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 1ytt_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 0.000 174.628 174.600 0.047 0.000 1.055 107 S CA 0.000 58.256 58.200 0.094 0.000 1.107 107 S CB 0.000 63.299 63.200 0.166 0.000 0.593 108 G N 1.568 110.391 108.800 0.039 0.000 2.232 108 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.226 108 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.226 108 G C 0.523 175.429 174.900 0.010 0.000 0.996 108 G CA 0.667 45.779 45.100 0.021 0.000 0.626 108 G HN 0.468 nan 8.290 nan 0.000 0.509 109 K N -0.114 120.286 120.400 -0.001 0.000 2.502 109 K HA 0.243 4.562 4.320 -0.001 0.000 0.211 109 K C 0.687 177.255 176.600 -0.053 0.000 1.259 109 K CA 0.791 57.066 56.287 -0.019 0.000 0.983 109 K CB 0.911 33.396 32.500 -0.024 0.000 1.054 109 K HN 0.573 nan 8.250 nan 0.000 0.572 110 K N 0.638 120.974 120.400 -0.106 0.000 2.533 110 K HA 0.422 4.741 4.320 -0.001 0.000 0.272 110 K C -1.165 175.232 176.600 -0.338 0.000 0.985 110 K CA -1.045 55.088 56.287 -0.256 0.000 0.876 110 K CB 1.412 33.665 32.500 -0.411 0.000 1.452 110 K HN -0.096 nan 8.250 nan 0.000 0.439 111 F N -0.836 118.835 119.950 -0.466 0.000 2.561 111 F HA 0.759 5.285 4.527 -0.001 0.000 0.321 111 F C -1.372 174.082 175.800 -0.578 0.000 1.065 111 F CA -1.248 56.492 58.000 -0.434 0.000 0.934 111 F CB 1.067 39.982 39.000 -0.142 0.000 1.215 111 F HN 0.326 nan 8.300 nan 0.000 0.471 112 F N 1.296 121.431 119.950 0.309 0.000 2.522 112 F HA 0.764 5.290 4.527 -0.002 0.000 0.324 112 F C -0.500 175.465 175.800 0.274 0.000 1.077 112 F CA -1.321 56.794 58.000 0.192 0.000 0.944 112 F CB 2.090 41.149 39.000 0.099 0.000 1.175 112 F HN 0.385 nan 8.300 nan 0.000 0.468 113 V N 0.993 121.150 119.914 0.404 0.000 2.735 113 V HA 0.763 4.882 4.120 -0.001 0.000 0.310 113 V C -0.503 175.688 176.094 0.161 0.000 1.061 113 V CA -0.543 61.934 62.300 0.296 0.000 0.913 113 V CB 2.195 34.233 31.823 0.359 0.000 1.005 113 V HN 0.860 nan 8.190 nan 0.000 0.428 114 T N 1.779 116.362 114.554 0.049 0.000 2.894 114 T HA 0.379 4.728 4.350 -0.001 0.000 0.309 114 T C -0.109 174.532 174.700 -0.098 0.000 1.208 114 T CA -0.404 61.647 62.100 -0.082 0.000 1.016 114 T CB 1.550 70.240 68.868 -0.298 0.000 1.192 114 T HN 0.837 nan 8.240 nan 0.000 0.491 115 N N 1.445 120.109 118.700 -0.060 0.000 2.187 115 N HA 0.121 4.860 4.740 -0.001 0.000 0.212 115 N C 0.303 175.871 175.510 0.096 0.000 1.152 115 N CA 0.066 53.136 53.050 0.033 0.000 0.872 115 N CB -0.596 37.923 38.487 0.053 0.000 1.025 115 N HN 0.929 nan 8.380 nan 0.000 0.514 116 H N -0.880 118.223 119.070 0.056 0.000 2.958 116 H HA -0.178 4.377 4.556 -0.001 0.000 0.274 116 H C -0.594 174.757 175.328 0.040 0.000 1.184 116 H CA 1.284 57.359 56.048 0.045 0.000 1.143 116 H CB -1.480 28.304 29.762 0.037 0.000 1.297 116 H HN 0.556 nan 8.280 nan 0.000 0.356 117 E N 1.189 121.452 120.200 0.106 0.000 2.249 117 E HA 0.330 4.679 4.350 -0.001 0.000 0.280 117 E C -0.196 176.450 176.600 0.076 0.000 1.016 117 E CA -0.788 55.661 56.400 0.082 0.000 0.830 117 E CB 0.797 30.535 29.700 0.063 0.000 1.081 117 E HN 0.283 nan 8.360 nan 0.000 0.395 118 R N 4.733 125.271 120.500 0.063 0.000 2.294 118 R HA 0.470 4.809 4.340 -0.001 0.000 0.319 118 R C -0.136 176.202 176.300 0.064 0.000 0.984 118 R CA -0.230 55.903 56.100 0.054 0.000 0.861 118 R CB 1.093 31.394 30.300 0.002 0.000 1.104 118 R HN 0.552 nan 8.270 nan 0.000 0.451 119 M N 0.304 119.977 119.600 0.121 0.000 2.682 119 M HA 0.564 5.043 4.480 -0.001 0.000 0.272 119 M C -2.977 173.483 176.300 0.268 0.000 1.232 119 M CA -2.644 52.736 55.300 0.133 0.000 0.849 119 M CB 2.275 34.930 32.600 0.091 0.000 1.695 119 M HN 0.127 nan 8.290 nan 0.000 0.481 120 P HA 0.151 nan 4.420 nan 0.000 0.272 120 P C 0.003 177.362 177.300 0.099 0.000 1.230 120 P CA -0.258 62.999 63.100 0.262 0.000 0.788 120 P CB 0.345 32.127 31.700 0.136 0.000 0.949 121 F N 2.029 121.752 119.950 -0.378 0.000 2.120 121 F HA -0.267 4.259 4.527 -0.002 0.000 0.300 121 F C 2.288 177.902 175.800 -0.310 0.000 1.095 121 F CA 2.592 60.133 58.000 -0.764 0.000 1.249 