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 3kz7_1_A DATA FIRST_RESID 106 DATA SEQUENCE EGPPKYTKSI LKKGDKTNFP KKGDVVHCWY TGTLPDGTVF DTNIQTSSKK DATA SEQUENCE KKNAKPLSFK VGVGKVIRGW DEALLTMSKG EKARLEIEPE WAYGKKGQPD DATA SEQUENCE AKIPPNTKLI FEVELVDID 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 106 E HA 0.000 nan 4.350 nan 0.000 0.291 106 E C 0.000 176.729 176.600 0.215 0.000 1.382 106 E CA 0.000 56.479 56.400 0.132 0.000 0.976 106 E CB 0.000 29.753 29.700 0.089 0.000 0.812 107 G N 1.562 110.450 108.800 0.147 0.000 2.725 107 G HA2 0.679 4.638 3.960 -0.001 0.000 0.288 107 G HA3 0.679 4.638 3.960 -0.001 0.000 0.288 107 G C -2.563 172.367 174.900 0.051 0.000 1.399 107 G CA -0.798 44.371 45.100 0.115 0.000 0.859 107 G HN -0.085 nan 8.290 nan 0.000 0.479 108 P HA 0.426 nan 4.420 nan 0.000 0.274 108 P C -2.462 174.755 177.300 -0.139 0.000 1.237 108 P CA -1.110 61.958 63.100 -0.054 0.000 0.793 108 P CB 0.087 31.734 31.700 -0.089 0.000 0.977 109 P HA 0.142 nan 4.420 nan 0.000 0.269 109 P C -0.383 176.464 177.300 -0.755 0.000 1.209 109 P CA -0.102 62.731 63.100 -0.444 0.000 0.776 109 P CB 0.622 32.154 31.700 -0.281 0.000 0.876 110 K N 1.693 121.214 120.400 -1.465 0.000 2.811 110 K HA 0.174 4.493 4.320 -0.001 0.000 0.217 110 K C -0.348 176.017 176.600 -0.391 0.000 1.115 110 K CA -0.234 55.444 56.287 -1.015 0.000 1.179 110 K CB -0.371 31.271 32.500 -1.430 0.000 0.994 110 K HN 0.562 nan 8.250 nan 0.000 0.464 111 Y N -2.471 117.634 120.300 -0.326 0.000 2.625 111 Y HA 0.492 5.041 4.550 -0.001 0.000 0.338 111 Y C -0.789 175.079 175.900 -0.054 0.000 1.123 111 Y CA -1.318 56.737 58.100 -0.076 0.000 1.046 111 Y CB 1.098 39.602 38.460 0.074 0.000 1.299 111 Y HN -0.031 nan 8.280 nan 0.000 0.464 112 T N 0.002 114.536 114.554 -0.034 0.000 2.893 112 T HA 0.570 4.920 4.350 -0.001 0.000 0.291 112 T C -1.427 173.331 174.700 0.097 0.000 1.028 112 T CA -0.994 61.029 62.100 -0.129 0.000 0.995 112 T CB 2.086 70.910 68.868 -0.073 0.000 1.051 112 T HN 0.917 nan 8.240 nan 0.000 0.470 113 K N 1.420 121.850 120.400 0.050 0.000 2.345 113 K HA 0.608 4.927 4.320 -0.001 0.000 0.255 113 K C -1.170 175.465 176.600 0.058 0.000 0.934 113 K CA -0.611 55.749 56.287 0.121 0.000 0.801 113 K CB 1.587 34.201 32.500 0.190 0.000 1.137 113 K HN 0.699 nan 8.250 nan 0.000 0.424 114 S N 4.306 120.040 115.700 0.058 0.000 2.519 114 S HA 0.452 4.921 4.470 -0.001 0.000 0.309 114 S C -0.252 174.373 174.600 0.041 0.000 1.100 114 S CA -0.732 57.492 58.200 0.040 0.000 1.059 114 S CB 0.778 63.999 63.200 0.035 0.000 1.008 114 S HN 0.525 nan 8.310 nan 0.000 0.478 115 I N 4.084 124.675 120.570 0.035 0.000 2.337 115 I HA 0.152 4.322 4.170 -0.001 0.000 0.291 115 I C 0.856 176.990 176.117 0.027 0.000 1.046 115 I CA -0.175 61.144 61.300 0.032 0.000 1.324 115 I CB 0.668 38.687 38.000 0.032 0.000 1.409 115 I HN 0.645 nan 8.210 nan 0.000 0.494 116 L N 5.358 126.597 121.223 0.027 0.000 2.168 116 L HA 0.149 4.488 4.340 -0.001 0.000 0.203 116 L C 1.021 177.903 176.870 0.021 0.000 1.078 116 L CA 0.819 55.674 54.840 0.025 0.000 0.780 116 L CB -0.188 41.889 42.059 0.029 0.000 0.939 116 L HN 0.506 nan 8.230 nan 0.000 0.451 117 K N 0.881 121.293 120.400 0.020 0.000 2.471 117 K HA 0.313 4.633 4.320 -0.001 0.000 0.252 117 K C -0.947 175.659 176.600 0.011 0.000 0.938 117 K CA -0.618 55.678 56.287 0.016 0.000 0.796 117 K CB 1.808 34.320 32.500 0.019 0.000 1.161 117 K HN -0.146 nan 8.250 nan 0.000 0.425 118 K N 1.392 121.797 120.400 0.007 0.000 2.355 118 K HA 0.137 4.457 4.320 -0.001 0.000 0.270 118 K C 0.611 177.203 176.600 -0.014 0.000 1.003 118 K CA -0.153 56.134 56.287 0.000 0.000 0.957 118 K CB 0.874 33.376 32.500 0.004 0.000 0.939 118 K HN 0.742 nan 8.250 nan 0.000 0.482 119 G N 0.762 109.540 108.800 -0.036 0.000 2.510 119 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.280 119 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.280 119 G C 0.325 175.179 174.900 -0.076 0.000 1.386 119 G CA -0.290 44.769 45.100 -0.068 0.000 1.047 119 G HN 0.789 nan 8.290 nan 0.000 0.527 120 D N -1.529 118.806 120.400 -0.108 0.000 2.312 120 D HA -0.081 4.559 4.640 -0.001 0.000 0.211 120 D C 1.024 177.268 176.300 -0.093 0.000 0.964 120 D