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 3cbp_1_A DATA FIRST_RESID 117 DATA SEQUENCE GVCWIYYPDG GSLVGEVNED GEMTGEKIAY VYPDERTALY GKFIDGEMIE DATA SEQUENCE GKLATLMSTE EGRPHFELMP GNSVYHFDKS TSSCISTNAL LPDPYESERV DATA SEQUENCE YVAESLISSA GEGLFSKVAV GPNTVMSFYN GVRITHQEVD SRDWALNGNT DATA SEQUENCE LSLDEETVID VPEPYNHVSK YCASLGHKAN HSFTPNCIYD MFVHPRFGPI DATA SEQUENCE KCIRTLRAVE ADEELTVAYG YDHXXXXXXX XEAPEWYQVE LKAFQAT 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 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 117 G C 0.000 174.914 174.900 0.023 0.000 0.946 117 G CA 0.000 45.116 45.100 0.026 0.000 0.502 118 V N 1.161 121.099 119.914 0.040 0.000 2.715 118 V HA 0.488 4.619 4.120 0.017 0.000 0.299 118 V C 0.733 176.855 176.094 0.048 0.000 1.054 118 V CA -0.402 61.907 62.300 0.015 0.000 1.077 118 V CB 1.276 33.124 31.823 0.041 0.000 0.972 118 V HN 0.935 nan 8.190 nan 0.000 0.484 119 C N 5.731 125.001 119.300 -0.051 0.000 2.561 119 C HA 0.800 5.270 4.460 0.017 0.000 0.319 119 C C -1.411 173.513 174.990 -0.111 0.000 1.198 119 C CA -0.802 58.225 59.018 0.016 0.000 1.665 119 C CB 0.882 28.612 27.740 -0.017 0.000 2.258 119 C HN 0.889 nan 8.230 nan 0.000 0.493 120 W N 5.278 126.548 121.300 -0.049 0.000 2.538 120 W HA 0.683 5.353 4.660 0.017 0.000 0.322 120 W C -0.442 176.004 176.519 -0.122 0.000 1.028 120 W CA -0.691 56.587 57.345 -0.111 0.000 1.228 120 W CB 1.113 30.577 29.460 0.007 0.000 1.356 120 W HN 0.466 nan 8.180 nan 0.000 0.452 121 I N 4.415 124.926 120.570 -0.097 0.000 2.390 121 I HA 0.229 4.409 4.170 0.017 0.000 0.283 121 I C -0.924 174.977 176.117 -0.361 0.000 1.016 121 I CA -1.067 60.128 61.300 -0.175 0.000 1.151 121 I CB 0.584 38.421 38.000 -0.272 0.000 1.293 121 I HN 0.264 nan 8.210 nan 0.000 0.458 122 Y N 5.279 125.468 120.300 -0.186 0.000 2.323 122 Y HA 0.387 4.947 4.550 0.017 0.000 0.331 122 Y C -0.106 175.658 175.900 -0.228 0.000 1.092 122 Y CA -0.139 57.858 58.100 -0.172 0.000 1.150 122 Y CB 0.943 39.378 38.460 -0.042 0.000 1.200 122 Y HN 0.350 nan 8.280 nan 0.000 0.472 123 Y N 3.523 123.890 120.300 0.111 0.000 2.354 123 Y HA 0.226 4.787 4.550 0.017 0.000 0.322 123 Y C -1.290 174.646 175.900 0.060 0.000 1.253 123 Y CA -2.187 55.934 58.100 0.036 0.000 1.272 123 Y CB 0.486 38.904 38.460 -0.069 0.000 1.255 123 Y HN 0.505 nan 8.280 nan 0.000 0.500 124 P HA -0.174 nan 4.420 nan 0.000 0.221 124 P C 0.353 177.739 177.300 0.143 0.000 1.145 124 P CA 1.723 64.908 63.100 0.142 0.000 0.795 124 P CB 0.045 31.814 31.700 0.115 0.000 0.775 125 D N -2.557 117.918 120.400 0.126 0.000 2.363 125 D HA 0.084 4.735 4.640 0.017 0.000 0.226 125 D C 1.491 177.920 176.300 0.215 0.000 1.020 125 D CA 0.862 54.947 54.000 0.143 0.000 0.892 125 D CB -0.704 40.086 40.800 -0.017 0.000 0.900 125 D HN 0.211 nan 8.370 nan 0.000 0.531 126 G N -0.975 107.955 108.800 0.216 0.000 2.259 126 G HA2 -0.160 3.810 3.960 0.017 0.000 0.217 126 G HA3 -0.160 3.810 3.960 0.017 0.000 0.217 126 G C 0.706 175.768 174.900 0.269 0.000 1.001 126 G CA -0.123 45.133 45.100 0.261 0.000 0.627 126 G HN 0.775 nan 8.290 nan 0.000 0.501 127 G N 0.027 108.945 108.800 0.197 0.000 2.634 127 G HA2 0.692 4.662 3.960 0.017 0.000 0.255 127 G HA3 0.692 4.662 3.960 0.017 0.000 0.255 127 G C 0.251 175.153 174.900 0.004 0.000 1.205 127 G CA 1.184 46.325 45.100 0.067 0.000 0.884 127 G HN 1.831 nan 8.290 nan 0.000 0.549 128 S N -1.216 114.269 115.700 -0.358 0.000 2.588 128 S HA 0.620 5.101 4.470 0.017 0.000 0.269 128 S C -1.204 173.132 174.600 -0.439 0.000 1.157 128 S CA -0.950 56.961 58.200 -0.482 0.000 0.824 128 S CB 1.402 64.051 63.200 -0.918 0.000 1.126 128 S HN 0.557 nan 8.310 nan 0.000 0.464 129 L N 1.602 122.585 121.223 -0.400 0.000 2.346 129 L HA 0.899 5.250 4.340 0.017 0.000 0.276 129 L C -0.912 175.677 176.870 -0.468 0.000 1.006 129 L CA -0.987 53.639 54.840 -0.356 0.000 0.817 129 L CB 1.809 43.714 42.059 -0.257 0.000 1.272 129 L HN 0.679 nan 8.230 nan 0.000 0.421 130 V N 2.418 121.992 119.914 -0.567 0.000 2.888 130 V HA 1.016 5.146 4.120 0.017 0.000 0.309 130 V C -0.393 175.381 176.094 -0.534 0.000 1.114 130 V CA 0.342 62.190 62.300 -0.753 0.000 0.940 130 V CB 1.938 32.916 31.823 -1.407 0.000 1.021 130 V HN 0.924 nan 8.190 nan 0.000 0.426 131 G N 4.328 112.862 108.800 -0.444 0.000 2.337 131 G HA2 0.252 4.223 3.960 0.017 0.000 0.298 131 G HA3 0.252 4.223 3.960 0.017 0.000 0.298 131 G C -1.493 173.302 174.900 -0.174 0.000 1.335 131 G CA -0.748 44.200 45.100 -0.254 0.000 0.875 131 G HN 0.783 nan 8.290 nan 0.000 0.579 132 E N -0.240 119.900 120.200 -0.101 0.000 2.259 132 E HA 0.457 4.817 4.350 0.017 0.000 0.281 132 E C 0.742 177.303 176.600 -0.065 0.000 1.027 132 E CA -0.650 55.712 56.400 -0.063 0.000 0.838 132 E CB 2.235 31.918 29.700 -0.029 0.000 1.066 132 E HN 0.742 nan 8.360 nan 0.000 0.401 133 V N 0.622 120.504 119.914 -0.053 0.000 3.036 133 V HA 0.271 4.401 4.120 0.017 0.000 0.308 133 V C 0.243 176.319 176.094 -0.030 0.000 1.070 133 V CA -1.033 61.239 62.300 -0.047 0.000 1.056 133 V CB 1.124 32.922 31.823 -0.042 0.000 1.084 133 V HN 0.722 nan 8.190 nan 0.000 0.471 134 N N 0.932 119.616 118.700 -0.027 0.000 2.366 134 N HA 0.161 4.911 4.740 0.017 0.000 0.277 134 N C 0.558 176.060 175.510 -0.014 0.000 1.275 134 N CA -0.083 52.956 53.050 -0.018 0.000 0.964 134 N CB -0.152 38.325 38.487 -0.017 0.000 1.167 134 N HN 0.745 nan 8.380 nan 0.000 0.568 135 E N -1.287 118.907 120.200 -0.011 0.000 2.331 135 E HA -0.139 4.221 4.350 0.017 0.000 0.199 135 E C -0.214 176.381 176.600 -0.009 0.000 1.008 135 E CA 0.990 57.385 56.400 -0.008 0.000 0.843 135 E CB -0.177 29.520 29.700 -0.006 0.000 0.761 135 E HN 0.527 nan 8.360 nan 0.000 0.507 136 D N -0.307 120.086 120.400 -0.011 0.000 2.368 136 D HA 0.073 4.723 4.640 0.017 0.000 0.218 136 D C 0.724 177.016 176.300 -0.014 0.000 1.112 136 D CA 0.339 54.332 54.000 -0.011 0.000 0.834 136 D CB 0.775 41.568 40.800 -0.012 0.000 0.953 136 D HN 0.196 nan 8.370 nan 0.000 0.505 137 G N 2.147 110.938 108.800 -0.016 0.000 2.338 137 G HA2 -0.288 3.683 3.960 0.017 0.000 0.296 137 G HA3 -0.288 3.683 3.960 0.017 0.000 0.296 137 G C -0.223 174.662 174.900 -0.026 0.000 1.040 137 G CA 0.176 45.265 45.100 -0.019 0.000 1.004 137 G HN 0.359 nan 8.290 nan 0.000 0.509 138 E N -0.400 119.783 120.200 -0.029 0.000 2.238 138 E HA 0.450 4.810 4.350 0.017 0.000 0.267 138 E C 0.512 177.086 176.600 -0.044 0.000 0.887 138 E CA -1.260 55.120 56.400 -0.034 0.000 0.769 138 E CB 0.939 30.624 29.700 -0.025 0.000 1.187 138 E HN 0.084 nan 8.360 nan 0.000 0.416 139 M N 2.599 122.165 119.600 -0.056 0.000 3.268 139 M HA 0.104 4.594 4.480 0.017 0.000 0.249 139 M C -0.605 175.673 176.300 -0.037 0.000 1.527 139 M CA 0.633 55.885 55.300 -0.081 0.000 1.645 139 M CB -1.395 31.133 32.600 -0.120 0.000 1.193 139 M HN 0.375 nan 8.290 nan 0.000 0.534 140 T N 0.739 115.275 114.554 -0.031 0.000 2.841 140 T HA 0.824 5.184 4.350 0.017 0.000 0.285 140 T C 0.369 175.060 174.700 -0.015 0.000 0.991 140 T CA -0.621 61.476 62.100 -0.005 0.000 0.966 140 T CB 2.186 71.048 68.868 -0.010 0.000 0.962 140 T HN 0.808 nan 8.240 nan 0.000 0.438 141 G N 1.715 110.513 108.800 -0.003 0.000 2.324 141 G HA2 0.286 4.257 3.960 0.017 0.000 0.293 141 G HA3 0.286 4.257 3.960 0.017 0.000 0.293 141 G C -0.607 174.275 174.900 -0.030 0.000 1.297 141 G CA -0.729 44.358 45.100 -0.023 0.000 0.853 141 G HN 0.515 nan 8.290 nan 0.000 0.535 142 E N -0.513 119.650 120.200 -0.062 0.000 2.474 142 E HA 0.151 4.511 4.350 0.017 0.000 0.195 142 E C 0.595 177.046 176.600 -0.249 0.000 1.039 142 E CA 0.288 56.623 56.400 -0.107 0.000 0.881 142 E CB 0.379 30.035 29.700 -0.073 0.000 0.970 142 E HN 0.303 nan 8.360 nan 0.000 0.486 143 K N 0.989 121.253 120.400 -0.226 0.000 3.045 143 K HA 0.313 4.643 4.320 0.017 0.000 0.211 143 K C -0.393 176.055 176.600 -0.253 0.000 1.141 143 K CA -0.084 56.005 56.287 -0.331 0.000 1.036 143 K CB 0.822 33.344 32.500 0.038 0.000 0.851 143 K HN -0.006 nan 8.250 nan 0.000 0.462 144 I N 0.913 121.271 120.570 -0.353 0.000 2.676 144 I HA 0.533 4.713 4.170 0.017 0.000 0.309 144 I C -0.156 175.590 176.117 -0.618 0.000 0.990 144 I CA -0.950 60.084 61.300 -0.443 0.000 1.168 144 I CB 1.796 39.481 38.000 -0.524 0.000 1.343 144 I HN 0.063 nan 8.210 nan 0.000 0.482 145 A N 3.521 125.906 122.820 -0.725 0.000 2.549 145 A HA 0.579 