121 F CB -0.819 37.569 39.000 -1.021 0.000 0.995 121 F HN 0.304 nan 8.300 nan 0.000 0.480 122 S N -0.546 115.045 115.700 -0.181 0.000 2.399 122 S HA -0.215 4.254 4.470 -0.001 0.000 0.231 122 S C 1.963 176.441 174.600 -0.202 0.000 1.022 122 S CA 1.290 59.381 58.200 -0.182 0.000 0.983 122 S CB -0.616 62.556 63.200 -0.048 0.000 0.803 122 S HN 0.515 nan 8.310 nan 0.000 0.480 123 K N 0.563 120.877 120.400 -0.145 0.000 2.116 123 K HA 0.128 4.447 4.320 -0.001 0.000 0.203 123 K C 2.099 178.618 176.600 -0.135 0.000 1.052 123 K CA 1.019 57.248 56.287 -0.098 0.000 0.952 123 K CB -0.348 32.136 32.500 -0.028 0.000 0.729 123 K HN 0.261 nan 8.250 nan 0.000 0.446 124 V N 1.970 121.765 119.914 -0.197 0.000 2.343 124 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 124 V C 2.325 178.237 176.094 -0.302 0.000 1.051 124 V CA 1.720 63.901 62.300 -0.199 0.000 1.036 124 V CB -0.356 31.354 31.823 -0.187 0.000 0.654 124 V HN 0.299 nan 8.190 nan 0.000 0.451 125 K N 0.138 120.234 120.400 -0.506 0.000 2.057 125 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 125 K C 2.192 178.657 176.600 -0.224 0.000 1.049 125 K CA 1.519 57.548 56.287 -0.428 0.000 0.931 125 K CB -0.355 31.830 32.500 -0.524 0.000 0.714 125 K HN 0.434 nan 8.250 nan 0.000 0.440 126 A N 0.988 123.701 122.820 -0.179 0.000 1.898 126 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 126 A C 2.013 179.551 177.584 -0.075 0.000 1.181 126 A CA 1.291 53.266 52.037 -0.103 0.000 0.620 126 A CB -0.621 18.332 19.000 -0.079 0.000 0.819 126 A HN 0.371 nan 8.150 nan 0.000 0.442 127 L N 0.034 121.212 121.223 -0.076 0.000 1.994 127 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 127 L C 2.448 179.301 176.870 -0.029 0.000 1.071 127 L CA 2.321 57.139 54.840 -0.037 0.000 0.745 127 L CB -1.071 40.972 42.059 -0.026 0.000 0.892 127 L HN 0.461 nan 8.230 nan 0.000 0.431 128 C N -0.824 118.436 119.300 -0.067 0.000 2.422 128 C HA -0.108 4.351 4.460 -0.001 0.000 0.279 128 C C 2.872 177.817 174.990 -0.075 0.000 1.305 128 C CA 1.095 60.065 59.018 -0.080 0.000 1.757 128 C CB -1.311 26.341 27.740 -0.146 0.000 1.962 128 C HN 0.652 nan 8.230 nan 0.000 0.499 129 S N 0.369 116.025 115.700 -0.073 0.000 2.383 129 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 129 S C 1.820 176.412 174.600 -0.013 0.000 1.026 129 S CA 0.989 59.158 58.200 -0.052 0.000 0.981 129 S CB -0.280 62.886 63.200 -0.056 0.000 0.818 129 S HN 0.629 nan 8.310 nan 0.000 0.472 130 E N 1.196 121.394 120.200 -0.003 0.000 2.153 130 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 130 E C 1.716 178.347 176.600 0.052 0.000 0.988 130 E CA 0.713 57.124 56.400 0.018 0.000 0.811 130 E CB -0.207 29.502 29.700 0.014 0.000 0.746 130 E HN 0.481 nan 8.360 nan 0.000 0.466 131 L N -0.107 121.167 121.223 0.086 0.000 2.558 131 L HA 0.130 4.470 4.340 -0.001 0.000 0.225 131 L C 0.372 177.396 176.870 0.257 0.000 1.128 131 L CA 0.069 55.021 54.840 0.187 0.000 0.868 131 L CB 0.004 42.250 42.059 0.310 0.000 1.006 131 L HN 0.018 nan 8.230 nan 0.000 0.454 132 R N -0.293 120.279 120.500 0.121 0.000 3.532 132 R HA -0.139 4.200 4.340 -0.001 0.000 0.284 132 R C 0.375 176.681 176.300 0.010 0.000 1.140 132 R CA 0.352 56.504 56.100 0.087 0.000 0.768 132 R CB -2.366 28.008 30.300 0.123 0.000 1.252 132 R HN 0.499 nan 8.270 nan 0.000 0.454 133 G N -0.834 107.824 108.800 -0.236 0.000 3.209 133 G HA2 0.719 4.678 3.960 -0.001 0.000 0.236 133 G HA3 0.719 4.678 3.960 -0.001 0.000 0.236 133 G C -0.703 173.931 174.900 -0.445 0.000 1.329 133 G CA -0.247 44.387 45.100 -0.777 0.000 1.015 133 G HN 0.015 nan 8.290 nan 0.000 0.571 134 T N -0.503 113.769 114.554 -0.470 0.000 2.906 134 T HA 0.466 4.815 4.350 -0.001 0.000 0.295 134 T C -0.291 174.295 174.700 -0.189 0.000 1.061 134 T CA -0.312 61.639 62.100 -0.249 0.000 1.000 134 T CB 1.977 70.730 68.868 -0.192 0.000 1.103 134 T HN 0.358 nan 8.240 nan 0.000 0.486 135 V N 2.472 122.324 119.914 -0.103 0.000 2.599 135 V HA 0.334 4.453 4.120 -0.001 0.000 0.300 135 V C 1.073 177.175 176.094 0.014 0.000 1.034 135 V CA -0.576 61.700 62.300 -0.040 0.000 1.115 