CA 0.442 54.388 54.000 -0.089 0.000 0.877 120 D CB -0.083 40.669 40.800 -0.080 0.000 0.924 120 D HN 0.566 nan 8.370 nan 0.000 0.515 121 K N -1.790 118.511 120.400 -0.165 0.000 3.274 121 K HA -0.178 4.142 4.320 -0.001 0.000 0.300 121 K C 0.317 176.918 176.600 0.002 0.000 1.230 121 K CA 1.278 57.513 56.287 -0.086 0.000 0.884 121 K CB -2.188 30.336 32.500 0.039 0.000 1.242 121 K HN 0.344 nan 8.250 nan 0.000 0.467 122 T N -1.145 113.334 114.554 -0.125 0.000 3.057 122 T HA 0.042 4.392 4.350 -0.001 0.000 0.254 122 T C 0.060 174.767 174.700 0.012 0.000 0.965 122 T CA 0.059 62.174 62.100 0.025 0.000 0.978 122 T CB 0.222 69.097 68.868 0.013 0.000 1.169 122 T HN 0.199 nan 8.240 nan 0.000 0.489 123 N N 1.208 119.800 118.700 -0.180 0.000 2.501 123 N HA 0.537 5.277 4.740 -0.001 0.000 0.245 123 N C -1.667 173.694 175.510 -0.248 0.000 0.974 123 N CA -0.370 52.618 53.050 -0.103 0.000 0.941 123 N CB 0.728 39.165 38.487 -0.082 0.000 1.122 123 N HN 0.117 nan 8.380 nan 0.000 0.507 124 F N 1.972 121.918 119.950 -0.007 0.000 2.469 124 F HA 0.495 5.021 4.527 -0.002 0.000 0.332 124 F C -1.879 173.909 175.800 -0.019 0.000 1.103 124 F CA -2.471 55.523 58.000 -0.010 0.000 0.979 124 F CB 1.263 40.262 39.000 -0.003 0.000 1.137 124 F HN 0.274 nan 8.300 nan 0.000 0.463 125 P HA 0.143 nan 4.420 nan 0.000 0.271 125 P C -0.847 176.489 177.300 0.060 0.000 1.216 125 P CA -0.313 62.815 63.100 0.046 0.000 0.776 125 P CB 0.662 32.362 31.700 -0.001 0.000 0.881 126 K N 1.554 121.969 120.400 0.026 0.000 2.295 126 K HA 0.339 4.658 4.320 -0.001 0.000 0.239 126 K C -0.106 176.495 176.600 0.001 0.000 0.991 126 K CA -1.175 55.124 56.287 0.019 0.000 0.845 126 K CB 1.379 33.888 32.500 0.015 0.000 1.197 126 K HN 0.335 nan 8.250 nan 0.000 0.441 127 K N 0.179 120.580 120.400 0.002 0.000 2.484 127 K HA 0.056 4.376 4.320 -0.001 0.000 0.280 127 K C 0.689 177.282 176.600 -0.011 0.000 1.013 127 K CA 1.499 57.784 56.287 -0.004 0.000 1.029 127 K CB -0.187 32.311 32.500 -0.005 0.000 0.902 127 K HN 0.756 nan 8.250 nan 0.000 0.481 128 G N 3.045 111.836 108.800 -0.015 0.000 2.217 128 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.246 128 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.246 128 G C -0.333 174.544 174.900 -0.038 0.000 0.990 128 G CA 0.168 45.255 45.100 -0.022 0.000 0.627 128 G HN 0.726 nan 8.290 nan 0.000 0.522 129 D N 0.225 120.595 120.400 -0.049 0.000 2.362 129 D HA 0.463 5.103 4.640 -0.001 0.000 0.242 129 D C 0.575 176.793 176.300 -0.136 0.000 1.132 129 D CA 0.006 53.961 54.000 -0.074 0.000 0.907 129 D CB 1.700 42.459 40.800 -0.068 0.000 1.195 129 D HN 0.159 nan 8.370 nan 0.000 0.429 130 V N 1.826 121.640 119.914 -0.167 0.000 2.394 130 V HA 0.321 4.440 4.120 -0.001 0.000 0.282 130 V C 0.340 176.171 176.094 -0.439 0.000 1.031 130 V CA -0.619 61.505 62.300 -0.293 0.000 0.881 130 V CB 1.423 33.114 31.823 -0.219 0.000 0.982 130 V HN 0.380 nan 8.190 nan 0.000 0.451 131 V N 2.350 121.850 119.914 -0.689 0.000 2.919 131 V HA 0.694 4.814 4.120 -0.001 0.000 0.316 131 V C -0.667 174.860 176.094 -0.946 0.000 1.077 131 V CA -0.646 61.240 62.300 -0.691 0.000 0.977 131 V CB 2.123 33.595 31.823 -0.586 0.000 1.039 131 V HN 0.843 nan 8.190 nan 0.000 0.441 132 H N 1.020 119.927 119.070 -0.271 0.000 2.547 132 H HA 0.694 5.249 4.556 -0.002 0.000 0.342 132 H C -1.184 174.013 175.328 -0.218 0.000 1.048 132 H CA -0.315 55.591 56.048 -0.237 0.000 1.204 132 H CB 1.753 31.378 29.762 -0.228 0.000 1.493 132 H HN 0.936 nan 8.280 nan 0.000 0.511 133 C N 2.582 121.835 119.300 -0.080 0.000 2.797 133 C HA 0.357 4.816 4.460 -0.001 0.000 0.306 133 C C -0.517 174.436 174.990 -0.061 0.000 1.207 133 C CA -1.089 57.925 59.018 -0.007 0.000 1.507 133 C CB 0.952 28.869 27.740 0.295 0.000 2.028 133 C HN 0.837 nan 8.230 nan 0.000 0.475 134 W N 1.743 123.202 121.300 0.266 0.000 2.469 134 W HA 0.627 5.287 4.660 0.000 0.000 0.320 134 W C -0.286 176.437 176.519 0.339 0.000 1.086 134 W CA -0.400 57.085 57.345 0.233 0.000 1.211 134 W CB 0.857 30.386 29.460 0.114 0.000 1.298 134 W HN 0.778 nan 8.180 nan 0.000 0.525 135 Y N -0.397 120.195 120.300 0.487 0.000 2.597 135 Y HA 0.841 5.390 4.550 -0.001 0.000 0.340 135 Y C -0.942 175.145 175.900 0.312 