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 2woe_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPSVHDRALG AFLGLAVGDA LGATVEFMTK GEIAQQYGIH RKMTGGGWLR DATA SEQUENCE LKPGQITDDT EMSLALGRSL AAKGTLDVAD ICEEFALWLK SRPVNVGNTC DATA SEQUENCE RRGIRRYMHE GTTTAPYSEG DAGNGAAMRC LPAALATLGH PADLEPWVLA DATA SEQUENCE QARITHNHPL SDAACLTLGR MVHHLIGGRG MKACREEANR LVHQHRDFHF DATA SEQUENCE EPYKGQSSAY IVDTMQTVLH YYFVTDTFKS CLIQTVNQGG DADTTGALAG DATA SEQUENCE MLAGATYGVD DIPSGWLSKL DMKVEREIRR QVDALLALAG L 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.920 174.900 0.033 0.000 0.946 3 G CA 0.000 45.121 45.100 0.035 0.000 0.502 4 P HA 0.409 nan 4.420 nan 0.000 0.271 4 P C 0.551 177.869 177.300 0.030 0.000 1.218 4 P CA -0.136 62.985 63.100 0.035 0.000 0.780 4 P CB 1.160 32.882 31.700 0.038 0.000 0.901 5 S N 0.644 116.366 115.700 0.037 0.000 2.596 5 S HA 0.054 4.523 4.470 -0.002 0.000 0.260 5 S C 1.427 176.053 174.600 0.043 0.000 1.336 5 S CA -0.610 57.616 58.200 0.043 0.000 0.993 5 S CB 0.249 63.485 63.200 0.061 0.000 0.923 5 S HN 0.225 nan 8.310 nan 0.000 0.567 6 V N 1.517 121.456 119.914 0.041 0.000 2.282 6 V HA -0.228 3.891 4.120 -0.002 0.000 0.249 6 V C 2.586 178.709 176.094 0.048 0.000 1.057 6 V CA 2.402 64.720 62.300 0.030 0.000 1.032 6 V CB -1.395 30.440 31.823 0.020 0.000 0.645 6 V HN 1.034 nan 8.190 nan 0.000 0.447 7 H N -0.074 118.994 119.070 -0.004 0.000 2.319 7 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 7 H C 2.149 177.481 175.328 0.006 0.000 1.092 7 H CA 2.080 58.129 56.048 0.003 0.000 1.302 7 H CB -0.010 29.753 29.762 0.001 0.000 1.373 7 H HN 0.420 nan 8.280 nan 0.000 0.497 8 D N 0.093 120.525 120.400 0.053 0.000 2.178 8 D HA -0.092 4.547 4.640 -0.002 0.000 0.201 8 D C 2.481 178.757 176.300 -0.040 0.000 0.980 8 D CA 0.659 54.658 54.000 -0.001 0.000 0.842 8 D CB -0.147 40.677 40.800 0.041 0.000 0.948 8 D HN 0.413 nan 8.370 nan 0.000 0.472 9 R N 0.432 120.915 120.500 -0.028 0.000 2.073 9 R HA 0.063 4.401 4.340 -0.002 0.000 0.229 9 R C 2.248 178.519 176.300 -0.048 0.000 1.120 9 R CA 1.089 57.172 56.100 -0.029 0.000 0.967 9 R CB -0.176 30.112 30.300 -0.021 0.000 0.862 9 R HN 0.079 nan 8.270 nan 0.000 0.436 10 A N 1.350 124.124 122.820 -0.076 0.000 1.873 10 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 10 A C 2.181 179.722 177.584 -0.071 0.000 1.186 10 A CA 0.957 52.950 52.037 -0.073 0.000 0.616 10 A CB -0.549 18.401 19.000 -0.083 0.000 0.823 10 A HN 0.168 nan 8.150 nan 0.000 0.442 11 L N -0.630 120.482 121.223 -0.185 0.000 2.012 11 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 11 L C 2.833 179.678 176.870 -0.041 0.000 1.073 11 L CA 1.303 56.057 54.840 -0.143 0.000 0.748 11 L CB -0.818 41.107 42.059 -0.223 0.000 0.891 11 L HN 0.522 nan 8.230 nan 0.000 0.431 12 G N -0.780 107.992 108.800 -0.048 0.000 2.440 12 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.218 12 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.218 12 G C 1.715 176.640 174.900 0.042 0.000 1.154 12 G CA 0.899 45.984 45.100 -0.025 0.000 0.767 12 G HN 0.515 nan 8.290 nan 0.000 0.552 13 A N 0.018 122.860 122.820 0.036 0.000 1.877 13 A HA 0.085 4.404 4.320 -0.002 0.000 0.216 13 A C 2.275 179.910 177.584 0.085 0.000 1.186 13 A CA 1.474 53.531 52.037 0.033 0.000 0.620 13 A CB -0.546 18.434 19.000 -0.034 0.000 0.822 13 A HN 0.403 nan 8.150 nan 0.000 0.443 14 F N -0.287 119.644 119.950 -0.032 0.000 2.187 14 F HA 0.019 4.545 4.527 -0.002 0.000 0.295 14 F C 2.052 177.844 175.800 -0.013 0.000 1.091 14 F CA 0.631 58.615 58.000 -0.027 0.000 1.308 14 F CB 0.055 39.032 39.000 -0.039 0.000 1.030 14 F HN 0.095 nan 8.300 nan 0.000 0.487 15 L N -0.402 120.938 121.223 0.196 0.000 2.141 15 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 15 L C 2.697 179.644 176.870 0.128 0.000 1.094 15 L CA 1.211 56.105 54.840 0.091 0.000 0.763 15 L CB -1.249 40.812 42.059 0.004 0.000 0.908 15 L HN 0.240 nan 8.230 nan 0.000 0.437 16 G N 0.229 109.124 108.800 0.158 0.000 2.402 16 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 16 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 16 G C 1.595 176.665 174.900 0.282 0.000 1.162 16 G CA 0.709 46.010 45.100 0.335 0.000 0.777 16 G HN 0.242 nan 8.290 nan 0.000 0.539 17 L N 1.294 122.622 121.223 0.174 0.000 2.013 17 L HA -0.004 4.335 4.340 -0.002 0.000 0.212 17 L C 3.090 180.024 176.870 0.107 0.000 1.073 17 L CA 2.484 57.382 54.840 0.096 0.000 0.753 17 L CB -0.537 41.550 42.059 0.047 0.000 0.890 17 L HN 0.234 nan 8.230 nan 0.000 0.432 18 A N -1.137 121.775 122.820 0.153 0.000 1.877 18 A HA -0.159 4.159 4.320 -0.002 0.000 0.216 18 A C 2.265 179.891 177.584 0.071 0.000 1.186 18 A CA 2.076 54.175 52.037 0.105 0.000 0.620 18 A CB -1.202 17.853 19.000 0.092 0.000 0.822 18 A HN 0.325 nan 8.150 nan 0.000 0.443 19 V N -0.053 119.927 119.914 0.110 0.000 2.343 19 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 19 V C 2.810 178.901 176.094 -0.004 0.000 1.051 19 V CA 2.021 64.380 62.300 0.097 0.000 1.036 19 V CB -1.413 30.565 31.823 0.259 0.000 0.654 19 V HN 0.633 nan 8.190 nan 0.000 0.451 20 G N -0.415 108.409 108.800 0.039 0.000 2.421 20 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.216 20 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.216 20 G C 1.367 176.216 174.900 -0.085 0.000 1.171 20 G CA 1.115 46.173 45.100 -0.069 0.000 0.775 20 G HN 0.538 nan 8.290 nan 0.000 0.543 21 D N 1.239 121.616 120.400 -0.037 0.000 2.103 21 D HA -0.104 4.534 4.640 -0.002 0.000 0.190 21 D C 2.770 179.047 176.300 -0.039 0.000 0.997 21 D CA 1.815 55.797 54.000 -0.029 0.000 0.833 21 D CB -0.661 40.139 40.800 -0.000 0.000 0.961 21 D HN 0.230 nan 8.370 nan 0.000 0.447 22 A N 0.035 122.831 122.820 -0.040 0.000 1.908 22 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 22 A C 2.363 179.897 177.584 -0.082 0.000 1.181 22 A CA 1.658 53.667 52.037 -0.047 0.000 0.627 22 A CB -0.960 18.018 19.000 -0.036 0.000 0.818 22 A HN 0.391 nan 8.150 nan 0.000 0.445 23 L N -0.264 120.854 121.223 -0.174 0.000 2.056 23 L HA 0.033 4.372 4.340 -0.002 0.000 0.207 23 L C 2.421 179.254 176.870 -0.062 0.000 1.078 23 L CA 2.183 56.876 54.840 -0.245 0.000 0.749 23 L CB -0.789 40.905 42.059 -0.607 0.000 0.901 23 L HN 0.307 nan 8.230 nan 0.000 0.433 24 G N -1.459 107.283 108.800 -0.097 0.000 2.421 24 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 24 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 24 G C 1.608 176.487 174.900 -0.035 0.000 1.143 24 G CA 0.560 45.621 45.100 -0.064 0.000 0.784 24 G HN 0.574 nan 8.290 nan 0.000 0.541 25 A N 0.579 123.389 122.820 -0.017 0.000 1.978 25 A HA -0.055 4.264 4.320 -0.002 0.000 0.220 25 A C 2.479 180.084 177.584 0.035 0.000 1.170 25 A CA 2.391 54.442 52.037 0.025 0.000 0.636 25 A CB -0.939 18.066 19.000 0.008 0.000 0.810 25 A HN 0.279 nan 8.150 nan 0.000 0.448 26 T N -0.390 114.145 114.554 -0.032 0.000 2.759 26 T HA -0.115 4.234 4.350 -0.002 0.000 0.269 26 T C 1.566 176.204 174.700 -0.104 0.000 1.042 26 T CA 2.026 64.069 62.100 -0.096 0.000 1.140 26 T CB -0.400 68.294 68.868 -0.290 0.000 0.864 26 T HN 0.790 nan 8.240 nan 0.000 0.455 27 V N -0.927 118.893 119.914 -0.157 0.000 3.427 27 V HA 0.398 4.517 4.120 -0.002 0.000 0.305 27 V C 0.404 176.507 176.094 0.015 0.000 1.412 27 V CA -0.596 61.640 62.300 -0.108 0.000 1.086 27 V CB -0.441 31.228 31.823 -0.257 0.000 0.964 27 V HN 0.310 nan 8.190 nan 0.000 0.439 28 E N 0.752 121.002 120.200 0.083 0.000 2.452 28 E HA 0.084 4.433 4.350 -0.002 0.000 0.261 28 E C 0.065 176.726 176.600 0.102 0.000 0.987 28 E CA 0.412 56.842 56.400 0.051 0.000 0.926 28 E CB -0.009 29.810 29.700 0.198 0.000 0.934 28 E HN 0.456 nan 8.360 nan 0.000 0.452 29 F N 0.238 120.148 119.950 -0.067 0.000 2.699 29 F HA -0.286 4.241 4.527 -0.001 0.000 0.343 29 F C 0.275 176.021 175.800 -0.090 0.000 0.633 29 F CA 0.297 58.198 58.000 -0.165 0.000 1.365 29 F CB -1.300 37.446 39.000 -0.424 0.000 1.795 29 F HN 0.479 nan 8.300 nan 0.000 0.304 30 M N 0.393 120.045 119.600 0.087 0.000 2.423 30 M HA 0.401 4.880 4.480 -0.002 0.000 0.335 30 M C 0.807 177.135 176.300 0.047 0.000 1.177 30 M CA -0.301 55.044 55.300 0.074 0.000 1.038 30 M CB 1.577 34.226 32.600 0.082 0.000 1.641 30 M HN 0.149 nan 8.290 nan 0.000 0.455 31 T N -1.802 112.782 114.554 0.050 0.000 2.849 31 T HA 0.236 4.585 4.350 -0.002 0.000 0.284 31 T C 0.918 175.649 174.700 0.051 0.000 1.004 31 T CA -0.709 61.417 62.100 0.044 0.000 1.021 31 T CB 1.367 70.259 68.868 0.039 0.000 1.013 31 T HN 0.811 nan 8.240 nan 0.000 0.527 32 K N 1.008 121.440 120.400 0.054 0.000 2.044 32 K HA -0.112 4.206 4.320 -0.002 0.000 0.210 32 K C 2.389 179.029 176.600 0.067 0.000 1.049 32 K CA 1.788 58.114 56.287 0.065 0.000 0.927 32 K CB -1.107 31.440 32.500 0.080 0.000 0.713 32 K HN 0.832 nan 8.250 nan 0.000 0.443 33 G N 0.543 109.378 108.800 0.058 0.000 2.432 33 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 33 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 33 G C 1.131 176.067 174.900 0.060 0.000 1.135 33 G CA 0.848 45.981 45.100 0.055 0.000 0.767 33 G HN 0.439 nan 8.290 nan 0.000 0.550 34 E N -0.133 120.105 120.200 0.063 0.000 2.072 34 E HA -0.003 4.346 4.350 -0.002 0.000 0.190 34 E C 2.478 179.143 176.600 0.108 0.000 0.982 34 E CA 0.435 56.878 56.400 0.070 0.000 0.803 34 E CB -0.098 29.642 29.700 0.067 0.000 0.755 34 E HN 0.475 nan 8.360 nan 0.000 0.453 35 I N 1.059 121.706 120.570 0.129 0.000 2.226 35 I HA -0.262 3.906 4.170 -0.002 0.000 0.245 35 I C 2.513 178.757 176.117 0.212 0.000 1.100 35 I CA 0.870 62.294 61.300 0.206 0.000 1.374 35 I CB -0.290 37.778 38.000 0.113 0.000 1.057 35 I HN 0.093 nan 8.210 nan 0.000 0.413 36 A N 1.101 124.001 122.820 0.132 0.000 1.883 36 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 36 A C 2.331 179.973 177.584 0.096 0.000 1.186 36 A CA 2.095 54.199 52.037 0.112 0.000 0.624 36 A CB -0.828 18.221 19.000 0.082 0.000 0.822 36 A HN 0.650 nan 8.150 nan 0.000 0.444 37 Q N -1.145 118.699 119.800 0.073 0.000 2.172 37 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 37 Q C 1.925 177.932 176.000 0.012 0.000 0.964 37 Q CA 1.482 57.310 55.803 0.041 0.000 0.855 37 Q CB -0.297 28.458 28.738 0.029 0.000 0.918 37 Q HN 0.755 nan 8.270 nan 0.000 0.444 38 Q N -0.740 119.064 119.800 0.006 0.000 2.163 38 Q HA -0.038 4.301 4.340 -0.002 0.000 0.198 38 Q C 0.819 176.656 176.000 -0.271 0.000 0.954 38 Q CA 1.218 56.932 55.803 -0.147 0.000 0.851 38 Q CB 0.294 