0.022 0.000 1.021 129 S CA 1.248 59.412 58.200 -0.061 0.000 0.974 129 S CB -0.307 62.855 63.200 -0.063 0.000 0.800 129 S HN 0.677 nan 8.310 nan 0.000 0.484 130 E N 0.939 121.132 120.200 -0.012 0.000 2.153 130 E HA -0.032 4.318 4.350 -0.001 0.000 0.194 130 E C 1.355 177.980 176.600 0.042 0.000 0.988 130 E CA 0.756 57.162 56.400 0.010 0.000 0.811 130 E CB -0.108 29.596 29.700 0.007 0.000 0.746 130 E HN 0.436 nan 8.360 nan 0.000 0.466 131 L N 0.049 121.315 121.223 0.072 0.000 2.591 131 L HA 0.149 4.488 4.340 -0.001 0.000 0.228 131 L C 0.268 177.277 176.870 0.231 0.000 1.133 131 L CA -0.149 54.791 54.840 0.165 0.000 0.880 131 L CB 0.053 42.277 42.059 0.276 0.000 1.033 131 L HN 0.065 nan 8.230 nan 0.000 0.450 132 R N 0.304 120.870 120.500 0.110 0.000 3.531 132 R HA -0.137 4.203 4.340 -0.001 0.000 0.280 132 R C 0.243 176.553 176.300 0.016 0.000 1.130 132 R CA 0.742 56.891 56.100 0.082 0.000 0.757 132 R CB -2.315 28.058 30.300 0.122 0.000 1.218 132 R HN 0.518 nan 8.270 nan 0.000 0.454 133 G N -1.519 107.162 108.800 -0.199 0.000 3.175 133 G HA2 0.710 4.669 3.960 -0.001 0.000 0.255 133 G HA3 0.710 4.669 3.960 -0.001 0.000 0.255 133 G C -0.848 173.804 174.900 -0.413 0.000 1.352 133 G CA -0.144 44.541 45.100 -0.693 0.000 1.037 133 G HN 0.029 nan 8.290 nan 0.000 0.556 134 T N -0.304 113.980 114.554 -0.449 0.000 2.900 134 T HA 0.453 4.802 4.350 -0.001 0.000 0.295 134 T C -0.091 174.492 174.700 -0.195 0.000 1.044 134 T CA -0.293 61.658 62.100 -0.248 0.000 0.995 134 T CB 1.874 70.622 68.868 -0.200 0.000 1.072 134 T HN 0.404 nan 8.240 nan 0.000 0.473 135 V N 2.566 122.412 119.914 -0.113 0.000 2.617 135 V HA 0.246 4.366 4.120 -0.001 0.000 0.304 135 V C 1.119 177.224 176.094 0.018 0.000 1.040 135 V CA -0.535 61.740 62.300 -0.042 0.000 1.149 135 V CB -0.181 31.638 31.823 -0.006 0.000 0.914 135 V HN 1.110 nan 8.190 nan 0.000 0.487 136 A N 6.897 129.753 122.820 0.059 0.000 2.580 136 A HA 0.315 4.634 4.320 -0.001 0.000 0.244 136 A C -0.152 177.478 177.584 0.076 0.000 1.045 136 A CA 0.402 52.511 52.037 0.121 0.000 0.761 136 A CB -0.406 18.647 19.000 0.089 0.000 0.962 136 A HN 0.753 nan 8.150 nan 0.000 0.512 137 I N 4.859 125.493 120.570 0.107 0.000 2.418 137 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 137 I C -2.442 173.746 176.117 0.118 0.000 1.008 137 I CA -2.189 59.165 61.300 0.089 0.000 1.104 137 I CB 2.621 40.657 38.000 0.060 0.000 1.264 137 I HN 0.381 nan 8.210 nan 0.000 0.438 138 P HA 0.339 nan 4.420 nan 0.000 0.287 138 P C -0.151 177.278 177.300 0.214 0.000 1.307 138 P CA -0.444 62.754 63.100 0.163 0.000 0.777 138 P CB 0.719 32.571 31.700 0.254 0.000 0.883 139 R N 2.359 122.901 120.500 0.069 0.000 2.334 139 R HA 0.169 4.508 4.340 -0.001 0.000 0.216 139 R C 0.094 176.328 176.300 -0.109 0.000 0.905 139 R CA 0.173 56.312 56.100 0.064 0.000 1.064 139 R CB -0.128 30.171 30.300 -0.001 0.000 1.046 139 R HN 0.659 nan 8.270 nan 0.000 0.508 140 N N -3.605 114.806 118.700 -0.482 0.000 3.227 140 N HA 0.142 4.881 4.740 -0.001 0.000 0.241 140 N C -0.080 174.830 175.510 -0.999 0.000 1.480 140 N CA -0.256 52.305 53.050 -0.816 0.000 0.886 140 N CB 0.385 38.695 38.487 -0.296 0.000 1.406 140 N HN -0.196 nan 8.380 nan 0.000 0.514 141 A N -0.291 122.090 122.820 -0.732 0.000 1.940 141 