135 V CB 0.232 32.058 31.823 0.004 0.000 0.934 135 V HN 1.126 nan 8.190 nan 0.000 0.485 136 A N 6.961 129.806 122.820 0.041 0.000 2.584 136 A HA 0.284 4.603 4.320 -0.001 0.000 0.239 136 A C -0.162 177.448 177.584 0.043 0.000 1.043 136 A CA 0.537 52.625 52.037 0.084 0.000 0.756 136 A CB -0.388 18.621 19.000 0.016 0.000 0.963 136 A HN 0.748 nan 8.150 nan 0.000 0.511 137 I N 4.633 125.255 120.570 0.085 0.000 2.468 137 I HA 0.285 4.454 4.170 -0.001 0.000 0.285 137 I C -2.550 173.634 176.117 0.110 0.000 1.039 137 I CA -2.061 59.284 61.300 0.075 0.000 1.074 137 I CB 2.664 40.692 38.000 0.047 0.000 1.228 137 I HN 0.369 nan 8.210 nan 0.000 0.436 138 P HA 0.297 nan 4.420 nan 0.000 0.287 138 P C 0.036 177.489 177.300 0.255 0.000 1.307 138 P CA -0.552 62.667 63.100 0.199 0.000 0.777 138 P CB 0.747 32.668 31.700 0.368 0.000 0.883 139 R N 2.252 122.789 120.500 0.063 0.000 2.280 139 R HA 0.165 4.504 4.340 -0.001 0.000 0.195 139 R C 0.271 176.462 176.300 -0.182 0.000 0.935 139 R CA 0.449 56.567 56.100 0.030 0.000 1.033 139 R CB -0.374 29.909 30.300 -0.028 0.000 0.964 139 R HN 0.650 nan 8.270 nan 0.000 0.489 140 N N -3.048 115.336 118.700 -0.527 0.000 3.020 140 N HA 0.231 4.970 4.740 -0.001 0.000 0.248 140 N C 0.081 174.988 175.510 -1.004 0.000 1.480 140 N CA -0.120 52.398 53.050 -0.886 0.000 0.874 140 N CB 0.282 38.567 38.487 -0.338 0.000 1.433 140 N HN -0.220 nan 8.380 nan 0.000 0.530 141 A N -0.267 122.123 122.820 -0.716 0.000 1.940 141 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 141 A C 1.701 179.206 177.584 -0.132 0.000 1.176 141 A CA 1.648 53.518 52.037 -0.279 0.000 0.631 141 A CB -0.903 18.054 19.000 -0.071 0.000 0.814 141 A HN 0.778 nan 8.150 nan 0.000 0.446 142 E N -0.524 119.606 120.200 -0.116 0.000 2.072 142 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 142 E C 2.002 178.600 176.600 -0.004 0.000 0.985 142 E CA 1.168 57.546 56.400 -0.036 0.000 0.801 142 E CB -0.106 29.584 29.700 -0.016 0.000 0.750 142 E HN 0.737 nan 8.360 nan 0.000 0.452 143 E N 0.451 120.641 120.200 -0.016 0.000 2.150 143 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 143 E C 1.858 178.435 176.600 -0.039 0.000 0.985 143 E CA 0.763 57.204 56.400 0.068 0.000 0.814 143 E CB -0.104 29.667 29.700 0.119 0.000 0.752 143 E HN 0.119 nan 8.360 nan 0.000 0.466 144 N N 1.203 119.885 118.700 -0.031 0.000 2.084 144 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 144 N C 1.513 177.026 175.510 0.004 0.000 1.030 144 N CA 1.323 54.403 53.050 0.050 0.000 0.849 144 N CB 0.153 38.761 38.487 0.201 0.000 1.012 144 N HN -0.013 nan 8.380 nan 0.000 0.423 145 K N -0.214 120.189 120.400 0.005 0.000 2.097 145 K HA -0.008 4.311 4.320 -0.001 0.000 0.205 145 K C 2.028 178.622 176.600 -0.011 0.000 1.050 145 K CA 1.104 57.396 56.287 0.007 0.000 0.938 145 K CB -0.157 32.352 32.500 0.016 0.000 0.718 145 K HN 0.230 nan 8.250 nan 0.000 0.442 146 A N 1.465 124.278 122.820 -0.013 0.000 1.902 146 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 146 A C 2.120 179.617 177.584 -0.146 0.000 1.181 146 A CA 1.294 53.339 52.037 0.013 0.000 0.623 146 A CB -0.548 18.562 19.000 0.183 0.000 0.818 146 A HN 0.168 nan 8.150 nan 0.000 0.443 147 I N -0.774 119.566 120.570 -0.384 0.000 2.252 147 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 147 I C 2.791 178.793 176.117 -0.191 0.000 1.102 147 I CA 1.633 62.642 61.300 -0.485 0.000 1.385 147 I CB -0.350 37.312 38.000 -0.563 0.000 1.064 147 I HN 0.520 nan 8.210 nan 0.000 0.414 148 Q N 1.083 120.820 119.800 -0.106 0.000 2.061 148 Q HA -0.286 4.053 4.340 -0.001 0.000 0.204 148 Q C 2.034 178.029 176.000 -0.007 0.000 0.984 148 Q CA 1.963 57.745 55.803 -0.036 0.000 0.846 148 Q CB 0.080 28.817 28.738 -0.002 0.000 0.902 148 Q HN 0.422 nan 8.270 nan 0.000 0.421 149 E N -0.319 119.881 120.200 0.001 0.000 2.051 149 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 149 E C 1.849 178.486 176.600 0.062 0.000 0.991 149 E CA 1.172 57.593 56.400 0.034 0.000 0.799 149 E CB -0.189 29.536 29.700 0.042 0.000 0.748 149 E HN 0.207 nan 8.360 nan 0.000 0.449 150 V N 