28.910 28.738 -0.203 0.000 0.928 38 Q HN 0.495 nan 8.270 nan 0.000 0.459 39 Y N -1.831 118.494 120.300 0.042 0.000 2.483 39 Y HA 0.236 4.785 4.550 -0.002 0.000 0.258 39 Y C 1.537 177.478 175.900 0.068 0.000 1.083 39 Y CA 0.327 58.467 58.100 0.066 0.000 1.283 39 Y CB 1.001 39.520 38.460 0.099 0.000 1.178 39 Y HN 0.206 nan 8.280 nan 0.000 0.515 40 G N 1.595 110.510 108.800 0.191 0.000 4.766 40 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.314 40 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.314 40 G C 0.037 175.026 174.900 0.149 0.000 1.427 40 G CA 0.388 45.571 45.100 0.137 0.000 1.024 40 G HN 0.149 nan 8.290 nan 0.000 0.754 41 I N 1.191 121.856 120.570 0.159 0.000 2.447 41 I HA 0.385 4.554 4.170 -0.002 0.000 0.287 41 I C -0.208 176.007 176.117 0.163 0.000 1.023 41 I CA -0.922 60.458 61.300 0.133 0.000 1.083 41 I CB 1.986 40.037 38.000 0.084 0.000 1.245 41 I HN 0.514 nan 8.210 nan 0.000 0.434 42 H N 6.493 125.554 119.070 -0.015 0.000 2.819 42 H HA 0.278 4.833 4.556 -0.002 0.000 0.303 42 H C 0.266 175.543 175.328 -0.085 0.000 1.058 42 H CA 0.594 56.537 56.048 -0.175 0.000 1.471 42 H CB 0.627 30.088 29.762 -0.502 0.000 1.480 42 H HN 0.543 nan 8.280 nan 0.000 0.517 43 R N 2.510 122.784 120.500 -0.376 0.000 2.532 43 R HA 0.194 4.533 4.340 -0.002 0.000 0.312 43 R C -0.687 175.654 176.300 0.068 0.000 0.923 43 R CA -0.194 55.855 56.100 -0.086 0.000 1.115 43 R CB 0.402 30.746 30.300 0.073 0.000 1.703 43 R HN 0.382 nan 8.270 nan 0.000 0.498 44 K N 0.434 120.754 120.400 -0.134 0.000 2.477 44 K HA 0.332 4.650 4.320 -0.002 0.000 0.255 44 K C -0.758 175.829 176.600 -0.022 0.000 0.952 44 K CA -0.886 55.455 56.287 0.090 0.000 0.826 44 K CB 1.637 34.226 32.500 0.149 0.000 1.331 44 K HN -0.047 nan 8.250 nan 0.000 0.437 45 M N 2.894 122.525 119.600 0.051 0.000 2.618 45 M HA 0.065 4.543 4.480 -0.002 0.000 0.322 45 M C 0.631 176.986 176.300 0.093 0.000 1.471 45 M CA 0.379 55.698 55.300 0.032 0.000 1.450 45 M CB -1.017 31.611 32.600 0.046 0.000 1.444 45 M HN 0.670 nan 8.290 nan 0.000 0.471 46 T N -1.820 112.814 114.554 0.135 0.000 3.044 46 T HA 0.443 4.791 4.350 -0.002 0.000 0.260 46 T C 1.040 175.805 174.700 0.108 0.000 1.019 46 T CA 0.174 62.360 62.100 0.144 0.000 0.921 46 T CB 0.240 69.242 68.868 0.224 0.000 1.053 46 T HN 0.792 nan 8.240 nan 0.000 0.533 47 G N 1.080 109.927 108.800 0.077 0.000 2.601 47 G HA2 0.240 4.199 3.960 -0.002 0.000 0.252 47 G HA3 0.240 4.199 3.960 -0.002 0.000 0.252 47 G C 0.597 175.527 174.900 0.049 0.000 1.294 47 G CA 0.010 45.137 45.100 0.045 0.000 0.912 47 G HN 1.794 nan 8.290 nan 0.000 0.574 48 G N -1.519 107.299 108.800 0.031 0.000 2.528 48 G HA2 0.422 4.381 3.960 -0.002 0.000 0.262 48 G HA3 0.422 4.381 3.960 -0.002 0.000 0.262 48 G C 1.351 176.271 174.900 0.033 0.000 1.200 48 G CA 1.648 46.772 45.100 0.039 0.000 0.951 48 G HN 3.360 nan 8.290 nan 0.000 0.566 49 G N -1.887 106.962 108.800 0.082 0.000 2.693 49 G HA2 0.043 4.002 3.960 -0.002 0.000 0.226 49 G HA3 0.043 4.002 3.960 -0.002 0.000 0.226 49 G C 0.963 175.956 174.900 0.155 0.000 1.354 49 G CA 1.384 46.565 45.100 0.135 0.000 0.873 49 G HN 2.490 nan 8.290 nan 0.000 0.562 50 W N -0.586 120.750 121.300 0.059 0.000 2.425 50 W HA 0.171 4.829 4.660 -0.003 0.000 0.277 50 W C 1.558 178.099 176.519 0.036 0.000 1.231 50 W CA 1.375 58.746 57.345 0.044 0.000 1.248 50 W CB -0.762 28.730 29.460 0.053 0.000 1.117 50 W HN 0.368 nan 8.180 nan 0.000 0.568 51 L N 1.304 122.124 121.223 -0.671 0.000 2.591 51 L HA 0.208 4.547 4.340 -0.002 0.000 0.228 51 L C 0.969 177.663 176.870 -0.295 0.000 1.133 51 L CA 0.112 54.538 54.840 -0.690 0.000 0.880 51 L CB -0.637 40.977 42.059 -0.742 0.000 1.033 51 L HN -0.156 nan 8.230 nan 0.000 0.450 52 R N 0.781 121.187 120.500 -0.156 0.000 3.264 52 R HA -0.159 4.179 4.340 -0.002 0.000 0.251 52 R C -0.469 175.787 176.300 -0.073 0.000 0.971 52 R CA 0.212 56.266 56.100 -0.077 0.000 0.658 52 R CB -2.134 28.128 30.300 -0.064 0.000 1.095 52 R HN 0.322 nan 8.270 nan 0.000 0.443 53 L N 0.965 122.148 121.223 -0.067 0.000 2.436 53 L HA 0.218 4.556 4.340 -0.002 0.000 0.265 53 L C 0.993 177.852 176.870 -0.018 0.000 1.168 53 L CA -0.237 54.573 54.840 -0.050 0.000 0.815 53 L CB 0.596 42.626 42.059 -0.048 0.000 1.109 53 L HN 0.090 nan 8.230 nan 0.000 0.462 54 K N 2.223 122.615 120.400 -0.013 0.000 2.237 54 K HA 0.219 4.538 4.320 -0.002 0.000 0.270 54 K C -2.305 174.303 176.600 0.013 0.000 1.015 54 K CA -1.522 54.767 56.287 0.003 0.000 0.949 54 K CB 0.153 32.654 32.500 0.002 0.000 0.976 54 K HN 0.252 nan 8.250 nan 0.000 0.472 55 P HA -0.083 nan 4.420 nan 0.000 0.260 55 P C 0.426 177.744 177.300 0.030 0.000 1.185 55 P CA 1.050 64.172 63.100 0.037 0.000 0.763 55 P CB 0.373 32.100 31.700 0.046 0.000 0.776 56 G N 1.931 110.746 108.800 0.024 0.000 2.159 56 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.256 56 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.256 56 G C 0.210 175.116 174.900 0.012 0.000 0.977 56 G CA -0.115 44.997 45.100 0.020 0.000 0.652 56 G HN 0.657 nan 8.290 nan 0.000 0.531 57 Q N 0.732 120.535 119.800 0.006 0.000 2.313 57 Q HA 0.523 4.862 4.340 -0.002 0.000 0.266 57 Q C 1.231 177.234 176.000 0.004 0.000 0.989 57 Q CA -0.471 55.334 55.803 0.004 0.000 0.890 57 Q CB 0.342 29.077 28.738 -0.004 0.000 1.200 57 Q HN 0.760 nan 8.270 nan 0.000 0.396 58 I N 0.611 121.190 120.570 0.014 0.000 3.021 58 I HA 0.536 4.705 4.170 -0.002 0.000 0.303 58 I C 0.385 176.522 176.117 0.032 0.000 1.044 58 I CA -0.579 60.734 61.300 0.022 0.000 1.266 58 I CB 1.368 39.387 38.000 0.031 0.000 1.447 58 I HN 0.725 nan 8.210 nan 0.000 0.593 59 T N -1.652 112.927 114.554 0.042 0.000 2.572 59 T HA 0.249 4.597 4.350 -0.002 0.000 0.244 59 T C 0.756 175.517 174.700 0.102 0.000 0.860 59 T CA 0.179 62.320 62.100 0.068 0.000 1.125 59 T CB 0.466 69.362 68.868 0.048 0.000 1.491 59 T HN 0.757 nan 8.240 nan 0.000 0.532 60 D N 0.337 120.821 120.400 0.141 0.000 2.219 60 D HA -0.105 4.534 4.640 -0.002 0.000 0.205 60 D C 1.046 177.298 176.300 -0.081 0.000 0.970 60 D CA 1.317 55.394 54.000 0.129 0.000 0.851 60 D CB -0.782 40.179 40.800 0.268 0.000 0.943 60 D HN 0.621 nan 8.370 nan 0.000 0.488 61 D N 0.602 120.978 120.400 -0.040 0.000 2.092 61 D HA -0.136 4.503 4.640 -0.002 0.000 0.193 61 D C 1.982 178.235 176.300 -0.078 0.000 0.994 61 D CA 2.356 56.310 54.000 -0.077 0.000 0.828 61 D CB -0.449 40.323 40.800 -0.046 0.000 0.963 61 D HN 0.220 nan 8.370 nan 0.000 0.450 62 T N 0.253 114.796 114.554 -0.019 0.000 2.851 62 T HA -0.057 4.291 4.350 -0.002 0.000 0.262 62 T C 1.699 176.398 174.700 -0.003 0.000 1.043 62 T CA 0.821 62.947 62.100 0.044 0.000 1.140 62 T CB -0.212 68.698 68.868 0.071 0.000 0.872 62 T HN 0.200 nan 8.240 nan 0.000 0.446 63 E N 1.029 121.189 120.200 -0.067 0.000 2.077 63 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 63 E C 2.238 178.564 176.600 -0.456 0.000 0.989 63 E CA 1.058 57.367 56.400 -0.152 0.000 0.800 63 E CB -0.210 29.511 29.700 0.034 0.000 0.746 63 E HN 0.461 nan 8.360 nan 0.000 0.452 64 M N 0.367 119.559 119.600 -0.680 0.000 2.175 64 M HA -0.120 4.358 4.480 -0.002 0.000 0.264 64 M C 2.431 178.561 176.300 -0.282 0.000 1.063 64 M CA 0.947 55.770 55.300 -0.795 0.000 1.119 64 M CB -0.090 31.941 32.600 -0.949 0.000 1.377 64 M HN -0.009 nan 8.290 nan 0.000 0.415 65 S N 1.133 116.740 115.700 -0.154 0.000 2.368 65 S HA -0.093 4.375 4.470 -0.002 0.000 0.225 65 S C 1.866 176.558 174.600 0.154 0.000 1.030 65 S CA 1.175 59.370 58.200 -0.008 0.000 0.999 65 S CB -0.409 62.774 63.200 -0.028 0.000 0.844 65 S HN 0.404 nan 8.310 nan 0.000 0.459 66 L N 0.981 122.298 121.223 0.156 0.000 2.141 66 L HA -0.087 4.251 4.340 -0.002 0.000 0.209 66 L C 2.725 179.647 176.870 0.087 0.000 1.094 66 L CA 0.980 55.908 54.840 0.147 0.000 0.763 66 L CB -0.627 41.462 42.059 0.049 0.000 0.908 66 L HN 0.321 nan 8.230 nan 0.000 0.437 67 A N 0.065 122.912 122.820 0.045 0.000 1.902 67 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 67 A C 2.190 179.844 177.584 0.117 0.000 1.181 67 A CA 1.653 53.752 52.037 0.103 0.000 0.623 67 A CB -0.603 18.490 19.000 0.154 0.000 0.818 67 A HN 0.324 nan 8.150 nan 0.000 0.443 68 L N 0.091 121.413 121.223 0.165 0.000 2.027 68 L HA 0.030 4.369 4.340 -0.002 0.000 0.206 68 L C 2.365 179.258 176.870 0.038 0.000 1.074 68 L CA 2.472 57.351 54.840 0.065 0.000 0.745 68 L CB -1.192 40.935 42.059 0.112 0.000 0.898 68 L HN 0.270 nan 8.230 nan 0.000 0.433 69 G N -0.891 107.971 108.800 0.103 0.000 2.422 69 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.218 69 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.218 69 G C 1.800 176.749 174.900 0.082 0.000 1.146 69 G CA 0.776 45.954 45.100 0.129 0.000 0.769 69 G HN 0.429 nan 8.290 nan 0.000 0.547 70 R N 0.258 120.796 120.500 0.063 0.000 2.091 70 R HA -0.086 4.253 4.340 -0.002 0.000 0.238 70 R C 2.743 179.048 176.300 0.008 0.000 1.136 70 R CA 1.868 57.989 56.100 0.035 0.000 0.959 70 R CB -0.444 29.878 30.300 0.036 0.000 0.856 70 R HN 0.353 nan 8.270 nan 0.000 0.437 71 S N -0.029 115.659 115.700 -0.021 0.000 2.355 71 S HA -0.056 4.413 4.470 -0.002 0.000 0.222 71 S C 1.927 176.489 174.600 -0.063 0.000 1.031 71 S CA 1.087 59.248 58.200 -0.065 0.000 0.993 71 S CB -0.198 62.920 63.200 -0.136 0.000 0.859 71 S HN 0.356 nan 8.310 nan 0.000 0.453 72 L N 1.130 122.325 121.223 -0.045 0.000 2.012 72 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 72 L C 2.970 179.859 176.870 0.031 0.000 1.073 72 L CA 1.418 56.247 54.840 -0.018 0.000 0.748 72 L CB -0.739 41.351 42.059 0.052 0.000 0.891 72 L HN 0.421 nan 8.230 nan 0.000 0.431 73 A N -0.154 122.693 122.820 0.046 0.000 1.873 73 A HA -0.134 4.184 4.320 -0.002 0.000 0.215 73 A C 2.510 180.112 177.584 0.030 0.000 1.186 73 A CA 1.713 53.782 52.037 0.053 0.000 0.616 73 A CB -0.722 18.311 19.000 0.055 0.000 0.823 73 A HN 0.402 nan 8.150 nan 0.000 0.442 74 A N -0.695 122.132 122.820 0.012 0.000 1.898 74 A HA -0.080 4.238 4.320 -0.002 0.000 0.216 74 A C 1.988 179.568 177.584 -0.007 0.000 1.181 74 A CA 1.663 53.702 52.037 0.002 0.000 0.620 74 A CB -0.217 18.780 19.000 -0.005 0.000 0.819 74 A HN 0.312 nan 8.150 nan 0.000 0.442 75 K N -1.515 118.871 120.400 -0.023 0.000 2.361 75 K HA 0.140 4.459 4.320 -0.002 0.000 0.196 75 K C 1.249 177.839 176.600 -0.018 0.000 1.039 75 K CA 0.763 57.029 56.287 -0.036 0.000 1.001 75 K CB -0.334 32.120 32.500 -0.077 0.000 0.795 75 K HN 0.776 nan 8.250 nan 0.000 0.495 