0.000 1.097 135 Y CA -1.623 56.733 58.100 0.426 0.000 1.037 135 Y CB 1.442 40.294 38.460 0.654 0.000 1.305 135 Y HN 0.179 nan 8.280 nan 0.000 0.463 136 T N 1.915 116.665 114.554 0.327 0.000 2.881 136 T HA 0.679 5.029 4.350 -0.001 0.000 0.290 136 T C -0.463 174.324 174.700 0.145 0.000 1.000 136 T CA -0.494 61.670 62.100 0.107 0.000 0.978 136 T CB 1.474 70.349 68.868 0.011 0.000 0.997 136 T HN 1.126 nan 8.240 nan 0.000 0.443 137 G N 1.692 110.357 108.800 -0.224 0.000 2.417 137 G HA2 0.622 4.582 3.960 -0.001 0.000 0.320 137 G HA3 0.622 4.582 3.960 -0.001 0.000 0.320 137 G C -0.767 173.412 174.900 -1.202 0.000 1.204 137 G CA -0.487 44.032 45.100 -0.968 0.000 0.923 137 G HN 0.652 nan 8.290 nan 0.000 0.466 138 T N 2.259 116.474 114.554 -0.565 0.000 2.893 138 T HA 0.493 4.842 4.350 -0.001 0.000 0.293 138 T C 0.280 175.100 174.700 0.200 0.000 1.027 138 T CA -0.420 61.609 62.100 -0.117 0.000 0.988 138 T CB 1.566 70.391 68.868 -0.071 0.000 1.043 138 T HN 0.342 nan 8.240 nan 0.000 0.461 139 L N 2.798 124.171 121.223 0.250 0.000 2.468 139 L HA 0.309 4.648 4.340 -0.001 0.000 0.254 139 L C -1.309 175.616 176.870 0.091 0.000 1.171 139 L CA -2.184 52.755 54.840 0.166 0.000 0.809 139 L CB 0.477 42.611 42.059 0.125 0.000 1.155 139 L HN 0.415 nan 8.230 nan 0.000 0.473 140 P HA -0.144 nan 4.420 nan 0.000 0.222 140 P C 0.565 177.889 177.300 0.040 0.000 1.147 140 P CA 0.943 64.073 63.100 0.050 0.000 0.790 140 P CB -0.010 31.716 31.700 0.043 0.000 0.780 141 D N -1.591 118.833 120.400 0.040 0.000 2.363 141 D HA 0.035 4.674 4.640 -0.001 0.000 0.226 141 D C 1.450 177.768 176.300 0.031 0.000 1.020 141 D CA 0.829 54.849 54.000 0.032 0.000 0.892 141 D CB -0.940 39.877 40.800 0.028 0.000 0.900 141 D HN 0.209 nan 8.370 nan 0.000 0.531 142 G N -0.824 107.998 108.800 0.037 0.000 2.175 142 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 142 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 142 G C 0.362 175.278 174.900 0.027 0.000 0.982 142 G CA 0.256 45.373 45.100 0.028 0.000 0.641 142 G HN 0.457 nan 8.290 nan 0.000 0.527 143 T N 1.518 116.099 114.554 0.045 0.000 2.834 143 T HA 0.432 4.782 4.350 -0.001 0.000 0.298 143 T C 0.750 175.484 174.700 0.056 0.000 0.966 143 T CA -0.017 62.114 62.100 0.050 0.000 1.141 143 T CB 1.919 70.827 68.868 0.067 0.000 0.905 143 T HN 0.425 nan 8.240 nan 0.000 0.535 144 V N 6.346 126.265 119.914 0.008 0.000 2.470 144 V HA 0.117 4.237 4.120 -0.001 0.000 0.276 144 V C 0.929 177.020 176.094 -0.005 0.000 1.040 144 V CA -0.084 62.176 62.300 -0.067 0.000 1.008 144 V CB -0.244 31.528 31.823 -0.085 0.000 0.990 144 V HN 0.936 nan 8.190 nan 0.000 0.477 145 F N 1.528 121.477 119.950 -0.001 0.000 2.530 145 F HA 0.488 5.014 4.527 -0.001 0.000 0.292 145 F C 0.496 176.322 175.800 0.043 0.000 1.109 145 F CA -0.050 57.956 58.000 0.011 0.000 1.450 145 F CB 0.233 39.231 39.000 -0.003 0.000 1.114 145 F HN 0.495 nan 8.300 nan 0.000 0.560 146 D N -0.890 119.370 120.400 -0.233 0.000 2.663 146 D HA 0.413 5.052 4.640 -0.001 0.000 0.233 146 D C -1.437 174.784 176.300 -0.131 0.000 1.240 146 D CA -0.175 53.807 54.000 -0.029 0.000 0.774 146 D CB 2.220 43.166 40.800 0.242 0.000 1.443 146 D HN 0.088 nan 8.370 nan 0.000 0.441 147 T N 0.677 115.145 114.554 -0.142 0.000 2.942 147 T HA 0.407 4.757 4.350 -0.001 0.000 0.327 147 T C -0.687 173.831 174.700 -0.302 0.000 1.360 147 T CA -0.618 61.297 62.100 -0.308 0.000 1.055 147 T CB 0.804 69.561 68.868 -0.186 0.000 1.261 147 T HN 0.414 nan 8.240 nan 0.000 0.485 148 N N 3.313 121.761 118.700 -0.420 0.000 2.204 148 N HA 0.208 4.947 4.740 -0.001 0.000 0.219 148 N C -0.187 175.370 175.510 0.079 0.000 1.151 148 N CA -0.250 52.755 53.050 -0.075 0.000 0.867 148 N CB -0.055 38.467 38.487 0.058 0.000 1.043 148 N HN 0.583 nan 8.380 nan 0.000 0.516 149 I N 1.230 121.759 120.570 -0.069 0.000 2.315 149 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 149 I C 0.001 176.017 176.117 -0.169 0.000 1.006 149 I CA -0.685 60.500 61.300 -0.192 0.000 1.265 149 I CB 1.139 39.019 38.000 -0.201 0.000 1.387 149 I HN -0.079 nan 8.210 nan 0.000 0.475 150 Q N 3.788 123.467 119.800 -0.202 0.000 2.286 150 Q HA 0.169 4.509 4.340 -0.001 0.000 0.257 150 Q C 0.930 176.855 176.000 -0.125 0.000 0.941 150 Q CA 0.223 55.950 55.803 -0.126 0.000 0.912 150 Q CB 1.362 30.040 28.738 -0.101 0.000 1.192 150 Q HN 0.689 nan 8.270 nan 0.000 0.410 151 T N 0.273 114.777 114.554 -0.084 0.000 2.701 151 T HA -0.002 4.347 4.350 -0.001 0.000 0.263 151 T C 0.326 174.986 174.700 -0.067 0.000 1.040 151 T CA 1.025 63.081 62.100 -0.073 0.000 1.147 151 T CB -0.024 68.814 68.868 -0.051 0.000 0.865 151 T HN 0.469 nan 8.240 nan 0.000 0.426 152 S N -2.081 113.586 115.700 -0.055 0.000 2.578 152 S HA 0.452 4.921 4.470 -0.001 0.000 0.272 152 S C -0.140 174.438 174.600 -0.036 0.000 1.145 152 S CA 0.028 58.199 58.200 -0.048 0.000 0.835 152 S CB 1.078 64.254 63.200 -0.040 0.000 1.104 152 S HN 0.273 nan 8.310 nan 0.000 0.458 153 S N 0.846 116.527 115.700 -0.033 0.000 2.691 153 S HA -0.166 4.303 4.470 -0.001 0.000 0.262 153 S C 0.632 175.223 174.600 -0.016 0.000 1.284 153 S CA 1.784 59.971 58.200 -0.021 0.000 1.372 153 S CB -1.012 62.179 63.200 -0.015 0.000 1.693 153 S HN 0.770 nan 8.310 nan 0.000 0.647 154 K N 0.482 120.869 120.400 -0.022 0.000 2.447 154 K HA 0.264 4.583 4.320 -0.001 0.000 0.205 154 K C 1.280 177.862 176.600 -0.029 0.000 1.059 154 K CA -0.036 56.244 56.287 -0.012 0.000 1.065 154 K CB 0.184 32.683 32.500 -0.002 0.000 0.885 154 K HN 0.305 nan 8.250 nan 0.000 0.545 155 K N 0.420 120.785 120.400 -0.059 0.000 2.032 155 K HA -0.100 4.219 4.320 -0.001 0.000 0.209 155 K C 1.708 178.259 176.600 -0.082 0.000 1.048 155 K CA 1.049 57.269 56.287 -0.111 0.000 0.927 155 K CB 0.102 32.532 32.500 -0.117 0.000 0.712 155 K HN -0.103 nan 8.250 nan 0.000 0.441 156 K N 0.860 121.240 120.400 -0.033 0.000 2.399 156 K HA 0.044 4.364 4.320 -0.001 0.000 0.196 156 K C 1.770 178.388 176.600 0.029 0.000 1.103 156 K CA 0.392 56.684 56.287 0.010 0.000 0.986 156 K CB 0.634 33.137 32.500 0.006 0.000 0.952 156 K HN 0.177 nan 8.250 nan 0.000 0.541 157 K N 0.939 121.349 120.400 0.016 0.000 2.002 157 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 157 K C 1.435 178.055 176.600 0.034 0.000 1.048 157 K CA 2.318 58.617 56.287 0.020 0.000 0.930 157 K CB -0.264 32.242 32.500 0.011 0.000 0.714 157 K HN 0.167 nan 8.250 nan 0.000 0.438 158 N N -0.580 118.145 118.700 0.042 0.000 2.168 158 N HA 0.147 4.887 4.740 -0.001 0.000 0.216 158 N C -0.167 175.398 175.510 0.091 0.000 1.259 158 N CA -0.079 53.004 53.050 0.056 0.000 0.902 158 N CB 0.654 39.166 38.487 0.042 0.000 1.079 158 N HN 0.269 nan 8.380 nan 0.000 0.507 159 A N 1.260 124.150 122.820 0.117 0.000 2.520 159 A HA 0.259 4.579 4.320 -0.001 0.000 0.245 159 A C -0.223 177.545 177.584 0.306 0.000 1.072 159 A CA 0.151 52.308 52.037 0.200 0.000 0.761 159 A CB 0.274 19.389 19.000 0.192 0.000 1.004 159 A HN 0.185 nan 8.150 nan 0.000 0.499 160 K N 2.936 123.484 120.400 0.246 0.000 2.244 160 K HA 0.517 4.836 4.320 -0.001 0.000 0.260 160 K C -2.790 173.820 176.600 0.018 0.000 0.951 160 K CA -1.959 54.407 56.287 0.133 0.000 0.826 160 K CB 1.422 33.967 32.500 0.075 0.000 1.108 160 K HN 0.443 nan 8.250 nan 0.000 0.433 161 P HA 0.163 nan 4.420 nan 0.000 0.274 161 P C -0.267 176.947 177.300 -0.142 0.000 1.237 161 P CA -0.849 61.850 63.100 -0.669 0.000 0.793 161 P CB 0.460 31.553 31.700 -1.012 0.000 0.977 162 L N 1.181 122.410 121.223 0.010 0.000 2.490 162 L HA 0.244 4.583 4.340 -0.001 0.000 0.274 162 L C 0.269 177.218 176.870 0.131 0.000 1.201 162 L CA 0.934 55.870 54.840 0.160 0.000 0.869 162 L CB 0.080 42.310 42.059 0.285 0.000 1.123 162 L HN 0.336 nan 8.230 nan 0.000 0.484 163 S N 5.048 120.828 115.700 0.133 0.000 2.519 163 S HA 0.836 5.305 4.470 -0.001 0.000 0.309 163 S C -1.033 173.620 174.600 0.090 0.000 1.100 163 S CA -0.527 57.665 58.200 -0.013 0.000 1.059 163 S CB 0.230 63.451 63.200 0.035 0.000 1.008 163 S HN 0.534 nan 8.310 nan 0.000 0.478 164 F N 1.434 121.274 119.950 -0.184 0.000 2.719 164 F HA 0.560 5.087 4.527 -0.001 0.000 0.309 164 F C -1.121 174.597 175.800 -0.137 0.000 1.138 164 F CA -1.264 56.655 58.000 -0.134 0.000 0.943 164 F CB 0.999 39.925 39.000 -0.124 0.000 1.304 164 F HN 0.481 nan 8.300 nan 0.000 0.445 165 K N 2.387 122.809 120.400 0.037 0.000 2.258 165 K HA 0.607 4.926 4.320 -0.001 0.000 0.284 165 K C -1.285 175.374 176.600 0.098 0.000 