0.030 119.977 119.914 0.056 0.000 2.427 150 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 150 V C 1.906 178.061 176.094 0.101 0.000 1.051 150 V CA 1.880 64.237 62.300 0.094 0.000 1.048 150 V CB -0.245 31.645 31.823 0.113 0.000 0.666 150 V HN 0.365 nan 8.190 nan 0.000 0.456 151 A N -1.537 121.309 122.820 0.044 0.000 1.929 151 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 151 A C 1.757 179.441 177.584 0.167 0.000 1.176 151 A CA 1.801 53.870 52.037 0.053 0.000 0.628 151 A CB -0.241 18.755 19.000 -0.007 0.000 0.816 151 A HN 0.591 nan 8.150 nan 0.000 0.444 152 K N -2.499 117.971 120.400 0.116 0.000 6.796 152 K HA -0.180 4.139 4.320 -0.001 0.000 0.469 152 K C 0.817 177.453 176.600 0.061 0.000 0.368 152 K CA 2.405 58.747 56.287 0.091 0.000 1.945 152 K CB -2.144 30.415 32.500 0.099 0.000 0.693 152 K HN 0.777 nan 8.250 nan 0.000 0.773 153 T N -1.636 112.964 114.554 0.076 0.000 2.889 153 T HA 0.602 4.951 4.350 -0.001 0.000 0.278 153 T C 0.133 174.852 174.700 0.033 0.000 0.995 153 T CA -0.330 61.802 62.100 0.052 0.000 0.966 153 T CB 1.579 70.485 68.868 0.062 0.000 1.237 153 T HN 0.383 nan 8.240 nan 0.000 0.591 154 S N -0.047 115.671 115.700 0.030 0.000 2.552 154 S HA 0.502 4.971 4.470 -0.001 0.000 0.289 154 S C -0.008 174.564 174.600 -0.046 0.000 1.304 154 S CA -0.644 57.543 58.200 -0.022 0.000 1.063 154 S CB -0.437 62.769 63.200 0.010 0.000 0.848 154 S HN 1.327 nan 8.310 nan 0.000 0.499 155 A N 2.488 125.217 122.820 -0.152 0.000 2.475 155 A HA 0.737 5.056 4.320 -0.001 0.000 0.301 155 A C -0.727 176.742 177.584 -0.191 0.000 1.059 155 A CA -0.879 51.086 52.037 -0.120 0.000 0.710 155 A CB 0.678 19.645 19.000 -0.054 0.000 1.288 155 A HN 0.667 nan 8.150 nan 0.000 0.408 156 F N 0.746 120.697 119.950 0.002 0.000 2.459 156 F HA 0.482 5.008 4.527 -0.001 0.000 0.346 156 F C 0.550 176.334 175.800 -0.027 0.000 1.128 156 F CA 0.246 58.260 58.000 0.022 0.000 1.268 156 F CB 0.702 39.880 39.000 0.297 0.000 1.161 156 F HN 0.356 nan 8.300 nan 0.000 0.583 157 L N 1.102 122.403 121.223 0.130 0.000 2.322 157 L HA 0.525 4.864 4.340 -0.001 0.000 0.269 157 L C 0.800 177.737 176.870 0.113 0.000 1.012 157 L CA -1.051 53.764 54.840 -0.041 0.000 0.815 157 L CB 1.525 43.336 42.059 -0.414 0.000 1.295 157 L HN 0.706 nan 8.230 nan 0.000 0.438 158 G N 2.407 111.278 108.800 0.120 0.000 3.316 158 G HA2 0.496 4.455 3.960 -0.001 0.000 0.255 158 G HA3 0.496 4.455 3.960 -0.001 0.000 0.255 158 G C -0.302 174.702 174.900 0.173 0.000 0.880 158 G CA 0.112 45.345 45.100 0.222 0.000 1.956 158 G HN 0.329 nan 8.290 nan 0.000 0.634 159 I N 0.620 121.215 120.570 0.041 0.000 2.656 159 I HA 0.530 4.699 4.170 -0.001 0.000 0.292 159 I C -0.208 175.926 176.117 0.028 0.000 1.144 159 I CA -0.705 60.617 61.300 0.037 0.000 1.038 159 I CB 2.915 40.882 38.000 -0.055 0.000 1.244 159 I HN 0.253 nan 8.210 nan 0.000 0.420 160 T N -0.175 114.439 114.554 0.099 0.000 2.821 160 T HA 0.411 4.760 4.350 -0.001 0.000 0.306 160 T C -1.222 173.389 174.700 -0.148 0.000 1.313 160 T CA -0.686 61.434 62.100 0.034 0.000 1.012 160 T CB 2.081 70.861 68.868 -0.148 0.000 1.298 160 T HN 0.666 nan 8.240 nan 0.000 0.502 161 D N -0.454 119.661 120.400 -0.475 0.000 2.788 161 D HA 0.191 4.830 4.640 -0.001 0.000 0.289 161 D C 0.675 176.763 176.300 -0.354 0.000 1.340 161 D CA -0.443 53.146 54.000 -0.685 0.000 0.831 161 D CB 0.223 40.150 40.800 -1.454 0.000 1.103 161 D HN 0.727 nan 8.370 nan 0.000 0.476 162 E N 0.028 120.101 120.200 -0.212 0.000 2.110 162 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 162 E C 1.791 178.324 176.600 -0.111 0.000 0.988 162 E CA 0.969 57.290 56.400 -0.133 0.000 0.804 162 E CB 0.451 30.100 29.700 -0.085 0.000 0.745 162 E HN 0.169 nan 8.360 nan 0.000 0.458 163 V N 0.576 120.427 119.914 -0.106 0.000 2.255 163 V HA -0.106 4.013 4.120 -0.001 0.000 0.243 163 V C 1.129 177.170 176.094 -0.089 0.000 1.038 163 V CA 1.378 63.631 62.300 -0.078 0.000 1.008 163 V CB -0.023 31.765 31.823 -0.057 0.000 0.645 163 V HN 0.126 nan 8.190 nan 0.000 0.449 164 T N 0.865 115.349 114.554 -0.118 0.000 2.842 164 T HA 