76 G N 1.598 110.405 108.800 0.011 0.000 2.168 76 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.257 76 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.257 76 G C 0.262 175.214 174.900 0.086 0.000 0.997 76 G CA 1.236 46.369 45.100 0.055 0.000 0.708 76 G HN 0.474 nan 8.290 nan 0.000 0.520 77 T N -2.051 112.505 114.554 0.003 0.000 2.652 77 T HA 0.467 4.816 4.350 -0.002 0.000 0.303 77 T C -1.287 173.109 174.700 -0.506 0.000 1.738 77 T CA 0.074 62.113 62.100 -0.101 0.000 0.969 77 T CB 0.672 69.518 68.868 -0.036 0.000 1.778 77 T HN 1.307 nan 8.240 nan 0.000 0.494 78 L N 3.079 123.654 121.223 -1.080 0.000 2.361 78 L HA 0.607 4.946 4.340 -0.002 0.000 0.278 78 L C -0.619 175.944 176.870 -0.512 0.000 1.113 78 L CA 0.442 54.661 54.840 -1.036 0.000 0.849 78 L CB 0.450 41.549 42.059 -1.600 0.000 1.155 78 L HN 0.584 nan 8.230 nan 0.000 0.452 79 D N 3.921 124.096 120.400 -0.374 0.000 2.346 79 D HA 0.137 4.776 4.640 -0.002 0.000 0.255 79 D C 0.677 176.827 176.300 -0.249 0.000 1.276 79 D CA -0.304 53.547 54.000 -0.248 0.000 0.941 79 D CB 1.365 42.054 40.800 -0.185 0.000 1.199 79 D HN 0.354 nan 8.370 nan 0.000 0.537 80 V N 2.871 122.646 119.914 -0.231 0.000 2.427 80 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 80 V C 2.567 178.508 176.094 -0.256 0.000 1.051 80 V CA 2.070 64.225 62.300 -0.241 0.000 1.048 80 V CB -0.580 31.138 31.823 -0.174 0.000 0.666 80 V HN 0.617 nan 8.190 nan 0.000 0.456 81 A N 0.190 122.904 122.820 -0.177 0.000 1.902 81 A HA -0.315 4.004 4.320 -0.002 0.000 0.217 81 A C 2.053 179.519 177.584 -0.197 0.000 1.181 81 A CA 2.291 54.240 52.037 -0.146 0.000 0.623 81 A CB -0.685 18.296 19.000 -0.032 0.000 0.818 81 A HN 0.582 nan 8.150 nan 0.000 0.443 82 D N -0.398 119.895 120.400 -0.178 0.000 2.144 82 D HA -0.089 4.549 4.640 -0.002 0.000 0.200 82 D C 1.708 177.853 176.300 -0.258 0.000 0.978 82 D CA 1.231 55.131 54.000 -0.167 0.000 0.833 82 D CB -0.198 40.522 40.800 -0.134 0.000 0.961 82 D HN 0.489 nan 8.370 nan 0.000 0.470 83 I N -0.152 120.200 120.570 -0.364 0.000 2.226 83 I HA -0.307 3.861 4.170 -0.002 0.000 0.245 83 I C 2.400 178.054 176.117 -0.772 0.000 1.100 83 I CA 0.531 61.487 61.300 -0.575 0.000 1.374 83 I CB -0.249 37.369 38.000 -0.636 0.000 1.057 83 I HN 0.225 nan 8.210 nan 0.000 0.413 84 C N 0.526 119.416 119.300 -0.683 0.000 2.413 84 C HA -0.146 4.313 4.460 -0.002 0.000 0.276 84 C C 2.775 177.443 174.990 -0.538 0.000 1.248 84 C CA 0.730 59.261 59.018 -0.813 0.000 1.742 84 C CB -0.960 25.909 27.740 -1.452 0.000 2.017 84 C HN 0.484 nan 8.230 nan 0.000 0.481 85 E N 0.767 120.768 120.200 -0.332 0.000 2.077 85 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 85 E C 2.159 178.775 176.600 0.028 0.000 0.989 85 E CA 1.111 57.492 56.400 -0.031 0.000 0.800 85 E CB -0.456 29.250 29.700 0.010 0.000 0.746 85 E HN 0.633 nan 8.360 nan 0.000 0.452 86 E N -0.012 120.169 120.200 -0.032 0.000 2.077 86 E HA -0.123 4.225 4.350 -0.002 0.000 0.193 86 E C 2.000 178.782 176.600 0.303 0.000 0.989 86 E CA 0.532 56.983 56.400 0.086 0.000 0.800 86 E CB -0.303 29.407 29.700 0.016 0.000 0.746 86 E HN 0.237 nan 8.360 nan 0.000 0.452 87 F N 0.949 120.930 119.950 0.052 0.000 2.186 87 F HA -0.045 4.481 4.527 -0.002 0.000 0.299 87 F C 2.417 178.375 175.800 0.263 0.000 1.090 87 F CA 0.572 58.668 58.000 0.159 0.000 1.307 87 F CB -1.313 37.722 39.000 0.058 0.000 1.019 87 F HN -0.030 nan 8.300 nan 0.000 0.489 88 A N 0.259 123.290 122.820 0.352 0.000 1.873 88 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 88 A C 2.374 180.081 177.584 0.205 0.000 1.186 88 A CA 1.258 53.455 52.037 0.266 0.000 0.616 88 A CB -1.078 18.087 19.000 0.276 0.000 0.823 88 A HN 0.337 nan 8.150 nan 0.000 0.442 89 L N -2.399 118.947 121.223 0.205 0.000 2.046 89 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 89 L C 2.528 179.507 176.870 0.181 0.000 1.077 89 L CA 1.764 56.699 54.840 0.159 0.000 0.747 89 L CB -0.536 41.611 42.059 0.146 0.000 0.896 89 L HN 0.777 nan 8.230 nan 0.000 0.432 90 W N 0.758 122.107 121.300 0.082 0.000 2.335 90 W HA -0.281 4.378 4.660 -0.002 0.000 0.311 90 W C 2.314 178.855 176.519 0.038 0.000 1.213 90 W CA 1.612 58.993 57.345 0.059 0.000 1.274 90 W CB -0.391 29.110 29.460 0.069 0.000 1.148 90 W HN 0.038 nan 8.180 nan 0.000 0.498 91 L N 1.789 122.944 121.223 -0.114 0.000 2.042 91 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 91 L C 2.331 179.046 176.870 -0.258 0.000 1.076 91 L CA 2.189 56.812 54.840 -0.362 0.000 0.749 91 L CB -0.991 41.030 42.059 -0.064 0.000 0.893 91 L HN -0.041 nan 8.230 nan 0.000 0.432 92 K N -0.789 119.550 120.400 -0.102 0.000 2.280 92 K HA -0.091 4.228 4.320 -0.002 0.000 0.202 92 K C 1.977 178.519 176.600 -0.097 0.000 1.047 92 K CA 1.220 57.465 56.287 -0.070 0.000 0.942 92 K CB -0.235 32.261 32.500 -0.008 0.000 0.739 92 K HN 0.571 nan 8.250 nan 0.000 0.457 93 S N 0.712 116.332 115.700 -0.134 0.000 2.603 93 S HA -0.035 4.434 4.470 -0.002 0.000 0.229 93 S C 0.148 174.644 174.600 -0.174 0.000 0.972 93 S CA -0.063 58.063 58.200 -0.124 0.000 0.935 93 S CB -0.316 62.831 63.200 -0.089 0.000 0.769 93 S HN 0.232 nan 8.310 nan 0.000 0.536 94 R N 0.794 121.152 120.500 -0.237 0.000 2.994 94 R HA -0.080 4.259 4.340 -0.002 0.000 0.267 94 R C -2.611 173.538 176.300 -0.251 0.000 0.914 94 R CA 0.411 56.377 56.100 -0.224 0.000 0.668 94 R CB -1.987 28.234 30.300 -0.131 0.000 1.524 94 R HN 0.485 nan 8.270 nan 0.000 0.478 95 P HA 0.009 nan 4.420 nan 0.000 0.272 95 P C 0.860 178.064 177.300 -0.161 0.000 1.240 95 P CA -0.447 62.469 63.100 -0.307 0.000 0.791 95 P CB 0.781 32.135 31.700 -0.577 0.000 0.978 96 V N 0.159 120.029 119.914 -0.074 0.000 2.490 96 V HA -0.149 3.970 4.120 -0.002 0.000 0.250 96 V C 0.606 176.635 176.094 -0.108 0.000 1.061 96 V CA 2.204 64.447 62.300 -0.095 0.000 1.064 96 V CB -0.945 30.828 31.823 -0.083 0.000 0.670 96 V HN 0.769 nan 8.190 nan 0.000 0.461 97 N N -1.631 117.058 118.700 -0.019 0.000 2.367 97 N HA 0.474 5.213 4.740 -0.002 0.000 0.278 97 N C -1.612 173.985 175.510 0.145 0.000 1.117 97 N CA 0.147 53.230 53.050 0.054 0.000 0.867 97 N CB 2.319 40.860 38.487 0.090 0.000 1.649 97 N HN 0.016 nan 8.380 nan 0.000 0.479 98 V N 1.695 121.701 119.914 0.153 0.000 2.808 98 V HA 0.890 5.008 4.120 -0.002 0.000 0.308 98 V C 0.149 176.366 176.094 0.205 0.000 1.099 98 V CA -0.215 62.215 62.300 0.218 0.000 0.920 98 V CB 1.306 33.182 31.823 0.088 0.000 1.014 98 V HN 0.772 nan 8.190 nan 0.000 0.425 99 G N 3.672 112.601 108.800 0.216 0.000 2.544 99 G HA2 0.166 4.125 3.960 -0.002 0.000 0.242 99 G HA3 0.166 4.125 3.960 -0.002 0.000 0.242 99 G C 0.582 175.569 174.900 0.144 0.000 1.247 99 G CA -0.119 45.092 45.100 0.184 0.000 0.840 99 G HN 0.849 nan 8.290 nan 0.000 0.578 100 N N 0.507 119.277 118.700 0.116 0.000 2.120 100 N HA -0.112 4.627 4.740 -0.002 0.000 0.188 100 N C 2.425 177.959 175.510 0.040 0.000 1.024 100 N CA 1.713 54.807 53.050 0.073 0.000 0.852 100 N CB -0.229 38.290 38.487 0.054 0.000 1.003 100 N HN 0.496 nan 8.380 nan 0.000 0.424 101 T N 0.529 115.090 114.554 0.012 0.000 2.857 101 T HA -0.037 4.312 4.350 -0.002 0.000 0.266 101 T C 2.244 176.912 174.700 -0.053 0.000 1.048 101 T CA 0.618 62.652 62.100 -0.110 0.000 1.139 101 T CB -0.353 68.310 68.868 -0.341 0.000 0.874 101 T HN 0.296 nan 8.240 nan 0.000 0.455 102 C N 1.265 120.621 119.300 0.093 0.000 2.413 102 C HA -0.040 4.419 4.460 -0.002 0.000 0.276 102 C C 2.873 177.946 174.990 0.138 0.000 1.236 102 C CA 0.603 59.714 59.018 0.155 0.000 1.735 102 C CB -0.924 26.926 27.740 0.182 0.000 2.031 102 C HN 0.529 nan 8.230 nan 0.000 0.474 103 R N 0.861 121.434 120.500 0.121 0.000 2.073 103 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 103 R C 2.497 178.851 176.300 0.091 0.000 1.134 103 R CA 1.608 57.770 56.100 0.102 0.000 0.952 103 R CB -0.430 29.914 30.300 0.074 0.000 0.850 103 R HN 0.511 nan 8.270 nan 0.000 0.433 104 R N -0.394 120.146 120.500 0.066 0.000 2.091 104 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 104 R C 2.169 178.516 176.300 0.079 0.000 1.136 104 R CA 1.900 58.036 56.100 0.059 0.000 0.959 104 R CB -0.590 29.722 30.300 0.020 0.000 0.856 104 R HN 0.406 nan 8.270 nan 0.000 0.437 105 G N 0.620 109.467 108.800 0.077 0.000 2.402 105 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.216 105 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.216 105 G C 1.458 176.462 174.900 0.173 0.000 1.162 105 G CA 0.712 45.880 45.100 0.113 0.000 0.777 105 G HN 0.275 nan 8.290 nan 0.000 0.539 106 I N 0.167 120.850 120.570 0.188 0.000 2.252 106 I HA -0.124 4.044 4.170 -0.002 0.000 0.245 106 I C 2.986 179.209 176.117 0.177 0.000 1.102 106 I CA 0.831 62.273 61.300 0.235 0.000 1.385 106 I CB -0.137 38.011 38.000 0.248 0.000 1.064 106 I HN 0.066 nan 8.210 nan 0.000 0.414 107 R N 0.195 120.758 120.500 0.105 0.000 2.115 107 R HA -0.116 4.223 4.340 -0.002 0.000 0.230 107 R C 2.393 178.711 176.300 0.031 0.000 1.111 107 R CA 0.744 56.849 56.100 0.009 0.000 0.976 107 R CB -0.392 29.987 30.300 0.132 0.000 0.870 107 R HN 0.356 nan 8.270 nan 0.000 0.445 108 R N 0.478 121.052 120.500 0.123 0.000 2.083 108 R HA -0.219 4.120 4.340 -0.002 0.000 0.237 108 R C 2.162 178.518 176.300 0.094 0.000 1.137 108 R CA 1.761 57.937 56.100 0.127 0.000 0.951 108 R CB -0.456 29.916 30.300 0.120 0.000 0.851 108 R HN 0.234 nan 8.270 nan 0.000 0.434 109 Y N 1.004 121.317 120.300 0.021 0.000 2.128 109 Y HA -0.206 4.343 4.550 -0.002 0.000 0.284 109 Y C 2.195 178.072 175.900 -0.039 0.000 1.154 109 Y CA 2.141 60.246 58.100 0.008 0.000 1.149 109 Y CB -0.332 38.146 38.460 0.029 0.000 0.976 109 Y HN 0.026 nan 8.280 nan 0.000 0.505 110 M N -0.968 118.441 119.600 -0.318 0.000 2.159 110 M HA -0.207 4.272 4.480 -0.002 0.000 0.263 110 M C 1.755 177.793 176.300 -0.437 0.000 1.063 110 M CA 2.161 57.173 55.300 -0.480 0.000 1.110 110 M CB -0.380 31.961 32.600 -0.431 0.000 1.374 110 M HN 0.425 nan 8.290 nan 0.000 0.411 111 H N -1.235 117.771 119.070 -0.107 0.000 2.418 111 H HA 0.067 4.622 4.556 -0.002 0.000 0.300 111 H C 1.470 176.749 175.328 -0.081 0.000 1.041 111 H CA 0.761 56.765 56.048 -0.074 0.000 1.364 111 H CB 0.371 30.115 29.762 -0.030 0.000 1.439 111 H HN 0.348 nan 8.280 nan 0.000 0.540 112 E N -0.330 119.890 120.200 0.033 0.000 2.452 112 E HA 0.121 4.470 4.350 -0.002 0.000 0.197 112 E C 1.093 177.668 176.600 -0.043 0.000 1.022 112 E CA 0.358 56.764 56.400 0.010 0.000 0.890 112 E CB 1.001 30.726 29.700 0.043 0.000 0.918 