1.051 165 K CA -0.596 55.676 56.287 -0.024 0.000 0.923 165 K CB 1.463 33.962 32.500 -0.002 0.000 1.046 165 K HN 0.787 nan 8.250 nan 0.000 0.474 166 V N 4.316 124.229 119.914 -0.002 0.000 2.686 166 V HA 0.414 4.534 4.120 -0.001 0.000 0.295 166 V C 0.963 177.090 176.094 0.055 0.000 1.057 166 V CA 1.287 63.640 62.300 0.088 0.000 1.012 166 V CB 0.933 32.752 31.823 -0.007 0.000 1.006 166 V HN 1.114 nan 8.190 nan 0.000 0.477 167 G N 3.514 112.349 108.800 0.059 0.000 2.155 167 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.257 167 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.257 167 G C 0.360 175.253 174.900 -0.013 0.000 0.983 167 G CA 0.830 45.936 45.100 0.009 0.000 0.676 167 G HN 1.919 nan 8.290 nan 0.000 0.528 168 V N -3.563 116.348 119.914 -0.005 0.000 3.159 168 V HA 0.692 4.811 4.120 -0.001 0.000 0.333 168 V C 1.592 177.660 176.094 -0.044 0.000 1.424 168 V CA 0.910 63.196 62.300 -0.023 0.000 1.125 168 V CB 0.055 31.872 31.823 -0.010 0.000 1.075 168 V HN 2.123 nan 8.190 nan 0.000 0.482 169 G N 1.344 110.104 108.800 -0.067 0.000 2.136 169 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.242 169 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.242 169 G C 0.695 175.528 174.900 -0.112 0.000 0.989 169 G CA 0.676 45.714 45.100 -0.102 0.000 0.682 169 G HN 0.531 nan 8.290 nan 0.000 0.522 170 K N -0.660 119.681 120.400 -0.098 0.000 2.288 170 K HA 0.241 4.561 4.320 -0.001 0.000 0.201 170 K C 1.356 177.790 176.600 -0.277 0.000 1.048 170 K CA 1.497 57.705 56.287 -0.132 0.000 0.956 170 K CB 0.179 32.650 32.500 -0.049 0.000 0.746 170 K HN 0.887 nan 8.250 nan 0.000 0.461 171 V N -1.424 118.279 119.914 -0.351 0.000 3.141 171 V HA 0.404 4.523 4.120 -0.001 0.000 0.312 171 V C 0.157 176.022 176.094 -0.382 0.000 1.157 171 V CA -1.703 60.288 62.300 -0.514 0.000 1.041 171 V CB 1.362 32.678 31.823 -0.846 0.000 1.071 171 V HN 0.150 nan 8.190 nan 0.000 0.441 172 I N -1.063 119.241 120.570 -0.444 0.000 2.948 172 I HA 0.293 4.463 4.170 -0.001 0.000 0.290 172 I C 1.654 177.629 176.117 -0.237 0.000 1.226 172 I CA -0.072 61.003 61.300 -0.374 0.000 1.413 172 I CB 0.279 37.989 38.000 -0.484 0.000 1.352 172 I HN 0.885 nan 8.210 nan 0.000 0.597 173 R N 3.435 123.789 120.500 -0.243 0.000 2.105 173 R HA -0.108 4.231 4.340 -0.001 0.000 0.239 173 R C 2.105 178.304 176.300 -0.167 0.000 1.135 173 R CA 1.906 57.812 56.100 -0.324 0.000 0.967 173 R CB -0.740 29.159 30.300 -0.668 0.000 0.861 173 R HN 1.030 nan 8.270 nan 0.000 0.442 174 G N -0.271 108.559 108.800 0.050 0.000 2.418 174 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 174 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 174 G C 0.810 175.602 174.900 -0.179 0.000 1.158 174 G CA 0.693 45.823 45.100 0.050 0.000 0.771 174 G HN 0.397 nan 8.290 nan 0.000 0.545 175 W N 0.867 121.981 121.300 -0.310 0.000 2.379 175 W HA 0.083 4.742 4.660 -0.002 0.000 0.307 175 W C 2.322 178.720 176.519 -0.202 0.000 1.200 175 W CA 1.137 58.300 57.345 -0.304 0.000 1.297 175 W CB -0.247 28.971 29.460 -0.404 0.000 1.140 175 W HN 0.121 nan 8.180 nan 0.000 0.507 176 D N -0.152 120.271 120.400 0.038 0.000 2.097 176 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 176 D C 1.926 178.213 176.300 -0.021 0.000 0.989 176 D CA 1.542 55.557 54.000 0.024 0.000 0.827 176 D CB -0.247 40.519 40.800 -0.056 0.000 0.966 176 D HN 0.268 nan 8.370 nan 0.000 0.456 177 E N 0.280 120.428 120.200 -0.086 0.000 2.072 177 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 177 E C 2.103 178.676 176.600 -0.044 0.000 0.985 177 E CA 0.867 57.254 56.400 -0.022 0.000 0.801 177 E CB -0.067 29.704 29.700 0.118 0.000 0.750 177 E HN 0.196 nan 8.360 nan 0.000 0.452 178 A N 1.893 124.536 122.820 -0.294 0.000 1.902 178 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 178 A C 2.212 179.768 177.584 -0.047 0.000 1.181 178 A CA 0.923 52.830 52.037 -0.217 0.000 0.623 178 A CB -0.448 18.297 19.000 -0.425 0.000 0.818 178 A HN 0.122 nan 8.150 nan 0.000 0.443 179 L N -0.322 120.871 121.223 -0.049 0.000 2.083 179 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 179 L C 2.415 179.316 176.870 0.051 0.000 1.083 179 L CA 1.488 56.329 54.840 0.002 0.000 0.752 179 L CB -1.246 