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_B 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 0.000 174.587 174.600 -0.022 0.000 1.055 107 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 107 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 108 G N 2.926 111.707 108.800 -0.033 0.000 2.341 108 G HA2 0.449 4.408 3.960 -0.000 0.000 0.293 108 G HA3 0.449 4.408 3.960 -0.000 0.000 0.293 108 G C -2.490 172.356 174.900 -0.090 0.000 1.298 108 G CA -0.610 44.457 45.100 -0.054 0.000 0.868 108 G HN 0.827 nan 8.290 nan 0.000 0.540 109 K N 0.090 120.383 120.400 -0.178 0.000 2.513 109 K HA 0.734 5.054 4.320 -0.000 0.000 0.251 109 K C -1.412 174.877 176.600 -0.519 0.000 0.939 109 K CA -1.091 55.020 56.287 -0.293 0.000 0.793 109 K CB 2.885 35.170 32.500 -0.359 0.000 1.241 109 K HN 0.323 nan 8.250 nan 0.000 0.431 110 K N 1.662 121.869 120.400 -0.322 0.000 2.118 110 K HA 0.524 4.844 4.320 -0.000 0.000 0.254 110 K C -1.299 175.100 176.600 -0.336 0.000 0.961 110 K CA -0.483 55.595 56.287 -0.348 0.000 0.876 110 K CB 0.747 33.133 32.500 -0.190 0.000 1.077 110 K HN 0.468 nan 8.250 nan 0.000 0.440 111 F N 2.466 122.405 119.950 -0.018 0.000 2.458 111 F HA 0.497 5.024 4.527 -0.000 0.000 0.336 111 F C -0.293 175.490 175.800 -0.027 0.000 1.114 111 F CA -0.672 57.375 58.000 0.078 0.000 0.987 111 F CB 0.967 39.979 39.000 0.020 0.000 1.130 111 F HN 0.269 nan 8.300 nan 0.000 0.458 112 F N 2.100 122.230 119.950 0.300 0.000 2.522 112 F HA 0.702 5.229 4.527 -0.001 0.000 0.324 112 F C -0.330 175.588 175.800 0.197 0.000 1.077 112 F CA -1.192 56.952 58.000 0.240 0.000 0.944 112 F CB 1.982 41.163 39.000 0.301 0.000 1.175 112 F HN 0.183 nan 8.300 nan 0.000 0.468 113 V N 1.658 121.753 119.914 0.301 0.000 2.864 113 V HA 0.770 4.889 4.120 -0.000 0.000 0.314 113 V C -0.547 175.672 176.094 0.209 0.000 1.073 113 V CA -0.249 62.179 62.300 0.214 0.000 0.956 113 V CB 2.426 34.330 31.823 0.135 0.000 1.023 113 V HN 0.921 nan 8.190 nan 0.000 0.435 114 T N 1.099 115.767 114.554 0.190 0.000 2.910 114 T HA 0.397 4.746 4.350 -0.000 0.000 0.287 114 T C 0.407 175.165 174.700 0.098 0.000 1.050 114 T CA -0.323 61.874 62.100 0.162 0.000 1.011 114 T CB 1.446 70.475 68.868 0.270 0.000 1.195 114 T HN 0.760 nan 8.240 nan 0.000 0.540 115 N N -0.692 118.010 118.700 0.003 0.000 2.362 115 N HA 0.038 4.778 4.740 -0.000 0.000 0.204 115 N C -0.135 175.362 175.510 -0.022 0.000 1.166 115 N CA -0.210 52.832 53.050 -0.013 0.000 0.831 115 N CB -0.970 37.493 38.487 -0.040 0.000 1.008 115 N HN 0.713 nan 8.380 nan 0.000 0.472 116 H N 0.730 119.828 119.070 0.047 0.000 2.730 116 H HA 0.155 4.711 4.556 -0.000 0.000 0.376 116 H C 0.320 175.672 175.328 0.039 0.000 1.299 116 H CA 0.178 56.252 56.048 0.042 0.000 1.447 116 H CB 0.802 30.593 29.762 0.049 0.000 1.493 116 H HN 0.183 nan 8.280 nan 0.000 0.619 117 E N 0.768 121.080 120.200 0.187 0.000 2.342 117 E HA 0.127 4.476 4.350 -0.000 0.000 0.257 117 E C -0.028 176.631 176.600 0.099 0.000 1.150 117 E CA -0.863 55.601 56.400 0.106 0.000 0.926 117 E CB 0.769 30.514 29.700 0.075 0.000 1.074 117 E HN 0.519 nan 8.360 nan 0.000 0.449 118 R N 1.288 121.824 120.500 0.060 0.000 2.640 118 R HA 0.144 4.484 4.340 -0.000 0.000 0.270 118 R C 0.056 176.397 176.300 0.067 0.000 1.024 118 R CA 0.354 56.484 56.100 0.051 0.000 1.085 118 R CB 0.050 30.339 30.300 -0.019 0.000 0.963 118 R HN 0.497 nan 8.270 nan 0.000 0.426 119 M N 0.126 119.799 119.600 0.123 0.000 2.569 119 M HA 0.574 5.054 4.480 -0.000 0.000 0.279 119 M C -2.861 173.603 176.300 0.273 0.000 1.253 119 M CA -2.763 52.616 55.300 0.132 0.000 0.867 119 M CB 2.747 35.383 32.600 0.061 0.000 1.727 119 M HN 0.368 nan 8.290 nan 0.000 0.467 120 P HA 0.067 nan 4.420 nan 0.000 0.272 120 P C 0.161 177.521 177.300 0.099 0.000 1.240 120 P CA -0.116 63.150 63.100 0.276 0.000 0.791 120 P CB 0.669 32.459 31.700 0.151 0.000 0.978 121 F N 1.902 121.600 119.950 -0.420 0.000 2.161 121 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 121 F C 2.404 178.000 175.800 -0.340 0.000 1.089 121 F CA 2.478 59.992 58.000 -0.810 0.000 1.282 121 F CB -0.922 37.465 