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 141 A C 1.798 179.293 177.584 -0.149 0.000 1.176 141 A CA 2.035 53.886 52.037 -0.311 0.000 0.631 141 A CB -1.001 17.951 19.000 -0.080 0.000 0.814 141 A HN 0.839 nan 8.150 nan 0.000 0.446 142 E N -0.113 120.015 120.200 -0.121 0.000 2.072 142 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 142 E C 1.865 178.458 176.600 -0.012 0.000 0.985 142 E CA 1.297 57.673 56.400 -0.040 0.000 0.801 142 E CB -0.154 29.536 29.700 -0.018 0.000 0.750 142 E HN 0.743 nan 8.360 nan 0.000 0.452 143 E N 0.132 120.320 120.200 -0.021 0.000 2.150 143 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 143 E C 1.916 178.489 176.600 -0.046 0.000 0.985 143 E CA 1.009 57.445 56.400 0.060 0.000 0.814 143 E CB -0.123 29.645 29.700 0.112 0.000 0.752 143 E HN 0.213 nan 8.360 nan 0.000 0.466 144 N N 1.043 119.714 118.700 -0.049 0.000 2.120 144 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 144 N C 1.467 176.973 175.510 -0.007 0.000 1.024 144 N CA 1.228 54.295 53.050 0.029 0.000 0.852 144 N CB 0.182 38.778 38.487 0.181 0.000 1.003 144 N HN 0.011 nan 8.380 nan 0.000 0.424 145 K N -0.162 120.233 120.400 -0.007 0.000 2.057 145 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 145 K C 2.061 178.646 176.600 -0.025 0.000 1.050 145 K CA 1.131 57.417 56.287 -0.003 0.000 0.935 145 K CB -0.201 32.304 32.500 0.009 0.000 0.715 145 K HN 0.215 nan 8.250 nan 0.000 0.439 146 A N 1.739 124.542 122.820 -0.029 0.000 1.908 146 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 146 A C 2.140 179.606 177.584 -0.197 0.000 1.181 146 A CA 1.335 53.361 52.037 -0.018 0.000 0.627 146 A CB -0.628 18.461 19.000 0.149 0.000 0.818 146 A HN 0.177 nan 8.150 nan 0.000 0.445 147 I N -0.787 119.519 120.570 -0.440 0.000 2.252 147 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 147 I C 2.818 178.812 176.117 -0.205 0.000 1.102 147 I CA 1.756 62.742 61.300 -0.524 0.000 1.385 147 I CB -0.424 37.253 38.000 -0.538 0.000 1.064 147 I HN 0.547 nan 8.210 nan 0.000 0.414 148 Q N 1.102 120.832 119.800 -0.116 0.000 2.061 148 Q HA -0.308 4.031 4.340 -0.001 0.000 0.204 148 Q C 2.088 178.081 176.000 -0.012 0.000 0.984 148 Q CA 2.213 57.990 55.803 -0.042 0.000 0.846 148 Q CB -0.011 28.721 28.738 -0.011 0.000 0.902 148 Q HN 0.385 nan 8.270 nan 0.000 0.421 149 E N -0.255 119.941 120.200 -0.006 0.000 2.051 149 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 149 E C 1.792 178.424 176.600 0.053 0.000 0.991 149 E CA 1.420 57.836 56.400 0.027 0.000 0.799 149 E CB -0.357 29.363 29.700 0.035 0.000 0.748 149 E HN 0.258 nan 8.360 nan 0.000 0.449 150 V N -0.241 119.702 119.914 0.048 0.000 2.719 150 V HA 0.008 4.128 4.120 -0.001 0.000 0.252 150 V C 1.958 178.123 176.094 0.119 0.000 1.065 150 V CA 1.646 64.002 62.300 0.094 0.000 1.086 150 V CB -0.196 31.693 31.823 0.109 0.000 0.700 150 V HN 0.447 nan 8.190 nan 0.000 0.467 151 A N -1.176 121.684 122.820 0.066 0.000 1.930 151 A HA -0.072 4.248 4.320 -0.001 0.000 0.215 151 A C 1.797 179.483 177.584 0.169 0.000 1.176 151 A CA 1.617 53.710 52.037 0.095 0.000 0.632 151 A CB -0.230 18.783 19.000 0.022 0.000 0.819 151 A HN 0.600 nan 8.150 nan 0.000 0.445 152 K N -2.365 118.095 120.400 0.100 0.000 6.035 152 K HA -0.225 4.095 4.320 -0.001 0.000 0.451 152 K C 0.872 177.499 