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 2g2z_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFAFVFPGQG SQTVGMLADM AASYPIVEET FAEASAALGY DLWALTQQGP DATA SEQUENCE AEELNKTWQT QPALLTASVA LYRVWQQQGG KAPAMMAGHS LGEYSALVCA DATA SEQUENCE GVIDFADAVR LVEMRGKFMQ EAVPEGTGAM AAIIGLDDAS IAKACEEAAE DATA SEQUENCE GQVVSPVNFN SPGQVVIAGH KEAVERAGAA CKAAGAKRAL PLPVSVPSHC DATA SEQUENCE ALMKPAADKL AVELAKITFN APTVPVVNNV DVKCETNGDA IRDALVRQLY DATA SEQUENCE NPVQWTKSVE YMAAQGVEHL YEVGPGKVLT GLTKRIVDTL TASALNEPSA DATA SEQUENCE MAAALEL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.104 176.000 0.174 0.000 1.003 3 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 3 Q CB 0.000 28.856 28.738 0.196 0.000 1.108 4 F N 1.024 121.013 119.950 0.065 0.000 2.470 4 F HA 0.928 5.455 4.527 -0.000 0.000 0.329 4 F C -0.392 175.418 175.800 0.017 0.000 1.072 4 F CA -0.770 57.269 58.000 0.065 0.000 0.989 4 F CB 1.340 40.457 39.000 0.196 0.000 1.193 4 F HN 0.068 nan 8.300 nan 0.000 0.481 5 A N 2.635 125.535 122.820 0.134 0.000 2.356 5 A HA 0.758 5.078 4.320 -0.000 0.000 0.323 5 A C -1.564 176.229 177.584 0.348 0.000 1.119 5 A CA -0.607 51.474 52.037 0.074 0.000 0.790 5 A CB 0.790 19.814 19.000 0.039 0.000 1.273 5 A HN 0.644 nan 8.150 nan 0.000 0.452 6 F N 1.152 121.143 119.950 0.069 0.000 2.394 6 F HA 0.511 5.038 4.527 0.000 0.000 0.340 6 F C 0.524 176.241 175.800 -0.138 0.000 1.105 6 F CA -1.026 56.935 58.000 -0.064 0.000 1.124 6 F CB 1.649 40.606 39.000 -0.071 0.000 1.145 6 F HN 0.476 nan 8.300 nan 0.000 0.505 7 V N 1.186 121.012 119.914 -0.147 0.000 2.789 7 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 7 V C -1.350 174.554 176.094 -0.317 0.000 1.073 7 V CA -1.054 61.229 62.300 -0.028 0.000 0.921 7 V CB 2.022 34.004 31.823 0.265 0.000 1.009 7 V HN 0.458 nan 8.190 nan 0.000 0.426 8 F N 4.609 124.649 119.950 0.149 0.000 2.460 8 F HA 0.721 5.248 4.527 -0.000 0.000 0.341 8 F C -2.256 173.539 175.800 -0.008 0.000 1.130 8 F CA -2.167 55.867 58.000 0.057 0.000 0.962 8 F CB 2.453 41.497 39.000 0.072 0.000 1.171 8 F HN 0.400 nan 8.300 nan 0.000 0.436 9 P HA 0.397 nan 4.420 nan 0.000 0.274 9 P C -0.134 177.207 177.300 0.069 0.000 1.256 9 P CA -0.033 63.066 63.100 -0.003 0.000 0.795 9 P CB 1.370 33.046 31.700 -0.039 0.000 1.038 10 G N -0.948 107.879 108.800 0.046 0.000 3.107 10 G HA2 0.332 4.292 3.960 -0.000 0.000 0.233 10 G HA3 0.332 4.292 3.960 -0.000 0.000 0.233 10 G C -0.874 174.058 174.900 0.053 0.000 1.168 10 G CA -0.443 44.708 45.100 0.084 0.000 0.801 10 G HN 0.480 nan 8.290 nan 0.000 0.605 11 Q N -0.357 119.483 119.800 0.067 0.000 2.310 11 Q HA 0.378 4.718 4.340 -0.000 0.000 0.315 11 Q C 1.229 177.235 176.000 0.010 0.000 1.081 11 Q CA 2.547 58.368 55.803 0.031 0.000 0.981 11 Q CB 0.456 29.214 28.738 0.034 0.000 1.184 11 Q HN 1.797 nan 8.270 nan 0.000 0.389 12 G N 1.430 110.222 108.800 -0.013 0.000 2.307 12 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 12 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 12 G C 0.915 175.793 174.900 -0.035 0.000 1.005 12 G CA 0.273 45.355 45.100 -0.029 0.000 0.634 12 G HN 0.574 nan 8.290 nan 0.000 0.496 13 S N 1.582 117.264 115.700 -0.029 0.000 2.503 13 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 13 S C 1.176 175.768 174.600 -0.013 0.000 0.999 13 S CA 0.712 58.896 58.200 -0.027 0.000 0.914 13 S CB 0.032 63.216 63.200 -0.025 0.000 0.782 13 S HN 0.912 nan 8.310 nan 0.000 0.520 14 Q N 2.501 122.295 119.800 -0.010 0.000 2.310 14 