39.000 -1.022 0.000 1.010 121 F HN 0.308 nan 8.300 nan 0.000 0.485 122 S N -0.163 115.413 115.700 -0.206 0.000 2.370 122 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 122 S C 2.005 176.470 174.600 -0.224 0.000 1.033 122 S CA 1.475 59.550 58.200 -0.209 0.000 1.011 122 S CB -0.692 62.462 63.200 -0.077 0.000 0.852 122 S HN 0.465 nan 8.310 nan 0.000 0.457 123 K N 0.738 121.045 120.400 -0.154 0.000 2.062 123 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 123 K C 2.187 178.685 176.600 -0.172 0.000 1.051 123 K CA 1.163 57.373 56.287 -0.129 0.000 0.941 123 K CB -0.510 31.947 32.500 -0.073 0.000 0.719 123 K HN 0.240 nan 8.250 nan 0.000 0.440 124 V N 1.953 121.751 119.914 -0.194 0.000 2.332 124 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 124 V C 2.251 178.176 176.094 -0.282 0.000 1.055 124 V CA 1.715 63.907 62.300 -0.180 0.000 1.038 124 V CB -0.381 31.385 31.823 -0.095 0.000 0.651 124 V HN 0.302 nan 8.190 nan 0.000 0.450 125 K N -0.258 119.845 120.400 -0.495 0.000 2.032 125 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 125 K C 2.283 178.740 176.600 -0.239 0.000 1.048 125 K CA 1.660 57.679 56.287 -0.447 0.000 0.927 125 K CB -0.386 31.756 32.500 -0.596 0.000 0.712 125 K HN 0.481 nan 8.250 nan 0.000 0.441 126 A N 1.132 123.833 122.820 -0.198 0.000 1.877 126 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 126 A C 2.035 179.563 177.584 -0.094 0.000 1.186 126 A CA 1.248 53.212 52.037 -0.123 0.000 0.620 126 A CB -0.608 18.329 19.000 -0.105 0.000 0.822 126 A HN 0.317 nan 8.150 nan 0.000 0.443 127 L N 0.081 121.241 121.223 -0.104 0.000 1.989 127 L HA -0.213 4.126 4.340 -0.000 0.000 0.211 127 L C 2.452 179.310 176.870 -0.020 0.000 1.071 127 L CA 2.485 57.286 54.840 -0.064 0.000 0.749 127 L CB -0.962 41.043 42.059 -0.090 0.000 0.890 127 L HN 0.471 nan 8.230 nan 0.000 0.431 128 c N -0.519 118.052 118.600 -0.048 0.000 2.435 128 c HA -0.091 4.478 4.570 -0.000 0.000 0.279 128 c C 2.990 177.059 174.090 -0.036 0.000 1.321 128 c CA 0.973 57.276 56.329 -0.043 0.000 1.752 128 c CB -1.420 41.028 42.510 -0.103 0.000 1.959 128 c HN 0.792 nan 8.230 nan 0.000 0.500 129 S N 0.793 116.463 115.700 -0.051 0.000 2.395 129 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 129 S C 1.728 176.329 174.600 0.002 0.000 1.027 129 S CA 1.137 59.318 58.200 -0.031 0.000 0.965 129 S CB -0.573 62.599 63.200 -0.047 0.000 0.812 129 S HN 0.763 nan 8.310 nan 0.000 0.482 130 E N 1.739 121.939 120.200 -0.001 0.000 2.070 130 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 130 E C 1.466 178.089 176.600 0.038 0.000 1.004 130 E CA 1.196 57.603 56.400 0.012 0.000 0.805 130 E CB -0.259 29.445 29.700 0.007 0.000 0.744 130 E HN 0.569 nan 8.360 nan 0.000 0.451 131 L N 0.528 121.797 121.223 0.077 0.000 2.675 131 L HA 0.089 4.429 4.340 -0.000 0.000 0.239 131 L C 1.104 178.110 176.870 0.228 0.000 1.151 131 L CA 0.263 55.182 54.840 0.132 0.000 0.905 131 L CB -0.449 41.752 42.059 0.238 0.000 1.057 131 L HN 0.252 nan 8.230 nan 0.000 0.435 132 R N 0.581 121.173 120.500 0.153 0.000 3.422 132 R HA -0.156 4.184 4.340 -0.000 0.000 0.267 132 R C -0.006 176.445 176.300 0.251 0.000 1.074 132 R CA 0.526 56.721 56.100 0.158 0.000 0.718 132 R CB -1.415 28.950 30.300 0.107 0.000 1.157 132 R HN 0.499 nan 8.270 nan 0.000 0.440 133 G N -1.266 107.559 108.800 0.042 0.000 3.086 133 G HA2 0.683 4.643 3.960 -0.000 0.000 0.282 133 G HA3 0.683 4.643 3.960 -0.000 0.000 0.282 133 G C -1.065 173.674 174.900 -0.268 0.000 1.343 133 G CA -0.100 44.767 45.100 -0.388 0.000 0.895 133 G HN 0.120 nan 8.290 nan 0.000 0.557 134 T N -0.188 114.172 114.554 -0.322 0.000 2.908 134 T HA 0.509 4.859 4.350 -0.000 0.000 0.290 134 T C 0.018 174.641 174.700 -0.128 0.000 1.034 134 T CA -0.369 61.634 62.100 -0.161 0.000 1.010 134 T CB 1.919 70.728 68.868 -0.100 0.000 1.068 134 T HN 0.421 nan 8.240 nan 0.000 0.481 135 V N 2.279 122.159 119.914 -0.057 0.000 2.617 135 V HA 0.270 4.389 4.120 -0.000 0.000 0.304 135 V C 1.117 177.250 176.094 0.065 0.000 1.040 135 V CA -0.580 61.728 62.300 0.013 0.000 1.149 135 V CB -0.155 31.703 31.823 0.058 