176.600 0.045 0.000 0.399 152 K CA 2.190 58.516 56.287 0.065 0.000 1.899 152 K CB -2.104 30.427 32.500 0.051 0.000 0.814 152 K HN 0.730 nan 8.250 nan 0.000 0.694 153 T N -2.507 112.082 114.554 0.060 0.000 2.864 153 T HA 0.455 4.805 4.350 -0.001 0.000 0.276 153 T C 0.205 174.926 174.700 0.035 0.000 1.006 153 T CA -0.326 61.799 62.100 0.042 0.000 0.970 153 T CB 1.595 70.490 68.868 0.045 0.000 1.420 153 T HN 0.117 nan 8.240 nan 0.000 0.601 154 S N 0.028 115.752 115.700 0.040 0.000 2.537 154 S HA 0.504 4.973 4.470 -0.001 0.000 0.286 154 S C -0.223 174.372 174.600 -0.010 0.000 1.299 154 S CA -0.340 57.866 58.200 0.010 0.000 1.067 154 S CB -1.071 62.182 63.200 0.087 0.000 0.864 154 S HN 1.088 nan 8.310 nan 0.000 0.494 155 A N 4.555 127.309 122.820 -0.111 0.000 2.498 155 A HA 0.740 5.060 4.320 -0.001 0.000 0.298 155 A C -0.913 176.581 177.584 -0.150 0.000 1.075 155 A CA -0.762 51.227 52.037 -0.080 0.000 0.714 155 A CB 0.711 19.697 19.000 -0.023 0.000 1.299 155 A HN 0.757 nan 8.150 nan 0.000 0.407 156 F N 0.832 120.795 119.950 0.022 0.000 2.418 156 F HA 0.452 4.978 4.527 -0.001 0.000 0.341 156 F C 0.444 176.243 175.800 -0.002 0.000 1.120 156 F CA 0.276 58.299 58.000 0.038 0.000 1.232 156 F CB 0.825 40.006 39.000 0.302 0.000 1.175 156 F HN 0.330 nan 8.300 nan 0.000 0.569 157 L N 1.574 122.882 121.223 0.141 0.000 2.330 157 L HA 0.471 4.810 4.340 -0.001 0.000 0.271 157 L C 0.781 177.723 176.870 0.119 0.000 1.013 157 L CA -0.958 53.869 54.840 -0.022 0.000 0.816 157 L CB 1.602 43.436 42.059 -0.374 0.000 1.287 157 L HN 0.727 nan 8.230 nan 0.000 0.435 158 G N 2.901 111.788 108.800 0.144 0.000 3.401 158 G HA2 0.441 4.400 3.960 -0.001 0.000 0.251 158 G HA3 0.441 4.400 3.960 -0.001 0.000 0.251 158 G C -0.215 174.793 174.900 0.181 0.000 0.960 158 G CA 0.115 45.364 45.100 0.248 0.000 1.900 158 G HN 0.339 nan 8.290 nan 0.000 0.645 159 I N 0.653 121.252 120.570 0.049 0.000 2.619 159 I HA 0.527 4.696 4.170 -0.001 0.000 0.292 159 I C -0.099 176.034 176.117 0.028 0.000 1.100 159 I CA -0.687 60.643 61.300 0.050 0.000 1.043 159 I CB 2.881 40.854 38.000 -0.045 0.000 1.239 159 I HN 0.242 nan 8.210 nan 0.000 0.420 160 T N -0.181 114.421 114.554 0.081 0.000 2.843 160 T HA 0.422 4.772 4.350 -0.001 0.000 0.302 160 T C -1.137 173.472 174.700 -0.152 0.000 1.232 160 T CA -0.715 61.383 62.100 -0.003 0.000 1.009 160 T CB 2.052 70.835 68.868 -0.140 0.000 1.254 160 T HN 0.630 nan 8.240 nan 0.000 0.504 161 D N -0.506 119.602 120.400 -0.487 0.000 2.891 161 D HA 0.196 4.835 4.640 -0.001 0.000 0.312 161 D C 0.627 176.712 176.300 -0.358 0.000 1.354 161 D CA -0.486 53.104 54.000 -0.684 0.000 0.838 161 D CB 0.228 40.172 40.800 -1.428 0.000 1.117 161 D HN 0.731 nan 8.370 nan 0.000 0.473 162 E N -0.105 119.968 120.200 -0.211 0.000 2.150 162 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 162 E C 1.703 178.237 176.600 -0.109 0.000 0.985 162 E CA 0.741 57.061 56.400 -0.133 0.000 0.814 162 E CB 0.523 30.174 29.700 -0.081 0.000 0.752 162 E HN 0.179 nan 8.360 nan 0.000 0.466 163 V N 0.719 120.570 119.914 -0.104 0.000 2.249 163 V HA -0.099 4.021 4.120 -0.001 0.000 0.239 163 V C 1.142 177.183 176.094 -0.088 0.000 1.038 163 V CA 1.372 63.626 62.300 -0.076 0.000 1.005 163 V CB -0.078 31.712 31.823 -0.055 0.000 0.646 163 V HN 0.126 