Q HA 0.008 4.347 4.340 -0.000 0.000 0.315 14 Q C -0.761 175.223 176.000 -0.026 0.000 1.081 14 Q CA 0.611 56.408 55.803 -0.011 0.000 0.981 14 Q CB -0.183 28.541 28.738 -0.024 0.000 1.184 14 Q HN 0.236 nan 8.270 nan 0.000 0.389 15 T N -0.749 113.787 114.554 -0.030 0.000 2.903 15 T HA 0.410 4.760 4.350 -0.000 0.000 0.299 15 T C -0.207 174.449 174.700 -0.074 0.000 1.093 15 T CA -0.930 61.141 62.100 -0.049 0.000 1.002 15 T CB 1.550 70.391 68.868 -0.044 0.000 1.127 15 T HN 0.462 nan 8.240 nan 0.000 0.488 16 V N 2.297 122.160 119.914 -0.085 0.000 2.485 16 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 16 V C 1.572 177.591 176.094 -0.126 0.000 1.022 16 V CA 1.733 63.963 62.300 -0.116 0.000 1.067 16 V CB -0.010 31.753 31.823 -0.101 0.000 0.967 16 V HN 1.460 nan 8.190 nan 0.000 0.479 17 G N 4.160 112.849 108.800 -0.184 0.000 2.218 17 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 17 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 17 G C 0.161 174.965 174.900 -0.160 0.000 0.994 17 G CA -0.033 44.962 45.100 -0.175 0.000 0.637 17 G HN 0.804 nan 8.290 nan 0.000 0.505 18 M N 0.282 119.799 119.600 -0.140 0.000 2.245 18 M HA 0.659 5.139 4.480 -0.000 0.000 0.344 18 M C 1.518 177.799 176.300 -0.031 0.000 1.170 18 M CA 0.442 55.708 55.300 -0.057 0.000 1.135 18 M CB 0.488 33.079 32.600 -0.015 0.000 1.574 18 M HN 0.469 nan 8.290 nan 0.000 0.452 19 L N -0.454 120.803 121.223 0.057 0.000 5.081 19 L HA -0.339 4.001 4.340 -0.000 0.000 0.423 19 L C 1.887 178.884 176.870 0.211 0.000 1.019 19 L CA 0.620 55.555 54.840 0.158 0.000 1.223 19 L CB -2.219 40.005 42.059 0.275 0.000 1.940 19 L HN 1.109 nan 8.230 nan 0.000 0.675 20 A N 0.302 123.182 122.820 0.099 0.000 1.884 20 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 20 A C 1.732 179.418 177.584 0.169 0.000 1.197 20 A CA 2.459 54.578 52.037 0.137 0.000 0.637 20 A CB -0.343 18.666 19.000 0.015 0.000 0.827 20 A HN 0.576 nan 8.150 nan 0.000 0.450 21 D N -1.304 119.166 120.400 0.116 0.000 2.144 21 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 21 D C 1.847 178.238 176.300 0.151 0.000 0.984 21 D CA 1.709 55.774 54.000 0.108 0.000 0.834 21 D CB -0.331 40.518 40.800 0.081 0.000 0.955 21 D HN 0.445 nan 8.370 nan 0.000 0.465 22 M N 0.840 120.546 119.600 0.177 0.000 2.132 22 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 22 M C 1.946 178.403 176.300 0.262 0.000 1.065 22 M CA 1.193 56.633 55.300 0.233 0.000 1.122 22 M CB -0.237 32.460 32.600 0.163 0.000 1.365 22 M HN -0.024 nan 8.290 nan 0.000 0.411 23 A N -0.197 122.755 122.820 0.221 0.000 1.986 23 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 23 A C 2.289 179.930 177.584 0.096 0.000 1.171 23 A CA 2.004 54.124 52.037 0.138 0.000 0.640 23 A CB -1.345 17.775 19.000 0.200 0.000 0.811 23 A HN 0.629 nan 8.150 nan 0.000 0.451 24 A N -1.833 121.054 122.820 0.111 0.000 2.066 24 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 24 A C 2.186 179.764 177.584 -0.011 0.000 1.157 24 A CA 1.724 53.792 52.037 0.051 0.000 0.670 24 A CB -0.322 18.712 19.000 0.056 0.000 0.804 24 A HN 0.405 nan 8.150 nan 0.000 0.453 25 S N -2.342 113.351 115.700 -0.012 0.000 2.539 25 S HA 0.331 4.801 4.470 -0.000 0.000 0.221 25 S C -0.864 173.382 174.600 -0.590 0.000 0.987 25 S CA -0.211 57.835 58.200 -0.257 0.000 0.929 25 S CB 0.015 63.068 63.200 -0.245 0.000 0.832 25 S HN 0.492 nan 8.310 nan 0.000 0.492 26 Y N 0.354 120.650 120.300 -0.007 0.000 2.422 26 Y HA 0.338 4.888 4.550 -0.000 0.000 