112 E HN 0.561 nan 8.360 nan 0.000 0.496 113 G N 2.266 110.978 108.800 -0.148 0.000 2.184 113 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.264 113 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.264 113 G C 0.551 175.464 174.900 0.022 0.000 0.975 113 G CA 0.699 45.686 45.100 -0.188 0.000 0.642 113 G HN 0.341 nan 8.290 nan 0.000 0.536 114 T N -0.742 113.863 114.554 0.085 0.000 2.832 114 T HA 0.516 4.865 4.350 -0.002 0.000 0.296 114 T C 1.381 176.223 174.700 0.237 0.000 0.968 114 T CA 0.696 62.877 62.100 0.136 0.000 1.107 114 T CB 1.559 70.486 68.868 0.097 0.000 0.916 114 T HN 0.851 nan 8.240 nan 0.000 0.517 115 T N -0.989 113.671 114.554 0.176 0.000 3.086 115 T HA 0.259 4.608 4.350 -0.002 0.000 0.250 115 T C 0.604 175.343 174.700 0.065 0.000 1.074 115 T CA -0.259 61.907 62.100 0.110 0.000 0.988 115 T CB 0.060 68.948 68.868 0.034 0.000 0.988 115 T HN 0.684 nan 8.240 nan 0.000 0.530 116 T N 1.147 115.753 114.554 0.087 0.000 2.909 116 T HA 0.680 5.029 4.350 -0.002 0.000 0.299 116 T C -1.087 173.668 174.700 0.093 0.000 1.073 116 T CA -0.501 61.648 62.100 0.081 0.000 0.999 116 T CB 1.523 70.431 68.868 0.066 0.000 1.098 116 T HN 0.420 nan 8.240 nan 0.000 0.477 117 A N 4.913 127.792 122.820 0.098 0.000 2.316 117 A HA 0.817 5.135 4.320 -0.002 0.000 0.284 117 A C -2.375 175.262 177.584 0.089 0.000 1.115 117 A CA -1.376 50.715 52.037 0.089 0.000 0.812 117 A CB 0.134 19.185 19.000 0.084 0.000 1.064 117 A HN 0.643 nan 8.150 nan 0.000 0.489 118 P HA 0.161 nan 4.420 nan 0.000 0.276 118 P C -0.830 176.531 177.300 0.102 0.000 1.244 118 P CA -0.265 62.890 63.100 0.092 0.000 0.801 118 P CB 0.383 32.125 31.700 0.070 0.000 1.006 119 Y N 1.253 121.578 120.300 0.041 0.000 2.717 119 Y HA 0.217 4.766 4.550 -0.002 0.000 0.330 119 Y C 0.102 176.029 175.900 0.046 0.000 1.217 119 Y CA 0.795 58.917 58.100 0.038 0.000 1.506 119 Y CB 0.196 38.661 38.460 0.009 0.000 1.268 119 Y HN 0.328 nan 8.280 nan 0.000 0.561 120 S N 5.220 120.416 115.700 -0.840 0.000 2.571 120 S HA 0.181 4.649 4.470 -0.002 0.000 0.284 120 S C 0.590 174.703 174.600 -0.811 0.000 1.128 120 S CA -0.655 57.088 58.200 -0.761 0.000 0.970 120 S CB 1.305 64.334 63.200 -0.285 0.000 1.039 120 S HN 0.954 nan 8.310 nan 0.000 0.485 121 E N 3.287 123.119 120.200 -0.612 0.000 2.130 121 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 121 E C 1.401 178.014 176.600 0.023 0.000 0.998 121 E CA 1.490 57.837 56.400 -0.088 0.000 0.806 121 E CB -0.347 29.370 29.700 0.028 0.000 0.738 121 E HN 0.837 nan 8.360 nan 0.000 0.459 122 G N 0.017 108.769 108.800 -0.081 0.000 3.124 122 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.212 122 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.212 122 G C 0.289 175.142 174.900 -0.078 0.000 1.181 122 G CA -0.100 44.953 45.100 -0.079 0.000 0.803 122 G HN 0.107 nan 8.290 nan 0.000 0.529 123 D N 0.523 120.894 120.400 -0.048 0.000 2.370 123 D HA 0.260 4.899 4.640 -0.002 0.000 0.230 123 D C 1.826 178.176 176.300 0.083 0.000 1.143 123 D CA 0.066 54.058 54.000 -0.013 0.000 0.834 123 D CB 0.563 41.382 40.800 0.031 0.000 0.944 123 D HN 0.242 nan 8.370 nan 0.000 0.504 124 A N 0.111 122.862 122.820 -0.115 0.000 2.411 124 A HA 0.482 4.800 4.320 -0.002 0.000 0.251 124 A C 1.286 178.952 177.584 0.136 0.000 1.317 124 A CA -0.249 51.700 52.037 -0.146 0.000 0.904 124 A CB -0.194 18.559 19.000 -0.412 0.000 0.993 124 A HN 0.197 nan 8.150 nan 0.000 0.504 125 G N 0.050 108.969 108.800 0.200 0.000 2.634 125 G HA2 0.289 4.247 3.960 -0.002 0.000 0.255 125 G HA3 0.289 4.247 3.960 -0.002 0.000 0.255 125 G C 0.515 175.489 174.900 0.123 0.000 1.205 125 G CA 0.051 45.274 45.100 0.205 0.000 0.884 125 G HN 0.499 nan 8.290 nan 0.000 0.549 126 N N -0.639 118.089 118.700 0.046 0.000 2.383 126 N HA 0.050 4.789 4.740 -0.002 0.000 0.192 126 N C 1.758 177.177 175.510 -0.151 0.000 1.141 126 N CA 0.682 53.697 53.050 -0.058 0.000 0.851 126 N CB 0.122 38.585 38.487 -0.040 0.000 0.976 126 N HN 0.488 nan 8.380 nan 0.000 0.465 127 G N -0.136 108.562 108.800 -0.170 0.000 2.448 127 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.219 127 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.219 127 G C 1.446 176.118 174.900 -0.379 0.000 1.127 127 G CA 0.800 45.789 45.100 -0.184 0.000 0.766 127 G HN 0.544 nan 8.290 nan 0.000 0.552 128 A N 0.815 123.203 122.820 -0.719 0.000 1.911 128 A HA 0.547 4.865 4.320 -0.002 0.000 0.212 128 A C 2.734 180.184 177.584 -0.223 0.000 1.189 128 A CA 1.543 53.340 52.037 -0.401 0.000 0.639 128 A CB -0.564 18.215 19.000 -0.368 0.000 0.839 128 A HN 0.603 nan 8.150 nan 0.000 0.449 129 A N 0.852 123.543 122.820 -0.215 0.000 1.933 129 A HA -0.154 4.164 4.320 -0.002 0.000 0.218 129 A C 2.259 179.754 177.584 -0.149 0.000 1.175 129 A CA 1.891 53.839 52.037 -0.149 0.000 0.628 129 A CB -0.811 18.114 19.000 -0.125 0.000 0.814 129 A HN 0.821 nan 8.150 nan 0.000 0.444 130 M N -0.169 119.339 119.600 -0.153 0.000 2.446 130 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 130 M C 1.354 177.563 176.300 -0.152 0.000 1.066 130 M CA 2.070 57.285 55.300 -0.141 0.000 1.087 130 M CB -0.342 32.184 32.600 -0.123 0.000 1.406 130 M HN 0.449 nan 8.290 nan 0.000 0.459 131 R N -1.124 119.284 120.500 -0.153 0.000 2.546 131 R HA 0.319 4.658 4.340 -0.002 0.000 0.320 131 R C 0.940 177.165 176.300 -0.124 0.000 1.021 131 R CA -0.222 55.792 56.100 -0.144 0.000 1.088 131 R CB -0.732 29.484 30.300 -0.140 0.000 1.278 131 R HN 0.288 nan 8.270 nan 0.000 0.557 132 C N 0.616 119.834 119.300 -0.137 0.000 2.448 132 C HA 0.021 4.480 4.460 -0.002 0.000 0.280 132 C C 2.287 177.184 174.990 -0.154 0.000 1.398 132 C CA 0.120 59.065 59.018 -0.123 0.000 1.774 132 C CB -0.804 26.859 27.740 -0.128 0.000 1.888 132 C HN 0.587 nan 8.230 nan 0.000 0.519 133 L N 2.580 123.664 121.223 -0.232 0.000 2.012 133 L HA -0.062 4.277 4.340 -0.002 0.000 0.210 133 L C -0.643 176.074 176.870 -0.256 0.000 1.073 133 L CA 2.479 57.142 54.840 -0.295 0.000 0.748 133 L CB -1.822 39.952 42.059 -0.477 0.000 0.891 133 L HN 0.115 nan 8.230 nan 0.000 0.431 134 P HA -0.141 nan 4.420 nan 0.000 0.216 134 P C 1.530 178.842 177.300 0.021 0.000 1.150 134 P CA 2.009 65.051 63.100 -0.098 0.000 0.837 134 P CB -0.231 31.454 31.700 -0.025 0.000 0.786 135 A N -0.147 122.694 122.820 0.035 0.000 1.969 135 A HA -0.059 4.259 4.320 -0.002 0.000 0.218 135 A C 2.296 179.920 177.584 0.067 0.000 1.169 135 A CA 1.896 54.016 52.037 0.138 0.000 0.635 135 A CB -1.509 17.573 19.000 0.137 0.000 0.810 135 A HN 0.195 nan 8.150 nan 0.000 0.445 136 A N -0.072 122.735 122.820 -0.021 0.000 1.873 136 A HA -0.011 4.307 4.320 -0.002 0.000 0.215 136 A C 2.143 179.788 177.584 0.101 0.000 1.186 136 A CA 1.429 53.458 52.037 -0.014 0.000 0.616 136 A CB -0.603 18.344 19.000 -0.088 0.000 0.823 136 A HN 0.461 nan 8.150 nan 0.000 0.442 137 L N -0.759 120.472 121.223 0.014 0.000 2.083 137 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 137 L C 2.956 179.823 176.870 -0.005 0.000 1.083 137 L CA 1.067 55.907 54.840 -0.001 0.000 0.752 137 L CB -0.500 41.563 42.059 0.008 0.000 0.899 137 L HN 0.426 nan 8.230 nan 0.000 0.433 138 A N -0.388 122.459 122.820 0.045 0.000 2.119 138 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 138 A C 2.058 179.530 177.584 -0.186 0.000 1.153 138 A CA 1.696 53.782 52.037 0.081 0.000 0.692 138 A CB -0.622 18.567 19.000 0.315 0.000 0.799 138 A HN 0.508 nan 8.150 nan 0.000 0.458 139 T N -3.364 110.984 114.554 -0.344 0.000 3.085 139 T HA 0.354 4.702 4.350 -0.002 0.000 0.264 139 T C 1.393 175.735 174.700 -0.596 0.000 1.019 139 T CA 0.014 61.632 62.100 -0.804 0.000 0.910 139 T CB -0.296 68.222 68.868 -0.584 0.000 1.059 139 T HN 0.205 nan 8.240 nan 0.000 0.542 140 L N 1.076 122.008 121.223 -0.485 0.000 2.043 140 L HA 0.033 4.371 4.340 -0.002 0.000 0.212 140 L C 2.778 179.388 176.870 -0.434 0.000 1.075 140 L CA 1.771 56.232 54.840 -0.631 0.000 0.752 140 L CB -0.582 41.239 42.059 -0.397 0.000 0.891 140 L HN 0.544 nan 8.230 nan 0.000 0.432 141 G N -1.968 106.650 108.800 -0.304 0.000 2.985 141 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.209 141 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.209 141 G C 0.066 174.952 174.900 -0.023 0.000 1.165 141 G CA 0.084 45.114 45.100 -0.116 0.000 0.776 141 G HN 0.700 nan 8.290 nan 0.000 0.541 142 H N -2.511 116.467 119.070 -0.154 0.000 2.490 142 H HA 0.380 4.935 4.556 -0.002 0.000 0.230 142 H C -2.165 173.062 175.328 -0.168 0.000 1.417 142 H CA -1.780 54.175 56.048 -0.155 0.000 1.449 142 H CB 1.352 31.008 29.762 -0.176 0.000 1.649 142 H HN -0.049 nan 8.280 nan 0.000 0.519 143 P HA -0.125 nan 4.420 nan 0.000 0.226 143 P C 1.461 178.713 177.300 -0.080 0.000 1.153 143 P CA 1.249 64.319 63.100 -0.050 0.000 0.777 143 P CB 0.244 31.950 31.700 0.010 0.000 0.794 144 A N 0.565 123.346 122.820 -0.066 0.000 2.070 144 A HA -0.173 4.145 4.320 -0.002 0.000 0.220 144 A C 1.820 179.343 177.584 -0.101 0.000 1.159 144 A CA 1.706 53.708 52.037 -0.058 0.000 0.656 144 A CB -1.012 17.973 19.000 -0.024 0.000 0.800 144 A HN 0.078 nan 8.150 nan 0.000 0.453 145 D N -0.846 119.429 120.400 -0.208 0.000 2.347 145 D HA -0.007 4.632 4.640 -0.002 0.000 0.213 145 D C 1.694 177.724 176.300 -0.449 0.000 0.985 145 D CA 0.332 54.069 54.000 -0.439 0.000 0.879 145 D CB -0.072 40.177 40.800 -0.918 0.000 0.919 145 D HN 0.382 nan 8.370 nan 0.000 0.526 146 L N 1.502 122.540 121.223 -0.308 0.000 1.989 146 L HA -0.178 4.160 4.340 -0.002 0.000 0.211 146 L C 2.108 178.904 176.870 -0.125 0.000 1.071 146 L CA 1.940 56.625 54.840 -0.258 0.000 0.749 146 L CB -0.512 41.323 42.059 -0.372 0.000 0.890 146 L HN -0.054 nan 8.230 nan 0.000 0.431 147 E N -0.472 119.672 120.200 -0.093 0.000 2.031 147 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 147 E C -0.498 176.133 176.600 0.051 0.000 0.994 147 E CA 1.662 58.045 56.400 -0.029 0.000 0.800 147 E CB -0.868 28.817 29.700 -0.024 0.000 0.752 147 E HN 0.422 nan 8.360 nan 0.000 0.447 148 P HA -0.158 nan 4.420 nan 0.000 0.216 148 P C 0.722 178.201 177.300 0.298 0.000 1.150 148 P CA 1.241 64.455 63.100 0.190 0.000 0.837 148 P CB -0.305 31.539 31.700 0.241 0.000 0.786 149 W N -0.378 120.914 121.300 -0.014 0.000 2.409 149 W HA -0.034 4.625 4.660 -0.002 0.000 0.299 149 W C 2.467 178.966 176.519 -0.034 0.000 1.203 149 W CA 0.297 57.631 57.345 -0.018 0.000 1.298 149 W CB -1.785 27.669 29.460 -0.010 0.000 1.127 149 W HN -0.255 nan 8.180 nan 0.000 