40.851 42.059 0.064 0.000 0.899 179 L HN 0.430 nan 8.230 nan 0.000 0.433 180 L N -0.468 120.794 121.223 0.066 0.000 2.265 180 L HA -0.169 4.170 4.340 -0.001 0.000 0.215 180 L C 2.286 179.245 176.870 0.148 0.000 1.117 180 L CA 1.506 56.402 54.840 0.092 0.000 0.782 180 L CB -0.681 41.417 42.059 0.065 0.000 0.914 180 L HN 0.415 nan 8.230 nan 0.000 0.441 181 T N -4.113 110.537 114.554 0.159 0.000 3.081 181 T HA 0.196 4.546 4.350 -0.001 0.000 0.250 181 T C 0.708 175.583 174.700 0.292 0.000 1.100 181 T CA -0.133 62.089 62.100 0.204 0.000 1.038 181 T CB 0.071 69.048 68.868 0.182 0.000 0.962 181 T HN 0.021 nan 8.240 nan 0.000 0.516 182 M N 2.596 122.319 119.600 0.206 0.000 2.367 182 M HA 0.496 4.975 4.480 -0.001 0.000 0.339 182 M C 0.129 176.384 176.300 -0.075 0.000 1.177 182 M CA -0.792 54.559 55.300 0.085 0.000 1.068 182 M CB 1.904 34.506 32.600 0.003 0.000 1.602 182 M HN 0.259 nan 8.290 nan 0.000 0.457 183 S N 1.099 116.614 115.700 -0.309 0.000 2.638 183 S HA 0.473 4.942 4.470 -0.001 0.000 0.298 183 S C -0.568 173.865 174.600 -0.278 0.000 1.111 183 S CA -1.141 56.700 58.200 -0.598 0.000 1.027 183 S CB 1.564 64.231 63.200 -0.888 0.000 1.064 183 S HN 0.696 nan 8.310 nan 0.000 0.525 184 K N 0.222 120.476 120.400 -0.243 0.000 2.484 184 K HA 0.343 4.662 4.320 -0.001 0.000 0.280 184 K C 1.318 177.864 176.600 -0.089 0.000 1.013 184 K CA 1.192 57.402 56.287 -0.128 0.000 1.029 184 K CB -0.516 31.924 32.500 -0.101 0.000 0.902 184 K HN 1.249 nan 8.250 nan 0.000 0.481 185 G N 2.590 111.364 108.800 -0.044 0.000 2.199 185 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.254 185 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.254 185 G C 0.010 174.906 174.900 -0.007 0.000 0.982 185 G CA 0.376 45.469 45.100 -0.011 0.000 0.632 185 G HN 0.728 nan 8.290 nan 0.000 0.529 186 E N 0.771 120.952 120.200 -0.033 0.000 2.392 186 E HA 0.430 4.779 4.350 -0.001 0.000 0.264 186 E C 0.153 176.757 176.600 0.007 0.000 1.024 186 E CA -0.069 56.319 56.400 -0.020 0.000 0.903 186 E CB 0.307 29.983 29.700 -0.040 0.000 0.963 186 E HN 0.345 nan 8.360 nan 0.000 0.432 187 K N 2.609 123.020 120.400 0.019 0.000 2.323 187 K HA 0.602 4.921 4.320 -0.001 0.000 0.259 187 K C -1.746 174.869 176.600 0.025 0.000 0.947 187 K CA -0.569 55.738 56.287 0.033 0.000 0.819 187 K CB 1.564 34.093 32.500 0.048 0.000 1.109 187 K HN 0.475 nan 8.250 nan 0.000 0.429 188 A N 3.749 126.580 122.820 0.018 0.000 2.498 188 A HA 0.538 4.857 4.320 -0.001 0.000 0.298 188 A C -1.403 176.199 177.584 0.030 0.000 1.075 188 A CA -0.912 51.137 52.037 0.019 0.000 0.714 188 A CB 1.436 20.441 19.000 0.007 0.000 1.299 188 A HN 0.826 nan 8.150 nan 0.000 0.407 189 R N 2.191 122.722 120.500 0.050 0.000 2.229 189 R HA 0.605 4.944 4.340 -0.001 0.000 0.332 189 R C -1.590 174.766 176.300 0.094 0.000 0.989 189 R CA -0.353 55.792 56.100 0.075 0.000 0.842 189 R CB 0.258 30.599 30.300 0.068 0.000 1.119 189 R HN 0.670 nan 8.270 nan 0.000 0.456 190 L N 3.818 125.115 121.223 0.124 0.000 2.296 190 L HA 0.442 4.781 4.340 -0.001 0.000 0.286 190 L C -0.074 176.936 176.870 0.234 0.000 1.023 190 L CA -0.587 54.357 54.840 0.173 0.000 0.812 190 L CB 1.743 43.853 42.059 0.086 0.000 1.223 190 L HN 0.635 nan 8.230 nan 0.000 0.421 191 E N 4.729 125.060 120.200 0.218 0.000 2.129 191 E HA 0.526 4.876 4.350 -0.001 0.000 0.268 191 E C -1.324 175.416 176.600 0.234 0.000 0.900 191 E CA -0.576 55.943 56.400 0.198 0.000 0.755 191 E CB 1.327 31.099 29.700 0.121 0.000 1.117 191 E HN 0.528 nan 8.360 nan 0.000 0.410 192 I N 4.046 124.775 120.570 0.266 0.000 2.406 192 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 192 I C 0.435 176.670 176.117 0.197 0.000 0.999 192 I CA -0.977 60.488 61.300 0.275 0.000 1.124 192 I CB 1.602 39.816 38.000 0.356 0.000 1.289 192 I HN 0.407 nan 8.210 nan 0.000 0.441 193 E N 6.538 126.815 120.200 0.128 0.000 2.422 193 E HA 0.057 4.407 4.350 -0.001 0.000 0.260 193 E C -1.664 175.015 176.600 0.133 0.000 1.108 193 E CA -1.326 55.122 56.400 0.080 0.000 0.943 193 E CB 0.448 30.137 29.700 -0.018 0.000 0.961 193 E HN 0.325 nan 8.360 nan 0.000 0.443 194 P HA -0.174 nan 4.420 nan 0.000 0.217 194 P C 1.057 178.440 177.300 0.138 0.000 1.150 194 P CA 1.326 