0.000 0.914 135 V HN 1.127 nan 8.190 nan 0.000 0.487 136 A N 6.829 129.712 122.820 0.105 0.000 2.584 136 A HA 0.313 4.633 4.320 -0.000 0.000 0.239 136 A C -0.155 177.487 177.584 0.097 0.000 1.043 136 A CA 0.430 52.565 52.037 0.165 0.000 0.756 136 A CB -0.395 18.639 19.000 0.056 0.000 0.963 136 A HN 0.744 nan 8.150 nan 0.000 0.511 137 I N 5.140 125.812 120.570 0.169 0.000 2.439 137 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 137 I C -2.318 173.886 176.117 0.145 0.000 1.021 137 I CA -2.141 59.222 61.300 0.106 0.000 1.091 137 I CB 2.670 40.703 38.000 0.055 0.000 1.242 137 I HN 0.460 nan 8.210 nan 0.000 0.439 138 P HA 0.279 nan 4.420 nan 0.000 0.287 138 P C -0.404 177.048 177.300 0.254 0.000 1.294 138 P CA -0.549 62.654 63.100 0.172 0.000 0.776 138 P CB 1.081 32.900 31.700 0.198 0.000 0.889 139 R N 2.677 123.241 120.500 0.106 0.000 2.427 139 R HA 0.206 4.545 4.340 -0.000 0.000 0.262 139 R C 0.055 176.282 176.300 -0.121 0.000 0.943 139 R CA -0.025 56.126 56.100 0.085 0.000 1.081 139 R CB -0.380 29.931 30.300 0.018 0.000 1.166 139 R HN 0.668 nan 8.270 nan 0.000 0.534 140 N N -3.366 115.039 118.700 -0.492 0.000 3.533 140 N HA 0.098 4.838 4.740 -0.000 0.000 0.229 140 N C 0.006 174.938 175.510 -0.964 0.000 1.418 140 N CA -0.136 52.380 53.050 -0.891 0.000 0.880 140 N CB 0.205 38.488 38.487 -0.339 0.000 1.415 140 N HN -0.205 nan 8.380 nan 0.000 0.491 141 A N -0.307 122.049 122.820 -0.772 0.000 2.024 141 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 141 A C 1.433 178.937 177.584 -0.133 0.000 1.164 141 A CA 1.934 53.803 52.037 -0.280 0.000 0.643 141 A CB -0.871 18.084 19.000 -0.074 0.000 0.806 141 A HN 0.765 nan 8.150 nan 0.000 0.451 142 E N 0.088 120.211 120.200 -0.129 0.000 2.072 142 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 142 E C 1.935 178.529 176.600 -0.011 0.000 0.982 142 E CA 1.392 57.763 56.400 -0.048 0.000 0.803 142 E CB -0.213 29.466 29.700 -0.034 0.000 0.755 142 E HN 0.757 nan 8.360 nan 0.000 0.453 143 E N 0.374 120.566 120.200 -0.013 0.000 2.107 143 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 143 E C 1.822 178.392 176.600 -0.051 0.000 0.982 143 E CA 0.817 57.270 56.400 0.087 0.000 0.809 143 E CB -0.125 29.678 29.700 0.171 0.000 0.756 143 E HN 0.142 nan 8.360 nan 0.000 0.459 144 N N 1.423 120.100 118.700 -0.038 0.000 2.069 144 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 144 N C 1.702 177.204 175.510 -0.013 0.000 1.031 144 N CA 1.381 54.453 53.050 0.037 0.000 0.852 144 N CB 0.067 38.680 38.487 0.210 0.000 1.018 144 N HN -0.040 nan 8.380 nan 0.000 0.423 145 K N -0.433 119.963 120.400 -0.007 0.000 2.097 145 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 145 K C 1.863 178.446 176.600 -0.028 0.000 1.050 145 K CA 1.035 57.316 56.287 -0.010 0.000 0.938 145 K CB -0.188 32.313 32.500 0.001 0.000 0.718 145 K HN 0.253 nan 8.250 nan 0.000 0.442 146 A N 1.200 124.009 122.820 -0.020 0.000 1.940 146 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 146 A C 2.011 179.534 177.584 -0.103 0.000 1.176 146 A CA 1.418 53.462 52.037 0.012 0.000 0.631 146 A CB -0.539 18.570 19.000 0.182 0.000 0.814 146 A HN 0.303 nan 8.150 nan 0.000 0.446 147 I N -0.906 119.465 120.570 -0.332 0.000 2.252 147 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 147 I C 2.781 178.794 176.117 -0.173 0.000 1.102 147 I CA 1.654 62.710 61.300 -0.407 0.000 1.385 147 I CB -0.409 37.265 38.000 -0.544 0.000 1.064 147 I HN 0.518 nan 8.210 nan 0.000 0.414 148 Q N 0.947 120.678 119.800 -0.115 0.000 2.096 148 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 148 Q C 2.141 178.118 176.000 -0.037 0.000 0.982 148 Q CA 1.620 57.388 55.803 -0.057 0.000 0.850 148 Q CB 0.068 28.789 28.738 -0.028 0.000 0.901 148 Q HN 0.401 nan 8.270 nan 0.000 0.422 149 E N -0.290 119.891 120.200 -0.030 0.000 2.072 149 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 149 E C 1.979 178.574 176.600 -0.008 0.000 0.985 149 E CA 0.984 57.377 56.400 -0.013 0.000 0.801 149 E CB -0.146 29.552 29.700 -0.003 0.000 0.750 149 E HN 0.254 nan 8.360 nan 0.000 0.452 150 V N 0.556 120.465 119.914 -0.008 0.000 2.649 150 V HA -0.063 4.056 4.120 -0.000 0.000 0.248 150 V C 2.083 178.184 176.094 0.011 0.000 1.054 150 V CA 1.601 63.906 62.300 0.008 0.000 1.073 150 V CB -0.104 31.738 31.823 0.031 0.000 0.699 150 V HN 0.239 nan 8.190 nan 0.000 0.463 151 A N -1.129 121.687 122.820 -0.006 0.000 1.930 151 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 151 A C 1.778 179.365 177.584 0.004 0.000 1.176 151 A CA 1.695 53.733 52.037 0.002 0.000 0.632 151 A CB -0.234 18.752 19.000 -0.023 0.000 0.819 151 A HN 0.615 nan 8.150 nan 0.000 0.445 152 K N -2.159 118.238 120.400 -0.005 0.000 6.581 152 K HA -0.240 4.080 4.320 -0.000 0.000 0.456 152 K C 0.812 177.411 176.600 -0.001 0.000 0.402 152 K CA 2.125 58.411 56.287 -0.001 0.000 1.893 152 K CB -2.278 30.226 32.500 0.006 0.000 0.843 152 K HN 0.738 nan 8.250 nan 0.000 0.751 153 T N -0.891 113.664 114.554 0.002 0.000 2.910 153 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 153 T C 0.290 174.989 174.700 -0.002 0.000 0.989 153 T CA -0.367 61.735 62.100 0.005 0.000 0.968 153 T CB 1.617 70.492 68.868 0.011 0.000 1.135 153 T HN 0.292 nan 8.240 nan 0.000 0.562 154 S N -0.023 115.684 115.700 0.011 0.000 2.560 154 S HA 0.515 4.985 4.470 -0.000 0.000 0.284 154 S C 0.012 174.577 174.600 -0.058 0.000 1.327 154 S CA -0.633 57.551 58.200 -0.026 0.000 1.055 154 S CB -0.275 62.931 63.200 0.010 0.000 0.868 154 S HN 1.353 nan 8.310 nan 0.000 0.506 155 A N 2.180 124.901 122.820 -0.164 0.000 2.498 155 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 155 A C -0.706 176.735 177.584 -0.238 0.000 1.075 155 A CA -0.987 50.960 52.037 -0.149 0.000 0.714 155 A CB 0.751 19.715 19.000 -0.060 0.000 1.299 155 A HN 0.742 nan 8.150 nan 0.000 0.407 156 F N 0.658 120.599 119.950 -0.015 0.000 2.418 156 F HA 0.450 4.976 4.527 -0.000 0.000 0.341 156 F C 0.457 176.229 175.800 -0.045 0.000 1.120 156 F CA 0.317 58.309 58.000 -0.012 0.000 1.232 156 F CB 0.784 39.931 39.000 0.247 0.000 1.175 156 F HN 0.321 nan 8.300 nan 0.000 0.569 157 L N 1.476 122.754 121.223 0.091 0.000 2.330 157 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 157 L C 0.743 177.668 176.870 0.092 0.000 1.013 157 L CA -0.916 53.891 54.840 -0.055 0.000 0.816 157 L CB 1.676 43.490 42.059 -0.408 0.000 1.287 157 L HN 0.739 nan 8.230 nan 0.000 0.435 158 G N 3.275 112.151 108.800 0.126 0.000 3.316 158 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 158 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 158 G C -0.249 174.768 174.900 0.195 0.000 0.880 158 G CA 0.108 45.343 45.100 0.226 0.000 1.956 158 G HN 0.353 nan 8.290 nan 0.000 0.634 159 I N 0.964 121.589 120.570 0.092 0.000 2.571 159 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 159 I C -0.172 176.003 176.117 0.097 0.000 1.115 159 I CA -0.604 60.759 61.300 0.104 0.000 1.045 159 I CB 2.763 40.763 38.000 0.001 0.000 1.238 159 I HN 0.271 nan 8.210 nan 0.000 0.424 160 T N 0.123 114.749 114.554 0.120 0.000 2.816 160 T HA 0.441 4.790 4.350 -0.000 0.000 0.299 160 T C -1.123 173.454 174.700 -0.205 0.000 1.230 160 T CA -0.728 61.381 62.100 0.015 0.000 1.007 160 T CB 2.099 70.893 68.868 -0.123 0.000 1.289 160 T HN 0.596 nan 8.240 nan 0.000 0.508 161 D N -0.557 119.512 120.400 -0.552 0.000 2.980 161 D HA 0.219 4.859 4.640 -0.000 0.000 0.333 161 D C 0.533 176.622 176.300 -0.352 0.000 1.356 161 D CA -0.503 53.082 54.000 -0.691 0.000 0.847 161 D CB 0.244 40.216 40.800 -1.380 0.000 1.122 161 D HN 0.754 nan 8.370 nan 0.000 0.475 162 E N -0.262 119.815 120.200 -0.206 0.000 2.046 162 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 162 E C 1.881 178.421 176.600 -0.100 0.000 0.982 162 E CA 0.830 57.157 56.400 -0.122 0.000 0.800 162 E CB 0.325 29.986 29.700 -0.065 0.000 0.756 162 E HN 0.115 nan 8.360 nan 0.000 0.449 163 V N 0.733 120.593 119.914 -0.090 0.000 2.307 163 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 163 V C 0.919 176.967 176.094 -0.077 0.000 1.045 163 V CA 1.382 63.643 62.300 -0.065 0.000 1.024 163 V CB -0.062 31.734 31.823 -0.045 0.000 0.651 163 V HN 0.183 nan 8.190 nan 0.000 0.449 164 T N 0.333 114.823 114.554 -0.106 0.000 2.906 164 T HA 0.339 4.689 4.350 -0.000 0.000 0.302 164 T C -0.624 173.982 174.700 -0.156 0.000 1.002 164 T CA -0.408 61.631 62.100 -0.102 0.000 0.988 164 T CB 1.813 70.636 68.868 -0.075 0.000 0.972 164 T HN 0.252 nan 8.240 nan 0.000 0.447 165 E N 1.786 121.902 120.200 -0.139 0.000 2.502 165 E HA 0.319 4.668 4.350 -0.000 0.000 0.261 165 E C 1.475 177.987 176.600 -0.147 0.000 0.974 165 E CA 1.739 58.044 56.400 -0.159 0.000 0.936 165 E CB -0.166 29.475 29.700 -0.100 0.000 0.926 165 E HN 0.914 nan 8.360 nan 0.000 0.459 166 G N 3.487 112.185 108.800 -0.171 0.000 2.267 166 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 166 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 166 G C 0.263 175.137 174.900 -0.044 0.000 0.998 166 G CA 0.632 45.691 45.100 -0.068 0.000 0.620 166 G HN 0.613 nan 8.290 nan 0.000 0.529 167 Q N 0.618 120.328 119.800 -0.151 0.000 2.506 167 Q HA 0.669 5.009 4.340 -0.000 0.000 0.242 167 Q C -0.430 175.485 176.000 -0.143 0.000 1.060 167 Q CA -0.847 54.916 55.803 -0.066 0.000 0.826 167 Q CB -0.272 28.431 28.738 -0.059 0.000 1.169 167 Q HN 0.215 nan 8.270 nan 0.000 0.521 168 F N 3.417 123.386 119.950 0.031 0.000 2.443 168 F HA 0.388 4.915 4.527 -0.000 0.000 0.353 168 F C 0.408 176.190 175.800 -0.029 0.000 1.101 168 F CA 0.211 58.243 58.000 0.055 0.000 1.226 168 F CB 0.678 39.810 39.000 0.220 0.000 1.140 168 F HN 0.319 nan 8.300 nan 0.000 0.557 169 M N 3.281 122.915 119.600 0.056 0.000 2.501 169 M HA 0.298 4.777 4.480 -0.000 0.000 0.293 169 M C -0.987 175.301 176.300 -0.020 0.000 1.192 169 M CA -1.186 54.086 55.300 -0.046 0.000 0.886 169 M CB 1.710 34.307 32.600 -0.004 0.000 1.710 169 M HN 0.426 nan 8.290 nan 0.000 0.457 170 Y N 0.209 120.584 120.300 0.126 0.000 2.497 170 Y HA 0.130 4.680 4.550 -0.000 0.000 0.334 170 Y C 1.771 177.723 175.900 0.088 0.000 1.199 170 Y CA -0.522 57.642 58.100 0.106 0.000 1.425 170 Y CB 0.454 38.973 38.460 0.098 0.000 1.291 170 Y HN 0.551 nan 8.280 nan 0.000 0.562 171 V N -1.335 118.730 119.914 0.251 0.000 2.720 171 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 171 V C 1.358 177.533 176.094 0.134 0.000 1.082 171 V CA 1.989 64.394 62.300 0.175 0.000 1.101 171 V CB -1.338 30.597 31.823 0.187 0.000 0.693 171 V HN 0.962 nan 8.190 nan 0.000 0.479 172 T N -2.153 112.489 114.554 0.146 0.000 3.169 172 T HA 0.526 4.875 4.350 -0.000 0.000 0.250 172 T C 0.975 175.745 174.700 0.116 0.000 1.111 172 T CA 0.463 62.621 62.100 0.096 0.000 1.010 172 T CB -0.430 68.468 68.868 0.051 0.000 0.984 172 T HN 1.840 nan 8.240 nan 0.000 0.537 173 G N -0.677 108.223 108.800 0.167 0.000 2.697 173 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 173 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 173 G C -0.062 174.993 174.900 0.259 0.000 1.179 173 G CA -0.609 44.586 45.100 0.158 0.000 0.765 173 G HN 1.853 nan 8.290 nan 0.000 0.649 174 G N 0.328 109.252 108.800 0.207 0.000 2.640 174 G HA2 0.399 4.359 3.960 -0.000 0.000 0.686 174 G HA3 0.399 4.359 3.960 -0.000 0.000 0.686 174 G C -0.289 174.675 174.900 0.107 0.000 1.229 174 G CA 0.028 45.273 45.100 0.241 0.000 0.796 174 G HN 1.044 nan 8.290 nan 0.000 0.654 175 R N 0.175 120.717 120.500 0.070 0.000 2.531 175 R HA 0.520 4.860 4.340 -0.000 0.000 0.273 175 R C 0.963 177.221 176.300 -0.071 0.000 1.070 175 R CA -0.657 55.433 56.100 -0.016 0.000 1.112 175 R CB 0.654 30.978 30.300 0.040 0.000 1.049 175 R HN 0.490 nan 8.270 nan 0.000 0.508 176 L N 1.656 122.792 121.223 -0.145 0.000 2.453 176 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 176 L C 1.595 178.552 176.870 0.144 0.000 1.182 176 L CA 0.121 54.906 54.840 -0.092 0.000 0.858 176 L CB 0.816 42.871 42.059 -0.007 0.000 1.120 176 L HN 0.893 nan 8.230 nan 0.000 0.474 177 T N -1.148 113.589 114.554 0.305 0.000 3.000 177 T HA 0.047 4.397 4.350 -0.000 0.000 0.248 177 T C 0.016 174.866 174.700 0.251 0.000 1.034 177 T CA 0.073 62.321 62.100 0.245 0.000 1.060 177 T CB 0.050 69.071 68.868 0.256 0.000 0.983 177 T HN 0.449 nan 8.240 nan 0.000 0.482 178 Y N 2.222 122.614 120.300 0.154 0.000 2.462 178 Y HA 0.603 5.153 4.550 -0.000 