0.344 26 Y C -2.361 173.515 175.900 -0.039 0.000 1.097 26 Y CA -1.774 56.317 58.100 -0.016 0.000 1.307 26 Y CB 1.126 39.586 38.460 0.000 0.000 1.102 26 Y HN -0.009 nan 8.280 nan 0.000 0.520 27 P HA -0.236 nan 4.420 nan 0.000 0.218 27 P C 1.625 178.918 177.300 -0.011 0.000 1.147 27 P CA 1.560 64.652 63.100 -0.013 0.000 0.827 27 P CB 0.452 32.140 31.700 -0.020 0.000 0.778 28 I N -1.513 119.084 120.570 0.045 0.000 2.928 28 I HA -0.141 4.029 4.170 -0.000 0.000 0.266 28 I C 1.715 177.840 176.117 0.014 0.000 1.234 28 I CA 0.603 61.917 61.300 0.023 0.000 1.483 28 I CB 0.049 38.072 38.000 0.039 0.000 1.097 28 I HN -0.218 nan 8.210 nan 0.000 0.455 29 V N 1.010 120.939 119.914 0.026 0.000 2.255 29 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 29 V C 2.275 178.357 176.094 -0.021 0.000 1.051 29 V CA 2.211 64.539 62.300 0.047 0.000 1.018 29 V CB -0.690 31.159 31.823 0.044 0.000 0.641 29 V HN 0.469 nan 8.190 nan 0.000 0.445 30 E N -0.367 119.661 120.200 -0.286 0.000 2.107 30 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 30 E C 2.246 178.766 176.600 -0.132 0.000 0.982 30 E CA 1.020 57.154 56.400 -0.444 0.000 0.809 30 E CB -0.109 29.201 29.700 -0.649 0.000 0.756 30 E HN 0.717 nan 8.360 nan 0.000 0.459 31 E N 0.436 120.593 120.200 -0.072 0.000 2.118 31 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 31 E C 2.054 178.675 176.600 0.035 0.000 0.992 31 E CA 1.368 57.758 56.400 -0.016 0.000 0.804 31 E CB -0.263 29.432 29.700 -0.009 0.000 0.741 31 E HN 0.167 nan 8.360 nan 0.000 0.458 32 T N 0.960 115.541 114.554 0.045 0.000 2.737 32 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 32 T C 1.546 176.316 174.700 0.117 0.000 1.038 32 T CA 0.971 63.102 62.100 0.051 0.000 1.144 32 T CB -0.341 68.501 68.868 -0.043 0.000 0.866 32 T HN 0.079 nan 8.240 nan 0.000 0.434 33 F N 1.513 121.496 119.950 0.055 0.000 2.293 33 F HA 0.110 4.637 4.527 -0.000 0.000 0.300 33 F C 2.490 178.335 175.800 0.074 0.000 1.086 33 F CA 0.468 58.541 58.000 0.121 0.000 1.375 33 F CB -0.549 38.565 39.000 0.191 0.000 1.045 33 F HN 0.128 nan 8.300 nan 0.000 0.516 34 A N 0.054 122.982 122.820 0.179 0.000 1.873 34 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 34 A C 2.093 179.718 177.584 0.068 0.000 1.186 34 A CA 1.702 53.797 52.037 0.097 0.000 0.616 34 A CB -0.727 18.302 19.000 0.049 0.000 0.823 34 A HN 0.394 nan 8.150 nan 0.000 0.442 35 E N -0.270 119.985 120.200 0.091 0.000 2.118 35 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 35 E C 2.154 178.743 176.600 -0.019 0.000 0.992 35 E CA 1.142 57.590 56.400 0.079 0.000 0.804 35 E CB -0.240 29.570 29.700 0.183 0.000 0.741 35 E HN 0.638 nan 8.360 nan 0.000 0.458 36 A N 0.310 123.106 122.820 -0.039 0.000 1.935 36 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 36 A C 2.258 179.729 177.584 -0.189 0.000 1.178 36 A CA 0.742 52.647 52.037 -0.220 0.000 0.640 36 A CB -0.240 18.614 19.000 -0.244 0.000 0.825 36 A HN 0.087 nan 8.150 nan 0.000 0.447 37 S N -0.003 115.634 115.700 -0.105 0.000 2.374 37 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 37 S C 2.091 176.613 174.600 -0.129 0.000 1.037 37 S CA 1.419 59.532 58.200 -0.145 0.000 1.024 37 S CB -0.346 62.853 63.200 -0.001 0.000 0.861 37 S HN 0.786 nan 8.310 nan 0.000 0.456 38 A N -0.050 122.727 122.820 -0.072 0.000 2.209 38 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 38 A C 1.937 179.477 177.584 -0.073 0.000 1.158 38 A CA 1.278 53.284 52.037 -0.051 0.000 0.742 38 A CB -0.392 