4.909 4.320 0.017 0.000 0.297 145 A C -1.871 175.393 177.584 -0.532 0.000 1.061 145 A CA -0.417 51.262 52.037 -0.597 0.000 0.690 145 A CB 1.321 19.924 19.000 -0.661 0.000 1.287 145 A HN 0.610 nan 8.150 nan 0.000 0.402 146 Y N 1.842 121.936 120.300 -0.343 0.000 2.341 146 Y HA 0.619 5.179 4.550 0.017 0.000 0.337 146 Y C -0.999 174.808 175.900 -0.155 0.000 1.014 146 Y CA -0.680 57.281 58.100 -0.233 0.000 1.111 146 Y CB 1.588 39.970 38.460 -0.131 0.000 1.194 146 Y HN 0.496 nan 8.280 nan 0.000 0.462 147 V N 7.643 127.007 119.914 -0.916 0.000 2.417 147 V HA 0.254 4.385 4.120 0.017 0.000 0.291 147 V C -0.559 175.085 176.094 -0.750 0.000 1.024 147 V CA -1.001 61.010 62.300 -0.482 0.000 0.861 147 V CB 0.578 32.355 31.823 -0.077 0.000 0.985 147 V HN 0.751 nan 8.190 nan 0.000 0.436 148 Y N 5.248 125.376 120.300 -0.286 0.000 2.335 148 Y HA 0.132 4.693 4.550 0.017 0.000 0.348 148 Y C -1.079 174.822 175.900 0.001 0.000 1.280 148 Y CA -0.930 57.114 58.100 -0.093 0.000 1.504 148 Y CB 0.105 38.542 38.460 -0.038 0.000 1.366 148 Y HN 0.456 nan 8.280 nan 0.000 0.621 149 P HA -0.166 nan 4.420 nan 0.000 0.223 149 P C 0.439 177.925 177.300 0.310 0.000 1.144 149 P CA 1.809 65.082 63.100 0.288 0.000 0.783 149 P CB 0.040 31.947 31.700 0.345 0.000 0.771 150 D N -0.834 119.803 120.400 0.395 0.000 2.349 150 D HA -0.102 4.549 4.640 0.017 0.000 0.224 150 D C 0.361 176.808 176.300 0.246 0.000 1.029 150 D CA 0.132 54.335 54.000 0.338 0.000 0.879 150 D CB -1.004 40.031 40.800 0.392 0.000 0.906 150 D HN 0.149 nan 8.370 nan 0.000 0.528 151 E N -0.904 119.444 120.200 0.246 0.000 2.539 151 E HA -0.319 4.041 4.350 0.017 0.000 0.253 151 E C 0.949 177.667 176.600 0.198 0.000 1.145 151 E CA 0.797 57.324 56.400 0.212 0.000 0.738 151 E CB -0.974 28.832 29.700 0.177 0.000 1.308 151 E HN 0.488 nan 8.360 nan 0.000 0.409 152 R N -0.606 120.030 120.500 0.226 0.000 2.840 152 R HA 0.064 4.414 4.340 0.017 0.000 0.173 152 R C 0.023 176.467 176.300 0.240 0.000 0.791 152 R CA 0.569 56.787 56.100 0.197 0.000 1.069 152 R CB 0.718 31.112 30.300 0.156 0.000 1.537 152 R HN 0.015 nan 8.270 nan 0.000 0.609 153 T N 1.609 116.336 114.554 0.288 0.000 2.851 153 T HA 0.612 4.972 4.350 0.017 0.000 0.298 153 T C -0.451 174.510 174.700 0.435 0.000 0.977 153 T CA 0.104 62.391 62.100 0.312 0.000 1.126 153 T CB 1.476 70.500 68.868 0.260 0.000 0.916 153 T HN 0.390 nan 8.240 nan 0.000 0.529 154 A N 3.106 126.144 122.820 0.364 0.000 2.566 154 A HA 0.791 5.121 4.320 0.017 0.000 0.292 154 A C -1.375 176.355 177.584 0.243 0.000 1.112 154 A CA -0.871 51.341 52.037 0.292 0.000 0.707 154 A CB 1.307 20.419 19.000 0.186 0.000 1.302 154 A HN 0.769 nan 8.150 nan 0.000 0.409 155 L N 1.671 123.014 121.223 0.201 0.000 2.324 155 L HA 0.384 4.734 4.340 0.017 0.000 0.274 155 L C -1.284 175.707 176.870 0.202 0.000 1.012 155 L CA -0.409 54.568 54.840 0.228 0.000 0.859 155 L CB 1.054 43.252 42.059 0.233 0.000 1.224 155 L HN 0.763 nan 8.230 nan 0.000 0.429 156 Y N 2.912 123.191 120.300 -0.035 0.000 2.330 156 Y HA 0.785 5.345 4.550 0.017 0.000 0.336 156 Y C 0.448 176.376 175.900 0.047 0.000 1.036 156 Y CA 0.136 58.146 58.100 -0.149 0.000 1.125 156 Y CB 1.696 39.941 38.460 -0.358 0.000 1.194 156 Y HN 0.640 nan 8.280 nan 0.000 0.469 157 G N 4.749 113.327 108.800 -0.369 0.000 2.513 157 G HA2 0.030 4.000 3.960 0.017 0.000 0.182 157 G HA3 0.030 4.000 3.960 0.017 0.000 0.182 157 G C -1.599 173.264 174.900 -0.062 0.000 1.190 157 G CA -1.131 43.810 45.100 -0.265 0.000 0.987 157 G HN 0.584 nan 8.290 nan 0.000 0.479 158 K N 0.249 120.620 120.400 -0.049 0.000 2.297 158 K HA 0.625 4.956 4.320 0.017 0.000 0.286 158 K C -1.396 175.177 176.600 -0.044 0.000 1.053 158 K CA -0.217 56.060 56.287 -0.018 0.000 0.940 158 K CB 0.219 32.673 32.500 -0.077 0.000 1.019 158 K HN 0.218 nan 8.250 nan 0.000 0.475 159 F N 3.907 123.788 119.950 -0.115 0.000 2.588 159 F HA 0.501 5.038 4.527 0.017 0.000 0.314 159 F C -0.212 175.536 175.800 -0.087 0.000 1.069 159 F CA -0.834 57.109 58.000 -0.096 0.000 0.931 159 F CB 1.597 40.532 39.000 -0.108 0.000 1.260 159 F HN 0.246 nan 8.300 nan 0.000 0.465 160 I N 1.812 122.431 120.570 0.082 0.000 2.468 160 I HA 0.226 4.406 4.170 0.017 0.000 0.284 160 I C -0.704 175.418 176.117 0.008 0.000 1.038 160 I CA -0.544 60.768 61.300 0.021 0.000 1.083 160 I CB 1.579 39.568 38.000 -0.019 0.000 1.223 160 I HN 0.680 nan 8.210 nan 0.000 0.443 161 D N 5.253 125.656 120.400 0.004 0.000 2.723 161 D HA -0.199 4.451 4.640 0.017 0.000 0.236 161 D C 1.078 177.371 176.300 -0.011 0.000 1.138 161 D CA 1.708 55.699 54.000 -0.016 0.000 0.676 161 D CB -0.680 40.101 40.800 -0.031 0.000 1.069 161 D HN 1.115 nan 8.370 nan 0.000 0.430 162 G N -0.508 108.312 108.800 0.034 0.000 2.225 162 G HA2 -0.364 3.607 3.960 0.017 0.000 0.254 162 G HA3 -0.364 3.607 3.960 0.017 0.000 0.254 162 G C 0.140 175.144 174.900 0.174 0.000 0.988 162 G CA 0.424 45.564 45.100 0.067 0.000 0.625 162 G HN 0.692 nan 8.290 nan 0.000 0.527 163 E N 0.405 120.637 120.200 0.054 0.000 2.259 163 E HA 0.554 4.914 4.350 0.017 0.000 0.281 163 E C 0.665 177.173 176.600 -0.152 0.000 1.027 163 E CA -0.772 55.556 56.400 -0.119 0.000 0.838 163 E CB 0.368 29.896 29.700 -0.286 0.000 1.066 163 E HN 0.353 nan 8.360 nan 0.000 0.401 164 M N 6.405 125.789 119.600 -0.361 0.000 2.227 164 M HA 0.061 4.551 4.480 0.017 0.000 0.349 164 M C -0.052 175.978 176.300 -0.450 0.000 1.443 164 M CA -0.199 54.516 55.300 -0.976 0.000 1.110 164 M CB 0.451 32.586 32.600 -0.773 0.000 1.773 164 M HN 0.671 nan 8.290 nan 0.000 0.463 165 I N 2.728 123.012 120.570 -0.477 0.000 2.729 165 I HA 0.149 4.329 4.170 0.017 0.000 0.256 165 I C 0.498 176.517 176.117 -0.163 0.000 1.115 165 I CA 1.080 62.254 61.300 -0.209 0.000 1.446 165 I CB -0.326 37.576 38.000 -0.164 0.000 1.176 165 I HN 0.701 nan 8.210 nan 0.000 0.446 166 E N 0.956 121.020 120.200 -0.227 0.000 2.649 166 E HA 0.440 4.800 4.350 0.017 0.000 0.310 166 E C -0.663 175.865 176.600 -0.120 0.000 1.036 166 E CA -0.214 56.113 56.400 -0.122 0.000 0.772 166 E CB 1.077 30.723 29.700 -0.090 0.000 1.513 166 E HN 0.225 nan 8.360 nan 0.000 0.384 167 G N 3.350 112.112 108.800 -0.064 0.000 2.356 167 G HA2 0.425 4.395 3.960 0.017 0.000 0.322 167 G HA3 0.425 4.395 3.960 0.017 0.000 0.322 167 G C -0.649 174.375 174.900 0.207 0.000 1.125 167 G CA -0.508 44.632 45.100 0.067 0.000 0.885 167 G HN 0.254 nan 8.290 nan 0.000 0.467 168 K N 1.269 121.791 120.400 0.203 0.000 2.207 168 K HA 0.325 4.655 4.320 0.017 0.000 0.255 168 K C -0.632 176.137 176.600 0.281 0.000 0.941 168 K CA -0.947 55.480 56.287 0.233 0.000 0.825 168 K CB 2.568 35.164 32.500 0.160 0.000 1.119 168 K HN 0.345 nan 8.250 nan 0.000 0.430 169 L N 2.416 123.837 121.223 0.330 0.000 2.540 169 L HA 0.140 4.490 4.340 0.017 0.000 0.276 169 L C -0.534 176.455 176.870 0.198 0.000 1.212 169 L CA 1.043 56.050 54.840 0.280 0.000 0.893 169 L CB 0.100 42.333 42.059 0.290 0.000 1.138 169 L HN 0.841 nan 8.230 nan 0.000 0.491 170 A N 3.120 126.048 122.820 0.180 0.000 2.583 170 A HA 0.852 5.183 4.320 0.017 0.000 0.289 170 A C -0.802 176.891 177.584 0.181 0.000 1.151 170 A CA -0.528 51.597 52.037 0.147 0.000 0.695 170 A CB 1.411 20.465 19.000 0.090 0.000 1.290 170 A HN 0.563 nan 8.150 nan 0.000 0.419 171 T N 1.163 115.822 114.554 0.176 0.000 2.841 171 T HA 0.464 4.824 4.350 0.017 0.000 0.285 171 T C -0.863 173.949 174.700 0.186 0.000 0.991 171 T CA -0.271 61.934 62.100 0.176 0.000 0.966 171 T CB 1.138 70.066 68.868 0.100 0.000 0.962 171 T HN 0.777 nan 8.240 nan 0.000 0.438 172 L N 5.250 126.592 121.223 0.198 0.000 2.433 172 L HA 0.258 4.608 4.340 0.017 0.000 0.284 172 L C 1.191 178.027 176.870 -0.057 0.000 1.120 172 L CA 0.061 54.871 54.840 -0.050 0.000 0.879 172 L CB -0.130 41.947 42.059 0.031 0.000 1.232 172 L HN 0.627 nan 8.230 nan 0.000 0.454 173 M N 1.968 121.503 119.600 -0.109 0.000 2.156 173 M HA 0.068 4.559 4.480 0.017 0.000 0.264 173 M C 0.823 177.135 176.300 0.020 0.000 1.067 173 M CA 1.043 56.343 55.300 -0.001 0.000 1.131 173 M CB -1.360 31.289 32.600 0.082 0.000 1.368 173 M HN 0.815 nan 8.290 nan 0.000 0.416 174 S N -1.861 113.837 115.700 -0.003 0.000 2.636 174 S HA 0.564 5.044 4.470 0.017 0.000 0.266 174 S C -0.770 173.824 174.600 -0.010 0.000 1.147 174 S CA -0.974 57.229 58.200 0.005 0.000 0.815 174 S CB 2.203 65.416 63.200 0.023 0.000 