nan 8.190 nan 0.000 0.455 164 T N 1.125 115.613 114.554 -0.111 0.000 2.821 164 T HA 0.317 4.666 4.350 -0.001 0.000 0.307 164 T C -0.387 174.216 174.700 -0.162 0.000 1.034 164 T CA -0.221 61.814 62.100 -0.107 0.000 0.953 164 T CB 1.127 69.947 68.868 -0.079 0.000 0.968 164 T HN 0.311 nan 8.240 nan 0.000 0.462 165 E N 2.155 122.268 120.200 -0.146 0.000 2.493 165 E HA 0.320 4.669 4.350 -0.001 0.000 0.255 165 E C 1.372 177.879 176.600 -0.155 0.000 0.999 165 E CA 1.341 57.638 56.400 -0.170 0.000 0.934 165 E CB -0.427 29.205 29.700 -0.113 0.000 0.940 165 E HN 0.880 nan 8.360 nan 0.000 0.473 166 G N 4.154 112.823 108.800 -0.219 0.000 2.234 166 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.235 166 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.235 166 G C 0.010 174.863 174.900 -0.080 0.000 0.997 166 G CA 0.237 45.267 45.100 -0.116 0.000 0.623 166 G HN 0.527 nan 8.290 nan 0.000 0.514 167 Q N 0.369 120.072 119.800 -0.162 0.000 2.462 167 Q HA 0.572 4.911 4.340 -0.001 0.000 0.247 167 Q C -0.668 175.256 176.000 -0.127 0.000 1.044 167 Q CA -0.648 55.124 55.803 -0.051 0.000 0.803 167 Q CB 0.687 29.401 28.738 -0.040 0.000 1.190 167 Q HN 0.292 nan 8.270 nan 0.000 0.507 168 F N 2.223 122.187 119.950 0.024 0.000 2.471 168 F HA 0.261 4.787 4.527 -0.001 0.000 0.353 168 F C 0.613 176.381 175.800 -0.054 0.000 1.113 168 F CA 0.526 58.545 58.000 0.032 0.000 1.262 168 F CB 0.557 39.665 39.000 0.180 0.000 1.146 168 F HN 0.310 nan 8.300 nan 0.000 0.578 169 M N 2.251 121.874 119.600 0.038 0.000 2.593 169 M HA 0.353 4.832 4.480 -0.001 0.000 0.290 169 M C -1.256 174.991 176.300 -0.088 0.000 1.244 169 M CA -0.878 54.373 55.300 -0.082 0.000 0.857 169 M CB 2.300 34.887 32.600 -0.022 0.000 1.738 169 M HN 0.351 nan 8.290 nan 0.000 0.461 170 Y N 0.082 120.447 120.300 0.108 0.000 2.397 170 Y HA 0.087 4.636 4.550 -0.001 0.000 0.335 170 Y C 1.515 177.456 175.900 0.068 0.000 1.213 170 Y CA -0.622 57.529 58.100 0.086 0.000 1.391 170 Y CB 0.515 39.020 38.460 0.074 0.000 1.293 170 Y HN 0.529 nan 8.280 nan 0.000 0.557 171 V N -1.565 118.496 119.914 0.245 0.000 2.720 171 V HA -0.222 3.898 4.120 -0.001 0.000 0.256 171 V C 1.340 177.509 176.094 0.124 0.000 1.082 171 V CA 2.013 64.412 62.300 0.165 0.000 1.101 171 V CB -1.386 30.541 31.823 0.173 0.000 0.693 171 V HN 0.963 nan 8.190 nan 0.000 0.479 172 T N -1.941 112.694 114.554 0.135 0.000 3.129 172 T HA 0.509 4.858 4.350 -0.001 0.000 0.251 172 T C 1.037 175.794 174.700 0.096 0.000 1.117 172 T CA 0.535 62.679 62.100 0.074 0.000 1.034 172 T CB -0.274 68.603 68.868 0.015 0.000 0.968 172 T HN 1.738 nan 8.240 nan 0.000 0.526 173 G N -0.495 108.400 108.800 0.158 0.000 2.674 173 G HA2 0.464 4.423 3.960 -0.001 0.000 0.686 173 G HA3 0.464 4.423 3.960 -0.001 0.000 0.686 173 G C -0.071 174.966 174.900 0.227 0.000 1.195 173 G CA -0.633 44.553 45.100 0.143 0.000 0.776 173 G HN 1.739 nan 8.290 nan 0.000 0.654 174 G N 0.074 108.984 108.800 0.183 0.000 2.697 174 G HA2 0.385 4.344 3.960 -0.001 0.000 0.686 174 G HA3 0.385 4.344 3.960 -0.001 0.000 0.686 174 G C -0.207 174.790 174.900 0.161 0.000 1.179 174 G CA 0.096 45.327 45.100 0.217 0.000 0.765 174 G HN 1.242 nan 8.290 nan 0.000 0.649 175 R N 0.214 120.779 120.500 0.108 0.000 2.582 175 R HA 0.528 4.867 4.340 -0.001 0.000 0.271 