18.594 19.000 -0.024 0.000 0.790 38 A HN 0.511 nan 8.150 nan 0.000 0.472 39 A N -1.035 121.711 122.820 -0.123 0.000 2.085 39 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 39 A C 1.792 179.304 177.584 -0.120 0.000 1.191 39 A CA 0.367 52.328 52.037 -0.126 0.000 0.799 39 A CB -0.097 18.792 19.000 -0.185 0.000 0.877 39 A HN 0.379 nan 8.150 nan 0.000 0.473 40 L N -1.328 119.789 121.223 -0.176 0.000 2.307 40 L HA 0.246 4.586 4.340 -0.000 0.000 0.211 40 L C 1.635 178.486 176.870 -0.031 0.000 1.099 40 L CA 0.762 55.509 54.840 -0.155 0.000 0.816 40 L CB -0.092 41.696 42.059 -0.452 0.000 0.952 40 L HN 0.519 nan 8.230 nan 0.000 0.455 41 G N 0.003 108.765 108.800 -0.063 0.000 2.149 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 41 G C -0.158 174.842 174.900 0.167 0.000 1.018 41 G CA 0.321 45.450 45.100 0.049 0.000 0.728 41 G HN 0.477 nan 8.290 nan 0.000 0.508 42 Y N -2.904 117.424 120.300 0.046 0.000 2.689 42 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 42 Y C -0.851 175.098 175.900 0.082 0.000 1.208 42 Y CA -1.791 56.344 58.100 0.058 0.000 1.055 42 Y CB 0.692 39.185 38.460 0.055 0.000 1.304 42 Y HN 0.000 nan 8.280 nan 0.000 0.455 43 D N 1.866 122.442 120.400 0.293 0.000 2.374 43 D HA 0.105 4.744 4.640 -0.000 0.000 0.240 43 D C 0.223 176.705 176.300 0.303 0.000 1.229 43 D CA 0.128 54.261 54.000 0.222 0.000 0.895 43 D CB 1.418 42.343 40.800 0.208 0.000 1.046 43 D HN 0.722 nan 8.370 nan 0.000 0.498 44 L N 6.222 127.569 121.223 0.205 0.000 2.209 44 L HA 0.111 4.450 4.340 -0.000 0.000 0.207 44 L C 1.826 178.924 176.870 0.379 0.000 1.094 44 L CA 0.897 55.922 54.840 0.307 0.000 0.790 44 L CB -0.404 41.787 42.059 0.220 0.000 0.932 44 L HN 0.568 nan 8.230 nan 0.000 0.447 45 W N 0.416 121.807 121.300 0.153 0.000 2.355 45 W HA -0.227 4.433 4.660 -0.000 0.000 0.309 45 W C 2.081 178.548 176.519 -0.086 0.000 1.206 45 W CA 1.709 58.956 57.345 -0.163 0.000 1.284 45 W CB -0.140 29.224 29.460 -0.159 0.000 1.145 45 W HN 0.311 nan 8.180 nan 0.000 0.502 46 A N 0.921 123.781 122.820 0.068 0.000 1.933 46 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 46 A C 1.904 179.437 177.584 -0.084 0.000 1.175 46 A CA 1.694 53.703 52.037 -0.046 0.000 0.628 46 A CB -1.139 17.906 19.000 0.075 0.000 0.814 46 A HN 0.353 nan 8.150 nan 0.000 0.444 47 L N 0.658 121.896 121.223 0.025 0.000 1.970 47 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 47 L C 2.822 179.635 176.870 -0.095 0.000 1.071 47 L CA 3.167 58.014 54.840 0.013 0.000 0.751 47 L CB -1.322 40.829 42.059 0.153 0.000 0.889 47 L HN 0.584 nan 8.230 nan 0.000 0.432 48 T N -3.960 110.505 114.554 -0.149 0.000 2.915 48 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 48 T C 1.762 176.246 174.700 -0.361 0.000 1.071 48 T CA 1.096 63.059 62.100 -0.229 0.000 1.132 48 T CB -0.283 68.425 68.868 -0.267 0.000 0.878 48 T HN 0.384 nan 8.240 nan 0.000 0.479 49 Q N 0.514 120.011 119.800 -0.504 0.000 2.250 49 Q HA 0.205 4.545 4.340 -0.000 0.000 0.200 49 Q C 1.958 177.787 176.000 -0.285 0.000 0.941 49 Q CA 1.122 56.612 55.803 -0.520 0.000 0.872 49 Q CB 0.083 28.378 28.738 -0.739 0.000 0.965 49 Q HN 0.652 nan 8.270 nan 0.000 0.480 50 Q N -1.298 118.372 119.800 -0.216 0.000 2.280 50 Q HA 0.274 4.613 4.340 -0.000 0.000 0.244 50 Q C 0.659 176.595 176.000 -0.107 0.000 0.847 50 Q CA 0.425 56.147 55.803 -0.136 0.000 0.945 50 Q CB 1.214 29.890 28.738 -0.104 0.000 1.115 50 Q HN 0.364 nan 8.270 nan 0.000 0.513 51 G N 1.524 110.256 108.800 -0.113 