64.497 63.100 0.118 0.000 0.832 194 P CB 0.189 31.942 31.700 0.087 0.000 0.787 195 E N -1.408 118.884 120.200 0.152 0.000 2.204 195 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 195 E C 0.977 177.807 176.600 0.384 0.000 0.990 195 E CA 1.138 57.671 56.400 0.221 0.000 0.821 195 E CB -1.099 28.727 29.700 0.209 0.000 0.750 195 E HN 0.387 nan 8.360 nan 0.000 0.477 196 W N 0.819 122.128 121.300 0.016 0.000 3.223 196 W HA 0.568 5.228 4.660 0.000 0.000 0.389 196 W C 1.037 177.520 176.519 -0.061 0.000 1.118 196 W CA -0.298 57.045 57.345 -0.004 0.000 1.902 196 W CB 0.035 29.525 29.460 0.050 0.000 1.094 196 W HN 0.200 nan 8.180 nan 0.000 0.666 197 A N -1.000 121.875 122.820 0.091 0.000 2.834 197 A HA 0.357 4.677 4.320 -0.001 0.000 0.205 197 A C 0.070 177.441 177.584 -0.356 0.000 1.761 197 A CA 0.084 52.038 52.037 -0.139 0.000 1.709 197 A CB -0.158 18.877 19.000 0.058 0.000 1.488 197 A HN 0.017 nan 8.150 nan 0.000 0.457 198 Y N 0.865 121.197 120.300 0.054 0.000 2.555 198 Y HA 0.454 5.003 4.550 -0.001 0.000 0.259 198 Y C 1.420 177.331 175.900 0.019 0.000 1.179 198 Y CA 0.215 58.322 58.100 0.013 0.000 1.230 198 Y CB -0.004 38.447 38.460 -0.015 0.000 1.146 198 Y HN 1.029 nan 8.280 nan 0.000 0.526 199 G N 0.417 109.286 108.800 0.115 0.000 2.741 199 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.222 199 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.222 199 G C 0.586 175.537 174.900 0.086 0.000 1.364 199 G CA -0.101 45.055 45.100 0.092 0.000 0.866 199 G HN 0.177 nan 8.290 nan 0.000 0.555 200 K N 0.004 120.443 120.400 0.065 0.000 2.097 200 K HA 0.033 4.352 4.320 -0.001 0.000 0.206 200 K C 2.497 179.122 176.600 0.042 0.000 1.049 200 K CA 2.037 58.353 56.287 0.049 0.000 0.933 200 K CB -0.206 32.318 32.500 0.039 0.000 0.717 200 K HN 0.467 nan 8.250 nan 0.000 0.442 201 K N -0.291 120.134 120.400 0.042 0.000 2.365 201 K HA 0.028 4.347 4.320 -0.001 0.000 0.199 201 K C 0.909 177.524 176.600 0.024 0.000 1.045 201 K CA 0.554 56.858 56.287 0.028 0.000 0.962 201 K CB -0.074 32.441 32.500 0.024 0.000 0.759 201 K HN 0.344 nan 8.250 nan 0.000 0.469 202 G N 1.596 110.428 108.800 0.052 0.000 2.601 202 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.252 202 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.252 202 G C -0.525 174.370 174.900 -0.008 0.000 1.294 202 G CA -0.008 45.116 45.100 0.040 0.000 0.912 202 G HN 0.303 nan 8.290 nan 0.000 0.574 203 Q N 0.353 120.071 119.800 -0.136 0.000 3.429 203 Q HA 0.548 4.887 4.340 -0.001 0.000 0.237 203 Q C -1.734 174.150 176.000 -0.192 0.000 0.932 203 Q CA -1.022 54.651 55.803 -0.216 0.000 0.731 203 Q CB 1.810 30.260 28.738 -0.481 0.000 1.383 203 Q HN 0.228 nan 8.270 nan 0.000 0.446 204 P HA -0.139 nan 4.420 nan 0.000 0.216 204 P C 0.449 177.696 177.300 -0.088 0.000 1.150 204 P CA 1.315 64.361 63.100 -0.091 0.000 0.837 204 P CB 0.291 31.956 31.700 -0.058 0.000 0.786 205 D N -0.471 119.877 120.400 -0.085 0.000 2.348 205 D HA -0.048 4.592 4.640 -0.001 0.000 0.216 205 D C 1.264 177.516 176.300 -0.081 0.000 0.970 205 D CA 0.814 54.772 54.000 -0.069 0.000 0.889 205 D CB -0.917 39.850 40.800 -0.054 0.000 0.912 205 D HN 0.143 nan 8.370 nan 0.000 0.524 206 A N -0.102 122.641 122.820 -0.128 0.000 2.503 206 A HA 0.261 4.581 4.320 -0.001 0.000 0.263 206 A C 0.650 178.148 177.584 -0.144 0.000 1.258 206 A CA -0.345 51.607 52.037 -0.141 0.000 0.936 206 A CB -0.215 18.648 19.000 -0.230 0.000 1.070 206 A HN 0.103 nan 8.150 nan 0.000 0.522 207 K N -0.583 119.739 120.400 -0.129 0.000 3.391 207 K HA -0.117 4.203 4.320 -0.001 0.000 0.307 207 K C -0.570 175.902 176.600 -0.213 0.000 1.304 207 K CA 0.786 57.002 56.287 -0.119 0.000 0.904 207 K CB -1.684 30.790 32.500 -0.043 0.000 1.293 207 K HN 0.411 nan 8.250 nan 0.000 0.470 208 I N 1.979 122.386 120.570 -0.271 0.000 2.307 208 I HA 0.234 4.403 4.170 -0.001 0.000 0.289 208 I C -2.016 173.999 176.117 -0.169 0.000 1.021 208 I CA -2.521 58.595 61.300 -0.307 0.000 1.224 208 I CB 0.432 38.194 38.000 -0.396 0.000 1.376 208 I HN -0.179 nan 8.210 nan 0.000 0.470 209 P HA 0.257 nan 4.420 nan 0.000 0.272 209 P C -2.578 174.702 177.300 -0.034 0.000 1.230 209 P CA -1.490 61.571 63.100 -0.065 0.000 0.788 209 