175 R C 1.137 177.431 176.300 -0.010 0.000 1.078 175 R CA -0.595 55.520 56.100 0.025 0.000 1.127 175 R CB 0.516 30.852 30.300 0.060 0.000 1.038 175 R HN 0.501 nan 8.270 nan 0.000 0.500 176 L N 1.492 122.639 121.223 -0.126 0.000 2.485 176 L HA 0.001 4.340 4.340 -0.001 0.000 0.275 176 L C 1.330 178.300 176.870 0.166 0.000 1.207 176 L CA 0.374 55.162 54.840 -0.086 0.000 0.855 176 L CB 0.594 42.655 42.059 0.004 0.000 1.114 176 L HN 0.918 nan 8.230 nan 0.000 0.485 177 T N -1.504 113.244 114.554 0.323 0.000 2.959 177 T HA 0.104 4.453 4.350 -0.001 0.000 0.254 177 T C -0.109 174.745 174.700 0.257 0.000 1.003 177 T CA -0.098 62.154 62.100 0.254 0.000 0.950 177 T CB 0.064 69.087 68.868 0.259 0.000 1.090 177 T HN 0.461 nan 8.240 nan 0.000 0.503 178 Y N 1.121 121.512 120.300 0.152 0.000 2.545 178 Y HA 0.661 5.210 4.550 -0.001 0.000 0.348 178 Y C -1.120 174.737 175.900 -0.073 0.000 1.002 178 Y CA -0.863 57.262 58.100 0.042 0.000 1.039 178 Y CB 2.327 40.838 38.460 0.085 0.000 1.271 178 Y HN 0.113 nan 8.280 nan 0.000 0.467 179 S N 3.251 118.187 115.700 -1.274 0.000 2.535 179 S HA 0.342 4.811 4.470 -0.001 0.000 0.272 179 S C -1.859 171.576 174.600 -1.942 0.000 1.149 179 S CA -0.712 56.572 58.200 -1.527 0.000 0.888 179 S CB 1.205 63.993 63.200 -0.687 0.000 1.110 179 S HN 0.766 nan 8.310 nan 0.000 0.463 180 N N 2.833 119.979 118.700 -2.590 0.000 2.628 180 N HA 0.336 5.075 4.740 -0.001 0.000 0.299 180 N C -1.515 173.291 175.510 -1.174 0.000 1.834 180 N CA -0.454 51.628 53.050 -1.613 0.000 0.871 180 N CB 0.175 37.873 38.487 -1.314 0.000 1.377 180 N HN 0.635 nan 8.380 nan 0.000 0.493 181 W N 1.628 122.521 121.300 -0.680 0.000 2.193 181 W HA 0.168 4.827 4.660 -0.001 0.000 0.338 181 W C 1.265 177.661 176.519 -0.204 0.000 1.310 181 W CA -0.402 56.761 57.345 -0.303 0.000 1.243 181 W CB 0.605 29.928 29.460 -0.228 0.000 1.165 181 W HN 0.021 nan 8.180 nan 0.000 0.566 182 K N 2.536 123.038 120.400 0.169 0.000 2.180 182 K HA 0.076 4.396 4.320 -0.001 0.000 0.251 182 K C 0.279 176.921 176.600 0.070 0.000 1.014 182 K CA -0.577 55.760 56.287 0.082 0.000 0.913 182 K CB 0.442 32.998 32.500 0.094 0.000 1.008 182 K HN 0.335 nan 8.250 nan 0.000 0.490 183 K N 1.687 122.103 120.400 0.027 0.000 2.451 183 K HA -0.092 4.227 4.320 -0.001 0.000 0.280 183 K C -0.836 175.765 176.600 0.002 0.000 1.020 183 K CA 0.713 57.005 56.287 0.008 0.000 1.008 183 K CB 0.222 32.722 32.500 -0.001 0.000 0.917 183 K HN 0.706 nan 8.250 nan 0.000 0.478 184 D N 1.663 122.052 120.400 -0.018 0.000 3.041 184 D HA -0.146 4.493 4.640 -0.001 0.000 0.220 184 D C -0.755 175.509 176.300 -0.060 0.000 1.157 184 D CA 1.158 55.136 54.000 -0.036 0.000 0.876 184 D CB -0.541 40.248 40.800 -0.018 0.000 1.107 184 D HN 0.538 nan 8.370 nan 0.000 0.422 185 E N 0.027 120.181 120.200 -0.076 0.000 2.227 185 E HA 0.463 4.812 4.350 -0.001 0.000 0.268 185 E C -2.254 174.024 176.600 -0.538 0.000 0.907 185 E CA -1.674 54.631 56.400 -0.158 0.000 0.786 185 E CB 1.706 31.451 29.700 0.074 0.000 1.191 185 E HN 0.009 nan 8.360 nan 0.000 0.411 186 P HA 0.159 nan 4.420 nan 0.000 0.280 186 P C -0.033 177.112 177.300 -0.258 0.000 1.244 186 P CA -0.246 62.447 63.100 -0.680 0.000 0.784 186 P CB 0.750 31.843 31.700 -1.011 0.000 0.913 187 N N 0.975 119.617 118.700 -0.097 0.000 2.171 187 