1.119 174 S HN 0.118 nan 8.310 nan 0.000 0.470 175 T N 1.105 115.662 114.554 0.004 0.000 2.971 175 T HA 0.614 4.974 4.350 0.017 0.000 0.304 175 T C -1.580 173.131 174.700 0.018 0.000 1.038 175 T CA -0.507 61.614 62.100 0.035 0.000 1.007 175 T CB 1.672 70.577 68.868 0.062 0.000 1.055 175 T HN 0.758 nan 8.240 nan 0.000 0.451 176 E N 2.320 122.540 120.200 0.033 0.000 2.182 176 E HA 0.307 4.667 4.350 0.017 0.000 0.258 176 E C -0.508 176.112 176.600 0.034 0.000 0.879 176 E CA -0.516 55.894 56.400 0.016 0.000 0.754 176 E CB 0.484 30.185 29.700 0.002 0.000 1.162 176 E HN 0.729 nan 8.360 nan 0.000 0.419 177 E N 2.910 123.121 120.200 0.019 0.000 2.297 177 E HA -0.307 4.053 4.350 0.017 0.000 0.228 177 E C 0.620 177.262 176.600 0.070 0.000 1.213 177 E CA 0.462 56.878 56.400 0.026 0.000 0.712 177 E CB -1.578 28.137 29.700 0.025 0.000 1.202 177 E HN 1.092 nan 8.360 nan 0.000 0.376 178 G N 0.197 109.052 108.800 0.091 0.000 2.205 178 G HA2 -0.389 3.581 3.960 0.017 0.000 0.261 178 G HA3 -0.389 3.581 3.960 0.017 0.000 0.261 178 G C 0.247 175.404 174.900 0.429 0.000 0.980 178 G CA 0.485 45.739 45.100 0.257 0.000 0.632 178 G HN 0.306 nan 8.290 nan 0.000 0.533 179 R N 1.838 122.472 120.500 0.225 0.000 2.196 179 R HA 0.399 4.749 4.340 0.017 0.000 0.340 179 R C -2.328 174.052 176.300 0.132 0.000 1.043 179 R CA -1.440 54.756 56.100 0.161 0.000 0.883 179 R CB 1.384 31.737 30.300 0.089 0.000 1.078 179 R HN 0.256 nan 8.270 nan 0.000 0.462 180 P HA 0.051 nan 4.420 nan 0.000 0.277 180 P C -1.190 175.967 177.300 -0.240 0.000 1.240 180 P CA -0.342 62.682 63.100 -0.127 0.000 0.798 180 P CB 1.091 32.582 31.700 -0.349 0.000 0.979 181 H N 1.856 120.654 119.070 -0.453 0.000 2.708 181 H HA 0.548 5.114 4.556 0.017 0.000 0.320 181 H C -1.428 173.612 175.328 -0.480 0.000 0.991 181 H CA -0.561 55.286 56.048 -0.335 0.000 1.243 181 H CB -0.161 29.503 29.762 -0.164 0.000 1.446 181 H HN 0.123 nan 8.280 nan 0.000 0.502 182 F N 2.699 122.271 119.950 -0.630 0.000 2.458 182 F HA 0.348 4.885 4.527 0.017 0.000 0.330 182 F C 0.078 175.477 175.800 -0.669 0.000 1.082 182 F CA -0.807 56.828 58.000 -0.609 0.000 0.995 182 F CB 1.730 40.309 39.000 -0.701 0.000 1.170 182 F HN 0.569 nan 8.300 nan 0.000 0.478 183 E N 2.387 122.467 120.200 -0.200 0.000 2.246 183 E HA 0.498 4.859 4.350 0.017 0.000 0.266 183 E C -1.551 175.043 176.600 -0.011 0.000 0.880 183 E CA -0.842 55.482 56.400 -0.127 0.000 0.762 183 E CB 1.752 31.397 29.700 -0.091 0.000 1.180 183 E HN 0.533 nan 8.360 nan 0.000 0.416 184 L N 2.830 124.066 121.223 0.022 0.000 2.485 184 L HA 0.139 4.490 4.340 0.017 0.000 0.275 184 L C 0.674 177.588 176.870 0.072 0.000 1.207 184 L CA -0.107 54.777 54.840 0.072 0.000 0.855 184 L CB 0.256 42.371 42.059 0.094 0.000 1.114 184 L HN 0.555 nan 8.230 nan 0.000 0.485 185 M N 2.646 122.301 119.600 0.091 0.000 2.288 185 M HA 0.333 4.823 4.480 0.017 0.000 0.334 185 M C -2.029 174.317 176.300 0.076 0.000 1.150 185 M CA -1.931 53.419 55.300 0.084 0.000 1.118 185 M CB 0.350 33.011 32.600 0.101 0.000 1.501 185 M HN 0.236 nan 8.290 nan 0.000 0.462 186 P HA 0.427 nan 4.420 nan 0.000 0.267 186 P C -0.170 177.162 177.300 0.054 0.000 1.205 186 P CA 0.325 63.456 63.100 0.052 0.000 0.765 186 P CB 0.441 32.166 31.700 0.042 0.000 0.828 187 G N 0.665 109.493 108.800 0.046 0.000 2.351 187 G HA2 0.296 4.266 3.960 0.017 0.000 0.353 187 G HA3 0.296 4.266 3.960 0.017 0.000 0.353 187 G C -0.335 174.584 174.900 0.031 0.000 1.358 187 G CA -0.149 44.975 45.100 0.039 0.000 0.995 187 G HN 0.478 nan 8.290 nan 0.000 0.611 188 N N -1.007 117.699 118.700 0.010 0.000 2.194 188 N HA 0.542 5.292 4.740 0.017 0.000 0.231 188 N C 0.560 176.041 175.510 -0.047 0.000 1.247 188 N CA 0.864 53.909 53.050 -0.007 0.000 0.884 188 N CB 0.994 39.475 38.487 -0.010 0.000 1.146 188 N HN 0.921 nan 8.380 nan 0.000 0.516 189 S N 1.130 116.790 115.700 -0.067 0.000 2.481 189 S HA 0.472 4.952 4.470 0.017 0.000 0.276 189 S C 0.489 174.899 174.600 -0.316 0.000 1.247 189 S CA -0.234 57.842 58.200 -0.206 0.000 1.053 189 S CB 0.626 63.703 63.200 -0.205 0.000 0.925 189 S HN 0.787 nan 8.310 nan 0.000 0.491 190 V N 2.291 121.975 119.914 -0.382 0.000 2.815 190 V HA 0.790 4.920 4.120 0.017 0.000 0.314 190 V C -1.431 174.372 176.094 -0.486 0.000 1.064 190 V CA -0.909 61.222 62.300 -0.283 0.000 0.952 190 V CB 0.957 32.724 31.823 -0.094 0.000 1.020 190 V HN 0.715 nan 8.190 nan 0.000 0.439 191 Y N 2.361 122.667 120.300 0.011 0.000 2.570 191 Y HA 0.849 5.409 4.550 0.017 0.000 0.345 191 Y C 0.234 176.107 175.900 -0.045 0.000 1.014 191 Y CA -0.659 57.412 58.100 -0.049 0.000 1.063 191 Y CB 1.945 40.357 38.460 -0.080 0.000 1.272 191 Y HN 1.018 nan 8.280 nan 0.000 0.477 192 H N -0.384 118.694 119.070 0.013 0.000 3.016 192 H HA 0.335 4.901 4.556 0.017 0.000 0.362 192 H C -1.551 173.756 175.328 -0.035 0.000 1.233 192 H CA -1.235 54.776 56.048 -0.061 0.000 1.124 192 H CB 1.246 30.967 29.762 -0.069 0.000 1.850 192 H HN 0.642 nan 8.280 nan 0.000 0.549 193 F N 1.879 121.775 119.950 -0.090 0.000 2.612 193 F HA 0.112 4.649 4.527 0.017 0.000 0.389 193 F C 0.051 175.817 175.800 -0.056 0.000 1.055 193 F CA 0.649 58.582 58.000 -0.110 0.000 1.232 193 F CB 0.293 39.252 39.000 -0.069 0.000 1.044 193 F HN 0.698 nan 8.300 nan 0.000 0.560 194 D N 4.943 124.957 120.400 -0.644 0.000 3.100 194 D HA 0.060 4.710 4.640 0.017 0.000 0.350 194 D C -0.483 175.525 176.300 -0.487 0.000 1.310 194 D CA -0.400 53.322 54.000 -0.463 0.000 0.741 194 D CB -0.075 40.476 40.800 -0.414 0.000 1.248 194 D HN 0.529 nan 8.370 nan 0.000 0.527 195 K N 0.721 120.623 120.400 -0.831 0.000 2.511 195 K HA 0.094 4.424 4.320 0.017 0.000 0.280 195 K C 0.491 176.951 176.600 -0.233 0.000 1.008 195 K CA 0.042 56.032 56.287 -0.495 0.000 1.050 195 K CB 0.443 32.645 32.500 -0.496 0.000 0.889 195 K HN 0.289 nan 8.250 nan 0.000 0.484 196 S N 2.360 117.975 115.700 -0.142 0.000 2.600 196 S HA 0.241 4.721 4.470 0.017 0.000 0.265 196 S C 0.280 174.822 174.600 -0.096 0.000 1.325 196 S CA -0.257 57.874 58.200 -0.116 0.000 1.002 196 S CB 1.267 64.390 63.200 -0.128 0.000 0.921 196 S HN 0.748 nan 8.310 nan 0.000 0.554 197 T N -2.331 112.171 114.554 -0.086 0.000 2.724 197 T HA 0.503 4.863 4.350 0.017 0.000 0.274 197 T C 1.274 175.933 174.700 -0.069 0.000 0.984 197 T CA -0.128 61.934 62.100 -0.064 0.000 1.024 197 T CB 0.598 69.438 68.868 -0.047 0.000 1.320 197 T HN 0.899 nan 8.240 nan 0.000 0.555 198 S N 0.200 115.867 115.700 -0.055 0.000 2.447 198 S HA -0.057 4.423 4.470 0.017 0.000 0.233 198 S C 1.835 176.407 174.600 -0.046 0.000 1.006 198 S CA 1.175 59.341 58.200 -0.055 0.000 0.957 198 S CB -0.843 62.330 63.200 -0.046 0.000 0.773 198 S HN 1.005 nan 8.310 nan 0.000 0.507 199 S N -1.375 114.303 115.700 -0.037 0.000 2.549 199 S HA 0.316 4.797 4.470 0.017 0.000 0.225 199 S C 0.372 174.965 174.600 -0.013 0.000 1.039 199 S CA -0.121 58.070 58.200 -0.015 0.000 0.942 199 S CB -0.286 62.910 63.200 -0.006 0.000 0.881 199 S HN 0.518 nan 8.310 nan 0.000 0.503 200 C N 1.653 120.924 119.300 -0.048 0.000 2.298 200 C HA 0.643 5.113 4.460 0.017 0.000 0.323 200 C C 1.428 176.327 174.990 -0.151 0.000 1.284 200 C CA -0.993 57.981 59.018 -0.072 0.000 1.577 200 C CB -0.411 27.299 27.740 -0.050 0.000 2.249 200 C HN 0.715 nan 8.230 nan 0.000 0.497 201 I N 3.887 124.290 120.570 -0.279 0.000 2.852 201 I HA 0.165 4.345 4.170 0.017 0.000 0.264 201 I C 0.722 176.698 176.117 -0.236 0.000 1.179 201 I CA 0.938 61.996 61.300 -0.404 0.000 1.480 201 I CB 0.205 37.668 38.000 -0.894 0.000 1.111 201 I HN 0.703 nan 8.210 nan 0.000 0.441 202 S N -1.997 113.609 115.700 -0.156 0.000 2.580 202 S HA 0.169 4.649 4.470 0.017 0.000 0.281 202 S C 0.353 174.948 174.600 -0.008 0.000 1.129 202 S CA -0.356 57.832 58.200 -0.019 0.000 0.862 202 S CB 1.286 64.561 63.200 0.124 0.000 1.090 202 S HN 0.095 nan 8.310 nan 0.000 0.451 203 T N 2.425 116.985 114.554 0.010 0.000 3.023 203 T HA 0.170 4.530 4.350 0.017 0.000 0.266 203 T C 0.636 175.368 174.700 0.052 0.000 1.093 203 T CA 0.875 63.000 62.100 0.042 0.000 1.129 203 T CB -0.503 68.426 68.868 0.100 0.000 0.899 203 T HN 0.586 nan 8.240 nan 0.000 0.491 204 N N 0.218 118.946 118.700 0.046 0.000 2.725 204 N HA 0.433 5.183 4.740 0.017 0.000 0.248 204 N C 0.868 176.418 175.510 0.067 0.000 1.402 204 N CA -0.174 52.907 53.050 0.050 0.000 0.766 204 N