0.528 150 V N 0.447 120.470 119.914 0.182 0.000 2.295 150 V HA -0.288 3.830 4.120 -0.002 0.000 0.246 150 V C 2.353 178.481 176.094 0.056 0.000 1.049 150 V CA 1.370 63.710 62.300 0.067 0.000 1.024 150 V CB -1.013 30.803 31.823 -0.012 0.000 0.648 150 V HN 0.080 nan 8.190 nan 0.000 0.447 151 L N -0.227 121.036 121.223 0.067 0.000 2.093 151 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 151 L C 2.682 179.590 176.870 0.065 0.000 1.085 151 L CA 2.205 57.084 54.840 0.065 0.000 0.755 151 L CB -1.223 40.877 42.059 0.068 0.000 0.904 151 L HN 0.407 nan 8.230 nan 0.000 0.435 152 A N 0.471 123.327 122.820 0.059 0.000 1.883 152 A HA -0.288 4.030 4.320 -0.002 0.000 0.217 152 A C 2.060 179.645 177.584 0.001 0.000 1.186 152 A CA 1.995 54.043 52.037 0.019 0.000 0.624 152 A CB -0.545 18.440 19.000 -0.024 0.000 0.822 152 A HN 0.611 nan 8.150 nan 0.000 0.444 153 Q N 0.040 119.840 119.800 0.000 0.000 2.079 153 Q HA 0.116 4.455 4.340 -0.002 0.000 0.200 153 Q C 1.862 177.916 176.000 0.090 0.000 0.974 153 Q CA 2.249 58.056 55.803 0.006 0.000 0.840 153 Q CB -0.954 27.789 28.738 0.008 0.000 0.898 153 Q HN 0.469 nan 8.270 nan 0.000 0.430 154 A N 1.106 123.972 122.820 0.076 0.000 1.877 154 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 154 A C 2.166 179.836 177.584 0.144 0.000 1.186 154 A CA 1.435 53.523 52.037 0.085 0.000 0.620 154 A CB -0.424 18.606 19.000 0.051 0.000 0.822 154 A HN 0.276 nan 8.150 nan 0.000 0.443 155 R N -0.314 120.259 120.500 0.123 0.000 2.285 155 R HA 0.050 4.389 4.340 -0.002 0.000 0.213 155 R C 1.736 178.114 176.300 0.131 0.000 1.068 155 R CA 0.622 56.802 56.100 0.133 0.000 1.004 155 R CB -0.736 29.625 30.300 0.103 0.000 0.873 155 R HN 0.673 nan 8.270 nan 0.000 0.467 156 I N 0.547 121.193 120.570 0.126 0.000 2.248 156 I HA -0.308 3.861 4.170 -0.002 0.000 0.248 156 I C 2.131 178.361 176.117 0.190 0.000 1.107 156 I CA 2.127 63.507 61.300 0.134 0.000 1.373 156 I CB -0.240 37.839 38.000 0.133 0.000 1.055 156 I HN 0.260 nan 8.210 nan 0.000 0.418 157 T N -4.599 110.102 114.554 0.244 0.000 2.989 157 T HA 0.149 4.498 4.350 -0.002 0.000 0.250 157 T C 0.362 175.149 174.700 0.145 0.000 0.981 157 T CA -0.158 62.083 62.100 0.234 0.000 0.980 157 T CB 0.082 69.157 68.868 0.345 0.000 1.133 157 T HN 0.114 nan 8.240 nan 0.000 0.489 158 H N 1.460 120.586 119.070 0.094 0.000 2.658 158 H HA 0.682 5.237 4.556 -0.002 0.000 0.337 158 H C -1.098 174.301 175.328 0.120 0.000 1.009 158 H CA -0.961 55.144 56.048 0.096 0.000 1.231 158 H CB 1.198 31.014 29.762 0.091 0.000 1.508 158 H HN 0.106 nan 8.280 nan 0.000 0.517 159 N N 2.920 121.748 118.700 0.212 0.000 2.626 159 N HA 0.126 4.865 4.740 -0.002 0.000 0.249 159 N C -1.694 174.003 175.510 0.311 0.000 1.021 159 N CA -0.267 52.919 53.050 0.227 0.000 0.886 159 N CB 0.423 39.018 38.487 0.181 0.000 1.149 159 N HN 0.710 nan 8.380 nan 0.000 0.517 160 H N 3.135 122.348 119.070 0.238 0.000 3.086 160 H HA 0.290 4.844 4.556 -0.002 0.000 0.353 160 H C -2.256 173.201 175.328 0.216 0.000 1.134 160 H CA -1.068 55.150 56.048 0.283 0.000 1.248 160 H CB 2.545 32.433 29.762 0.210 0.000 1.878 160 H HN 0.188 nan 8.280 nan 0.000 0.527 161 P HA -0.101 nan 4.420 nan 0.000 0.216 161 P C 1.729 179.158 177.300 0.215 0.000 1.150 161 P CA 1.054 64.218 63.100 0.107 0.000 0.837 161 P CB 0.447 32.119 31.700 -0.047 0.000 0.786 162 L N -1.260 120.193 121.223 0.385 0.000 2.056 162 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 162 L C 2.625 179.706 176.870 0.350 0.000 1.078 162 L CA 1.656 56.685 54.840 0.315 0.000 0.749 162 L CB -1.199 40.958 42.059 0.162 0.000 0.901 162 L HN 0.067 nan 8.230 nan 0.000 0.433 163 S N -0.021 115.858 115.700 0.298 0.000 2.356 163 S HA -0.207 4.261 4.470 -0.002 0.000 0.223 163 S C 1.631 176.320 174.600 0.148 0.000 1.032 163 S CA 1.694 60.007 58.200 0.189 0.000 1.005 163 S CB -0.220 63.098 63.200 0.197 0.000 0.867 163 S HN 0.384 nan 8.310 nan 0.000 0.449 164 D N 1.620 122.130 120.400 0.183 0.000 2.106 164 D HA -0.082 4.557 4.640 -0.002 0.000 0.191 164 D C 2.273 178.639 176.300 0.109 0.000 0.997 164 D CA 1.555 55.636 54.000 0.135 0.000 0.834 164 D CB -0.844 40.045 40.800 0.149 0.000 0.956 164 D HN 0.516 nan 8.370 nan 0.000 0.448 165 A N 1.017 123.938 122.820 0.168 0.000 1.877 165 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 165 A C 2.337 179.911 177.584 -0.017 0.000 1.186 165 A CA 2.461 54.583 52.037 0.142 0.000 0.620 165 A CB -0.853 18.367 19.000 0.367 0.000 0.822 165 A HN 0.245 nan 8.150 nan 0.000 0.443 166 A N -0.887 121.904 122.820 -0.048 0.000 1.883 166 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 166 A C 2.337 179.842 177.584 -0.132 0.000 1.186 166 A CA 1.749 53.672 52.037 -0.190 0.000 0.624 166 A CB -1.386 17.559 19.000 -0.090 0.000 0.822 166 A HN 0.604 nan 8.150 nan 0.000 0.444 167 C N -1.440 117.818 119.300 -0.070 0.000 2.413 167 C HA -0.113 4.346 4.460 -0.002 0.000 0.276 167 C C 2.541 177.474 174.990 -0.094 0.000 1.236 167 C CA 1.300 60.271 59.018 -0.078 0.000 1.735 167 C CB -1.400 26.316 27.740 -0.040 0.000 2.031 167 C HN 0.661 nan 8.230 nan 0.000 0.474 168 L N 0.714 121.895 121.223 -0.071 0.000 2.093 168 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 168 L C 2.524 179.322 176.870 -0.121 0.000 1.085 168 L CA 2.093 56.880 54.840 -0.088 0.000 0.755 168 L CB -1.188 40.842 42.059 -0.048 0.000 0.904 168 L HN 0.310 nan 8.230 nan 0.000 0.435 169 T N -0.247 114.236 114.554 -0.119 0.000 2.708 169 T HA -0.178 4.170 4.350 -0.002 0.000 0.266 169 T C 1.964 176.578 174.700 -0.144 0.000 1.037 169 T CA 1.844 63.869 62.100 -0.125 0.000 1.146 169 T CB -0.322 68.447 68.868 -0.166 0.000 0.865 169 T HN 0.282 nan 8.240 nan 0.000 0.435 170 L N 0.627 121.748 121.223 -0.170 0.000 2.046 170 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 170 L C 3.022 179.776 176.870 -0.193 0.000 1.077 170 L CA 1.403 56.130 54.840 -0.188 0.000 0.747 170 L CB -0.989 40.956 42.059 -0.190 0.000 0.896 170 L HN 0.354 nan 8.230 nan 0.000 0.432 171 G N -0.314 108.363 108.800 -0.204 0.000 2.418 171 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 171 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 171 G C 1.754 176.435 174.900 -0.366 0.000 1.158 171 G CA 0.520 45.457 45.100 -0.273 0.000 0.771 171 G HN 0.264 nan 8.290 nan 0.000 0.545 172 R N -0.592 119.720 120.500 -0.315 0.000 2.092 172 R HA 0.120 4.459 4.340 -0.002 0.000 0.231 172 R C 2.748 178.852 176.300 -0.326 0.000 1.119 172 R CA 1.220 57.102 56.100 -0.363 0.000 0.970 172 R CB -0.287 29.867 30.300 -0.245 0.000 0.864 172 R HN 0.350 nan 8.270 nan 0.000 0.440 173 M N -0.209 119.314 119.600 -0.127 0.000 2.086 173 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 173 M C 2.221 178.500 176.300 -0.036 0.000 1.067 173 M CA 1.452 56.755 55.300 0.006 0.000 1.116 173 M CB -0.157 32.404 32.600 -0.065 0.000 1.348 173 M HN -0.004 nan 8.290 nan 0.000 0.407 174 V N -0.314 119.540 119.914 -0.101 0.000 2.332 174 V HA -0.334 3.784 4.120 -0.002 0.000 0.248 174 V C 2.138 178.250 176.094 0.030 0.000 1.055 174 V CA 1.971 64.235 62.300 -0.060 0.000 1.038 174 V CB -1.056 30.720 31.823 -0.079 0.000 0.651 174 V HN 0.506 nan 8.190 nan 0.000 0.450 175 H N -1.457 117.503 119.070 -0.183 0.000 2.353 175 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 175 H C 2.466 177.715 175.328 -0.131 0.000 1.090 175 H CA 1.541 57.473 56.048 -0.193 0.000 1.327 175 H CB 0.027 29.625 29.762 -0.273 0.000 1.383 175 H HN 0.516 nan 8.280 nan 0.000 0.508 176 H N 0.590 119.704 119.070 0.073 0.000 2.290 176 H HA -0.116 4.438 4.556 -0.002 0.000 0.298 176 H C 2.624 177.958 175.328 0.009 0.000 1.087 176 H CA 1.038 57.104 56.048 0.031 0.000 1.291 176 H CB -0.368 29.414 29.762 0.033 0.000 1.369 176 H HN 0.294 nan 8.280 nan 0.000 0.492 177 L N 0.074 121.372 121.223 0.125 0.000 2.027 177 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 177 L C 2.643 179.521 176.870 0.014 0.000 1.074 177 L CA 0.985 55.855 54.840 0.050 0.000 0.745 177 L CB -0.366 41.691 42.059 -0.002 0.000 0.898 177 L HN 0.162 nan 8.230 nan 0.000 0.433 178 I N -0.242 120.324 120.570 -0.007 0.000 2.394 178 I HA -0.150 4.019 4.170 -0.002 0.000 0.251 178 I C 2.360 178.457 176.117 -0.033 0.000 1.136 178 I CA 1.178 62.460 61.300 -0.031 0.000 1.425 178 I CB -0.682 37.282 38.000 -0.060 0.000 1.079 178 I HN 0.273 nan 8.210 nan 0.000 0.425 179 G N 0.071 108.856 108.800 -0.025 0.000 2.848 179 G HA2 0.126 4.085 3.960 -0.002 0.000 0.208 179 G HA3 0.126 4.085 3.960 -0.002 0.000 0.208 179 G C 1.352 176.260 174.900 0.012 0.000 1.152 179 G CA 0.553 45.643 45.100 -0.017 0.000 0.789 179 G HN 0.559 nan 8.290 nan 0.000 0.531 180 G N -0.095 108.718 108.800 0.022 0.000 2.136 180 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.242 180 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.242 180 G C 1.085 176.004 174.900 0.031 0.000 0.989 180 G CA 0.395 45.509 45.100 0.023 0.000 0.682 180 G HN 0.550 nan 8.290 nan 0.000 0.522 181 R N 0.252 120.782 120.500 0.051 0.000 2.300 181 R HA 0.425 4.764 4.340 -0.002 0.000 0.199 181 R C 1.600 177.912 176.300 0.019 0.000 0.920 181 R CA 0.639 56.760 56.100 0.036 0.000 1.046 181 R CB 0.244 30.580 30.300 0.060 0.000 0.984 181 R HN 1.499 nan 8.270 nan 0.000 0.493 182 G N 1.152 109.980 108.800 0.045 0.000 2.828 182 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.463 182 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.463 182 G C 0.365 175.315 174.900 0.083 0.000 1.394 182 G CA -0.011 45.117 45.100 0.048 0.000 0.862 182 G HN 0.195 nan 8.290 nan 0.000 0.540 183 M N 0.088 119.753 119.600 0.108 0.000 2.202 183 M HA -0.055 4.424 4.480 -0.002 0.000 0.262 183 M C 2.505 178.895 176.300 0.150 0.000 1.063 183 M CA 2.640 58.060 55.300 0.201 0.000 1.097 183 M CB -0.266 32.406 32.600 0.120 0.000 1.382 183 M HN 0.683 nan 8.290 nan 0.000 0.413 184 K N 0.304 120.729 120.400 0.042 0.000 2.032 184 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 184 K C 1.754 178.317 176.600 -0.061 0.000 1.048 184 K CA 1.701 57.975 56.287 -0.023 0.000 0.927 184 K CB -0.238 32.242 32.500 -0.033 0.000 0.712 184 K HN 0.437 nan 8.250 nan 0.000 0.441 185 A N 0.784 123.542 122.820 -0.104 0.000 1.972 185 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 185 A C 2.429 179.863 177.584 -0.251 0.000 1.169 185 A CA 1.606 53.459 52.037 -0.307 0.000 0.635 185 A CB -0.860 17.825 19.000 -0.524 0.000 0.810 185 A HN 0.577 nan 8.150 nan 0.000 0.446 186 C N -1.069 118.251 