N HA -0.017 4.722 4.740 -0.001 0.000 0.212 187 N C 0.122 175.648 175.510 0.028 0.000 1.184 187 N CA -0.154 52.882 53.050 -0.024 0.000 0.888 187 N CB -0.737 37.764 38.487 0.022 0.000 1.038 187 N HN 0.261 nan 8.380 nan 0.000 0.517 188 D N 0.475 120.906 120.400 0.052 0.000 2.686 188 D HA -0.269 4.370 4.640 -0.001 0.000 0.235 188 D C -0.524 175.815 176.300 0.066 0.000 1.160 188 D CA 0.714 54.750 54.000 0.060 0.000 0.645 188 D CB -1.787 39.021 40.800 0.014 0.000 1.039 188 D HN 0.604 nan 8.370 nan 0.000 0.423 189 H N -0.562 118.515 119.070 0.012 0.000 2.948 189 H HA 0.391 4.946 4.556 -0.001 0.000 0.351 189 H C 1.714 177.051 175.328 0.014 0.000 1.079 189 H CA 2.172 58.226 56.048 0.011 0.000 1.407 189 H CB 0.330 30.102 29.762 0.017 0.000 1.373 189 H HN 0.467 nan 8.280 nan 0.000 0.605 190 G N 2.194 110.725 108.800 -0.448 0.000 2.565 190 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.295 190 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.295 190 G C 1.072 175.912 174.900 -0.100 0.000 1.165 190 G CA 0.819 45.774 45.100 -0.240 0.000 0.977 190 G HN 1.032 nan 8.290 nan 0.000 0.546 191 S N 1.016 116.698 115.700 -0.030 0.000 2.593 191 S HA 0.523 4.992 4.470 -0.001 0.000 0.217 191 S C 1.093 175.688 174.600 -0.008 0.000 0.966 191 S CA 1.026 59.214 58.200 -0.020 0.000 0.914 191 S CB 0.349 63.546 63.200 -0.004 0.000 0.776 191 S HN 2.605 nan 8.310 nan 0.000 0.523 192 G N 0.455 109.260 108.800 0.008 0.000 2.326 192 G HA2 0.282 4.241 3.960 -0.001 0.000 0.478 192 G HA3 0.282 4.241 3.960 -0.001 0.000 0.478 192 G C -1.843 173.088 174.900 0.052 0.000 1.551 192 G CA -1.050 44.060 45.100 0.017 0.000 0.946 192 G HN 0.139 nan 8.290 nan 0.000 0.671 193 E N 0.516 120.754 120.200 0.064 0.000 2.302 193 E HA 0.393 4.742 4.350 -0.001 0.000 0.263 193 E C -1.018 175.646 176.600 0.107 0.000 0.897 193 E CA -0.703 55.758 56.400 0.102 0.000 0.809 193 E CB 1.835 31.615 29.700 0.134 0.000 1.270 193 E HN 0.385 nan 8.360 nan 0.000 0.410 194 D N 1.148 121.593 120.400 0.076 0.000 2.520 194 D HA 0.142 4.781 4.640 -0.001 0.000 0.223 194 D C -0.032 176.293 176.300 0.040 0.000 1.186 194 D CA 0.121 54.135 54.000 0.023 0.000 0.821 194 D CB 0.498 41.256 40.800 -0.070 0.000 1.072 194 D HN 0.211 nan 8.370 nan 0.000 0.518 195 c N 0.237 118.870 118.600 0.054 0.000 2.531 195 c HA 0.765 5.334 4.570 -0.001 0.000 0.369 195 c C -0.004 174.145 174.090 0.098 0.000 1.258 195 c CA -0.537 55.745 56.329 -0.078 0.000 1.876 195 c CB 2.260 44.654 42.510 -0.193 0.000 2.256 195 c HN -0.086 nan 8.230 nan 0.000 0.510 196 V N 1.343 121.270 119.914 0.021 0.000 2.709 196 V HA 0.689 4.809 4.120 -0.001 0.000 0.308 196 V C -0.100 175.921 176.094 -0.120 0.000 1.062 196 V CA -0.304 61.968 62.300 -0.047 0.000 0.901 196 V CB 2.102 33.775 31.823 -0.250 0.000 1.003 196 V HN 1.050 nan 8.190 nan 0.000 0.425 197 T N 1.552 115.970 114.554 -0.227 0.000 2.908 197 T HA 0.751 5.100 4.350 -0.001 0.000 0.290 197 T C -0.572 173.955 174.700 -0.288 0.000 1.034 197 T CA -0.578 61.310 62.100 -0.354 0.000 1.010 197 T CB 2.100 70.591 68.868 -0.627 0.000 1.068 197 T HN 0.558 nan 8.240 nan 0.000 0.481 198 I N 3.307 123.721 120.570 -0.259 0.000 2.342 198 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 198 I C 0.205 176.278 176.117 -0.073 0.000 1.010 198 I CA -0.565 