0.000 2.582 51 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.288 51 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.288 51 G C -2.170 172.685 174.900 -0.076 0.000 1.247 51 G CA -0.308 44.737 45.100 -0.092 0.000 0.972 51 G HN 0.223 nan 8.290 nan 0.000 0.557 52 P HA 0.472 nan 4.420 nan 0.000 0.272 52 P C 1.163 178.415 177.300 -0.080 0.000 1.240 52 P CA 0.703 63.761 63.100 -0.069 0.000 0.791 52 P CB 0.267 31.932 31.700 -0.058 0.000 0.978 53 A N 0.945 123.720 122.820 -0.075 0.000 1.881 53 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 53 A C 2.133 179.665 177.584 -0.086 0.000 1.215 53 A CA 2.451 54.443 52.037 -0.077 0.000 0.648 53 A CB -1.740 17.222 19.000 -0.063 0.000 0.832 53 A HN 0.698 nan 8.150 nan 0.000 0.455 54 E N -1.159 118.997 120.200 -0.074 0.000 2.136 54 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 54 E C 2.100 178.632 176.600 -0.113 0.000 1.019 54 E CA 1.737 58.091 56.400 -0.076 0.000 0.819 54 E CB -0.025 29.642 29.700 -0.055 0.000 0.739 54 E HN 0.640 nan 8.360 nan 0.000 0.458 55 E N -0.058 120.070 120.200 -0.120 0.000 2.042 55 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 55 E C 2.115 178.587 176.600 -0.214 0.000 0.974 55 E CA 0.336 56.638 56.400 -0.164 0.000 0.806 55 E CB -0.403 29.218 29.700 -0.130 0.000 0.769 55 E HN 0.208 nan 8.360 nan 0.000 0.451 56 L N 2.135 123.265 121.223 -0.155 0.000 2.351 56 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 56 L C 1.074 177.845 176.870 -0.165 0.000 1.127 56 L CA 1.505 56.261 54.840 -0.140 0.000 0.786 56 L CB -0.456 41.546 42.059 -0.095 0.000 0.914 56 L HN -0.021 nan 8.230 nan 0.000 0.443 57 N N -0.451 118.143 118.700 -0.176 0.000 2.336 57 N HA 0.021 4.761 4.740 -0.000 0.000 0.189 57 N C -0.164 175.194 175.510 -0.252 0.000 1.113 57 N CA 0.269 53.219 53.050 -0.167 0.000 0.858 57 N CB 0.043 38.460 38.487 -0.116 0.000 0.970 57 N HN 0.456 nan 8.380 nan 0.000 0.471 58 K N 0.270 120.418 120.400 -0.420 0.000 2.322 58 K HA 0.072 4.391 4.320 -0.000 0.000 0.283 58 K C 1.027 177.156 176.600 -0.786 0.000 1.042 58 K CA -0.025 55.822 56.287 -0.733 0.000 0.958 58 K CB 1.313 33.060 32.500 -1.256 0.000 0.984 58 K HN -0.162 nan 8.250 nan 0.000 0.473 59 T N 1.958 116.226 114.554 -0.476 0.000 2.833 59 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 59 T C 1.225 175.858 174.700 -0.111 0.000 1.054 59 T CA 1.319 63.319 62.100 -0.167 0.000 1.135 59 T CB -0.106 68.776 68.868 0.023 0.000 0.869 59 T HN 0.751 nan 8.240 nan 0.000 0.466 60 W N 0.670 121.943 121.300 -0.045 0.000 3.077 60 W HA 0.266 4.926 4.660 -0.000 0.000 0.245 60 W C 1.544 178.055 176.519 -0.014 0.000 1.316 60 W CA -0.173 57.137 57.345 -0.058 0.000 1.537 60 W CB -0.200 29.212 29.460 -0.080 0.000 1.131 60 W HN 0.291 nan 8.180 nan 0.000 0.695 61 Q N -0.120 119.453 119.800 -0.379 0.000 2.422 61 Q HA 0.026 4.366 4.340 -0.000 0.000 0.255 61 Q C 1.905 177.855 176.000 -0.083 0.000 0.864 61 Q CA 1.038 56.743 55.803 -0.162 0.000 0.968 61 Q CB -0.031 28.541 28.738 -0.276 0.000 1.130 61 Q HN 0.149 nan 8.270 nan 0.000 0.556 62 T N 1.740 116.203 114.554 -0.152 0.000 2.708 62 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 62 T C 1.775 176.463 174.700 -0.021 0.000 1.037 62 T CA 1.412 63.467 62.100 -0.075 0.000 1.146 62 T CB -0.114 68.695 68.868 -0.097 0.000 0.865 62 T HN 0.233 nan 8.240 nan 0.000 0.435 63 Q N 0.259 120.040 119.800 -0.032 0.000 2.050 63 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 63 Q C -0.531 175.462 176.000 -0.012 