119.300 0.033 0.000 2.440 186 C HA -0.030 4.429 4.460 -0.002 0.000 0.278 186 C C 2.803 177.988 174.990 0.325 0.000 1.295 186 C CA 0.858 60.036 59.018 0.268 0.000 1.738 186 C CB -1.305 26.703 27.740 0.447 0.000 1.987 186 C HN 0.600 nan 8.230 nan 0.000 0.492 187 R N 0.910 121.472 120.500 0.103 0.000 2.081 187 R HA -0.138 4.200 4.340 -0.002 0.000 0.235 187 R C 2.071 178.307 176.300 -0.108 0.000 1.131 187 R CA 1.471 57.414 56.100 -0.262 0.000 0.960 187 R CB -0.296 29.757 30.300 -0.412 0.000 0.856 187 R HN 0.660 nan 8.270 nan 0.000 0.436 188 E N 0.127 120.282 120.200 -0.076 0.000 2.077 188 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 188 E C 1.878 178.472 176.600 -0.009 0.000 0.989 188 E CA 1.044 57.409 56.400 -0.060 0.000 0.800 188 E CB 0.041 29.694 29.700 -0.079 0.000 0.746 188 E HN 0.188 nan 8.360 nan 0.000 0.452 189 E N 0.886 121.108 120.200 0.036 0.000 2.051 189 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 189 E C 1.896 178.542 176.600 0.076 0.000 0.991 189 E CA 1.390 57.847 56.400 0.095 0.000 0.799 189 E CB -0.267 29.549 29.700 0.193 0.000 0.748 189 E HN 0.234 nan 8.360 nan 0.000 0.449 190 A N 0.455 123.355 122.820 0.133 0.000 1.933 190 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 190 A C 2.127 179.783 177.584 0.119 0.000 1.175 190 A CA 1.906 54.044 52.037 0.168 0.000 0.628 190 A CB -0.849 18.388 19.000 0.396 0.000 0.814 190 A HN 0.322 nan 8.150 nan 0.000 0.444 191 N N -0.485 118.227 118.700 0.020 0.000 2.244 191 N HA -0.100 4.638 4.740 -0.002 0.000 0.183 191 N C 1.834 177.203 175.510 -0.235 0.000 1.016 191 N CA 1.241 54.198 53.050 -0.156 0.000 0.866 191 N CB -0.256 38.097 38.487 -0.222 0.000 0.980 191 N HN 0.508 nan 8.380 nan 0.000 0.430 192 R N -0.357 120.104 120.500 -0.065 0.000 2.081 192 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 192 R C 1.926 178.243 176.300 0.028 0.000 1.131 192 R CA 1.098 57.208 56.100 0.017 0.000 0.960 192 R CB -0.522 29.801 30.300 0.039 0.000 0.856 192 R HN 0.224 nan 8.270 nan 0.000 0.436 193 L N 0.719 121.948 121.223 0.010 0.000 2.012 193 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 193 L C 2.053 179.003 176.870 0.134 0.000 1.073 193 L CA 1.656 56.501 54.840 0.009 0.000 0.748 193 L CB -0.408 41.572 42.059 -0.131 0.000 0.891 193 L HN -0.084 nan 8.230 nan 0.000 0.431 194 V N -0.556 119.445 119.914 0.145 0.000 2.407 194 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 194 V C 2.377 178.600 176.094 0.215 0.000 1.055 194 V CA 2.187 64.626 62.300 0.233 0.000 1.049 194 V CB -1.007 30.912 31.823 0.160 0.000 0.662 194 V HN 0.624 nan 8.190 nan 0.000 0.455 195 H N -0.802 118.324 119.070 0.094 0.000 2.423 195 H HA -0.170 4.385 4.556 -0.002 0.000 0.297 195 H C 2.463 177.796 175.328 0.008 0.000 1.075 195 H CA 1.378 57.451 56.048 0.042 0.000 1.342 195 H CB 0.280 30.053 29.762 0.018 0.000 1.395 195 H HN 0.456 nan 8.280 nan 0.000 0.530 196 Q N 0.340 120.196 119.800 0.093 0.000 2.083 196 Q HA -0.092 4.247 4.340 -0.002 0.000 0.198 196 Q C -0.188 175.664 176.000 -0.247 0.000 0.969 196 Q CA 1.000 56.715 55.803 -0.147 0.000 0.838 196 Q CB 0.600 29.177 28.738 -0.268 0.000 0.900 196 Q HN 0.484 nan 8.270 nan 0.000 0.436 197 H N -0.209 119.016 119.070 0.259 0.000 3.036 197 H HA 0.162 4.716 4.556 -0.002 0.000 0.295 197 H C 0.155 175.653 175.328 0.284 0.000 1.124 197 H CA -0.253 55.958 56.048 0.271 0.000 1.507 197 H CB 1.091 31.081 29.762 0.380 0.000 1.591 197 H HN 0.353 nan 8.280 nan 0.000 0.510 198 R N 0.714 121.389 120.500 0.292 0.000 2.159 198 R HA -0.112 4.227 4.340 -0.002 0.000 0.237 198 R C 0.003 176.495 176.300 0.319 0.000 1.131 198 R CA 1.428 57.670 56.100 0.237 0.000 0.982 198 R CB 0.065 30.430 30.300 0.109 0.000 0.868 198 R HN 0.144 nan 8.270 nan 0.000 0.453 199 D N 0.597 121.132 120.400 0.226 0.000 2.263 199 D HA -0.115 4.524 4.640 -0.002 0.000 0.208 199 D C 1.084 177.440 176.300 0.094 0.000 0.971 199 D CA 0.908 55.000 54.000 0.153 0.000 0.867 199 D CB -0.204 40.569 40.800 -0.045 0.000 0.929 199 D HN 0.240 nan 8.370 nan 0.000 0.492 200 F N 1.003 121.092 119.950 0.232 0.000 2.699 200 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 200 F C 1.190 177.158 175.800 0.279 0.000 1.154 200 F CA 0.190 58.307 58.000 0.195 0.000 1.457 200 F CB -0.776 38.343 39.000 0.200 0.000 1.106 200 F HN 0.113 nan 8.300 nan 0.000 0.585 201 H N 0.085 119.346 119.070 0.319 0.000 3.064 201 H HA -0.116 4.439 4.556 -0.002 0.000 0.329 201 H C 0.212 175.682 175.328 0.237 0.000 1.020 201 H CA 0.286 56.445 56.048 0.186 0.000 1.402 201 H CB 0.040 29.835 29.762 0.056 0.000 1.379 201 H HN 0.362 nan 8.280 nan 0.000 0.594 202 F N -0.221 119.780 119.950 0.084 0.000 2.838 202 F HA 0.483 5.009 4.527 -0.002 0.000 0.329 202 F C -0.663 175.211 175.800 0.123 0.000 1.116 202 F CA -0.827 57.222 58.000 0.082 0.000 1.155 202 F CB 0.657 39.760 39.000 0.172 0.000 1.106 202 F HN 0.259 nan 8.300 nan 0.000 0.538 203 E N 3.321 123.413 120.200 -0.181 0.000 2.256 203 E HA 0.362 4.710 4.350 -0.002 0.000 0.268 203 E C -2.521 174.076 176.600 -0.004 0.000 0.877 203 E CA -1.746 54.617 56.400 -0.062 0.000 0.757 203 E CB 1.833 31.445 29.700 -0.147 0.000 1.183 203 E HN 0.051 nan 8.360 nan 0.000 0.418 204 P HA 0.059 nan 4.420 nan 0.000 0.269 204 P C -0.556 176.751 177.300 0.012 0.000 1.209 204 P CA -0.277 62.837 63.100 0.024 0.000 0.776 204 P CB 0.386 32.095 31.700 0.015 0.000 0.876 205 Y N 2.604 122.786 120.300 -0.197 0.000 2.402 205 Y HA 0.062 4.611 4.550 -0.002 0.000 0.333 205 Y C 1.205 176.984 175.900 -0.203 0.000 1.076 205 Y CA 0.037 57.948 58.100 -0.315 0.000 1.299 205 Y CB 0.747 38.661 38.460 -0.910 0.000 1.197 205 Y HN 0.203 nan 8.280 nan 0.000 0.517 206 K N 4.246 124.237 120.400 -0.682 0.000 2.393 206 K HA 0.215 4.533 4.320 -0.002 0.000 0.193 206 K C 1.193 177.399 176.600 -0.656 0.000 1.026 206 K CA 0.622 56.603 56.287 -0.510 0.000 1.064 206 K CB -0.019 32.308 32.500 -0.288 0.000 0.833 206 K HN 1.051 nan 8.250 nan 0.000 0.521 207 G N 2.121 110.116 108.800 -1.343 0.000 2.147 207 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.244 207 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.244 207 G C -0.302 174.430 174.900 -0.280 0.000 1.005 207 G CA -0.087 44.575 45.100 -0.729 0.000 0.713 207 G HN 0.189 nan 8.290 nan 0.000 0.515 208 Q N 0.290 119.933 119.800 -0.262 0.000 2.278 208 Q HA 0.618 4.957 4.340 -0.002 0.000 0.257 208 Q C 0.706 176.737 176.000 0.051 0.000 0.928 208 Q CA 0.308 56.074 55.803 -0.061 0.000 0.932 208 Q CB 1.603 30.312 28.738 -0.048 0.000 1.221 208 Q HN 0.840 nan 8.270 nan 0.000 0.434 209 S N -0.948 114.793 115.700 0.068 0.000 3.073 209 S HA 0.127 4.595 4.470 -0.002 0.000 0.252 209 S C 0.442 175.058 174.600 0.026 0.000 0.953 209 S CA -0.362 57.892 58.200 0.090 0.000 1.105 209 S CB 0.095 63.375 63.200 0.134 0.000 1.070 209 S HN 0.478 nan 8.310 nan 0.000 0.574 210 S N 1.328 117.045 115.700 0.029 0.000 2.617 210 S HA 0.653 5.122 4.470 -0.002 0.000 0.255 210 S C 1.418 176.027 174.600 0.015 0.000 1.318 210 S CA -0.085 58.119 58.200 0.007 0.000 0.978 210 S CB 0.532 63.759 63.200 0.045 0.000 0.961 210 S HN 0.907 nan 8.310 nan 0.000 0.582 211 A N -0.247 122.575 122.820 0.004 0.000 2.209 211 A HA 0.137 4.456 4.320 -0.002 0.000 0.212 211 A C 0.594 178.242 177.584 0.106 0.000 1.158 211 A CA 0.168 52.218 52.037 0.022 0.000 0.742 211 A CB -0.923 18.082 19.000 0.009 0.000 0.790 211 A HN 0.811 nan 8.150 nan 0.000 0.472 212 Y N 0.200 120.486 120.300 -0.023 0.000 2.721 212 Y HA 0.098 4.646 4.550 -0.002 0.000 0.329 212 Y C 1.107 177.003 175.900 -0.007 0.000 1.211 212 Y CA -0.931 57.153 58.100 -0.028 0.000 1.512 212 Y CB 0.232 38.666 38.460 -0.044 0.000 1.249 212 Y HN 0.201 nan 8.280 nan 0.000 0.549 213 I N 5.735 126.211 120.570 -0.158 0.000 2.335 213 I HA -0.260 3.908 4.170 -0.002 0.000 0.251 213 I C 1.707 177.687 176.117 -0.228 0.000 1.129 213 I CA 1.467 62.675 61.300 -0.154 0.000 1.402 213 I CB -0.380 37.608 38.000 -0.021 0.000 1.069 213 I HN 0.639 nan 8.210 nan 0.000 0.424 214 V N 0.617 120.031 119.914 -0.834 0.000 2.261 214 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 214 V C 2.208 178.152 176.094 -0.250 0.000 1.047 214 V CA 2.212 64.107 62.300 -0.675 0.000 1.015 214 V CB -0.916 30.259 31.823 -1.079 0.000 0.642 214 V HN 0.364 nan 8.190 nan 0.000 0.446 215 D N -0.042 120.215 120.400 -0.238 0.000 2.104 215 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 215 D C 2.289 178.612 176.300 0.038 0.000 0.994 215 D CA 1.956 55.950 54.000 -0.010 0.000 0.830 215 D CB -0.575 40.263 40.800 0.063 0.000 0.959 215 D HN 0.382 nan 8.370 nan 0.000 0.452 216 T N 0.705 115.259 114.554 -0.001 0.000 2.708 216 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 216 T C 1.896 176.603 174.700 0.012 0.000 1.037 216 T CA 0.981 63.086 62.100 0.008 0.000 1.146 216 T CB -0.070 68.785 68.868 -0.021 0.000 0.865 216 T HN 0.075 nan 8.240 nan 0.000 0.435 217 M N 1.107 120.729 119.600 0.036 0.000 2.175 217 M HA -0.012 4.467 4.480 -0.002 0.000 0.264 217 M C 2.310 178.610 176.300 0.000 0.000 1.063 217 M CA 1.346 56.650 55.300 0.006 0.000 1.119 217 M CB -1.142 31.497 32.600 0.065 0.000 1.377 217 M HN 0.346 nan 8.290 nan 0.000 0.415 218 Q N -0.625 119.250 119.800 0.126 0.000 2.050 218 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 218 Q C 2.030 178.134 176.000 0.173 0.000 0.980 218 Q CA 2.104 58.028 55.803 0.202 0.000 0.840 218 Q CB -0.246 28.647 28.738 0.258 0.000 0.898 218 Q HN 0.485 nan 8.270 nan 0.000 0.424 219 T N 0.351 115.032 114.554 0.212 0.000 2.708 219 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 219 T C 2.010 176.734 174.700 0.040 0.000 1.037 219 T CA 1.320 63.516 62.100 0.161 0.000 1.146 219 T CB -0.249 68.785 68.868 0.277 0.000 0.865 219 T HN 0.039 nan 8.240 nan 0.000 0.435 220 V N 1.526 121.426 119.914 -0.023 0.000 2.295 220 V HA -0.109 4.009 4.120 -0.002 0.000 0.246 220 V C 2.495 178.461 176.094 -0.214 0.000 1.049 220 V CA 1.507 63.747 62.300 -0.100 0.000 1.024 220 V CB -0.681 31.049 31.823 -0.155 0.000 0.648 220 V HN 0.419 nan 8.190 nan 0.000 0.447 221 L N -0.650 120.357 121.223 -0.359 0.000 2.027 221 L HA -0.183 4.155 4.340 -0.002 0.000 0.206 221 L C 2.619 179.228 176.870 -0.435 0.000 1.074 221 L CA 2.067 56.534 54.840 -0.620 0.000 0.745 221 L CB -0.928 40.493 42.059 -1.064 0.000 0.898 221 L HN 0.450 nan 8.230 nan 0.000 0.433 222 H N -0.345 118.482 119.070 -0.406 0.000 2.289 222 H HA -0.261 4.294 4.556 -0.002 0.000 0.296 222 H C 