60.662 61.300 -0.121 0.000 1.308 198 I CB 0.541 38.465 38.000 -0.127 0.000 1.400 198 I HN 0.765 nan 8.210 nan 0.000 0.488 199 V N 4.167 124.077 119.914 -0.006 0.000 4.198 199 V HA 0.491 4.610 4.120 -0.001 0.000 0.288 199 V C -0.431 175.673 176.094 0.017 0.000 1.363 199 V CA -0.717 61.580 62.300 -0.006 0.000 0.908 199 V CB 0.529 32.352 31.823 -0.000 0.000 1.293 199 V HN 0.748 nan 8.190 nan 0.000 0.463 200 D N 0.165 120.575 120.400 0.017 0.000 2.525 200 D HA -0.037 4.602 4.640 -0.001 0.000 0.235 200 D C 0.298 176.611 176.300 0.022 0.000 1.137 200 D CA 1.038 55.048 54.000 0.017 0.000 0.868 200 D CB -0.313 40.495 40.800 0.013 0.000 1.180 200 D HN 0.849 nan 8.370 nan 0.000 0.465 201 N N 0.747 119.458 118.700 0.019 0.000 2.778 201 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 201 N C 1.022 176.550 175.510 0.031 0.000 1.069 201 N CA 0.611 53.672 53.050 0.019 0.000 0.831 201 N CB -1.248 37.245 38.487 0.011 0.000 1.142 201 N HN 0.886 nan 8.380 nan 0.000 0.573 202 G N -0.731 108.097 108.800 0.046 0.000 2.148 202 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.254 202 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.254 202 G C 0.145 175.128 174.900 0.138 0.000 0.981 202 G CA 0.537 45.689 45.100 0.086 0.000 0.670 202 G HN 0.366 nan 8.290 nan 0.000 0.528 203 L N -0.720 120.556 121.223 0.088 0.000 2.464 203 L HA 0.531 4.870 4.340 -0.001 0.000 0.264 203 L C 0.693 177.703 176.870 0.233 0.000 1.199 203 L CA -0.693 54.188 54.840 0.067 0.000 0.818 203 L CB 0.322 42.398 42.059 0.028 0.000 1.102 203 L HN 0.138 nan 8.230 nan 0.000 0.473 204 W N 0.913 122.129 121.300 -0.140 0.000 2.570 204 W HA 0.438 5.097 4.660 -0.001 0.000 0.337 204 W C -0.153 176.389 176.519 0.038 0.000 1.067 204 W CA -0.910 56.329 57.345 -0.177 0.000 1.229 204 W CB 0.766 29.897 29.460 -0.548 0.000 1.355 204 W HN 0.282 nan 8.180 nan 0.000 0.555 205 N N 1.732 120.596 118.700 0.272 0.000 2.287 205 N HA 0.168 4.907 4.740 -0.001 0.000 0.289 205 N C -1.539 174.114 175.510 0.238 0.000 1.066 205 N CA -0.526 52.677 53.050 0.255 0.000 0.841 205 N CB 1.388 39.934 38.487 0.100 0.000 1.599 205 N HN 0.369 nan 8.380 nan 0.000 0.476 206 D N 2.639 123.193 120.400 0.257 0.000 2.304 206 D HA 0.412 5.052 4.640 -0.001 0.000 0.250 206 D C 0.429 176.817 176.300 0.146 0.000 1.107 206 D CA -0.172 53.960 54.000 0.220 0.000 0.885 206 D CB 0.913 41.851 40.800 0.229 0.000 1.192 206 D HN 0.596 nan 8.370 nan 0.000 0.436 207 I N -2.433 118.222 120.570 0.142 0.000 3.279 207 I HA 0.463 4.633 4.170 -0.001 0.000 0.315 207 I C -0.163 176.050 176.117 0.159 0.000 1.187 207 I CA -1.366 60.011 61.300 0.129 0.000 0.953 207 I CB 1.862 39.915 38.000 0.088 0.000 1.279 207 I HN 0.264 nan 8.210 nan 0.000 0.465 208 S N 0.547 116.345 115.700 0.163 0.000 2.549 208 S HA 0.084 4.553 4.470 -0.001 0.000 0.286 208 S C 0.896 175.630 174.600 0.224 0.000 1.314 208 S CA -0.467 57.827 58.200 0.158 0.000 1.062 208 S CB 0.362 63.649 63.200 0.145 0.000 0.865 208 S HN 0.702 nan 8.310 nan 0.000 0.498 209 c N 4.097 122.784 118.600 0.146 0.000 2.472 209 c HA 0.057 4.626 4.570 -0.001 0.000 0.278 209 c C 2.305 176.509 174.090 0.190 0.000 1.447 209 c CA 0.071 56.473 56.329 0.121 0.000 1.773 209 c CB -1.406 41.107 42.510 0.005 0.000 1.793 209 c HN 0.862 nan 8.230 nan 0.000 0.544 