CB 0.451 38.955 38.487 0.029 0.000 1.223 204 N HN 0.085 nan 8.380 nan 0.000 0.515 205 A N 1.904 124.784 122.820 0.100 0.000 2.076 205 A HA -0.057 4.273 4.320 0.017 0.000 0.220 205 A C 1.406 179.011 177.584 0.035 0.000 1.160 205 A CA 0.939 53.068 52.037 0.155 0.000 0.653 205 A CB -0.185 18.974 19.000 0.266 0.000 0.801 205 A HN 0.639 nan 8.150 nan 0.000 0.455 206 L N -0.845 120.405 121.223 0.045 0.000 2.628 206 L HA 0.256 4.606 4.340 0.017 0.000 0.229 206 L C 0.089 176.967 176.870 0.013 0.000 1.137 206 L CA -0.357 54.495 54.840 0.020 0.000 0.909 206 L CB 0.174 42.260 42.059 0.045 0.000 1.137 206 L HN 0.306 nan 8.230 nan 0.000 0.470 207 L N 3.174 124.409 121.223 0.021 0.000 2.259 207 L HA 0.483 4.834 4.340 0.017 0.000 0.288 207 L C -2.156 174.770 176.870 0.094 0.000 1.051 207 L CA -1.964 52.906 54.840 0.050 0.000 0.824 207 L CB 0.420 42.499 42.059 0.033 0.000 1.206 207 L HN -0.200 nan 8.230 nan 0.000 0.429 208 P HA 0.053 nan 4.420 nan 0.000 0.274 208 P C -0.989 176.447 177.300 0.225 0.000 1.256 208 P CA -0.369 62.805 63.100 0.122 0.000 0.795 208 P CB 0.755 32.507 31.700 0.087 0.000 1.038 209 D N 1.224 121.766 120.400 0.237 0.000 2.277 209 D HA 0.083 4.733 4.640 0.017 0.000 0.249 209 D C -1.338 175.073 176.300 0.186 0.000 1.134 209 D CA -2.150 52.013 54.000 0.271 0.000 0.863 209 D CB 1.319 42.419 40.800 0.500 0.000 1.143 209 D HN 0.144 nan 8.370 nan 0.000 0.458 210 P HA -0.191 nan 4.420 nan 0.000 0.218 210 P C 1.356 178.639 177.300 -0.027 0.000 1.149 210 P CA 0.938 64.066 63.100 0.047 0.000 0.817 210 P CB 0.054 31.776 31.700 0.037 0.000 0.785 211 Y N 1.513 121.636 120.300 -0.294 0.000 2.184 211 Y HA -0.094 4.467 4.550 0.017 0.000 0.290 211 Y C 2.731 178.555 175.900 -0.128 0.000 1.129 211 Y CA 1.806 59.685 58.100 -0.368 0.000 1.144 211 Y CB -0.539 37.402 38.460 -0.865 0.000 0.995 211 Y HN -0.103 nan 8.280 nan 0.000 0.513 212 E N -0.757 119.520 120.200 0.129 0.000 2.110 212 E HA -0.227 4.133 4.350 0.017 0.000 0.193 212 E C 2.352 178.924 176.600 -0.046 0.000 0.988 212 E CA 1.232 57.633 56.400 0.001 0.000 0.804 212 E CB -0.348 29.434 29.700 0.138 0.000 0.745 212 E HN 0.419 nan 8.360 nan 0.000 0.458 213 S N 0.049 115.753 115.700 0.007 0.000 2.419 213 S HA -0.168 4.312 4.470 0.017 0.000 0.235 213 S C 1.468 176.050 174.600 -0.029 0.000 1.019 213 S CA 1.380 59.585 58.200 0.009 0.000 0.982 213 S CB -0.191 63.032 63.200 0.040 0.000 0.789 213 S HN 0.330 nan 8.310 nan 0.000 0.490 214 E N -0.564 119.581 120.200 -0.091 0.000 2.489 214 E HA 0.138 4.498 4.350 0.017 0.000 0.193 214 E C 1.950 178.472 176.600 -0.130 0.000 1.057 214 E CA 0.084 56.420 56.400 -0.105 0.000 0.866 214 E CB 0.258 29.879 29.700 -0.130 0.000 0.916 214 E HN 0.426 nan 8.360 nan 0.000 0.500 215 R N -0.149 120.258 120.500 -0.155 0.000 2.369 215 R HA 0.133 4.483 4.340 0.017 0.000 0.210 215 R C 0.331 176.607 176.300 -0.039 0.000 0.881 215 R CA 0.196 56.211 56.100 -0.140 0.000 1.031 215 R CB 1.372 31.503 30.300 -0.280 0.000 1.184 215 R HN -0.020 nan 8.270 nan 0.000 0.581 216 V N -1.963 117.949 119.914 -0.003 0.000 3.130 216 V HA 0.689 4.819 4.120 0.017 0.000 0.310 216 V C -1.403 174.793 176.094 0.169 0.000 1.158 216 V CA -1.285 61.044 62.300 0.049 0.000 1.029 216 V CB 1.775 33.565 31.823 -0.056 0.000 1.057 216 V HN 0.221 nan 8.190 nan 0.000 0.436 217 Y N -0.123 120.195 120.300 0.029 0.000 2.597 217 Y HA 0.904 5.465 4.550 0.017 0.000 0.340 217 Y C -1.287 174.669 175.900 0.093 0.000 1.097 217 Y CA -1.452 56.668 58.100 0.032 0.000 1.037 217 Y CB 1.610 40.075 38.460 0.008 0.000 1.305 217 Y HN 0.546 nan 8.280 nan 0.000 0.463 218 V N 2.385 122.387 119.914 0.148 0.000 2.472 218 V HA 0.932 5.062 4.120 0.017 0.000 0.290 218 V C 0.030 176.202 176.094 0.131 0.000 1.037 218 V CA 0.183 62.536 62.300 0.088 0.000 0.908 218 V CB 0.611 32.466 31.823 0.053 0.000 0.985 218 V HN 1.186 nan 8.190 nan 0.000 0.454 219 A N 3.134 126.016 122.820 0.103 0.000 2.557 219 A HA 0.656 4.986 4.320 0.017 0.000 0.292 219 A C -0.633 176.999 177.584 0.081 0.000 1.139 219 A CA -0.695 51.344 52.037 0.003 0.000 0.665 219 A CB 1.002 19.839 19.000 -0.272 0.000 1.285 219 A HN 0.764 nan 8.150 nan 0.000 0.433 220 E N 0.791 121.001 120.200 0.016 0.000 2.415 220 E HA 0.309 4.669 4.350 0.017 0.000 0.263 220 E C 0.349 177.057 176.600 0.180 0.000 0.995 220 E CA 0.208 56.648 56.400 0.066 0.000 0.915 220 E CB 0.485 30.198 29.700 0.022 0.000 0.951 220 E HN 0.652 nan 8.360 nan 0.000 0.449 221 S N 3.451 119.256 115.700 0.176 0.000 2.573 221 S HA 0.033 4.514 4.470 0.017 0.000 0.277 221 S C 1.194 175.891 174.600 0.162 0.000 1.346 221 S CA -0.398 57.916 58.200 0.189 0.000 1.034 221 S CB 0.466 63.672 63.200 0.010 0.000 0.879 221 S HN 0.626 nan 8.310 nan 0.000 0.528 222 L N 3.138 124.461 121.223 0.165 0.000 2.418 222 L HA 0.240 4.590 4.340 0.017 0.000 0.218 222 L C 0.391 177.279 176.870 0.030 0.000 1.125 222 L CA 0.279 55.181 54.840 0.104 0.000 0.835 222 L CB -0.218 41.909 42.059 0.113 0.000 0.953 222 L HN 0.588 nan 8.230 nan 0.000 0.454 223 I N 0.106 120.670 120.570 -0.010 0.000 2.452 223 I HA -0.041 4.139 4.170 0.017 0.000 0.287 223 I C 0.995 177.099 176.117 -0.021 0.000 1.079 223 I CA 0.073 61.354 61.300 -0.033 0.000 1.387 223 I CB 1.077 39.027 38.000 -0.083 0.000 1.404 223 I HN -0.032 nan 8.210 nan 0.000 0.522 224 S N 4.420 120.117 115.700 -0.005 0.000 2.544 224 S HA -0.029 4.451 4.470 0.017 0.000 0.290 224 S C 0.959 175.551 174.600 -0.012 0.000 1.276 224 S CA 0.192 58.393 58.200 0.001 0.000 1.075 224 S CB -0.004 63.204 63.200 0.014 0.000 0.849 224 S HN 0.807 nan 8.310 nan 0.000 0.494 225 S N 2.158 117.850 115.700 -0.013 0.000 3.561 225 S HA -0.229 4.251 4.470 0.017 0.000 0.318 225 S C 0.713 175.269 174.600 -0.073 0.000 1.181 225 S CA 0.711 58.897 58.200 -0.024 0.000 0.916 225 S CB -1.814 61.384 63.200 -0.003 0.000 0.966 225 S HN 1.149 nan 8.310 nan 0.000 0.550 226 A N -0.042 122.723 122.820 -0.092 0.000 2.348 226 A HA 0.610 4.940 4.320 0.017 0.000 0.224 226 A C 1.663 179.172 177.584 -0.124 0.000 1.227 226 A CA 1.002 52.938 52.037 -0.169 0.000 0.885 226 A CB -0.432 18.460 19.000 -0.181 0.000 0.933 226 A HN 2.040 nan 8.150 nan 0.000 0.506 227 G N 0.087 108.849 108.800 -0.063 0.000 2.527 227 G HA2 -0.252 3.719 3.960 0.017 0.000 0.268 227 G HA3 -0.252 3.719 3.960 0.017 0.000 0.268 227 G C -0.169 174.728 174.900 -0.004 0.000 1.175 227 G CA 0.192 45.275 45.100 -0.029 0.000 0.962 227 G HN 0.558 nan 8.290 nan 0.000 0.560 228 E N 0.593 120.795 120.200 0.003 0.000 2.318 228 E HA 0.532 4.893 4.350 0.017 0.000 0.265 228 E C 0.531 177.137 176.600 0.011 0.000 1.069 228 E CA 0.061 56.481 56.400 0.033 0.000 0.893 228 E CB 1.314 31.034 29.700 0.033 0.000 1.076 228 E HN 0.916 nan 8.360 nan 0.000 0.414 229 G N 0.507 109.349 108.800 0.070 0.000 2.733 229 G HA2 0.513 4.483 3.960 0.017 0.000 0.288 229 G HA3 0.513 4.483 3.960 0.017 0.000 0.288 229 G C -1.793 173.052 174.900 -0.090 0.000 1.373 229 G CA -0.649 44.410 45.100 -0.068 0.000 0.895 229 G HN 0.288 nan 8.290 nan 0.000 0.479 230 L N -0.037 120.987 121.223 -0.332 0.000 2.307 230 L HA 0.822 5.172 4.340 0.017 0.000 0.284 230 L C -1.461 175.062 176.870 -0.578 0.000 1.023 230 L CA -0.760 53.901 54.840 -0.297 0.000 0.810 230 L CB 0.902 42.817 42.059 -0.240 0.000 1.231 230 L HN 0.333 nan 8.230 nan 0.000 0.423 231 F N 2.115 121.764 119.950 -0.502 0.000 2.546 231 F HA 0.513 5.047 4.527 0.011 0.000 0.320 231 F C 0.489 176.038 175.800 -0.418 0.000 1.076 231 F CA -0.593 57.060 58.000 -0.577 0.000 0.928 231 F CB 2.115 40.492 39.000 -1.040 0.000 1.189 231 F HN 0.412 nan 8.300 nan 0.000 0.465 232 S N 1.086 116.775 115.700 -0.019 0.000 2.565 232 S HA 0.248 4.728 4.470 0.017 0.000 0.274 232 S C 0.783 175.522 174.600 0.231 0.000 1.309 232 S CA -0.414 57.820 58.200 0.057 0.000 1.043 232 S CB 0.726 63.938 63.200 0.019 0.000 0.939 232 S HN 0.732 nan 8.310 nan 0.000 0.504 233 K N 1.827 122.346 120.400 0.199 0.000 2.379 233 K HA 0.171 4.501 4.320 0.017 0.000 0.194 233 K C 0.158 176.803 176.600 0.075 0.000 1.031 233 K CA 0.289 56.686 56.287 0.182 0.000 1.037 233 K CB 0.425 32.987 32.500 0.103 0.000 0.824 233 K HN 0.609 nan 8.250 nan 0.000 0.516 234 V N -3.421 116.521 119.914 0.047 0.000 3.159 234 V HA 0.710 4.841 4.120 0.017 0.000 0.308 234 V C -1.135 174.968 176.094 0.016 0.000 1.190 234 V CA -1.562 60.749 62.300 0.018 0.000 