0.000 0.980 63 Q CA 1.572 57.362 55.803 -0.022 0.000 0.840 63 Q CB -0.828 27.878 28.738 -0.052 0.000 0.898 63 Q HN 0.448 nan 8.270 nan 0.000 0.424 64 P HA -0.112 nan 4.420 nan 0.000 0.217 64 P C 0.690 178.008 177.300 0.030 0.000 1.151 64 P CA 1.703 64.797 63.100 -0.010 0.000 0.828 64 P CB -0.063 31.641 31.700 0.006 0.000 0.788 65 A N -0.214 122.658 122.820 0.087 0.000 1.858 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 65 A C 2.266 179.950 177.584 0.166 0.000 1.190 65 A CA 1.502 53.650 52.037 0.185 0.000 0.617 65 A CB -1.698 17.416 19.000 0.190 0.000 0.827 65 A HN 0.085 nan 8.150 nan 0.000 0.443 66 L N -1.103 120.187 121.223 0.112 0.000 2.012 66 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 66 L C 2.574 179.506 176.870 0.103 0.000 1.073 66 L CA 1.375 56.282 54.840 0.112 0.000 0.748 66 L CB -0.645 41.463 42.059 0.082 0.000 0.891 66 L HN 0.480 nan 8.230 nan 0.000 0.431 67 L N -0.360 120.907 121.223 0.073 0.000 2.064 67 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 67 L C 2.422 179.340 176.870 0.079 0.000 1.077 67 L CA 2.355 57.241 54.840 0.076 0.000 0.766 67 L CB -0.713 41.384 42.059 0.063 0.000 0.890 67 L HN 0.225 nan 8.230 nan 0.000 0.435 68 T N -0.490 114.071 114.554 0.011 0.000 2.770 68 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 68 T C 1.929 176.502 174.700 -0.210 0.000 1.039 68 T CA 1.158 63.139 62.100 -0.198 0.000 1.142 68 T CB -0.621 67.829 68.868 -0.698 0.000 0.868 68 T HN 0.528 nan 8.240 nan 0.000 0.435 69 A N 1.364 124.227 122.820 0.073 0.000 1.927 69 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 69 A C 2.618 180.299 177.584 0.163 0.000 1.185 69 A CA 2.281 54.493 52.037 0.291 0.000 0.639 69 A CB -1.060 18.132 19.000 0.321 0.000 0.820 69 A HN 0.423 nan 8.150 nan 0.000 0.451 70 S N -0.994 114.788 115.700 0.137 0.000 2.357 70 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 70 S C 1.932 176.627 174.600 0.158 0.000 1.031 70 S CA 1.253 59.572 58.200 0.198 0.000 0.982 70 S CB -0.367 63.010 63.200 0.295 0.000 0.853 70 S HN 0.354 nan 8.310 nan 0.000 0.458 71 V N 2.169 122.091 119.914 0.014 0.000 2.343 71 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 71 V C 2.577 178.629 176.094 -0.069 0.000 1.051 71 V CA 1.666 63.900 62.300 -0.109 0.000 1.036 71 V CB -1.292 30.270 31.823 -0.435 0.000 0.654 71 V HN 0.514 nan 8.190 nan 0.000 0.451 72 A N 0.395 123.170 122.820 -0.074 0.000 1.841 72 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 72 A C 2.207 179.824 177.584 0.054 0.000 1.199 72 A CA 2.090 54.126 52.037 -0.003 0.000 0.621 72 A CB -0.758 18.309 19.000 0.112 0.000 0.835 72 A HN 0.484 nan 8.150 nan 0.000 0.445 73 L N -2.136 119.137 121.223 0.084 0.000 2.129 73 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 73 L C 2.613 179.537 176.870 0.089 0.000 1.087 73 L CA 2.006 56.871 54.840 0.042 0.000 0.757 73 L CB -0.685 41.385 42.059 0.019 0.000 0.896 73 L HN 0.618 nan 8.230 nan 0.000 0.434 74 Y N 0.784 121.112 120.300 0.047 0.000 2.163 74 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 74 Y C 2.806 178.806 175.900 0.167 0.000 1.136 74 Y CA 1.356 59.543 58.100 0.145 0.000 1.147 74 Y CB -0.145 38.435 38.460 0.200 0.000 0.987 74 Y HN -0.064 nan 8.280 nan 0.000 0.509 75 R N -0.701 119.895 120.500 0.160 0.000 2.117 75 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 75 R C 2.132 178.430 176.300 -0.004 0.000 1.143 75 R CA 1.725 57.855 56.100 0.051 0.000 0.968 75 R CB -0.627 29.680 30.300 0.013 0.000 0.863 