2.083 177.222 175.328 -0.315 0.000 1.091 222 H CA 2.257 58.158 56.048 -0.245 0.000 1.274 222 H CB -0.301 29.051 29.762 -0.683 0.000 1.364 222 H HN 0.223 nan 8.280 nan 0.000 0.490 223 Y N -1.249 118.840 120.300 -0.353 0.000 2.314 223 Y HA -0.121 4.427 4.550 -0.002 0.000 0.293 223 Y C 2.397 178.159 175.900 -0.230 0.000 1.129 223 Y CA 1.192 59.085 58.100 -0.344 0.000 1.201 223 Y CB -0.781 37.556 38.460 -0.204 0.000 0.999 223 Y HN 0.344 nan 8.280 nan 0.000 0.541 224 Y N -0.575 119.591 120.300 -0.222 0.000 2.145 224 Y HA -0.250 4.298 4.550 -0.002 0.000 0.286 224 Y C 1.690 177.452 175.900 -0.230 0.000 1.145 224 Y CA 1.368 59.290 58.100 -0.297 0.000 1.148 224 Y CB -0.827 37.309 38.460 -0.540 0.000 0.981 224 Y HN 0.028 nan 8.280 nan 0.000 0.507 225 F N -0.571 119.224 119.950 -0.258 0.000 2.456 225 F HA -0.026 4.500 4.527 -0.002 0.000 0.298 225 F C 2.338 178.005 175.800 -0.222 0.000 1.104 225 F CA 1.127 58.959 58.000 -0.280 0.000 1.435 225 F CB -0.893 38.082 39.000 -0.043 0.000 1.078 225 F HN 0.082 nan 8.300 nan 0.000 0.546 226 V N -2.849 117.003 119.914 -0.104 0.000 3.649 226 V HA 0.205 4.324 4.120 -0.002 0.000 0.275 226 V C 0.681 176.725 176.094 -0.083 0.000 1.281 226 V CA 0.688 62.912 62.300 -0.127 0.000 1.143 226 V CB -1.186 30.461 31.823 -0.293 0.000 0.892 226 V HN 0.245 nan 8.190 nan 0.000 0.441 227 T N -1.059 113.447 114.554 -0.080 0.000 2.940 227 T HA 0.655 5.003 4.350 -0.002 0.000 0.288 227 T C -0.084 174.590 174.700 -0.044 0.000 1.045 227 T CA 0.239 62.309 62.100 -0.050 0.000 1.018 227 T CB 1.975 70.826 68.868 -0.027 0.000 1.151 227 T HN 0.453 nan 8.240 nan 0.000 0.529 228 D N -1.137 119.212 120.400 -0.085 0.000 2.651 228 D HA 0.176 4.814 4.640 -0.002 0.000 0.280 228 D C 0.149 176.112 176.300 -0.561 0.000 1.496 228 D CA -0.179 53.743 54.000 -0.130 0.000 0.792 228 D CB -0.140 40.630 40.800 -0.050 0.000 1.144 228 D HN 0.821 nan 8.370 nan 0.000 0.470 229 T N -4.225 109.988 114.554 -0.568 0.000 2.896 229 T HA 0.419 4.768 4.350 -0.002 0.000 0.297 229 T C 0.338 174.825 174.700 -0.355 0.000 1.108 229 T CA -0.813 60.873 62.100 -0.691 0.000 1.004 229 T CB 1.268 69.960 68.868 -0.293 0.000 1.159 229 T HN -0.167 nan 8.240 nan 0.000 0.499 230 F N 1.789 121.589 119.950 -0.249 0.000 2.069 230 F HA 0.049 4.575 4.527 -0.002 0.000 0.298 230 F C 2.523 178.389 175.800 0.109 0.000 1.113 230 F CA 2.052 60.118 58.000 0.110 0.000 1.214 230 F CB -0.066 39.032 39.000 0.164 0.000 0.978 230 F HN 0.754 nan 8.300 nan 0.000 0.474 231 K N 0.131 120.665 120.400 0.222 0.000 2.057 231 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 231 K C 2.276 178.935 176.600 0.098 0.000 1.049 231 K CA 1.876 58.257 56.287 0.157 0.000 0.931 231 K CB -0.369 32.083 32.500 -0.080 0.000 0.714 231 K HN 0.455 nan 8.250 nan 0.000 0.440 232 S N 0.266 115.964 115.700 -0.003 0.000 2.371 232 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 232 S C 2.410 176.982 174.600 -0.045 0.000 1.029 232 S CA 0.997 59.185 58.200 -0.021 0.000 0.978 232 S CB -0.983 62.191 63.200 -0.043 0.000 0.833 232 S HN 0.544 nan 8.310 nan 0.000 0.466 233 C N 1.493 120.754 119.300 -0.066 0.000 2.393 233 C HA -0.003 4.456 4.460 -0.002 0.000 0.276 233 C C 2.641 177.533 174.990 -0.164 0.000 1.215 233 C CA 0.915 59.886 59.018 -0.079 0.000 1.743 233 C CB -1.618 26.099 27.740 -0.038 0.000 2.044 233 C HN 0.584 nan 8.230 nan 0.000 0.464 234 L N 0.475 121.569 121.223 -0.216 0.000 2.027 234 L HA -0.028 4.311 4.340 -0.002 0.000 0.206 234 L C 2.408 179.159 176.870 -0.198 0.000 1.074 234 L CA 1.913 56.604 54.840 -0.249 0.000 0.745 234 L CB -1.342 40.542 42.059 -0.292 0.000 0.898 234 L HN 0.417 nan 8.230 nan 0.000 0.433 235 I N -0.453 120.074 120.570 -0.070 0.000 2.163 235 I HA -0.377 3.791 4.170 -0.002 0.000 0.243 235 I C 2.643 178.657 176.117 -0.172 0.000 1.085 235 I CA 1.310 62.564 61.300 -0.076 0.000 1.347 235 I CB -0.177 37.846 38.000 0.038 0.000 1.044 235 I HN 0.386 nan 8.210 nan 0.000 0.408 236 Q N -0.233 119.434 119.800 -0.222 0.000 2.119 236 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 236 Q C 2.226 177.712 176.000 -0.858 0.000 0.972 236 Q CA 2.026 57.585 55.803 -0.408 0.000 0.847 236 Q CB -0.176 28.406 28.738 -0.260 0.000 0.903 236 Q HN 0.510 nan 8.270 nan 0.000 0.433 237 T N 0.770 114.895 114.554 -0.716 0.000 2.701 237 T HA -0.125 4.223 4.350 -0.002 0.000 0.263 237 T C 2.064 176.551 174.700 -0.355 0.000 1.040 237 T CA 1.666 63.389 62.100 -0.629 0.000 1.147 237 T CB -0.329 68.362 68.868 -0.296 0.000 0.865 237 T HN 0.351 nan 8.240 nan 0.000 0.426 238 V N 0.913 120.674 119.914 -0.256 0.000 2.667 238 V HA -0.017 4.102 4.120 -0.002 0.000 0.252 238 V C 1.796 177.823 176.094 -0.111 0.000 1.065 238 V CA 1.478 63.685 62.300 -0.156 0.000 1.083 238 V CB -0.757 30.985 31.823 -0.135 0.000 0.692 238 V HN 0.395 nan 8.190 nan 0.000 0.468 239 N N 0.558 119.178 118.700 -0.133 0.000 2.550 239 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 239 N C 1.785 177.274 175.510 -0.036 0.000 1.110 239 N CA 1.188 54.200 53.050 -0.063 0.000 0.912 239 N CB 0.055 38.517 38.487 -0.042 0.000 0.968 239 N HN 0.607 nan 8.380 nan 0.000 0.448 240 Q N 1.048 120.806 119.800 -0.070 0.000 2.224 240 Q HA 0.030 4.369 4.340 -0.002 0.000 0.203 240 Q C 0.868 176.900 176.000 0.054 0.000 0.970 240 Q CA 0.952 56.789 55.803 0.057 0.000 0.865 240 Q CB -0.211 28.621 28.738 0.156 0.000 0.922 240 Q HN 0.362 nan 8.270 nan 0.000 0.445 241 G N -1.913 106.889 108.800 0.003 0.000 2.593 241 G HA2 0.071 4.030 3.960 -0.002 0.000 0.237 241 G HA3 0.071 4.030 3.960 -0.002 0.000 0.237 241 G C 0.705 175.593 174.900 -0.020 0.000 1.312 241 G CA 0.142 45.239 45.100 -0.006 0.000 0.896 241 G HN 1.277 nan 8.290 nan 0.000 0.574 242 G N -0.416 108.359 108.800 -0.042 0.000 2.531 242 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.274 242 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.274 242 G C 0.286 175.057 174.900 -0.214 0.000 1.159 242 G CA 1.365 46.407 45.100 -0.097 0.000 0.969 242 G HN 2.086 nan 8.290 nan 0.000 0.554 243 D N 1.881 122.159 120.400 -0.203 0.000 2.713 243 D HA 0.634 5.273 4.640 -0.002 0.000 0.229 243 D C 1.534 177.748 176.300 -0.143 0.000 1.136 243 D CA 1.195 55.043 54.000 -0.254 0.000 1.010 243 D CB -0.183 40.497 40.800 -0.201 0.000 1.084 243 D HN 0.821 nan 8.370 nan 0.000 0.495 244 A N 1.977 124.722 122.820 -0.126 0.000 2.014 244 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 244 A C 1.959 179.497 177.584 -0.076 0.000 1.163 244 A CA 1.163 53.148 52.037 -0.086 0.000 0.652 244 A CB -0.223 18.732 19.000 -0.076 0.000 0.808 244 A HN 0.596 nan 8.150 nan 0.000 0.449 245 D N -0.389 119.978 120.400 -0.056 0.000 2.149 245 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 245 D C 1.472 177.741 176.300 -0.052 0.000 0.990 245 D CA 2.024 56.002 54.000 -0.037 0.000 0.839 245 D CB -0.823 39.981 40.800 0.007 0.000 0.948 245 D HN 0.331 nan 8.370 nan 0.000 0.460 246 T N 0.096 114.614 114.554 -0.060 0.000 2.983 246 T HA -0.063 4.286 4.350 -0.002 0.000 0.250 246 T C 2.172 176.825 174.700 -0.079 0.000 1.037 246 T CA 1.820 63.880 62.100 -0.066 0.000 1.142 246 T CB -0.316 68.515 68.868 -0.061 0.000 0.876 246 T HN 0.455 nan 8.240 nan 0.000 0.455 247 T N 0.762 115.272 114.554 -0.074 0.000 2.746 247 T HA -0.046 4.302 4.350 -0.002 0.000 0.267 247 T C 2.294 176.934 174.700 -0.100 0.000 1.039 247 T CA 1.439 63.496 62.100 -0.073 0.000 1.142 247 T CB -1.097 67.748 68.868 -0.039 0.000 0.866 247 T HN 0.362 nan 8.240 nan 0.000 0.444 248 G N 1.400 110.135 108.800 -0.107 0.000 2.421 248 G HA2 0.069 4.028 3.960 -0.002 0.000 0.216 248 G HA3 0.069 4.028 3.960 -0.002 0.000 0.216 248 G C 1.959 176.789 174.900 -0.116 0.000 1.171 248 G CA 0.906 45.926 45.100 -0.133 0.000 0.775 248 G HN 0.746 nan 8.290 nan 0.000 0.543 249 A N 0.489 123.256 122.820 -0.087 0.000 1.902 249 A HA 0.082 4.401 4.320 -0.002 0.000 0.217 249 A C 2.451 179.981 177.584 -0.090 0.000 1.181 249 A CA 1.360 53.357 52.037 -0.066 0.000 0.623 249 A CB -0.410 18.556 19.000 -0.057 0.000 0.818 249 A HN 0.356 nan 8.150 nan 0.000 0.443 250 L N -1.047 120.104 121.223 -0.119 0.000 2.109 250 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 250 L C 3.082 179.837 176.870 -0.191 0.000 1.086 250 L CA 0.850 55.596 54.840 -0.157 0.000 0.760 250 L CB -0.521 41.441 42.059 -0.162 0.000 0.910 250 L HN 0.429 nan 8.230 nan 0.000 0.437 251 A N 0.452 123.167 122.820 -0.175 0.000 1.902 251 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 251 A C 2.394 179.863 177.584 -0.191 0.000 1.181 251 A CA 1.757 53.680 52.037 -0.189 0.000 0.623 251 A CB -1.240 17.664 19.000 -0.160 0.000 0.818 251 A HN 0.432 nan 8.150 nan 0.000 0.443 252 G N -0.731 107.976 108.800 -0.156 0.000 2.422 252 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.218 252 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.218 252 G C 1.639 176.612 174.900 0.121 0.000 1.146 252 G CA 1.209 46.289 45.100 -0.033 0.000 0.769 252 G HN 0.512 nan 8.290 nan 0.000 0.547 253 M N -0.105 119.486 119.600 -0.014 0.000 2.067 253 M HA 0.023 4.502 4.480 -0.002 0.000 0.260 253 M C 2.488 178.725 176.300 -0.105 0.000 1.069 253 M CA 1.420 56.688 55.300 -0.054 0.000 1.117 253 M CB -0.205 32.312 32.600 -0.138 0.000 1.334 253 M HN 0.209 nan 8.290 nan 0.000 0.407 254 L N 0.045 121.123 121.223 -0.241 0.000 2.027 254 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 254 L C 2.805 179.521 176.870 -0.256 0.000 1.074 254 L CA 1.267 55.842 54.840 -0.441 0.000 0.745 254 L CB -1.055 40.441 42.059 -0.938 0.000 0.898 254 L HN 0.427 nan 8.230 nan 0.000 0.433 255 A N 0.358 123.147 122.820 -0.052 0.000 1.902 255 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 255 A C 2.406 180.193 177.584 0.339 0.000 1.181 255 A CA 1.669 53.836 52.037 0.216 0.000 0.623 255 A CB -1.289 17.852 19.000 0.235 0.000 0.818 255 A HN 0.444 nan 8.150 nan 0.000 0.443 256 G N -0.359 108.702 108.800 0.436 0.000 2.440 256 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.218 256 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.218 256 G C 1.727 176.678 174.900 0.084 0.000 1.154 256 G CA 1.532 46.808 45.100 0.294 0.000 0.767 256 G HN 0.846 nan 8.290 nan 0.000 0.552 257 A N -0.082 122.742 122.820 0.007 0.000 2.015 257 A HA 0.057 4.375 4.320 -0.002 0.000 0.219 257 A C 2.505 180.041 177.584 -0.080 0.000 1.163 257 A CA 2.370 54.379 52.037 -0.046 0.000 0.646 257 A CB -0.551 18.402 19.000 -0.078 0.000 0.806 257 A HN 0.330 nan 8.150 nan 0.000 