1.037 234 V CB 1.635 33.451 31.823 -0.011 0.000 1.060 234 V HN -0.080 nan 8.190 nan 0.000 0.437 235 A N 2.076 124.904 122.820 0.013 0.000 2.309 235 A HA 0.820 5.151 4.320 0.017 0.000 0.290 235 A C -0.027 177.561 177.584 0.008 0.000 1.206 235 A CA 0.127 52.171 52.037 0.012 0.000 0.850 235 A CB 0.205 19.213 19.000 0.012 0.000 1.118 235 A HN 2.209 nan 8.150 nan 0.000 0.523 236 V N 0.457 120.375 119.914 0.007 0.000 3.130 236 V HA 0.981 5.111 4.120 0.017 0.000 0.310 236 V C 0.447 176.550 176.094 0.014 0.000 1.158 236 V CA -0.195 62.112 62.300 0.011 0.000 1.029 236 V CB 1.238 33.066 31.823 0.009 0.000 1.057 236 V HN 1.166 nan 8.190 nan 0.000 0.436 237 G N 0.390 109.204 108.800 0.023 0.000 2.532 237 G HA2 0.689 4.659 3.960 0.017 0.000 0.291 237 G HA3 0.689 4.659 3.960 0.017 0.000 0.291 237 G C -2.874 172.042 174.900 0.026 0.000 1.349 237 G CA -1.742 43.371 45.100 0.023 0.000 1.038 237 G HN 0.704 nan 8.290 nan 0.000 0.518 238 P HA 0.088 nan 4.420 nan 0.000 0.269 238 P C -0.281 177.046 177.300 0.044 0.000 1.215 238 P CA -0.056 63.061 63.100 0.028 0.000 0.780 238 P CB 0.324 32.038 31.700 0.025 0.000 0.898 239 N N -1.863 116.865 118.700 0.048 0.000 2.725 239 N HA -0.127 4.623 4.740 0.017 0.000 0.249 239 N C -0.799 174.769 175.510 0.097 0.000 1.103 239 N CA 1.092 54.184 53.050 0.071 0.000 0.707 239 N CB -2.223 36.308 38.487 0.073 0.000 1.043 239 N HN 0.379 nan 8.380 nan 0.000 0.553 240 T N 0.523 115.128 114.554 0.085 0.000 2.767 240 T HA 0.395 4.755 4.350 0.017 0.000 0.288 240 T C 0.818 175.591 174.700 0.121 0.000 0.963 240 T CA -0.495 61.672 62.100 0.113 0.000 1.019 240 T CB 2.177 71.092 68.868 0.078 0.000 0.923 240 T HN -0.065 nan 8.240 nan 0.000 0.468 241 V N 5.699 125.731 119.914 0.197 0.000 2.521 241 V HA 0.083 4.213 4.120 0.017 0.000 0.286 241 V C 0.832 177.010 176.094 0.138 0.000 1.034 241 V CA 0.212 62.615 62.300 0.171 0.000 1.045 241 V CB 0.663 32.634 31.823 0.245 0.000 0.974 241 V HN 0.887 nan 8.190 nan 0.000 0.480 242 M N 2.614 122.197 119.600 -0.028 0.000 2.564 242 M HA 0.245 4.735 4.480 0.017 0.000 0.254 242 M C 0.652 176.809 176.300 -0.238 0.000 1.299 242 M CA 0.620 55.855 55.300 -0.109 0.000 1.143 242 M CB 0.621 33.163 32.600 -0.096 0.000 1.427 242 M HN 0.657 nan 8.290 nan 0.000 0.538 243 S N -0.644 114.851 115.700 -0.341 0.000 2.596 243 S HA 0.734 5.214 4.470 0.017 0.000 0.270 243 S C -1.850 172.418 174.600 -0.552 0.000 1.155 243 S CA -0.613 57.339 58.200 -0.413 0.000 0.827 243 S CB 1.257 64.351 63.200 -0.177 0.000 1.130 243 S HN 0.095 nan 8.310 nan 0.000 0.467 244 F N 1.798 121.771 119.950 0.038 0.000 2.480 244 F HA 0.466 5.004 4.527 0.018 0.000 0.329 244 F C -0.586 175.214 175.800 -0.001 0.000 1.091 244 F CA -0.728 57.276 58.000 0.008 0.000 0.972 244 F CB 1.453 40.454 39.000 0.002 0.000 1.150 244 F HN 0.623 nan 8.300 nan 0.000 0.467 245 Y N 3.124 123.502 120.300 0.129 0.000 2.944 245 Y HA 0.279 4.839 4.550 0.016 0.000 0.335 245 Y C -0.283 175.555 175.900 -0.103 0.000 1.075 245 Y CA -0.774 57.343 58.100 0.028 0.000 1.240 245 Y CB 0.083 38.548 38.460 0.008 0.000 1.167 245 Y HN 0.645 nan 8.280 nan 0.000 0.555 246 N N 2.180 120.802 118.700 -0.130 0.000 2.482 246 N HA 0.800 5.550 4.740 0.017 0.000 0.279 246 N C -0.339 175.040 175.510 -0.217 0.000 1.182 246 N CA 0.291 53.147 53.050 -0.323 0.000 0.969 246 N CB 1.667 39.549 38.487 -1.010 0.000 1.201 246 N HN 0.687 nan 8.380 nan 0.000 0.523 247 G N -0.878 107.780 108.800 -0.237 0.000 2.320 247 G HA2 0.316 4.287 3.960 0.017 0.000 0.296 247 G HA3 0.316 4.287 3.960 0.017 0.000 0.296 247 G C -1.107 173.657 174.900 -0.226 0.000 1.306 247 G CA -0.277 44.653 45.100 -0.282 0.000 0.836 247 G HN 0.798 nan 8.290 nan 0.000 0.517 248 V N -1.659 118.123 119.914 -0.220 0.000 3.051 248 V HA 0.735 4.865 4.120 0.017 0.000 0.306 248 V C 0.179 176.198 176.094 -0.126 0.000 1.083 248 V CA -0.659 61.545 62.300 -0.160 0.000 1.104 248 V CB 0.889 32.635 31.823 -0.130 0.000 1.027 248 V HN 0.742 nan 8.190 nan 0.000 0.483 249 R N 3.815 124.251 120.500 -0.107 0.000 2.265 249 R HA 0.755 5.105 4.340 0.017 0.000 0.328 249 R C -0.235 176.005 176.300 -0.101 0.000 0.969 249 R CA -0.323 55.715 56.100 -0.103 0.000 0.832 249 R CB 1.243 31.494 30.300 -0.082 0.000 1.139 249 R HN 0.925 nan 8.270 nan 0.000 0.457 250 I N -1.956 118.538 120.570 -0.126 0.000 3.206 250 I HA 0.616 4.797 4.170 0.017 0.000 0.313 250 I C 0.156 176.176 176.117 -0.161 0.000 1.103 250 I CA -1.121 60.106 61.300 -0.121 0.000 0.985 250 I CB 2.298 40.230 38.000 -0.113 0.000 1.240 250 I HN 0.422 nan 8.210 nan 0.000 0.464 251 T N -1.941 112.535 114.554 -0.130 0.000 2.899 251 T HA 0.302 4.662 4.350 0.017 0.000 0.284 251 T C 0.918 175.522 174.700 -0.160 0.000 1.004 251 T CA -0.260 61.763 62.100 -0.129 0.000 1.043 251 T CB 0.749 69.587 68.868 -0.050 0.000 1.013 251 T HN 0.621 nan 8.240 nan 0.000 0.518 252 H N 0.114 119.145 119.070 -0.065 0.000 2.387 252 H HA -0.089 4.477 4.556 0.017 0.000 0.299 252 H C 2.233 177.510 175.328 -0.085 0.000 1.090 252 H CA 2.069 58.070 56.048 -0.078 0.000 1.332 252 H CB 0.051 29.774 29.762 -0.065 0.000 1.386 252 H HN 0.807 nan 8.280 nan 0.000 0.516 253 Q N 0.854 120.683 119.800 0.048 0.000 2.050 253 Q HA -0.169 4.181 4.340 0.017 0.000 0.202 253 Q C 2.262 178.237 176.000 -0.043 0.000 0.980 253 Q CA 1.542 57.342 55.803 -0.005 0.000 0.840 253 Q CB 0.105 28.839 28.738 -0.007 0.000 0.898 253 Q HN 0.503 nan 8.270 nan 0.000 0.424 254 E N -0.759 119.408 120.200 -0.054 0.000 2.077 254 E HA -0.182 4.178 4.350 0.017 0.000 0.193 254 E C 1.949 178.490 176.600 -0.098 0.000 0.989 254 E CA 1.456 57.814 56.400 -0.071 0.000 0.800 254 E CB 0.136 29.792 29.700 -0.072 0.000 0.746 254 E HN 0.265 nan 8.360 nan 0.000 0.452 255 V N 1.861 121.705 119.914 -0.116 0.000 2.270 255 V HA -0.235 3.895 4.120 0.017 0.000 0.245 255 V C 1.800 177.770 176.094 -0.205 0.000 1.043 255 V CA 2.126 64.331 62.300 -0.160 0.000 1.014 255 V CB -0.485 31.238 31.823 -0.168 0.000 0.645 255 V HN 0.278 nan 8.190 nan 0.000 0.447 256 D N 0.570 120.871 120.400 -0.164 0.000 2.264 256 D HA -0.089 4.561 4.640 0.017 0.000 0.208 256 D C 2.133 178.326 176.300 -0.179 0.000 0.966 256 D CA 1.576 55.459 54.000 -0.196 0.000 0.864 256 D CB -0.144 40.586 40.800 -0.116 0.000 0.933 256 D HN 0.627 nan 8.370 nan 0.000 0.499 257 S N -0.094 115.527 115.700 -0.133 0.000 2.605 257 S HA 0.060 4.540 4.470 0.017 0.000 0.217 257 S C 0.754 175.289 174.600 -0.108 0.000 0.958 257 S CA -0.650 57.488 58.200 -0.104 0.000 0.919 257 S CB 0.132 63.290 63.200 -0.071 0.000 0.780 257 S HN 0.250 nan 8.310 nan 0.000 0.507 258 R N -0.014 120.397 120.500 -0.147 0.000 2.919 258 R HA 0.515 4.865 4.340 0.017 0.000 0.260 258 R C -1.189 175.017 176.300 -0.157 0.000 1.067 258 R CA -0.908 55.118 56.100 -0.124 0.000 1.003 258 R CB 0.346 30.583 30.300 -0.105 0.000 1.192 258 R HN 0.008 nan 8.270 nan 0.000 0.488 259 D N 0.209 120.559 120.400 -0.084 0.000 2.455 259 D HA -0.073 4.577 4.640 0.017 0.000 0.241 259 D C 0.302 176.592 176.300 -0.017 0.000 1.138 259 D CA 0.117 54.098 54.000 -0.032 0.000 0.877 259 D CB 0.459 41.275 40.800 0.027 0.000 1.187 259 D HN 0.549 nan 8.370 nan 0.000 0.451 260 W N 2.650 123.931 121.300 -0.032 0.000 2.341 260 W HA -0.243 4.431 4.660 0.023 0.000 0.283 260 W C 2.422 178.946 176.519 0.009 0.000 1.215 260 W CA 0.985 58.307 57.345 -0.039 0.000 1.211 260 W CB -0.029 29.395 29.460 -0.060 0.000 1.131 260 W HN 0.638 nan 8.180 nan 0.000 0.552 261 A N -0.485 122.488 122.820 0.256 0.000 2.076 261 A HA -0.161 4.169 4.320 0.017 0.000 0.220 261 A C 1.755 179.422 177.584 0.139 0.000 1.160 261 A CA 1.282 53.431 52.037 0.186 0.000 0.653 261 A CB -0.709 18.367 19.000 0.126 0.000 0.801 261 A HN 0.368 nan 8.150 nan 0.000 0.455 262 L N -0.841 120.437 121.223 0.092 0.000 2.607 262 L HA 0.134 4.484 4.340 0.017 0.000 0.228 262 L C 0.281 177.174 176.870 0.038 0.000 1.123 262 L CA -0.095 54.771 54.840 0.043 0.000 0.890 262 L CB -0.009 42.047 42.059 -0.004 0.000 1.103 262 L HN 0.209 nan 8.230 nan 0.000 0.468 263 N N 0.252 119.005 118.700 0.088 0.000 2.458 263 N HA 0.136 4.886 4.740 0.017 0.000 0.274 263 N C 1.417 177.084 175.510 0.262 0.000 1.242 263 N CA 0.167 53.266 53.050 0.081 0.000 0.904 263 N CB 1.039 39.442 38.487 -0.140 0.000 1.206 263 N HN 0.112 nan 8.380 nan 0.000 0.510 264 G N 0.604 109.555 108.800 0.252 0.000 2.448 264 G HA2 -0.159 3.811 3.960 0.017 0.000 0.218 264 G HA3 -0.159 3.811 3.960 0.017 0.000 0.218 264 G C 1.155 176.207 174.900 0.253 0.000 1.135 264 G CA 0.386 45.672 45.100 0.311 0.000 0.784 264 G HN 0.224 nan 8.290 nan 0.000 0.543 265 N N 0.471 119.272 118.700 0.169 0.000 2.234 265 N HA 0.092 4.842 4.740 0.017 0.000 0.227 265 N C 0.206 175.800 175.510 0.140 0.000 1.151 265 N CA 0.104 53.256 53.050 0.170 0.000 0.865 265 N CB 0.767 39.323 38.487 0.114 0.000 1.066 265 N HN 0.305 nan 8.380 nan 0.000 0.515 266 T N -0.379 114.215 114.554 0.067 0.000 2.832 266 T HA 0.488 4.849 4.350 0.017 0.000 0.296 266 T C -0.069 174.553 174.700 -0.130 0.000 0.968 266 T CA -0.561 61.519 62.100 -0.032 0.000 1.107 266 T CB 1.529 70.361 68.868 -0.061 0.000 0.916 266 T HN -0.015 nan 8.240 nan 0.000 0.517 267 L N 2.604 123.659 121.223 -0.280 0.000 2.439 267 L HA 0.551 4.902 4.340 0.017 0.000 0.270 267 L C -0.291 176.375 176.870 -0.341 0.000 0.972 267 L CA -0.405 54.151 54.840 -0.473 0.000 0.836 267 L CB 2.273 43.677 42.059 -1.092 0.000 1.255 267 L HN 0.807 nan 8.230 nan 0.000 0.404 268 S N 4.381 119.956 115.700 -0.208 0.000 2.533 268 S HA 0.193 4.673 4.470 0.017 0.000 0.282 268 S C 0.723 175.250 174.600 -0.122 0.000 1.304 268 S CA -0.273 57.871 58.200 -0.093 0.000 1.063 268 S CB 1.058 64.318 63.200 0.101 0.000 0.881 268 S HN 0.715 nan 8.310 nan 0.000 0.493 269 L N 2.767 123.934 121.223 -0.094 0.000 2.269 269 L HA 0.290 4.640 4.340 0.017 0.000 0.200 269 L C 0.220 177.094 176.870 0.005 0.000 1.069 269 L CA 1.539 56.341 54.840 -0.063 0.000 0.804 269 L CB -0.204 41.815 42.059 -0.066 0.000 0.987 269 L HN 0.857 nan 8.230 nan 0.000 0.468 270 D N -3.566 116.866 120.400 0.053 0.000 2.946 270 D HA 0.093 4.743 4.640 0.017 0.000 0.337 270 D C 0.412 176.821 176.300 0.182 0.000 1.332 270 D CA -0.385 53.665 54.000 0.084 0.000 0.935 270 D CB -0.077 40.756 40.800 0.054 0.000 1.440 270 D HN -0.050 nan 8.370 nan 0.000 0.540 271 E N -0.498 119.764 120.200 0.103 0.000 2.333 271 E HA -0.123 4.237 4.350 0.017 0.000 0.198 271 E C 0.801 177.503 176.600 0.170 0.000 1.007 271 E CA 1.324 57.760 56.400 0.060 0.000 0.845 271 E CB -0.018 29.683 29.700 0.002 0.000 0.766 271 E HN 0.628 nan 8.360 nan 0.000 0.507 272 E N -0.421 119.889 120.200 0.182 0.000 2.539 272 E HA 0.114 4.474 4.350 0.017 0.000 0.215 272 E C -0.026 176.600 176.600 0.043 0.000 0.965 272 E CA 0.005 56.497 56.400 0.153 0.000 1.019 272 E CB 0.880 30.619 29.700 0.065 0.000 1.059 272 E HN -0.165 nan 8.360 nan 0.000 0.496 273 T N 1.055 115.593 114.554 -0.028 0.000 2.886 273 T HA 0.461 4.821 4.350 0.017 0.000 0.292 273 T C -1.005 173.502 174.700 -0.321 0.000 1.012 273 T CA -0.558 61.440 62.100 -0.171 0.000 0.982 273 T CB 2.467 71.285 68.868 -0.084 0.000 1.018 273 T HN -0.057 nan 8.240 nan 0.000 0.451 274 V N 3.858 123.545 119.914 -0.378 0.000 2.540 274 V HA 0.518 4.648 4.120 0.017 0.000 0.302 274 V C -0.231 175.730 176.094 -0.222 0.000 1.035 274 V CA -0.868 61.220 62.300 -0.353 0.000 0.873 274 V CB 1.685 33.259 31.823 -0.416 0.000 0.992 274 V HN 0.794 nan 8.190 nan 0.000 0.428 275 I N 3.893 124.345 120.570 -0.198 0.000 2.396 275 I HA 0.468 4.649 4.170 0.017 0.000 0.292 275 I C -0.488 175.572 176.117 -0.096 0.000 0.999 275 I CA 0.112 61.328 61.300 -0.139 0.000 1.310 275 I CB 1.502 39.427 38.000 -0.124 0.000 1.404 275 I HN 0.622 nan 8.210 nan 0.000 0.496 276 D N 4.434 124.787 120.400 -0.078 0.000 2.645 276 D HA 0.465 5.116 4.640 0.017 0.000 0.228 276 D C -1.259 174.971 176.300 -0.117 0.000 1.148 276 D CA -0.318 53.647 54.000 -0.058 0.000 0.860 276 D CB 2.522 43.277 40.800 -0.076 0.000 1.548 276 D HN 0.097 nan 8.370 nan 0.000 0.460 277 V N 4.456 124.293 119.914 -0.128 0.000 2.313 277 V HA 0.375 4.505 4.120 0.017 0.000 0.262 277 V C -2.070 173.946 176.094 -0.129 0.000 1.011 277 V CA -1.098 61.037 62.300 -0.274 0.000 0.858 277 V CB 0.727 32.212 31.823 -0.565 0.000 1.104 277 V HN 0.458 nan 8.190 nan 0.000 0.456 278 P HA 0.235 nan 4.420 nan 0.000 0.276 278 P C -0.115 177.157 177.300 -0.048 0.000 1.261 278 P CA -0.331 62.753 63.100 -0.027 0.000 0.800 278 P CB 1.117 32.808 31.700 -0.015 0.000 1.066 279 E N 1.566 121.726 120.200 -0.067 0.000 2.442 279 E HA -0.011 4.349 4.350 0.017 0.000 0.262 279 E C -1.385 175.064 176.600 -0.250 0.000 1.004 279 E CA -0.675 55.670 56.400 -0.091 0.000 0.928 279 E CB 0.108 29.787 29.700 -0.036 0.000 0.937 279 E HN 0.407 nan 8.360 nan 0.000 0.446 280 P HA 0.060 nan 4.420 nan 0.000 0.266 280 P C 0.356 177.628 177.300 -0.046 0.000 1.381 280 P CA 0.230 63.268 63.100 -0.104 0.000 0.940 280 P CB 0.019 31.654 31.700 -0.109 0.000 1.435 281 Y N 1.671 121.971 120.300 0.000 0.000 2.639 281 Y HA -0.116 4.444 4.550 0.017 0.000 0.297 281 Y C 2.041 177.914 175.900 -0.046 0.000 1.151 281 Y CA 0.808 58.880 58.100 -0.047 0.000 1.335 281 Y CB -0.987 37.284 38.460 -0.314 0.000 0.994 281 Y HN 0.215 nan 8.280 nan 0.000 0.548 282 N N -1.200 117.506 118.700 0.010 0.000 2.521 282 N HA -0.092 4.659 4.740 0.017 0.000 0.188 282 N C -0.168 175.280 175.510 -0.104 0.000 1.146 282 N CA 0.170 53.186 53.050 -0.057 0.000 0.893 282 N CB -0.106 38.288 38.487 -0.155 0.000 0.975 282 N HN 0.217 nan 8.380 nan 0.000 0.451 283 H N 0.240 119.405 119.070 0.159 0.000 2.459 283 H HA 0.159 4.725 4.556 0.016 0.000 0.332 283 H C 0.988 176.422 175.328 0.177 0.000 1.094 283 H CA -0.713 55.416 56.048 0.136 0.000 1.224 283 H CB 2.373 32.183 29.762 0.081 0.000 1.449 283 H HN -0.111 nan 8.280 nan 0.000 0.484 284 V N 2.781 122.844 119.914 0.248 0.000 2.469 284 V HA -0.269 3.861 4.120 0.017 0.000 0.251 284 V C 2.276 178.466 176.094 0.160 0.000 1.064 284 V CA 2.275 64.684 62.300 0.183 0.000 1.066 284 V CB -0.586 31.308 31.823 0.118 0.000 0.667 284 V HN 0.768 nan 8.190 nan 0.000 0.461 285 S N -0.682 115.115 115.700 0.162 0.000 2.447 285 S HA -0.109 4.371 4.470 0.017 0.000 0.233 285 S C 1.763 176.444 174.600 0.135 0.000 1.006 285 S CA 0.773 59.042 58.200 0.114 0.000 0.957 285 S CB -0.157 63.087 63.200 0.073 0.000 0.773 285 S HN 0.526 nan 8.310 nan 0.000 0.507 286 K N -0.523 120.000 120.400 0.206 0.000 2.370 286 K HA 0.302 4.632 4.320 0.017 0.000 0.194 286 K C -0.746 176.088 176.600 0.389 0.000 1.070 286 K CA 0.218 56.655 56.287 0.250 0.000 0.998 286 K CB 0.405 33.041 32.500 0.226 0.000 0.911 286 K HN 0.571 nan 8.250 nan 0.000 0.533 287 Y N 0.240 120.658 120.300 0.196 0.000 2.348 287 Y HA 0.141 4.701 4.550 0.016 0.000 0.321 287 Y C -0.318 175.658 175.900 0.125 0.000 1.163 287 Y CA -1.495 56.693 58.100 0.147 0.000 1.070 287 Y CB 0.881 39.424 38.460 0.138 0.000 1.250 287 Y HN 0.109 nan 8.280 nan 0.000 0.425 288 C N 2.753 121.762 119.300 -0.485 0.000 3.626 288 C HA 0.707 5.177 4.460 0.017 0.000 0.276 288 C C 1.739 176.480 174.990 -0.416 0.000 1.694 288 C CA 0.382 59.191 59.018 -0.349 0.000 1.785 288 C CB -0.520 27.163 27.740 -0.095 0.000 3.152 288 C HN 0.950 nan 8.230 nan 0.000 0.571 289 A N 2.088 124.446 122.820 -0.770 0.000 1.978 289 A HA 0.282 4.612 4.320 0.017 0.000 0.220 289 A C 1.248 178.798 177.584 -0.056 0.000 1.170 289 A CA 1.926 53.807 52.037 -0.260 0.000 0.636 289 A CB -0.495 18.448 19.000 -0.094 0.000 0.810 289 A HN 1.328 nan 8.150 nan 0.000 0.448 290 S N -2.967 112.549 115.700 -0.305 0.000 2.588 290 S HA 0.697 5.177 4.470 0.017 0.000 0.275 290 S C -0.378 174.238 174.600 0.026 0.000 1.130 290 S CA -0.634 57.532 58.200 -0.057 0.000 0.855 290 S CB 1.318 64.385 63.200 -0.222 0.000 1.116 290 S HN 0.203 nan 8.310 nan 0.000 0.472 291 L N 0.904 122.120 121.223 -0.011 0.000 3.259 291 L HA 0.385 4.735 4.340 0.017 0.000 0.292 291 L C 2.102 178.766 176.870 -0.343 0.000 1.219 291 L CA -0.044 54.690 54.840 -0.176 0.000 1.035 291 L CB 0.014 41.987 42.059 -0.142 0.000 1.424 291 L HN 0.958 nan 8.230 nan 0.000 0.603 292 G N 0.785 109.458 108.800 -0.210 0.000 2.475 292 G HA2 -0.291 3.679 3.960 0.017 0.000 0.220 292 G HA3 -0.291 3.679 3.960 0.017 0.000 0.220 292 G C 1.369 176.033 174.900 -0.392 0.000 1.125 292 G CA 1.168 46.151 45.100 -0.196 0.000 0.755 292 G HN 0.625 nan 8.290 nan 0.000 0.565 293 H N -0.068 118.534 119.070 -0.780 0.000 2.545 293 H HA 0.157 4.724 4.556 0.017 0.000 0.282 293 H C 1.463 176.722 175.328 -0.116 0.000 1.020 293 H CA 0.997 56.709 56.048 -0.559 0.000 1.243 293 H CB -0.006 29.442 29.762 -0.524 0.000 1.377 293 H HN 0.198 nan 8.280 nan 0.000 0.581 294 K N 1.014 