75 R HN 0.267 nan 8.270 nan 0.000 0.444 76 V N 0.122 120.022 119.914 -0.024 0.000 2.343 76 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 76 V C 1.995 178.052 176.094 -0.061 0.000 1.051 76 V CA 1.659 63.893 62.300 -0.110 0.000 1.036 76 V CB -0.648 30.971 31.823 -0.340 0.000 0.654 76 V HN 0.563 nan 8.190 nan 0.000 0.451 77 W N 0.829 121.995 121.300 -0.223 0.000 2.333 77 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 77 W C 2.402 178.818 176.519 -0.171 0.000 1.215 77 W CA 2.055 59.283 57.345 -0.195 0.000 1.278 77 W CB -0.212 29.146 29.460 -0.170 0.000 1.154 77 W HN 0.320 nan 8.180 nan 0.000 0.486 78 Q N 0.085 119.839 119.800 -0.078 0.000 2.119 78 Q HA -0.256 4.084 4.340 -0.000 0.000 0.201 78 Q C 2.221 178.143 176.000 -0.130 0.000 0.972 78 Q CA 1.404 57.126 55.803 -0.136 0.000 0.847 78 Q CB -0.641 28.045 28.738 -0.086 0.000 0.903 78 Q HN 0.528 nan 8.270 nan 0.000 0.433 79 Q N 0.225 119.972 119.800 -0.088 0.000 2.135 79 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 79 Q C 1.308 177.259 176.000 -0.082 0.000 0.981 79 Q CA 0.954 56.725 55.803 -0.053 0.000 0.856 79 Q CB 0.256 28.992 28.738 -0.004 0.000 0.902 79 Q HN 0.334 nan 8.270 nan 0.000 0.425 80 Q N -1.095 118.615 119.800 -0.149 0.000 2.222 80 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 80 Q C 0.410 176.249 176.000 -0.268 0.000 0.877 80 Q CA 0.512 56.212 55.803 -0.171 0.000 0.958 80 Q CB 1.054 29.690 28.738 -0.169 0.000 1.075 80 Q HN 0.510 nan 8.270 nan 0.000 0.483 81 G N 1.138 109.781 108.800 -0.261 0.000 2.249 81 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 81 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 81 G C 0.507 175.152 174.900 -0.425 0.000 1.036 81 G CA 0.046 44.992 45.100 -0.256 0.000 0.824 81 G HN 0.502 nan 8.290 nan 0.000 0.504 82 G N -0.406 107.905 108.800 -0.816 0.000 2.305 82 G HA2 0.363 4.323 3.960 -0.000 0.000 0.243 82 G HA3 0.363 4.323 3.960 -0.000 0.000 0.243 82 G C 0.389 175.074 174.900 -0.359 0.000 1.288 82 G CA 0.329 44.562 45.100 -1.445 0.000 0.901 82 G HN 0.538 nan 8.290 nan 0.000 0.516 83 K N 1.230 121.709 120.400 0.133 0.000 2.154 83 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 83 K C 0.587 177.525 176.600 0.564 0.000 1.008 83 K CA -0.460 56.026 56.287 0.331 0.000 0.937 83 K CB 0.876 33.560 32.500 0.307 0.000 1.002 83 K HN 0.550 nan 8.250 nan 0.000 0.469 84 A N 4.432 127.397 122.820 0.241 0.000 2.388 84 A HA 0.334 4.654 4.320 -0.000 0.000 0.257 84 A C -2.150 175.306 177.584 -0.214 0.000 1.095 84 A CA -1.217 50.870 52.037 0.084 0.000 0.791 84 A CB -0.117 18.926 19.000 0.071 0.000 1.029 84 A HN 0.536 nan 8.150 nan 0.000 0.489 85 P HA 0.287 nan 4.420 nan 0.000 0.274 85 P C 0.546 177.525 177.300 -0.535 0.000 1.256 85 P CA 0.239 62.777 63.100 -0.935 0.000 0.795 85 P CB 1.095 32.230 31.700 -0.942 0.000 1.038 86 A N 1.007 123.512 122.820 -0.525 0.000 2.021 86 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 86 A C 1.173 178.663 177.584 -0.156 0.000 1.163 86 A CA 1.144 53.016 52.037 -0.273 0.000 0.676 86 A CB -0.321 18.537 19.000 -0.236 0.000 0.818 86 A HN 0.529 nan 8.150 nan 0.000 0.453 87 M N -0.187 119.329 119.600 -0.141 0.000 2.413 87 M HA 0.446 4.926 4.480 -0.000 0.000 0.287 87 M C -1.668 174.648 176.300 0.026 0.000 1.186 87 M CA -0.099 55.179 55.300 -0.035 0.000 0.927 87 M CB 2.201 34.789 32.600 -0.020 0.000 1.715 87 M HN 0.382 nan 8.290 nan 0.000 0.478 88 M N 1.724 121.383 119.600 0.098 0.000 2.591 88 M HA 0.994 5.474 4.480 -0.000 