0.329 4.678 4.350 -0.001 0.000 0.308 164 T C -0.474 174.123 174.700 -0.172 0.000 1.041 164 T CA -0.277 61.754 62.100 -0.116 0.000 0.964 164 T CB 1.345 70.159 68.868 -0.090 0.000 0.972 164 T HN 0.312 nan 8.240 nan 0.000 0.460 165 E N 2.052 122.162 120.200 -0.151 0.000 2.493 165 E HA 0.351 4.700 4.350 -0.001 0.000 0.255 165 E C 1.367 177.864 176.600 -0.171 0.000 0.999 165 E CA 1.423 57.717 56.400 -0.177 0.000 0.934 165 E CB -0.332 29.299 29.700 -0.116 0.000 0.940 165 E HN 0.876 nan 8.360 nan 0.000 0.473 166 G N 3.744 112.400 108.800 -0.241 0.000 2.234 166 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.235 166 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.235 166 G C 0.137 174.971 174.900 -0.110 0.000 0.997 166 G CA 0.318 45.336 45.100 -0.138 0.000 0.623 166 G HN 0.632 nan 8.290 nan 0.000 0.514 167 Q N 0.836 120.515 119.800 -0.202 0.000 2.462 167 Q HA 0.681 5.020 4.340 -0.001 0.000 0.247 167 Q C -0.451 175.435 176.000 -0.189 0.000 1.044 167 Q CA -0.890 54.854 55.803 -0.098 0.000 0.803 167 Q CB -0.191 28.506 28.738 -0.067 0.000 1.190 167 Q HN 0.188 nan 8.270 nan 0.000 0.507 168 F N 3.594 123.558 119.950 0.024 0.000 2.484 168 F HA 0.369 4.895 4.527 -0.001 0.000 0.360 168 F C 0.471 176.223 175.800 -0.081 0.000 1.101 168 F CA 0.157 58.167 58.000 0.016 0.000 1.251 168 F CB 0.661 39.751 39.000 0.151 0.000 1.132 168 F HN 0.348 nan 8.300 nan 0.000 0.570 169 M N 2.967 122.571 119.600 0.008 0.000 2.572 169 M HA 0.321 4.801 4.480 -0.001 0.000 0.299 169 M C -1.060 175.187 176.300 -0.087 0.000 1.205 169 M CA -1.004 54.245 55.300 -0.086 0.000 0.876 169 M CB 1.770 34.356 32.600 -0.024 0.000 1.728 169 M HN 0.361 nan 8.290 nan 0.000 0.458 170 Y N 0.284 120.646 120.300 0.104 0.000 2.397 170 Y HA 0.135 4.685 4.550 -0.001 0.000 0.335 170 Y C 1.732 177.671 175.900 0.066 0.000 1.213 170 Y CA -0.258 57.891 58.100 0.083 0.000 1.391 170 Y CB 0.235 38.739 38.460 0.074 0.000 1.293 170 Y HN 0.535 nan 8.280 nan 0.000 0.557 171 V N -1.203 118.853 119.914 0.236 0.000 2.720 171 V HA -0.206 3.913 4.120 -0.001 0.000 0.256 171 V C 1.282 177.450 176.094 0.123 0.000 1.082 171 V CA 2.075 64.472 62.300 0.161 0.000 1.101 171 V CB -1.473 30.457 31.823 0.179 0.000 0.693 171 V HN 0.937 nan 8.190 nan 0.000 0.479 172 T N -2.271 112.366 114.554 0.138 0.000 3.107 172 T HA 0.535 4.884 4.350 -0.001 0.000 0.249 172 T C 0.972 175.731 174.700 0.098 0.000 1.096 172 T CA 0.456 62.604 62.100 0.079 0.000 1.012 172 T CB -0.316 68.567 68.868 0.024 0.000 0.977 172 T HN 1.818 nan 8.240 nan 0.000 0.527 173 G N -0.554 108.338 108.800 0.154 0.000 2.697 173 G HA2 0.457 4.416 3.960 -0.001 0.000 0.686 173 G HA3 0.457 4.416 3.960 -0.001 0.000 0.686 173 G C -0.025 175.010 174.900 0.225 0.000 1.179 173 G CA -0.575 44.611 45.100 0.143 0.000 0.765 173 G HN 1.840 nan 8.290 nan 0.000 0.649 174 G N 0.133 109.039 108.800 0.177 0.000 2.712 174 G HA2 0.320 4.279 3.960 -0.001 0.000 0.686 174 G HA3 0.320 4.279 3.960 -0.001 0.000 0.686 174 G C -0.160 174.835 174.900 0.158 0.000 1.181 174 G CA 0.117 45.340 45.100 0.206 0.000 0.762 174 G HN 1.213 nan 8.290 nan 0.000 0.641 175 R N -0.089 120.472 120.500 0.102 0.000 2.543 175 R HA 0.424 4.763 4.340 -0.001 0.000 0.277 175 R C 0.911 177.191 176.300 -0.035 0.000 1.074 175 R CA -0.675 55.438 56.100 0.021 0.000 1.076 175 R CB 0.742 31.073 30.300 0.052 0.000 0.993 175 R HN 0.674 nan 8.270 nan 0.000 0.459 176 L N 2.494 123.603 121.223 -0.190 0.000 2.490 176 L HA -0.022 4.317 4.340 -0.001 0.000 0.274 176 L C 0.964 177.883 176.870 0.080 0.000 1.201 176 L CA 1.092 55.785 54.840 -0.246 0.000 0.869 176 L CB 0.975 42.987 42.059 -0.077 0.000 1.123 176 L HN 0.906 nan 8.230 nan 0.000 0.484 177 T N 1.943 116.640 114.554 0.238 0.000 3.499 177 T HA 0.125 4.474 4.350 -0.001 0.000 0.227 177 T C 0.359 175.154 174.700 0.159 0.000 0.946 177 T CA 0.066 62.291 62.100 0.207 0.000 1.368 177 T CB -0.762 68.252 68.868 0.243 0.000 1.227 177 T HN 0.390 nan 8.240 nan 0.000 0.398 178 Y N 3.872 124.252 120.300 0.133 0.000 2.511 178 Y HA 0.462 5.011 4.550 -0.001 0.000 0.332 178 Y C 0.023 175.852 175.900 -0.120 0.000 1.177 178 Y CA -0.230 57.880 58.100 0.016 0.000 1.422 178 Y CB 0.406 38.900 38.460 0.055 0.000 1.271 178 Y HN 0.674 nan 8.280 nan 0.000 0.550 179 S N 3.725 118.596 115.700 -1.382 0.000 2.570 179 S HA 0.415 4.885 4.470 -0.001 0.000 0.270 179 S C -1.263 172.107 174.600 -2.051 0.000 1.149 179 S CA -1.066 56.025 58.200 -1.848 0.000 0.837 179 S CB 1.743 64.319 63.200 -1.041 0.000 1.124 179 S HN 0.692 nan 8.310 nan 0.000 0.465 180 N N 0.397 117.560 118.700 -2.562 0.000 2.646 180 N HA 0.326 5.065 4.740 -0.001 0.000 0.296 180 N C -1.736 173.136 175.510 -1.063 0.000 1.886 180 N CA -0.491 51.655 53.050 -1.507 0.000 0.855 180 N CB 0.125 37.895 38.487 -1.194 0.000 1.336 180 N HN 0.716 nan 8.380 nan 0.000 0.496 181 W N 1.580 122.509 121.300 -0.617 0.000 2.158 181 W HA 0.210 4.869 4.660 -0.001 0.000 0.339 181 W C 1.233 177.650 176.519 -0.170 0.000 1.294 181 W CA -0.501 56.690 57.345 -0.257 0.000 1.231 181 W CB 0.628 29.972 29.460 -0.194 0.000 1.143 181 W HN 0.034 nan 8.180 nan 0.000 0.571 182 K N 2.805 123.333 120.400 0.213 0.000 2.219 182 K HA 0.068 4.387 4.320 -0.001 0.000 0.258 182 K C 0.337 176.982 176.600 0.076 0.000 1.008 182 K CA -0.612 55.735 56.287 0.101 0.000 0.928 182 K CB 0.485 33.046 32.500 0.101 0.000 0.983 182 K HN 0.386 nan 8.250 nan 0.000 0.484 183 K N 1.910 122.328 120.400 0.030 0.000 2.489 183 K HA -0.131 4.188 4.320 -0.001 0.000 0.278 183 K C -0.664 175.934 176.600 -0.002 0.000 1.000 183 K CA 0.886 57.178 56.287 0.008 0.000 1.012 183 K CB 0.242 32.742 32.500 -0.001 0.000 0.903 183 K HN 0.752 nan 8.250 nan 0.000 0.485 184 D N 0.985 121.370 120.400 -0.024 0.000 2.946 184 D HA -0.147 4.492 4.640 -0.001 0.000 0.202 184 D C -0.697 175.561 176.300 -0.070 0.000 1.068 184 D CA 1.217 55.192 54.000 -0.041 0.000 1.011 184 D CB -0.337 40.449 40.800 -0.023 0.000 1.105 184 D HN 0.584 nan 8.370 nan 0.000 0.425 185 E N 0.411 120.561 120.200 -0.082 0.000 2.221 185 E HA 0.453 4.802 4.350 -0.001 0.000 0.268 185 E C -2.185 174.110 176.600 -0.508 0.000 0.933 185 E CA -1.600 54.700 56.400 -0.167 0.000 0.809 185 E CB 1.677 31.401 29.700 0.041 0.000 1.190 185 E HN 0.049 nan 8.360 nan 0.000 0.406 186 P HA 0.153 nan 4.420 nan 0.000 0.278 186 P C -0.012 177.121 177.300 -0.279 0.000 1.238 186 P CA -0.211 62.479 63.100 -0.684 0.000 0.794 186 P CB 0.798 31.887 31.700 -1.018 0.000 0.955 187 N N 0.219 118.854 118.700 -0.109 0.000 2.143 187 N HA -0.015 4.725 4.740 -0.001 0.000 0.222 187 N C 0.034 175.564 175.510 0.033 0.000 1.264 187 N CA -0.121 52.915 53.050 -0.024 0.000 0.897 187 N CB -0.791 37.709 38.487 0.021 0.000 1.092 187 N HN 0.252 nan 8.380 nan 0.000 0.516 188 D N 0.716 121.147 120.400 0.052 0.000 2.692 188 D HA -0.272 4.367 4.640 -0.001 0.000 0.233 188 D C -0.486 175.854 176.300 0.068 0.000 1.172 188 D CA 0.749 54.785 54.000 0.060 0.000 0.636 188 D CB -1.696 39.111 40.800 0.012 0.000 1.028 188 D HN 0.587 nan 8.370 nan 0.000 0.419 189 H N -0.419 118.658 119.070 0.011 0.000 2.948 189 H HA 0.399 4.955 4.556 -0.001 0.000 0.351 189 H C 1.739 177.075 175.328 0.014 0.000 1.079 189 H CA 2.051 58.105 56.048 0.010 0.000 1.407 189 H CB 0.333 30.105 29.762 0.017 0.000 1.373 189 H HN 0.462 nan 8.280 nan 0.000 0.605 190 G N 2.158 110.628 108.800 -0.550 0.000 2.629 190 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.313 190 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.313 190 G C 1.375 176.200 174.900 -0.125 0.000 1.217 190 G CA 1.452 46.376 45.100 -0.293 0.000 0.994 190 G HN 1.138 nan 8.290 nan 0.000 0.549 191 S N 0.560 116.229 115.700 -0.051 0.000 2.522 191 S HA 0.464 4.933 4.470 -0.001 0.000 0.227 191 S C 1.348 175.938 174.600 -0.016 0.000 0.986 191 S CA 1.172 59.355 58.200 -0.029 0.000 0.929 191 S CB 0.073 63.267 63.200 -0.009 0.000 0.769 191 S HN 2.702 nan 8.310 nan 0.000 0.529 192 G N -0.104 108.696 108.800 0.000 0.000 2.316 192 G HA2 0.317 4.276 3.960 -0.001 0.000 0.468 192 G HA3 0.317 4.276 3.960 -0.001 0.000 0.468 192 G C -1.949 172.982 174.900 0.051 0.000 1.523 192 G CA -1.070 44.038 45.100 0.014 0.000 0.972 192 G HN 0.201 nan 8.290 nan 