121.090 120.400 -0.540 0.000 2.426 294 K HA 0.257 4.588 4.320 0.017 0.000 0.193 294 K C 0.682 177.203 176.600 -0.131 0.000 1.028 294 K CA 0.372 56.480 56.287 -0.299 0.000 1.047 294 K CB 0.373 32.667 32.500 -0.344 0.000 0.821 294 K HN 0.314 nan 8.250 nan 0.000 0.513 295 A N 2.333 125.118 122.820 -0.058 0.000 2.409 295 A HA 0.186 4.516 4.320 0.017 0.000 0.267 295 A C 0.222 177.867 177.584 0.102 0.000 1.127 295 A CA -0.365 51.656 52.037 -0.026 0.000 0.795 295 A CB 0.144 19.151 19.000 0.011 0.000 1.061 295 A HN 0.128 nan 8.150 nan 0.000 0.502 296 N N 0.373 119.045 118.700 -0.047 0.000 2.379 296 N HA 0.201 4.951 4.740 0.017 0.000 0.260 296 N C -0.201 175.174 175.510 -0.225 0.000 1.254 296 N CA -0.113 52.886 53.050 -0.085 0.000 0.958 296 N CB 0.479 38.843 38.487 -0.204 0.000 1.208 296 N HN 0.868 nan 8.380 nan 0.000 0.532 297 H N -0.951 117.722 119.070 -0.662 0.000 2.505 297 H HA 0.453 5.017 4.556 0.014 0.000 0.351 297 H C -0.719 174.312 175.328 -0.494 0.000 1.151 297 H CA 0.039 55.589 56.048 -0.831 0.000 1.339 297 H CB 0.713 29.780 29.762 -1.159 0.000 1.483 297 H HN 0.326 nan 8.280 nan 0.000 0.558 298 S N 3.323 118.086 115.700 -1.562 0.000 2.535 298 S HA 0.202 4.682 4.470 0.017 0.000 0.272 298 S C -0.459 173.417 174.600 -1.207 0.000 1.149 298 S CA -0.733 56.799 58.200 -1.113 0.000 0.888 298 S CB 0.329 63.209 63.200 -0.534 0.000 1.110 298 S HN 0.612 nan 8.310 nan 0.000 0.463 299 F N 1.966 121.495 119.950 -0.702 0.000 2.789 299 F HA 0.152 4.686 4.527 0.012 0.000 0.300 299 F C 1.807 177.288 175.800 -0.532 0.000 1.132 299 F CA 0.593 58.162 58.000 -0.718 0.000 1.404 299 F CB 0.626 38.764 39.000 -1.436 0.000 1.114 299 F HN 0.665 nan 8.300 nan 0.000 0.584 300 T N -1.014 113.393 114.554 -0.245 0.000 3.514 300 T HA 0.302 4.662 4.350 0.017 0.000 0.259 300 T C -2.522 172.086 174.700 -0.154 0.000 1.466 300 T CA -1.890 60.143 62.100 -0.111 0.000 1.562 300 T CB 0.109 68.968 68.868 -0.014 0.000 0.924 300 T HN -0.194 nan 8.240 nan 0.000 0.678 301 P HA 0.248 nan 4.420 nan 0.000 0.272 301 P C -0.122 177.095 177.300 -0.139 0.000 1.223 301 P CA -0.288 62.687 63.100 -0.209 0.000 0.784 301 P CB 0.917 32.473 31.700 -0.241 0.000 0.923 302 N N -0.003 118.612 118.700 -0.142 0.000 2.236 302 N HA 0.102 4.853 4.740 0.017 0.000 0.196 302 N C -0.171 175.280 175.510 -0.098 0.000 1.114 302 N CA -0.059 52.930 53.050 -0.102 0.000 0.859 302 N CB -0.332 38.097 38.487 -0.096 0.000 0.982 302 N HN 0.226 nan 8.380 nan 0.000 0.493 303 C N 0.230 119.452 119.300 -0.130 0.000 3.154 303 C HA 0.781 5.251 4.460 0.017 0.000 0.312 303 C C -0.376 174.517 174.990 -0.161 0.000 1.349 303 C CA -1.260 57.683 59.018 -0.126 0.000 1.518 303 C CB 1.239 28.892 27.740 -0.144 0.000 1.934 303 C HN 0.441 nan 8.230 nan 0.000 0.462 304 I N -1.524 118.966 120.570 -0.133 0.000 2.969 304 I HA 0.603 4.784 4.170 0.017 0.000 0.307 304 I C -1.534 174.522 176.117 -0.102 0.000 1.149 304 I CA -0.862 60.353 61.300 -0.141 0.000 1.008 304 I CB 1.412 39.399 38.000 -0.022 0.000 1.232 304 I HN 0.619 nan 8.210 nan 0.000 0.435 305 Y N 1.315 121.644 120.300 0.048 0.000 2.304 305 Y HA 0.500 5.060 4.550 0.016 0.000 0.328 305 Y C -0.133 175.810 175.900 0.070 0.000 1.123 305 Y CA 0.027 58.158 58.100 0.052 0.000 1.218 305 Y CB 1.026 39.486 38.460 -0.000 0.000 1.207 305 Y HN 0.541 nan 8.280 nan 0.000 0.495 306 D N 1.626 122.192 120.400 0.276 0.000 2.581 306 D HA 0.335 4.985 4.640 0.017 0.000 0.232 306 D C -0.750 175.700 176.300 0.250 0.000 1.143 306 D CA -0.660 53.475 54.000 0.225 0.000 0.881 306 D CB 1.584 42.514 40.800 0.217 0.000 1.500 306 D HN 0.279 nan 8.370 nan 0.000 0.458 307 M N 1.471 121.195 119.600 0.207 0.000 2.248 307 M HA 0.271 4.761 4.480 0.017 0.000 0.337 307 M C -0.426 176.056 176.300 0.304 0.000 1.121 307 M CA 0.145 55.566 55.300 0.202 0.000 1.155 307 M CB -0.039 32.636 32.600 0.125 0.000 1.514 307 M HN 0.387 nan 8.290 nan 0.000 0.452 308 F N 0.936 120.961 119.950 0.125 0.000 2.615 308 F HA 0.454 4.992 4.527 0.018 0.000 0.312 308 F C -1.184 174.631 175.800 0.026 0.000 1.119 308 F CA -0.826 57.254 58.000 0.134 0.000 0.979 308 F CB 1.341 40.515 39.000 0.291 0.000 1.266 308 F HN 0.178 nan 8.300 nan 0.000 0.444 309 V N 5.851 125.414 119.914 -0.586 0.000 2.294 309 V HA 0.254 4.384 4.120 0.017 0.000 0.272 309 V C -0.266 175.517 176.094 -0.519 0.000 1.027 309 V CA -0.497 61.485 62.300 -0.531 0.000 0.823 309 V CB 0.595 31.820 31.823 -0.997 0.000 1.030 309 V HN 0.642 nan 8.190 nan 0.000 0.457 310 H N 8.279 127.238 119.070 -0.185 0.000 2.473 310 H HA 0.338 4.904 4.556 0.017 0.000 0.327 310 H C -1.659 173.433 175.328 -0.393 0.000 1.105 310 H CA -1.924 53.971 56.048 -0.255 0.000 1.280 310 H CB 2.779 32.489 29.762 -0.088 0.000 1.450 310 H HN 0.321 nan 8.280 nan 0.000 0.492 311 P HA -0.114 nan 4.420 nan 0.000 0.220 311 P C 1.314 178.553 177.300 -0.101 0.000 1.148 311 P CA 1.033 63.867 63.100 -0.442 0.000 0.803 311 P CB 0.709 31.953 31.700 -0.759 0.000 0.782 312 R N -0.758 119.685 120.500 -0.094 0.000 2.087 312 R HA 0.121 4.471 4.340 0.017 0.000 0.213 312 R C 2.165 178.205 176.300 -0.434 0.000 1.137 312 R CA 0.561 56.463 56.100 -0.329 0.000 1.022 312 R CB -0.409 29.496 30.300 -0.658 0.000 0.920 312 R HN 0.058 nan 8.270 nan 0.000 0.451 313 F N 0.881 120.754 119.950 -0.129 0.000 2.743 313 F HA 0.297 4.835 4.527 0.018 0.000 0.297 313 F C 1.512 177.235 175.800 -0.129 0.000 1.131 313 F CA 0.260 58.114 58.000 -0.243 0.000 1.426 313 F CB 0.341 39.127 39.000 -0.356 0.000 1.116 313 F HN 0.411 nan 8.300 nan 0.000 0.583 314 G N 1.045 109.949 108.800 0.174 0.000 2.553 314 G HA2 -0.250 3.720 3.960 0.017 0.000 0.242 314 G HA3 -0.250 3.720 3.960 0.017 0.000 0.242 314 G C -2.697 172.292 174.900 0.150 0.000 1.277 314 G CA -0.720 44.527 45.100 0.244 0.000 0.910 314 G HN 0.039 nan 8.290 nan 0.000 0.576 315 P HA 0.460 nan 4.420 nan 0.000 0.275 315 P C 0.222 177.576 177.300 0.091 0.000 1.276 315 P CA 0.683 63.828 63.100 0.075 0.000 0.782 315 P CB 0.115 31.846 31.700 0.052 0.000 0.851 316 I N -0.128 120.526 120.570 0.140 0.000 3.600 316 I HA 0.634 4.814 4.170 0.017 0.000 0.302 316 I C -0.908 175.319 176.117 0.184 0.000 1.175 316 I CA -1.560 59.819 61.300 0.132 0.000 1.059 316 I CB 1.784 39.868 38.000 0.141 0.000 1.359 316 I HN -0.024 nan 8.210 nan 0.000 0.468 317 K N 0.311 120.820 120.400 0.182 0.000 2.350 317 K HA 0.709 5.039 4.320 0.017 0.000 0.241 317 K C -1.243 175.558 176.600 0.334 0.000 0.994 317 K CA -0.658 55.758 56.287 0.216 0.000 0.839 317 K CB 2.393 34.913 32.500 0.034 0.000 1.244 317 K HN 0.904 nan 8.250 nan 0.000 0.443 318 C N -0.859 118.653 119.300 0.353 0.000 3.108 318 C HA 0.725 5.195 4.460 0.017 0.000 0.321 318 C C -0.797 174.352 174.990 0.264 0.000 1.357 318 C CA -1.063 58.127 59.018 0.285 0.000 1.562 318 C CB 0.079 27.933 27.740 0.190 0.000 2.003 318 C HN 0.636 nan 8.230 nan 0.000 0.460 319 I N 2.007 122.656 120.570 0.132 0.000 2.339 319 I HA 0.605 4.785 4.170 0.017 0.000 0.290 319 I C 0.311 176.447 176.117 0.033 0.000 0.994 319 I CA -0.003 61.352 61.300 0.092 0.000 1.191 319 I CB 0.914 38.935 38.000 0.036 0.000 1.343 319 I HN 0.759 nan 8.210 nan 0.000 0.458 320 R N 4.147 124.674 120.500 0.045 0.000 2.599 320 R HA 0.587 4.937 4.340 0.017 0.000 0.295 320 R C -0.465 175.844 176.300 0.014 0.000 0.963 320 R CA -0.524 55.609 56.100 0.055 0.000 0.883 320 R CB 1.431 31.797 30.300 0.109 0.000 1.171 320 R HN 0.761 nan 8.270 nan 0.000 0.450 321 T N 1.166 115.727 114.554 0.012 0.000 2.926 321 T HA 0.147 4.507 4.350 0.017 0.000 0.307 321 T C 1.275 175.977 174.700 0.003 0.000 1.059 321 T CA -0.496 61.598 62.100 -0.009 0.000 1.122 321 T CB 0.754 69.619 68.868 -0.006 0.000 0.972 321 T HN 0.603 nan 8.240 nan 0.000 0.545 322 L N 1.108 122.323 121.223 -0.013 0.000 2.416 322 L HA 0.292 4.642 4.340 0.017 0.000 0.216 322 L C 1.523 178.394 176.870 0.002 0.000 1.098 322 L CA 0.192 55.030 54.840 -0.004 0.000 0.840 322 L CB -0.217 41.831 42.059 -0.018 0.000 0.981 322 L HN 0.809 nan 8.230 nan 0.000 0.462 323 R N -1.198 119.300 120.500 -0.003 0.000 3.014 323 R HA 0.611 4.961 4.340 0.017 0.000 0.262 323 R C -1.030 175.270 176.300 -0.000 0.000 1.066 323 R CA -0.517 55.583 56.100 0.001 0.000 0.939 323 R CB 0.775 31.074 30.300 -0.002 0.000 1.372 323 R HN -0.212 nan 8.270 nan 0.000 0.431 324 A N 1.032 123.853 122.820 0.002 0.000 2.477 324 A HA 0.493 4.824 