0.000 0.346 178 Y C -0.901 174.961 175.900 -0.064 0.000 0.976 178 Y CA -0.842 57.285 58.100 0.045 0.000 1.044 178 Y CB 2.016 40.527 38.460 0.084 0.000 1.230 178 Y HN 0.290 nan 8.280 nan 0.000 0.455 179 S N 3.241 118.279 115.700 -1.104 0.000 2.579 179 S HA 0.497 4.966 4.470 -0.000 0.000 0.272 179 S C -1.470 171.998 174.600 -1.887 0.000 1.141 179 S CA -0.936 56.329 58.200 -1.557 0.000 0.843 179 S CB 1.863 64.616 63.200 -0.745 0.000 1.122 179 S HN 0.709 nan 8.310 nan 0.000 0.468 180 N N 0.034 117.311 118.700 -2.372 0.000 2.620 180 N HA 0.285 5.025 4.740 -0.000 0.000 0.277 180 N C -1.915 172.919 175.510 -1.126 0.000 1.726 180 N CA -0.371 51.799 53.050 -1.467 0.000 0.840 180 N CB 0.149 37.893 38.487 -1.238 0.000 1.379 180 N HN 0.725 nan 8.380 nan 0.000 0.506 181 W N 1.930 122.825 121.300 -0.675 0.000 2.210 181 W HA 0.218 4.878 4.660 -0.000 0.000 0.330 181 W C 1.247 177.644 176.519 -0.204 0.000 1.334 181 W CA -0.415 56.740 57.345 -0.317 0.000 1.227 181 W CB 0.611 29.920 29.460 -0.252 0.000 1.178 181 W HN 0.044 nan 8.180 nan 0.000 0.560 182 K N 3.392 123.892 120.400 0.167 0.000 2.276 182 K HA 0.007 4.327 4.320 -0.000 0.000 0.259 182 K C 0.392 177.029 176.600 0.062 0.000 1.001 182 K CA -0.464 55.870 56.287 0.078 0.000 0.927 182 K CB 0.440 32.993 32.500 0.087 0.000 0.969 182 K HN 0.369 nan 8.250 nan 0.000 0.490 183 K N 2.267 122.678 120.400 0.019 0.000 2.447 183 K HA -0.121 4.199 4.320 -0.000 0.000 0.281 183 K C -0.779 175.818 176.600 -0.005 0.000 1.031 183 K CA 0.837 57.124 56.287 0.000 0.000 1.019 183 K CB 0.162 32.657 32.500 -0.008 0.000 0.918 183 K HN 0.742 nan 8.250 nan 0.000 0.476 184 D N 1.580 121.964 120.400 -0.026 0.000 3.070 184 D HA -0.134 4.506 4.640 -0.000 0.000 0.210 184 D C -0.663 175.599 176.300 -0.064 0.000 1.103 184 D CA 1.049 55.022 54.000 -0.045 0.000 0.980 184 D CB -0.423 40.362 40.800 -0.026 0.000 1.100 184 D HN 0.573 nan 8.370 nan 0.000 0.423 185 E N 0.551 120.714 120.200 -0.063 0.000 2.214 185 E HA 0.428 4.778 4.350 -0.000 0.000 0.274 185 E C -2.164 174.146 176.600 -0.483 0.000 0.977 185 E CA -1.634 54.694 56.400 -0.120 0.000 0.827 185 E CB 1.172 30.947 29.700 0.125 0.000 1.130 185 E HN 0.046 nan 8.360 nan 0.000 0.394 186 P HA 0.110 nan 4.420 nan 0.000 0.282 186 P C 0.061 177.231 177.300 -0.217 0.000 1.274 186 P CA -0.235 62.517 63.100 -0.580 0.000 0.770 186 P CB 0.602 31.767 31.700 -0.892 0.000 0.867 187 N N 2.034 120.689 118.700 -0.076 0.000 2.356 187 N HA -0.084 4.655 4.740 -0.000 0.000 0.178 187 N C 0.244 175.776 175.510 0.036 0.000 1.075 187 N CA 0.198 53.240 53.050 -0.014 0.000 0.889 187 N CB -0.806 37.692 38.487 0.019 0.000 0.999 187 N HN 0.314 nan 8.380 nan 0.000 0.464 188 D N 0.015 120.457 120.400 0.070 0.000 2.689 188 D HA -0.265 4.374 4.640 -0.000 0.000 0.237 188 D C -0.647 175.701 176.300 0.080 0.000 1.148 188 D CA 0.575 54.623 54.000 0.080 0.000 0.656 188 D CB -1.976 38.848 40.800 0.040 0.000 1.050 188 D HN 0.630 nan 8.370 nan 0.000 0.426 189 H N -0.153 118.931 119.070 0.024 0.000 3.094 189 H HA 0.366 4.921 4.556 -0.000 0.000 0.320 189 H C 1.643 176.984 175.328 0.020 0.000 1.000 189 H CA 2.217 58.277 56.048 0.020 0.000 1.413 189 H CB 0.111 29.888 29.762 0.025 0.000 1.405 189 H HN 0.529 nan 8.280 nan 0.000 0.586 190 G N 3.217 111.678 108.800 -0.565 0.000 2.591 190 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.298 190 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.298 190 G C 1.434 176.223 174.900 -0.184 0.000 1.195 190 G CA 1.216 46.033 45.100 -0.473 0.000 0.989 190 G HN 1.135 nan 8.290 nan 0.000 0.551 191 S N 0.733 116.364 115.700 -0.115 0.000 2.469 191 S HA 0.386 4.856 4.470 -0.000 0.000 0.238 191 S C 1.573 176.156 174.600 -0.029 0.000 0.998 191 S CA 1.334 59.502 58.200 -0.052 0.000 0.957 191 S CB -0.270 62.916 63.200 -0.024 0.000 0.764 191 S HN 2.720 nan 8.310 nan 0.000 0.514 192 G N 0.300 109.092 108.800 -0.015 0.000 2.653 192 G HA2 0.176 4.135 3.960 -0.000 0.000 0.656 192 G HA3 0.176 4.135 3.960 -0.000 0.000 0.656 192 G C -1.558 173.369 174.900 0.045 0.000 1.419 192 G CA -1.081 44.024 45.100 0.009 0.000 0.862 192 G HN 0.213 