P CB -0.261 31.411 31.700 -0.047 0.000 0.949 210 P HA 0.017 nan 4.420 nan 0.000 0.268 210 P C 0.076 177.384 177.300 0.014 0.000 1.205 210 P CA 0.608 63.710 63.100 0.004 0.000 0.771 210 P CB -0.103 31.598 31.700 0.002 0.000 0.858 211 N N 0.039 118.758 118.700 0.030 0.000 2.725 211 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 211 N C -0.873 174.657 175.510 0.034 0.000 1.031 211 N CA 1.319 54.390 53.050 0.035 0.000 0.720 211 N CB -1.326 37.177 38.487 0.027 0.000 0.930 211 N HN 0.566 nan 8.380 nan 0.000 0.543 212 T N -2.322 112.255 114.554 0.039 0.000 2.863 212 T HA 0.529 4.878 4.350 -0.001 0.000 0.285 212 T C 0.126 174.865 174.700 0.065 0.000 1.009 212 T CA -0.980 61.142 62.100 0.038 0.000 0.989 212 T CB 1.889 70.767 68.868 0.016 0.000 1.004 212 T HN 0.150 nan 8.240 nan 0.000 0.455 213 K N 2.030 122.472 120.400 0.070 0.000 2.258 213 K HA 0.479 4.799 4.320 -0.001 0.000 0.264 213 K C -0.473 176.198 176.600 0.119 0.000 1.007 213 K CA -0.538 55.809 56.287 0.101 0.000 0.941 213 K CB 0.646 33.199 32.500 0.088 0.000 0.966 213 K HN 0.515 nan 8.250 nan 0.000 0.480 214 L N 3.289 124.620 121.223 0.180 0.000 2.346 214 L HA 0.443 4.783 4.340 -0.001 0.000 0.276 214 L C -0.732 176.260 176.870 0.203 0.000 1.006 214 L CA -1.118 53.840 54.840 0.196 0.000 0.817 214 L CB 1.349 43.592 42.059 0.307 0.000 1.272 214 L HN 0.411 nan 8.230 nan 0.000 0.421 215 I N 2.875 123.498 120.570 0.088 0.000 2.362 215 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 215 I C -0.641 175.457 176.117 -0.033 0.000 0.994 215 I CA 0.158 61.514 61.300 0.094 0.000 1.158 215 I CB 1.035 39.078 38.000 0.072 0.000 1.315 215 I HN 0.201 nan 8.210 nan 0.000 0.451 216 F N 3.791 123.859 119.950 0.197 0.000 2.508 216 F HA 0.518 5.045 4.527 -0.000 0.000 0.325 216 F C 0.429 176.287 175.800 0.097 0.000 1.090 216 F CA -0.764 57.354 58.000 0.197 0.000 0.945 216 F CB 1.569 40.750 39.000 0.302 0.000 1.156 216 F HN 0.337 nan 8.300 nan 0.000 0.463 217 E N 2.203 122.574 120.200 0.284 0.000 2.156 217 E HA 0.559 4.909 4.350 -0.001 0.000 0.279 217 E C -1.280 175.445 176.600 0.208 0.000 0.965 217 E CA -0.646 55.860 56.400 0.178 0.000 0.789 217 E CB 2.314 32.090 29.700 0.126 0.000 1.098 217 E HN 0.268 nan 8.360 nan 0.000 0.397 218 V N 3.081 123.043 119.914 0.079 0.000 2.531 218 V HA 0.259 4.378 4.120 -0.001 0.000 0.301 218 V C -0.371 175.753 176.094 0.051 0.000 1.034 218 V CA -0.760 61.550 62.300 0.017 0.000 0.865 218 V CB 1.841 33.432 31.823 -0.387 0.000 0.995 218 V HN 0.663 nan 8.190 nan 0.000 0.424 219 E N 3.678 123.966 120.200 0.148 0.000 2.165 219 E HA 0.455 4.805 4.350 -0.001 0.000 0.266 219 E C -1.391 175.269 176.600 0.100 0.000 0.889 219 E CA -0.923 55.562 56.400 0.142 0.000 0.756 219 E CB 1.796 31.645 29.700 0.249 0.000 1.131 219 E HN 0.577 nan 8.360 nan 0.000 0.411 220 L N 6.776 128.019 121.223 0.034 0.000 2.312 220 L HA 0.147 4.487 4.340 -0.001 0.000 0.287 220 L C 0.184 177.057 176.870 0.005 0.000 1.091 220 L CA 0.287 55.123 54.840 -0.006 0.000 0.846 220 L CB 0.792 42.825 42.059 -0.043 0.000 1.219 220 L HN 0.601 nan 8.230 nan 0.000 0.439 221 V N 2.950 122.863 119.914 -0.001 0.000 2.323 221 V HA 0.029 4.148 4.120 -0.001 0.000 0.244 221 V C 0.665 176.763 176.094 0.007 0.000 1.041 221 V CA 1.400 63.708 62.300 0.014 0.000 1.025 221 V CB -0.501 31.294 31.823 -0.047 0.000 0.656 221 V HN 0.846 nan 8.190 nan 0.000 0.451 222 D N -2.467 117.946 120.400 0.020 0.000 2.622 222 D HA 0.522 5.162 4.640 -0.001 0.000 0.255 222 D C -1.473 174.866 176.300 0.065 0.000 1.246 222 D CA -0.442 53.584 54.000 0.044 0.000 0.795 222 D CB 1.912 42.732 40.800 0.032 0.000 1.369 222 D HN 0.060 nan 8.370 nan 0.000 0.425 223 I N 1.649 122.239 120.570 0.032 0.000 2.533 223 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 223 I C -0.425 175.701 176.117 0.016 0.000 1.056 223 I CA -0.856 60.437 61.300 -0.012 0.000 1.057 223 I CB 1.963 39.939 38.000 -0.039 0.000 1.240 223 I HN 0.145 nan 8.210 nan 0.000 0.423 224 D N 0.000 120.404 120.400 0.007 0.000 6.856 224 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 224 D CA 0.000 54.012 54.000 0.020 0.000 0.868 224 D CB 0.000 40.827 40.800 0.044 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683