4.320 0.017 0.000 0.246 324 A C -0.219 177.363 177.584 -0.005 0.000 1.078 324 A CA -0.227 51.812 52.037 0.002 0.000 0.770 324 A CB 0.358 19.362 19.000 0.005 0.000 1.011 324 A HN 0.360 nan 8.150 nan 0.000 0.494 325 V N 2.269 122.180 119.914 -0.005 0.000 2.823 325 V HA 0.445 4.575 4.120 0.017 0.000 0.312 325 V C -0.126 175.969 176.094 0.002 0.000 1.072 325 V CA -0.649 61.645 62.300 -0.011 0.000 0.937 325 V CB 1.908 33.717 31.823 -0.024 0.000 1.013 325 V HN 1.031 nan 8.190 nan 0.000 0.430 326 E N 1.762 121.967 120.200 0.009 0.000 2.250 326 E HA 0.732 5.093 4.350 0.017 0.000 0.265 326 E C 0.082 176.706 176.600 0.040 0.000 1.033 326 E CA -0.245 56.168 56.400 0.022 0.000 0.888 326 E CB 1.601 31.315 29.700 0.024 0.000 1.151 326 E HN 0.953 nan 8.360 nan 0.000 0.412 327 A N 2.370 125.218 122.820 0.047 0.000 2.511 327 A HA 0.163 4.494 4.320 0.017 0.000 0.242 327 A C -0.161 177.491 177.584 0.114 0.000 1.069 327 A CA 0.682 52.763 52.037 0.074 0.000 0.763 327 A CB -0.157 18.874 19.000 0.052 0.000 1.001 327 A HN 0.793 nan 8.150 nan 0.000 0.498 328 D N -0.459 120.060 120.400 0.199 0.000 3.090 328 D HA -0.151 4.499 4.640 0.017 0.000 0.215 328 D C 0.215 176.678 176.300 0.272 0.000 1.140 328 D CA 1.658 55.826 54.000 0.281 0.000 0.937 328 D CB -1.144 39.776 40.800 0.199 0.000 1.108 328 D HN 0.935 nan 8.370 nan 0.000 0.420 329 E N 1.097 121.393 120.200 0.161 0.000 2.283 329 E HA 0.229 4.590 4.350 0.017 0.000 0.278 329 E C -0.006 176.578 176.600 -0.026 0.000 1.027 329 E CA -0.425 56.026 56.400 0.084 0.000 0.843 329 E CB 0.946 30.653 29.700 0.012 0.000 1.062 329 E HN 0.146 nan 8.360 nan 0.000 0.401 330 E N 4.273 124.353 120.200 -0.200 0.000 2.344 330 E HA 0.101 4.461 4.350 0.017 0.000 0.270 330 E C -0.802 175.523 176.600 -0.458 0.000 1.021 330 E CA -0.347 55.606 56.400 -0.746 0.000 0.887 330 E CB 0.592 29.774 29.700 -0.864 0.000 0.997 330 E HN 0.458 nan 8.360 nan 0.000 0.429 331 L N 4.784 125.723 121.223 -0.474 0.000 2.290 331 L HA 0.342 4.693 4.340 0.017 0.000 0.284 331 L C 0.296 176.989 176.870 -0.294 0.000 1.078 331 L CA -0.456 54.203 54.840 -0.301 0.000 0.815 331 L CB 1.051 42.965 42.059 -0.241 0.000 1.162 331 L HN 0.658 nan 8.230 nan 0.000 0.435 332 T N 0.252 114.656 114.554 -0.250 0.000 2.906 332 T HA 0.820 5.180 4.350 0.017 0.000 0.295 332 T C -0.564 173.984 174.700 -0.254 0.000 1.075 332 T CA -0.748 61.198 62.100 -0.257 0.000 1.005 332 T CB 2.286 70.975 68.868 -0.298 0.000 1.136 332 T HN 0.198 nan 8.240 nan 0.000 0.498 333 V N 0.455 120.214 119.914 -0.259 0.000 3.007 333 V HA 0.801 4.931 4.120 0.017 0.000 0.311 333 V C 0.078 176.041 176.094 -0.218 0.000 1.120 333 V CA -1.347 60.775 62.300 -0.297 0.000 0.980 333 V CB 2.011 33.495 31.823 -0.567 0.000 1.033 333 V HN 1.354 nan 8.190 nan 0.000 0.429 334 A N 1.645 124.366 122.820 -0.166 0.000 2.347 334 A HA 0.500 4.831 4.320 0.017 0.000 0.287 334 A C 0.308 178.052 177.584 0.267 0.000 1.199 334 A CA -0.111 51.908 52.037 -0.029 0.000 0.851 334 A CB -0.208 18.778 19.000 -0.023 0.000 1.118 334 A HN 0.773 nan 8.150 nan 0.000 0.525 335 Y N 2.339 122.764 120.300 0.208 0.000 2.483 335 Y HA 0.012 4.574 4.550 0.020 0.000 0.291 335 Y C 2.137 177.854 175.900 -0.305 0.000 1.143 335 Y CA 0.662 58.657 58.100 -0.175 0.000 1.289 335 Y CB -0.770 37.251 38.460 -0.733 0.000 0.983 335 Y HN 1.056 nan 8.280 nan 0.000 0.556 336 G N -0.486 108.328 108.800 0.023 0.000 2.249 336 G HA2 -0.342 3.628 3.960 0.017 0.000 0.273 336 G HA3 -0.342 3.628 3.960 0.017 0.000 0.273 336 G C -0.099 174.825 174.900 0.040 0.000 1.036 336 G CA -0.063 45.059 45.100 0.037 0.000 0.824 336 G HN 0.499 nan 8.290 nan 0.000 0.504 337 Y N 0.289 120.568 120.300 -0.035 0.000 2.497 337 Y HA 0.330 4.888 4.550 0.014 0.000 0.334 337 Y C 1.499 177.430 175.900 0.052 0.000 1.199 337 Y CA -0.159 57.881 58.100 -0.100 0.000 1.425 337 Y CB 0.457 38.567 38.460 -0.583 0.000 1.291 337 Y HN 0.431 nan 8.280 nan 0.000 0.562 338 D N 3.264 123.818 120.400 0.257 0.000 2.520 338 D HA 0.046 4.696 4.640 0.017 0.000 0.243 338 D C -0.351 176.157 176.300 0.347 0.000 1.160 338 D CA 0.260 54.379 54.000 0.198 0.000 0.877 338 D CB -0.228 40.664 40.800 0.153 0.000 1.150 338 D HN 0.684 nan 8.370 nan 0.000 0.494 349 A N 2.183 124.848 122.820 -0.260 0.000 2.599 349 A HA 0.759 5.089 4.320 0.017 0.000 0.294 349 A C -2.922 173.900 177.584 -1.269 0.000 1.055 349 A CA -1.366 50.029 52.037 -1.071 0.000 0.683 349 A CB 1.097 19.749 19.000 -0.580 0.000 1.278 349 A HN 0.181 nan 8.150 nan 0.000 0.412 350 P HA 0.150 nan 4.420 nan 0.000 0.270 350 P C 0.666 177.557 177.300 -0.682 0.000 1.227 350 P CA 0.191 62.653 63.100 -1.063 0.000 0.788 350 P CB 0.673 31.777 31.700 -0.993 0.000 0.926 351 E N 1.693 121.676 120.200 -0.362 0.000 2.077 351 E HA -0.166 4.194 4.350 0.017 0.000 0.193 351 E C 1.604 178.137 176.600 -0.111 0.000 0.989 351 E CA 1.598 57.896 56.400 -0.170 0.000 0.800 351 E CB -0.728 28.953 29.700 -0.033 0.000 0.746 351 E HN 0.606 nan 8.360 nan 0.000 0.452 352 W N -0.067 121.240 121.300 0.012 0.000 2.350 352 W HA -0.241 4.428 4.660 0.015 0.000 0.289 352 W C 1.667 178.228 176.519 0.070 0.000 1.215 352 W CA 0.874 58.243 57.345 0.039 0.000 1.236 352 W CB -1.288 28.199 29.460 0.045 0.000 1.130 352 W HN 0.149 nan 8.180 nan 0.000 0.541 353 Y N 2.429 122.139 120.300 -0.983 0.000 2.163 353 Y HA -0.194 4.366 4.550 0.017 0.000 0.288 353 Y C 2.941 178.678 175.900 -0.272 0.000 1.136 353 Y CA 2.851 60.405 58.100 -0.909 0.000 1.147 353 Y CB -0.798 36.901 38.460 -1.270 0.000 0.987 353 Y HN -0.015 nan 8.280 nan 0.000 0.509 354 Q N -0.876 118.810 119.800 -0.190 0.000 2.124 354 Q HA -0.166 4.184 4.340 0.017 0.000 0.202 354 Q C 2.284 178.220 176.000 -0.107 0.000 0.977 354 Q CA 1.835 57.551 55.803 -0.145 0.000 0.850 354 Q CB -0.297 28.376 28.738 -0.108 0.000 0.901 354 Q HN 0.375 nan 8.270 nan 0.000 0.429 355 V N 1.100 120.989 119.914 -0.043 0.000 2.270 355 V HA -0.265 3.865 4.120 0.017 0.000 0.245 355 V C 2.128 178.246 176.094 0.040 0.000 1.043 355 V CA 2.106 64.414 62.300 0.014 0.000 1.014 355 V CB -0.513 31.353 31.823 0.072 0.000 0.645 355 V HN 0.392 nan 8.190 nan 0.000 0.447 356 E N -0.344 119.920 120.200 0.106 0.000 2.204 356 E HA -0.242 4.118 4.350 0.017 0.000 0.195 356 E C 2.079 178.788 176.600 0.181 0.000 0.990 356 E CA 0.999 57.520 56.400 0.201 0.000 0.821 356 E CB -0.049 29.849 29.700 0.330 0.000 0.750 356 E HN 0.442 nan 8.360 nan 0.000 0.477 357 L N 1.307 122.520 121.223 -0.017 0.000 2.027 357 L HA -0.139 4.211 4.340 0.017 0.000 0.206 357 L C 2.440 179.178 176.870 -0.220 0.000 1.074 357 L CA 2.837 57.461 54.840 -0.360 0.000 0.745 357 L CB -0.895 40.883 42.059 -0.469 0.000 0.898 357 L HN 0.026 nan 8.230 nan 0.000 0.433 358 K N -0.139 120.182 120.400 -0.131 0.000 2.026 358 K HA 0.020 4.350 4.320 0.017 0.000 0.208 358 K C 2.191 178.752 176.600 -0.065 0.000 1.048 358 K CA 1.663 57.891 56.287 -0.099 0.000 0.929 358 K CB -1.762 30.697 32.500 -0.068 0.000 0.713 358 K HN 0.641 nan 8.250 nan 0.000 0.439 359 A N -0.467 122.348 122.820 -0.009 0.000 2.125 359 A HA 0.136 4.467 4.320 0.017 0.000 0.219 359 A C 2.101 179.715 177.584 0.049 0.000 1.156 359 A CA 1.586 53.638 52.037 0.025 0.000 0.671 359 A CB -0.513 18.527 19.000 0.068 0.000 0.794 359 A HN 0.666 nan 8.150 nan 0.000 0.459 360 F N 0.281 120.147 119.950 -0.139 0.000 2.164 360 F HA -0.004 4.531 4.527 0.013 0.000 0.287 360 F C 2.356 178.045 175.800 -0.184 0.000 1.086 360 F CA 1.599 59.493 58.000 -0.176 0.000 1.249 360 F CB -0.726 38.036 39.000 -0.395 0.000 1.059 360 F HN 0.274 nan 8.300 nan 0.000 0.490 361 Q N 1.091 120.639 119.800 -0.419 0.000 2.133 361 Q HA -0.115 4.235 4.340 0.017 0.000 0.208 361 Q C 1.005 176.797 176.000 -0.347 0.000 0.991 361 Q CA 1.238 56.774 55.803 -0.446 0.000 0.867 361 Q CB -0.656 27.934 28.738 -0.247 0.000 0.911 361 Q HN 0.438 nan 8.270 nan 0.000 0.417 362 A N 0.553 123.238 122.820 -0.225 0.000 2.286 362 A HA 0.445 4.775 4.320 0.017 0.000 0.286 362 A C 0.208 177.698 177.584 -0.156 0.000 1.097 362 A CA -0.020 51.923 52.037 -0.157 0.000 0.821 362 A CB 0.525 19.467 19.000 -0.096 0.000 1.076 362 A HN 0.282 nan 8.150 nan 0.000 0.490 363 T N 0.000 114.485 114.554 -0.115 0.000 3.816 363 T HA 0.000 4.360 4.350 0.017 0.000 0.228 363 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 363 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658