0.000 0.667 193 E N 0.357 120.597 120.200 0.067 0.000 2.281 193 E HA 0.419 4.768 4.350 -0.001 0.000 0.266 193 E C -0.965 175.702 176.600 0.113 0.000 0.893 193 E CA -0.788 55.677 56.400 0.107 0.000 0.798 193 E CB 2.093 31.878 29.700 0.141 0.000 1.245 193 E HN 0.379 nan 8.360 nan 0.000 0.410 194 D N 0.996 121.446 120.400 0.084 0.000 2.500 194 D HA 0.122 4.761 4.640 -0.001 0.000 0.217 194 D C 0.163 176.513 176.300 0.083 0.000 1.159 194 D CA 0.119 54.144 54.000 0.042 0.000 0.828 194 D CB 0.491 41.253 40.800 -0.063 0.000 1.039 194 D HN 0.225 nan 8.370 nan 0.000 0.512 195 c N 0.428 119.073 118.600 0.075 0.000 2.423 195 c HA 0.737 5.306 4.570 -0.001 0.000 0.378 195 c C 0.188 174.355 174.090 0.127 0.000 1.244 195 c CA -0.532 55.773 56.329 -0.040 0.000 1.978 195 c CB 2.143 44.537 42.510 -0.193 0.000 2.252 195 c HN -0.084 nan 8.230 nan 0.000 0.526 196 V N 1.250 121.186 119.914 0.036 0.000 2.709 196 V HA 0.686 4.805 4.120 -0.001 0.000 0.308 196 V C -0.138 175.881 176.094 -0.124 0.000 1.062 196 V CA -0.295 61.973 62.300 -0.053 0.000 0.901 196 V CB 2.111 33.761 31.823 -0.287 0.000 1.003 196 V HN 1.052 nan 8.190 nan 0.000 0.425 197 T N 1.592 116.002 114.554 -0.241 0.000 2.893 197 T HA 0.745 5.094 4.350 -0.001 0.000 0.291 197 T C -0.624 173.875 174.700 -0.336 0.000 1.028 197 T CA -0.547 61.324 62.100 -0.381 0.000 0.995 197 T CB 2.112 70.581 68.868 -0.665 0.000 1.051 197 T HN 0.630 nan 8.240 nan 0.000 0.470 198 I N 3.706 124.090 120.570 -0.309 0.000 2.331 198 I HA 0.560 4.729 4.170 -0.001 0.000 0.292 198 I C 0.155 176.215 176.117 -0.095 0.000 0.998 198 I CA -0.644 60.559 61.300 -0.161 0.000 1.267 198 I CB 0.463 38.377 38.000 -0.145 0.000 1.386 198 I HN 0.777 nan 8.210 nan 0.000 0.476 199 V N 4.320 124.224 119.914 -0.017 0.000 4.850 199 V HA 0.501 4.620 4.120 -0.001 0.000 0.283 199 V C -0.338 175.765 176.094 0.016 0.000 1.437 199 V CA -0.545 61.747 62.300 -0.014 0.000 0.825 199 V CB 0.438 32.252 31.823 -0.015 0.000 1.338 199 V HN 0.762 nan 8.190 nan 0.000 0.445 200 D N 0.802 121.212 120.400 0.017 0.000 2.472 200 D HA -0.013 4.626 4.640 -0.001 0.000 0.237 200 D C 0.110 176.425 176.300 0.025 0.000 1.141 200 D CA 0.665 54.676 54.000 0.019 0.000 0.875 200 D CB 0.124 40.933 40.800 0.015 0.000 1.192 200 D HN 0.717 nan 8.370 nan 0.000 0.450 201 N N 1.105 119.818 118.700 0.022 0.000 2.815 201 N HA -0.187 4.552 4.740 -0.001 0.000 0.247 201 N C 1.226 176.756 175.510 0.033 0.000 1.030 201 N CA 1.708 54.770 53.050 0.021 0.000 0.881 201 N CB -1.591 36.904 38.487 0.014 0.000 1.134 201 N HN 1.007 nan 8.380 nan 0.000 0.582 202 G N -1.079 107.750 108.800 0.049 0.000 2.159 202 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.256 202 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.256 202 G C 0.112 175.100 174.900 0.145 0.000 0.977 202 G CA 0.539 45.692 45.100 0.088 0.000 0.652 202 G HN 0.448 nan 8.290 nan 0.000 0.531 203 L N -0.719 120.560 121.223 0.095 0.000 2.472 203 L HA 0.504 4.843 4.340 -0.001 0.000 0.260 203 L C 0.746 177.775 176.870 0.266 0.000 1.209 203 L CA -0.576 54.313 54.840 0.081 0.000 0.817 203 L CB 0.276 42.360 42.059 0.042 0.000 1.106 203 L HN 0.134 nan 8.230 nan 0.000 0.479 204 W N 0.783 122.010 121.300 -0.123 0.000 2.578 204 W HA 0.452 5.111 4.660 -0.002 0.000 0.346 204 W C -0.176 176.396 176.519 0.087 0.000 1.075 204 W CA -0.912 56.342 57.345 -0.153 0.000 1.233 204 W CB 0.780 29.905 29.460 -0.559 0.000 1.358 204 W HN 0.292 nan 8.180 nan 0.000 0.574 205 N N 1.685 120.570 118.700 0.308 0.000 2.287 205 N HA 0.162 4.901 4.740 -0.001 0.000 0.289 205 N C -1.567 174.098 175.510 0.259 0.000 1.066 205 N CA -0.514 52.703 53.050 0.278 0.000 0.841 205 N CB 1.400 39.950 38.487 0.105 0.000 1.599 205 N HN 0.369 nan 8.380 nan 0.000 0.476 206 D N 2.768 123.325 120.400 0.261 0.000 2.304 206 D HA 0.412 5.051 4.640 -0.001 0.000 0.250 206 D C 0.397 176.787 176.300 0.151 0.000 1.107 206 D CA -0.189 53.940 54.000 0.215 0.000 0.885 206 D CB 0.937 41.861 40.800 0.206 0.000 1.192 206 D HN 0.603 nan 8.370 nan 0.000 0.436 207 I N -2.367 118.296 120.570 0.156 0.000 3.279 207 I