210 Q N 0.783 120.691 119.800 0.180 0.000 2.425 210 Q HA 0.320 4.659 4.340 -0.001 0.000 0.204 210 Q C 0.960 177.087 176.000 0.212 0.000 0.933 210 Q CA 0.220 56.121 55.803 0.163 0.000 0.939 210 Q CB -0.173 28.629 28.738 0.107 0.000 1.044 210 Q HN 0.658 nan 8.270 nan 0.000 0.513 211 A N -0.000 123.000 122.820 0.301 0.000 2.386 211 A HA 0.461 4.780 4.320 -0.001 0.000 0.248 211 A C -0.051 177.705 177.584 0.288 0.000 1.082 211 A CA -0.323 51.864 52.037 0.250 0.000 0.789 211 A CB 0.588 19.765 19.000 0.295 0.000 1.025 211 A HN 0.131 nan 8.150 nan 0.000 0.490 212 S N 1.471 117.172 115.700 0.002 0.000 2.457 212 S HA 0.568 5.037 4.470 -0.001 0.000 0.289 212 S C -0.425 173.892 174.600 -0.472 0.000 1.163 212 S CA -0.414 57.767 58.200 -0.032 0.000 1.078 212 S CB 0.155 63.338 63.200 -0.028 0.000 0.987 212 S HN 0.712 nan 8.310 nan 0.000 0.482 213 H N 0.379 119.424 119.070 -0.040 0.000 2.977 213 H HA 0.335 4.890 4.556 -0.001 0.000 0.350 213 H C -0.341 174.973 175.328 -0.024 0.000 1.238 213 H CA -0.671 55.244 56.048 -0.222 0.000 1.124 213 H CB 1.259 30.569 29.762 -0.752 0.000 1.866 213 H HN 0.403 nan 8.280 nan 0.000 0.550 214 T N 1.262 115.880 114.554 0.106 0.000 2.916 214 T HA 0.274 4.624 4.350 -0.001 0.000 0.303 214 T C 0.476 175.265 174.700 0.148 0.000 1.025 214 T CA -0.310 61.857 62.100 0.112 0.000 1.142 214 T CB 0.278 69.205 68.868 0.098 0.000 0.947 214 T HN 0.553 nan 8.240 nan 0.000 0.544 215 A N 3.494 126.389 122.820 0.125 0.000 2.354 215 A HA 0.557 4.877 4.320 -0.001 0.000 0.281 215 A C -0.216 177.402 177.584 0.056 0.000 1.174 215 A CA -0.513 51.588 52.037 0.106 0.000 0.828 215 A CB 0.131 19.172 19.000 0.069 0.000 1.099 215 A HN 0.691 nan 8.150 nan 0.000 0.516 216 V N 2.661 122.614 119.914 0.065 0.000 2.577 216 V HA 0.358 4.478 4.120 -0.001 0.000 0.303 216 V C -0.347 175.791 176.094 0.074 0.000 1.042 216 V CA -0.624 61.714 62.300 0.063 0.000 0.872 216 V CB 1.350 33.196 31.823 0.037 0.000 0.998 216 V HN 1.032 nan 8.190 nan 0.000 0.423 217 c N 3.842 122.496 118.600 0.091 0.000 2.493 217 c HA 0.803 5.373 4.570 -0.001 0.000 0.326 217 c C 0.106 174.187 174.090 -0.015 0.000 1.200 217 c CA -0.805 55.518 56.329 -0.009 0.000 1.739 217 c CB 1.190 43.668 42.510 -0.053 0.000 2.300 217 c HN 1.028 nan 8.230 nan 0.000 0.500 218 E N 0.786 120.835 120.200 -0.252 0.000 2.263 218 E HA 0.824 5.174 4.350 -0.001 0.000 0.264 218 E C -1.730 174.353 176.600 -0.861 0.000 0.923 218 E CA -0.435 55.735 56.400 -0.384 0.000 0.802 218 E CB 1.487 31.063 29.700 -0.206 0.000 1.228 218 E HN 0.529 nan 8.360 nan 0.000 0.417 219 F N 0.235 119.757 119.950 -0.713 0.000 2.613 219 F HA 0.415 4.942 4.527 -0.001 0.000 0.310 219 F C -2.367 173.036 175.800 -0.662 0.000 1.085 219 F CA -2.370 55.188 58.000 -0.738 0.000 0.945 219 F CB 2.383 40.696 39.000 -1.145 0.000 1.298 219 F HN 0.321 nan 8.300 nan 0.000 0.455 220 P HA 0.312 nan 4.420 nan 0.000 0.275 220 P C -1.040 176.294 177.300 0.055 0.000 1.227 220 P CA 0.015 63.064 63.100 -0.083 0.000 0.781 220 P CB 1.390 33.067 31.700 -0.039 0.000 0.906 221 A N 0.000 122.886 122.820 0.111 0.000 2.254 221 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 221 A CA 0.000 52.177 52.037 0.234 0.000 0.836 221 A CB 0.000 19.124 19.000 0.207 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486