nan 8.290 nan 0.000 0.639 193 E N 1.091 121.332 120.200 0.068 0.000 2.216 193 E HA 0.450 4.800 4.350 -0.000 0.000 0.260 193 E C -0.766 175.900 176.600 0.110 0.000 0.880 193 E CA -0.816 55.649 56.400 0.108 0.000 0.765 193 E CB 1.937 31.725 29.700 0.147 0.000 1.174 193 E HN 0.367 nan 8.360 nan 0.000 0.417 194 D N 1.044 121.485 120.400 0.070 0.000 2.469 194 D HA 0.129 4.769 4.640 -0.000 0.000 0.213 194 D C -0.118 176.193 176.300 0.018 0.000 1.135 194 D CA 0.136 54.142 54.000 0.010 0.000 0.834 194 D CB 0.480 41.240 40.800 -0.068 0.000 1.009 194 D HN 0.240 nan 8.370 nan 0.000 0.507 195 c N 0.141 118.761 118.600 0.032 0.000 2.505 195 c HA 0.747 5.316 4.570 -0.000 0.000 0.358 195 c C 0.033 174.175 174.090 0.087 0.000 1.226 195 c CA -0.626 55.645 56.329 -0.097 0.000 1.900 195 c CB 2.158 44.511 42.510 -0.261 0.000 2.306 195 c HN -0.100 nan 8.230 nan 0.000 0.512 196 V N 1.447 121.364 119.914 0.006 0.000 2.656 196 V HA 0.661 4.781 4.120 -0.000 0.000 0.307 196 V C -0.101 175.889 176.094 -0.173 0.000 1.051 196 V CA -0.296 61.959 62.300 -0.077 0.000 0.893 196 V CB 2.122 33.778 31.823 -0.279 0.000 0.999 196 V HN 1.039 nan 8.190 nan 0.000 0.426 197 T N 1.898 116.296 114.554 -0.260 0.000 2.856 197 T HA 0.704 5.053 4.350 -0.000 0.000 0.283 197 T C -0.464 174.046 174.700 -0.317 0.000 1.008 197 T CA -0.468 61.404 62.100 -0.381 0.000 0.997 197 T CB 1.906 70.429 68.868 -0.576 0.000 0.992 197 T HN 0.587 nan 8.240 nan 0.000 0.454 198 I N 4.303 124.685 120.570 -0.313 0.000 2.396 198 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 198 I C 0.274 176.329 176.117 -0.104 0.000 1.056 198 I CA -0.393 60.803 61.300 -0.173 0.000 1.365 198 I CB 0.173 38.066 38.000 -0.178 0.000 1.407 198 I HN 0.749 nan 8.210 nan 0.000 0.509 199 V N 4.070 123.965 119.914 -0.031 0.000 5.502 199 V HA 0.465 4.585 4.120 -0.000 0.000 0.283 199 V C -0.221 175.875 176.094 0.003 0.000 1.523 199 V CA -0.739 61.547 62.300 -0.023 0.000 0.749 199 V CB 0.082 31.895 31.823 -0.015 0.000 1.393 199 V HN 0.606 nan 8.190 nan 0.000 0.425 200 D N 1.459 121.864 120.400 0.008 0.000 2.586 200 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 200 D C 0.399 176.707 176.300 0.013 0.000 1.132 200 D CA 1.618 55.623 54.000 0.009 0.000 0.860 200 D CB -0.356 40.449 40.800 0.008 0.000 1.159 200 D HN 0.775 nan 8.370 nan 0.000 0.490 201 N N 0.931 119.636 118.700 0.010 0.000 2.693 201 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 201 N C 0.942 176.464 175.510 0.019 0.000 1.119 201 N CA 0.748 53.803 53.050 0.010 0.000 0.717 201 N CB -0.672 37.818 38.487 0.005 0.000 1.071 201 N HN 0.837 nan 8.380 nan 0.000 0.555 202 G N -1.695 107.123 108.800 0.030 0.000 2.148 202 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 202 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 202 G C 0.184 175.149 174.900 0.108 0.000 0.981 202 G CA 0.520 45.659 45.100 0.064 0.000 0.670 202 G HN 0.390 nan 8.290 nan 0.000 0.528 203 L N -0.919 120.347 121.223 0.072 0.000 2.466 203 L HA 0.595 4.935 4.340 -0.000 0.000 0.257 203 L C 0.658 177.657 176.870 0.215 0.000 1.189 203 L CA -0.905 53.969 54.840 0.056 0.000 0.813 203 L CB 0.375 42.446 42.059 0.019 0.000 1.118 203 L HN 0.104 nan 8.230 nan 0.000 0.471 204 W N 0.829 122.025 121.300 -0.174 0.000 2.570 204 W HA 0.408 5.067 4.660 -0.000 0.000 0.337 204 W C -0.121 176.379 176.519 -0.032 0.000 1.067 204 W CA -0.910 56.292 57.345 -0.238 0.000 1.229 204 W CB 0.685 29.748 29.460 -0.661 0.000 1.355 204 W HN 0.289 nan 8.180 nan 0.000 0.555 205 N N 1.932 120.747 118.700 0.191 0.000 2.249 205 N HA 0.191 4.931 4.740 -0.000 0.000 0.296 205 N C -1.370 174.262 175.510 0.203 0.000 1.051 205 N CA -0.534 52.641 53.050 0.208 0.000 0.815 205 N CB 1.286 39.825 38.487 0.085 0.000 1.487 205 N HN 0.349 nan 8.380 nan 0.000 0.475 206 D N 2.133 122.698 120.400 0.276 0.000 2.302 206 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 206 D C 0.123 176.518 176.300 0.158 0.000 1.094 206 D CA -0.101 54.047 54.000 0.247 0.000 0.897 206 D CB 0.758 41.736 40.800 0.296 0.000 1.200 206 D HN 0.472 nan 8.370 nan 0.000 0.429 207 I N -2.025 118.629 