HA 0.463 4.632 4.170 -0.001 0.000 0.315 207 I C -0.239 175.990 176.117 0.186 0.000 1.187 207 I CA -1.313 60.078 61.300 0.152 0.000 0.953 207 I CB 1.939 40.013 38.000 0.123 0.000 1.279 207 I HN 0.271 nan 8.210 nan 0.000 0.465 208 S N 0.678 116.490 115.700 0.188 0.000 2.549 208 S HA 0.110 4.579 4.470 -0.001 0.000 0.286 208 S C 0.897 175.645 174.600 0.245 0.000 1.314 208 S CA -0.495 57.810 58.200 0.176 0.000 1.062 208 S CB 0.444 63.736 63.200 0.154 0.000 0.865 208 S HN 0.711 nan 8.310 nan 0.000 0.498 209 c N 4.043 122.734 118.600 0.151 0.000 2.472 209 c HA 0.048 4.617 4.570 -0.001 0.000 0.278 209 c C 2.286 176.491 174.090 0.193 0.000 1.447 209 c CA 0.040 56.438 56.329 0.114 0.000 1.773 209 c CB -1.546 40.956 42.510 -0.014 0.000 1.793 209 c HN 0.868 nan 8.230 nan 0.000 0.544 210 Q N 0.930 120.843 119.800 0.188 0.000 2.425 210 Q HA 0.305 4.644 4.340 -0.001 0.000 0.204 210 Q C 1.035 177.159 176.000 0.207 0.000 0.933 210 Q CA 0.314 56.217 55.803 0.166 0.000 0.939 210 Q CB -0.186 28.616 28.738 0.107 0.000 1.044 210 Q HN 0.661 nan 8.270 nan 0.000 0.513 211 A N 0.125 123.123 122.820 0.297 0.000 2.386 211 A HA 0.432 4.751 4.320 -0.001 0.000 0.248 211 A C -0.071 177.667 177.584 0.257 0.000 1.082 211 A CA -0.310 51.862 52.037 0.224 0.000 0.789 211 A CB 0.564 19.726 19.000 0.269 0.000 1.025 211 A HN 0.126 nan 8.150 nan 0.000 0.490 212 S N 1.628 117.293 115.700 -0.059 0.000 2.422 212 S HA 0.545 5.014 4.470 -0.001 0.000 0.308 212 S C -0.474 173.839 174.600 -0.478 0.000 1.097 212 S CA -0.448 57.711 58.200 -0.069 0.000 1.099 212 S CB 0.089 63.262 63.200 -0.044 0.000 0.976 212 S HN 0.704 nan 8.310 nan 0.000 0.471 213 H N 0.496 119.536 119.070 -0.050 0.000 2.949 213 H HA 0.343 4.898 4.556 -0.002 0.000 0.356 213 H C -0.235 175.071 175.328 -0.036 0.000 1.212 213 H CA -0.735 55.177 56.048 -0.227 0.000 1.136 213 H CB 1.156 30.470 29.762 -0.747 0.000 1.869 213 H HN 0.361 nan 8.280 nan 0.000 0.556 214 T N 1.446 116.057 114.554 0.094 0.000 2.867 214 T HA 0.233 4.582 4.350 -0.001 0.000 0.297 214 T C 0.485 175.252 174.700 0.112 0.000 0.989 214 T CA -0.249 61.905 62.100 0.089 0.000 1.159 214 T CB 0.035 68.945 68.868 0.069 0.000 0.928 214 T HN 0.550 nan 8.240 nan 0.000 0.538 215 A N 3.915 126.795 122.820 0.100 0.000 2.354 215 A HA 0.553 4.872 4.320 -0.001 0.000 0.281 215 A C -0.166 177.443 177.584 0.041 0.000 1.174 215 A CA -0.515 51.577 52.037 0.091 0.000 0.828 215 A CB 0.195 19.232 19.000 0.061 0.000 1.099 215 A HN 0.695 nan 8.150 nan 0.000 0.516 216 V N 2.719 122.664 119.914 0.050 0.000 2.577 216 V HA 0.380 4.500 4.120 -0.001 0.000 0.303 216 V C -0.270 175.861 176.094 0.062 0.000 1.042 216 V CA -0.735 61.593 62.300 0.047 0.000 0.872 216 V CB 1.288 33.117 31.823 0.011 0.000 0.998 216 V HN 1.058 nan 8.190 nan 0.000 0.423 217 C N 5.093 124.447 119.300 0.090 0.000 2.435 217 C HA 0.844 5.304 4.460 -0.001 0.000 0.333 217 C C 0.005 174.992 174.990 -0.005 0.000 1.202 217 C CA -0.275 58.736 59.018 -0.012 0.000 1.830 217 C CB 0.933 28.661 27.740 -0.020 0.000 2.326 217 C HN 1.080 nan 8.230 nan 0.000 0.507 218 E N 3.090 123.133 120.200 -0.263 0.000 2.244 218 E HA 0.768 5.117 4.350 -0.001 0.000 0.266 218 E C -1.639 174.435 176.600 -0.877 0.000 0.914 218 E CA -0.468 55.720 56.400 -0.354 0.000 0.794 218 E CB 1.533 31.171 29.700 -0.104 0.000 1.210 218 E HN 0.529 nan 8.360 nan 0.000 0.414 219 F N 0.467 119.991 119.950 -0.710 0.000 2.601 219 F HA 0.398 4.924 4.527 -0.001 0.000 0.309 219 F C -2.391 173.024 175.800 -0.642 0.000 1.089 219 F CA -2.497 55.062 58.000 -0.735 0.000 0.940 219 F CB 2.285 40.566 39.000 -1.198 0.000 1.273 219 F HN 0.319 nan 8.300 nan 0.000 0.450 220 P HA 0.212 nan 4.420 nan 0.000 0.271 220 P C -0.566 176.753 177.300 0.033 0.000 1.216 220 P CA 0.025 63.071 63.100 -0.089 0.000 0.771 220 P CB 0.968 32.646 31.700 -0.037 0.000 0.864 221 A N 0.000 122.864 122.820 0.074 0.000 2.254 221 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 221 A CA 0.000 52.164 52.037 0.211 0.000 0.836 221 A CB 0.000 19.072 19.000 0.120 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486