0.448 258 T N -1.583 112.864 114.554 -0.177 0.000 2.814 258 T HA -0.003 4.345 4.350 -0.002 0.000 0.254 258 T C 1.495 175.984 174.700 -0.351 0.000 1.037 258 T CA 1.503 63.386 62.100 -0.363 0.000 1.143 258 T CB -0.337 68.122 68.868 -0.683 0.000 0.866 258 T HN 0.553 nan 8.240 nan 0.000 0.431 259 Y N 1.229 121.613 120.300 0.140 0.000 2.497 259 Y HA 0.474 5.022 4.550 -0.002 0.000 0.265 259 Y C 1.570 177.505 175.900 0.058 0.000 1.111 259 Y CA -0.360 57.804 58.100 0.107 0.000 1.288 259 Y CB -0.325 38.226 38.460 0.152 0.000 1.082 259 Y HN 0.384 nan 8.280 nan 0.000 0.536 260 G N -0.050 108.825 108.800 0.125 0.000 2.690 260 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.686 260 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.686 260 G C 0.469 175.367 174.900 -0.002 0.000 1.277 260 G CA -0.364 44.765 45.100 0.049 0.000 0.799 260 G HN 0.186 nan 8.290 nan 0.000 0.613 261 V N 0.189 120.077 119.914 -0.045 0.000 2.469 261 V HA -0.111 4.007 4.120 -0.002 0.000 0.251 261 V C 2.345 178.372 176.094 -0.113 0.000 1.064 261 V CA 3.234 65.473 62.300 -0.103 0.000 1.066 261 V CB -0.460 31.319 31.823 -0.073 0.000 0.667 261 V HN 0.923 nan 8.190 nan 0.000 0.461 262 D N -0.428 119.937 120.400 -0.057 0.000 2.264 262 D HA -0.165 4.474 4.640 -0.002 0.000 0.208 262 D C 1.602 177.859 176.300 -0.072 0.000 0.966 262 D CA 1.185 55.153 54.000 -0.054 0.000 0.864 262 D CB -0.205 40.582 40.800 -0.022 0.000 0.933 262 D HN 0.573 nan 8.370 nan 0.000 0.499 263 D N -1.014 119.349 120.400 -0.063 0.000 2.340 263 D HA 0.097 4.736 4.640 -0.002 0.000 0.220 263 D C -0.056 176.147 176.300 -0.161 0.000 1.039 263 D CA -0.044 53.926 54.000 -0.050 0.000 0.866 263 D CB 0.110 40.957 40.800 0.079 0.000 0.913 263 D HN 0.251 nan 8.370 nan 0.000 0.523 264 I N 1.922 122.277 120.570 -0.359 0.000 2.396 264 I HA 0.187 4.356 4.170 -0.002 0.000 0.289 264 I C -1.935 174.020 176.117 -0.271 0.000 1.056 264 I CA -2.003 58.966 61.300 -0.551 0.000 1.365 264 I CB 0.957 38.556 38.000 -0.669 0.000 1.407 264 I HN -0.186 nan 8.210 nan 0.000 0.509 265 P HA -0.060 nan 4.420 nan 0.000 0.260 265 P C 0.830 177.990 177.300 -0.234 0.000 1.172 265 P CA 0.223 63.079 63.100 -0.407 0.000 0.760 265 P CB 0.549 31.665 31.700 -0.973 0.000 0.773 266 S N 2.693 118.293 115.700 -0.167 0.000 2.400 266 S HA -0.156 4.313 4.470 -0.002 0.000 0.232 266 S C 2.164 176.737 174.600 -0.044 0.000 1.025 266 S CA 1.305 59.455 58.200 -0.083 0.000 0.993 266 S CB -1.446 61.711 63.200 -0.071 0.000 0.808 266 S HN 0.527 nan 8.310 nan 0.000 0.478 267 G N -0.143 108.599 108.800 -0.097 0.000 2.498 267 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.219 267 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.219 267 G C 0.992 175.990 174.900 0.163 0.000 1.119 267 G CA 0.659 45.746 45.100 -0.021 0.000 0.766 267 G HN 0.553 nan 8.290 nan 0.000 0.552 268 W N -0.090 121.209 121.300 -0.001 0.000 2.601 268 W HA 0.376 5.035 4.660 -0.002 0.000 0.292 268 W C 2.371 178.891 176.519 0.002 0.000 1.153 268 W CA -0.465 56.886 57.345 0.009 0.000 1.448 268 W CB -1.259 28.223 29.460 0.037 0.000 1.113 268 W HN 0.081 nan 8.180 nan 0.000 0.548 269 L N 1.253 122.612 121.223 0.225 0.000 2.043 269 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 269 L C 2.502 179.415 176.870 0.072 0.000 1.075 269 L CA 2.271 57.175 54.840 0.105 0.000 0.752 269 L CB -0.828 41.250 42.059 0.031 0.000 0.891 269 L HN 0.023 nan 8.230 nan 0.000 0.432 270 S N -1.575 114.163 115.700 0.064 0.000 2.515 270 S HA -0.086 4.383 4.470 -0.002 0.000 0.231 270 S C 1.707 176.339 174.600 0.053 0.000 0.987 270 S CA 0.379 58.605 58.200 0.043 0.000 0.936 270 S CB -0.123 63.095 63.200 0.030 0.000 0.766 270 S HN 0.294 nan 8.310 nan 0.000 0.528 271 K N 0.923 121.371 120.400 0.079 0.000 2.400 271 K HA 0.320 4.639 4.320 -0.002 0.000 0.194 271 K C 0.524 177.154 176.600 0.049 0.000 1.033 271 K CA -0.083 56.245 56.287 0.069 0.000 1.021 271 K CB -0.364 32.191 32.500 0.092 0.000 0.808 271 K HN 0.465 nan 8.250 nan 0.000 0.505 272 L N 2.276 123.527 121.223 0.047 0.000 2.485 272 L HA 0.000 4.339 4.340 -0.002 0.000 0.275 272 L C 0.917 177.798 176.870 0.018 0.000 1.207 272 L CA -0.060 54.798 54.840 0.029 0.000 0.855 272 L CB 0.211 42.284 42.059 0.024 0.000 1.114 272 L HN 0.151 nan 8.230 nan 0.000 0.485 273 D N 2.956 123.364 120.400 0.013 0.000 2.488 273 D HA -0.062 4.577 4.640 -0.002 0.000 0.238 273 D C 0.964 177.265 176.300 0.001 0.000 1.138 273 D CA 0.034 54.038 54.000 0.008 0.000 0.873 273 D CB 0.977 41.782 40.800 0.007 0.000 1.183 273 D HN 0.505 nan 8.370 nan 0.000 0.458 274 M N 3.283 122.883 119.600 0.001 0.000 2.159 274 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 274 M C 2.106 178.399 176.300 -0.012 0.000 1.063 274 M CA 1.282 56.579 55.300 -0.005 0.000 1.110 274 M CB -0.070 32.529 32.600 -0.002 0.000 1.374 274 M HN 0.411 nan 8.290 nan 0.000 0.411 275 K N 0.017 120.412 120.400 -0.009 0.000 2.057 275 K HA -0.125 4.193 4.320 -0.002 0.000 0.207 275 K C 1.829 178.414 176.600 -0.024 0.000 1.049 275 K CA 1.186 57.466 56.287 -0.012 0.000 0.931 275 K CB -0.049 32.449 32.500 -0.004 0.000 0.714 275 K HN 0.153 nan 8.250 nan 0.000 0.440 276 V N 1.250 121.150 119.914 -0.023 0.000 2.295 276 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 276 V C 2.254 178.305 176.094 -0.072 0.000 1.049 276 V CA 1.913 64.189 62.300 -0.041 0.000 1.024 276 V CB -0.399 31.411 31.823 -0.022 0.000 0.648 276 V HN 0.423 nan 8.190 nan 0.000 0.447 277 E N -0.019 120.149 120.200 -0.053 0.000 2.085 277 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 277 E C 2.463 179.017 176.600 -0.076 0.000 0.994 277 E CA 1.474 57.836 56.400 -0.063 0.000 0.801 277 E CB -0.067 29.614 29.700 -0.033 0.000 0.743 277 E HN 0.439 nan 8.360 nan 0.000 0.453 278 R N 0.118 120.585 120.500 -0.055 0.000 2.081 278 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 278 R C 2.336 178.593 176.300 -0.071 0.000 1.131 278 R CA 1.687 57.758 56.100 -0.049 0.000 0.960 278 R CB -0.103 30.179 30.300 -0.030 0.000 0.856 278 R HN 0.082 nan 8.270 nan 0.000 0.436 279 E N 0.744 120.892 120.200 -0.087 0.000 2.072 279 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 279 E C 1.702 178.181 176.600 -0.201 0.000 0.985 279 E CA 1.267 57.603 56.400 -0.108 0.000 0.801 279 E CB -0.168 29.480 29.700 -0.088 0.000 0.750 279 E HN 0.315 nan 8.360 nan 0.000 0.452 280 I N 0.274 120.663 120.570 -0.300 0.000 2.163 280 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 280 I C 2.578 178.491 176.117 -0.339 0.000 1.085 280 I CA 1.513 62.485 61.300 -0.548 0.000 1.347 280 I CB -0.284 37.395 38.000 -0.535 0.000 1.044 280 I HN 0.095 nan 8.210 nan 0.000 0.408 281 R N 0.068 120.462 120.500 -0.177 0.000 2.081 281 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 281 R C 2.467 178.747 176.300 -0.033 0.000 1.131 281 R CA 1.315 57.370 56.100 -0.075 0.000 0.960 281 R CB -0.413 29.869 30.300 -0.031 0.000 0.856 281 R HN 0.323 nan 8.270 nan 0.000 0.436 282 R N 1.134 121.605 120.500 -0.048 0.000 2.083 282 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 282 R C 2.135 178.432 176.300 -0.006 0.000 1.137 282 R CA 1.844 57.933 56.100 -0.018 0.000 0.951 282 R CB -0.050 30.235 30.300 -0.026 0.000 0.851 282 R HN 0.344 nan 8.270 nan 0.000 0.434 283 Q N -0.353 119.421 119.800 -0.044 0.000 2.119 283 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 283 Q C 2.194 178.242 176.000 0.080 0.000 0.972 283 Q CA 1.432 57.243 55.803 0.014 0.000 0.847 283 Q CB 0.117 28.852 28.738 -0.005 0.000 0.903 283 Q HN 0.228 nan 8.270 nan 0.000 0.433 284 V N 1.668 121.613 119.914 0.052 0.000 2.287 284 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 284 V C 1.597 177.751 176.094 0.101 0.000 1.053 284 V CA 2.057 64.412 62.300 0.092 0.000 1.027 284 V CB -0.471 31.356 31.823 0.006 0.000 0.646 284 V HN 0.309 nan 8.190 nan 0.000 0.447 285 D N 0.205 120.673 120.400 0.113 0.000 2.117 285 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 285 D C 2.218 178.572 176.300 0.090 0.000 0.987 285 D CA 1.659 55.736 54.000 0.129 0.000 0.829 285 D CB -0.358 40.506 40.800 0.107 0.000 0.961 285 D HN 0.434 nan 8.370 nan 0.000 0.460 286 A N 0.510 123.376 122.820 0.076 0.000 1.898 286 A HA -0.097 4.221 4.320 -0.002 0.000 0.216 286 A C 2.388 180.026 177.584 0.090 0.000 1.181 286 A CA 0.892 52.972 52.037 0.072 0.000 0.620 286 A CB -0.732 18.305 19.000 0.061 0.000 0.819 286 A HN 0.205 nan 8.150 nan 0.000 0.442 287 L N -0.789 120.496 121.223 0.105 0.000 2.093 287 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 287 L C 2.492 179.418 176.870 0.093 0.000 1.085 287 L CA 0.790 55.700 54.840 0.116 0.000 0.755 287 L CB -0.486 41.652 42.059 0.132 0.000 0.904 287 L HN 0.344 nan 8.230 nan 0.000 0.435 288 L N -0.386 120.887 121.223 0.084 0.000 2.141 288 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 288 L C 2.832 179.741 176.870 0.065 0.000 1.094 288 L CA 0.983 55.863 54.840 0.067 0.000 0.763 288 L CB -0.588 41.527 42.059 0.093 0.000 0.908 288 L HN 0.234 nan 8.230 nan 0.000 0.437 289 A N -0.252 122.611 122.820 0.072 0.000 1.930 289 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 289 A C 2.157 179.786 177.584 0.075 0.000 1.175 289 A CA 1.272 53.346 52.037 0.062 0.000 0.627 289 A CB -0.547 18.485 19.000 0.054 0.000 0.815 289 A HN 0.306 nan 8.150 nan 0.000 0.443 290 L N -0.321 120.962 121.223 0.100 0.000 2.141 290 L HA 0.002 4.340 4.340 -0.002 0.000 0.209 290 L C 2.547 179.533 176.870 0.194 0.000 1.094 290 L CA 1.917 56.845 54.840 0.146 0.000 0.763 290 L CB -0.670 41.499 42.059 0.182 0.000 0.908 290 L HN 0.331 nan 8.230 nan 0.000 0.437 291 A N -1.115 121.781 122.820 0.126 0.000 2.014 291 A HA 0.308 4.627 4.320 -0.002 0.000 0.218 291 A C 1.800 179.434 177.584 0.084 0.000 1.163 291 A CA 1.001 53.081 52.037 0.072 0.000 0.652 291 A CB -0.703 18.267 19.000 -0.049 0.000 0.808 291 A HN 0.848 nan 8.150 nan 0.000 0.449 292 G N -2.187 106.652 108.800 0.065 0.000 2.148 292 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.203 292 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.203 292 G C -0.027 174.886 174.900 0.022 0.000 0.993 292 G CA 0.174 45.300 45.100 0.043 0.000 0.661 292 G HN 0.450 nan 8.290 nan 0.000 0.518 293 L N 0.000 121.236 121.223 0.022 0.000 2.949 293 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 293 L CA 0.000 54.850 54.840 0.016 0.000 0.813 293 L CB 0.000 42.060 42.059 0.003 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502