120.570 0.140 0.000 3.279 207 I HA 0.434 4.604 4.170 -0.000 0.000 0.315 207 I C -0.027 176.185 176.117 0.158 0.000 1.187 207 I CA -1.455 59.924 61.300 0.131 0.000 0.953 207 I CB 1.122 39.177 38.000 0.093 0.000 1.279 207 I HN 0.285 nan 8.210 nan 0.000 0.465 208 S N 0.123 115.923 115.700 0.166 0.000 2.549 208 S HA 0.107 4.577 4.470 -0.000 0.000 0.286 208 S C 0.946 175.673 174.600 0.211 0.000 1.314 208 S CA -0.323 57.971 58.200 0.155 0.000 1.062 208 S CB 0.329 63.615 63.200 0.144 0.000 0.865 208 S HN 0.718 nan 8.310 nan 0.000 0.498 209 c N 3.807 122.486 118.600 0.132 0.000 2.456 209 c HA 0.065 4.635 4.570 -0.000 0.000 0.279 209 c C 2.370 176.572 174.090 0.187 0.000 1.427 209 c CA 0.035 56.425 56.329 0.101 0.000 1.778 209 c CB -1.421 41.082 42.510 -0.012 0.000 1.842 209 c HN 0.863 nan 8.230 nan 0.000 0.531 210 Q N 0.956 120.861 119.800 0.174 0.000 2.472 210 Q HA 0.287 4.627 4.340 -0.000 0.000 0.208 210 Q C 0.956 177.082 176.000 0.210 0.000 0.958 210 Q CA 0.276 56.176 55.803 0.162 0.000 0.932 210 Q CB -0.254 28.547 28.738 0.106 0.000 1.007 210 Q HN 0.683 nan 8.270 nan 0.000 0.508 211 A N -0.120 122.880 122.820 0.300 0.000 2.351 211 A HA 0.465 4.784 4.320 -0.000 0.000 0.257 211 A C -0.033 177.723 177.584 0.287 0.000 1.087 211 A CA -0.373 51.810 52.037 0.244 0.000 0.798 211 A CB 0.637 19.804 19.000 0.278 0.000 1.033 211 A HN 0.126 nan 8.150 nan 0.000 0.488 212 S N 1.649 117.367 115.700 0.031 0.000 2.489 212 S HA 0.512 4.982 4.470 -0.000 0.000 0.277 212 S C -0.315 174.096 174.600 -0.316 0.000 1.230 212 S CA -0.309 57.900 58.200 0.015 0.000 1.053 212 S CB -0.017 63.175 63.200 -0.014 0.000 0.955 212 S HN 0.715 nan 8.310 nan 0.000 0.488 213 H N 0.382 119.442 119.070 -0.015 0.000 2.960 213 H HA 0.318 4.873 4.556 -0.000 0.000 0.338 213 H C -0.322 174.975 175.328 -0.051 0.000 1.261 213 H CA -0.667 55.248 56.048 -0.223 0.000 1.136 213 H CB 1.283 30.584 29.762 -0.768 0.000 1.875 213 H HN 0.397 nan 8.280 nan 0.000 0.550 214 T N 1.237 115.839 114.554 0.080 0.000 2.916 214 T HA 0.273 4.623 4.350 -0.000 0.000 0.303 214 T C 0.403 175.195 174.700 0.154 0.000 1.025 214 T CA -0.312 61.847 62.100 0.099 0.000 1.142 214 T CB 0.306 69.211 68.868 0.061 0.000 0.947 214 T HN 0.546 nan 8.240 nan 0.000 0.544 215 A N 3.617 126.534 122.820 0.162 0.000 2.310 215 A HA 0.553 4.872 4.320 -0.000 0.000 0.300 215 A C -0.190 177.484 177.584 0.149 0.000 1.269 215 A CA -0.526 51.609 52.037 0.164 0.000 0.909 215 A CB 0.030 19.102 19.000 0.121 0.000 1.144 215 A HN 0.678 nan 8.150 nan 0.000 0.540 216 V N 2.724 122.723 119.914 0.143 0.000 2.540 216 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 216 V C -0.147 176.038 176.094 0.152 0.000 1.035 216 V CA -0.608 61.783 62.300 0.152 0.000 0.873 216 V CB 1.321 33.199 31.823 0.092 0.000 0.992 216 V HN 1.009 nan 8.190 nan 0.000 0.428 217 c N 3.713 122.427 118.600 0.190 0.000 2.470 217 c HA 0.779 5.348 4.570 -0.000 0.000 0.341 217 c C 0.064 174.197 174.090 0.072 0.000 1.190 217 c CA -0.746 55.614 56.329 0.053 0.000 1.904 217 c CB 1.348 43.844 42.510 -0.024 0.000 2.354 217 c HN 1.006 nan 8.230 nan 0.000 0.509 218 E N 0.633 120.716 120.200 -0.196 0.000 2.277 218 E HA 0.789 5.138 4.350 -0.000 0.000 0.266 218 E C -1.885 174.332 176.600 -0.638 0.000 0.901 218 E CA -0.351 55.947 56.400 -0.170 0.000 0.782 218 E CB 1.569 31.258 29.700 -0.018 0.000 1.228 218 E HN 0.528 nan 8.360 nan 0.000 0.424 219 F N 0.265 120.228 119.950 0.022 0.000 2.601 219 F HA 0.408 4.935 4.527 -0.000 0.000 0.309 219 F C -2.358 173.418 175.800 -0.040 0.000 1.089 219 F CA -2.215 55.780 58.000 -0.008 0.000 0.940 219 F CB 1.978 40.965 39.000 -0.021 0.000 1.273 219 F HN 0.343 nan 8.300 nan 0.000 0.450 220 P HA 0.512 nan 4.420 nan 0.000 0.271 220 P C -1.012 176.314 177.300 0.044 0.000 1.244 220 P CA 0.052 63.178 63.100 0.044 0.000 0.793 220 P CB 0.796 32.518 31.700 0.037 0.000 0.984 221 A N 0.000 122.824 122.820 0.006 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 221 A CA 0.000 52.039 52.037 0.004 0.000 0.836 221 A CB 0.000 19.003 19.000 0.004 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486