0.000 0.306 88 M C -0.801 175.636 176.300 0.230 0.000 1.190 88 M CA -0.873 54.564 55.300 0.228 0.000 0.889 88 M CB 2.367 35.175 32.600 0.348 0.000 1.728 88 M HN 0.664 nan 8.290 nan 0.000 0.458 89 A N 0.718 123.746 122.820 0.346 0.000 2.556 89 A HA 1.003 5.323 4.320 -0.000 0.000 0.294 89 A C -0.794 177.168 177.584 0.631 0.000 1.091 89 A CA -0.572 51.709 52.037 0.406 0.000 0.704 89 A CB 2.028 21.208 19.000 0.300 0.000 1.300 89 A HN 1.088 nan 8.150 nan 0.000 0.406 90 G N 0.192 109.314 108.800 0.536 0.000 2.719 90 G HA2 0.520 4.479 3.960 -0.000 0.000 0.298 90 G HA3 0.520 4.479 3.960 -0.000 0.000 0.298 90 G C -1.155 173.874 174.900 0.215 0.000 1.433 90 G CA -0.357 44.985 45.100 0.403 0.000 1.034 90 G HN 0.819 nan 8.290 nan 0.000 0.517 91 H N 2.701 121.667 119.070 -0.174 0.000 2.800 91 H HA 0.373 4.929 4.556 -0.000 0.000 0.291 91 H C 1.104 176.371 175.328 -0.103 0.000 1.076 91 H CA 1.271 57.104 56.048 -0.358 0.000 1.452 91 H CB 1.109 30.422 29.762 -0.749 0.000 1.461 91 H HN 0.794 nan 8.280 nan 0.000 0.488 92 S N 3.577 119.145 115.700 -0.219 0.000 4.150 92 S HA -0.300 4.170 4.470 -0.000 0.000 0.575 92 S C 1.657 176.354 174.600 0.162 0.000 1.878 92 S CA 1.232 59.424 58.200 -0.013 0.000 4.245 92 S CB -1.227 62.021 63.200 0.080 0.000 0.231 92 S HN 0.666 nan 8.310 nan 0.000 0.469 93 L N 2.871 124.208 121.223 0.191 0.000 2.131 93 L HA 0.095 4.435 4.340 -0.000 0.000 0.210 93 L C 2.546 179.558 176.870 0.237 0.000 1.092 93 L CA 3.052 58.028 54.840 0.227 0.000 0.759 93 L CB -2.266 39.865 42.059 0.120 0.000 0.903 93 L HN 0.881 nan 8.230 nan 0.000 0.435 94 G N 0.166 109.070 108.800 0.173 0.000 2.596 94 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.223 94 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.223 94 G C 1.442 176.408 174.900 0.110 0.000 1.120 94 G CA 1.147 46.353 45.100 0.177 0.000 0.752 94 G HN 0.625 nan 8.290 nan 0.000 0.596 95 E N -0.729 119.535 120.200 0.106 0.000 2.160 95 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 95 E C 2.079 178.600 176.600 -0.133 0.000 0.991 95 E CA 0.828 57.224 56.400 -0.006 0.000 0.810 95 E CB -0.236 29.438 29.700 -0.042 0.000 0.742 95 E HN 0.665 nan 8.360 nan 0.000 0.466 96 Y N 0.245 120.522 120.300 -0.038 0.000 2.242 96 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 96 Y C 2.683 178.483 175.900 -0.167 0.000 1.137 96 Y CA 1.465 59.525 58.100 -0.066 0.000 1.181 96 Y CB -0.113 38.335 38.460 -0.020 0.000 0.989 96 Y HN 0.063 nan 8.280 nan 0.000 0.527 97 S N -0.059 115.575 115.700 -0.110 0.000 2.345 97 S HA -0.201 4.269 4.470 -0.000 0.000 0.220 97 S C 2.413 176.558 174.600 -0.758 0.000 1.031 97 S CA 0.809 58.786 58.200 -0.372 0.000 0.996 97 S CB -1.002 61.959 63.200 -0.398 0.000 0.882 97 S HN 0.507 nan 8.310 nan 0.000 0.445 98 A N 2.215 124.417 122.820 -1.030 0.000 1.906 98 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 98 A C 2.155 179.505 177.584 -0.389 0.000 1.282 98 A CA 2.031 53.648 52.037 -0.700 0.000 0.675 98 A CB -1.238 17.623 19.000 -0.232 0.000 0.838 98 A HN 0.474 nan 8.150 nan 0.000 0.469 99 L N -0.967 120.089 121.223 -0.279 0.000 2.141 99 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 99 L C 2.559 179.307 176.870 -0.204 0.000 1.094 99 L CA 1.018 55.733 54.840 -0.207 0.000 0.763 99 L CB -0.576 41.358 42.059 -0.208 0.000 0.908 99 L HN 0.314 nan 8.230 nan 0.000 0.437 100 V N -0.622 119.171 119.914 -0.202 0.000 2.261 100 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 100 V C 2.556 178.534 176.094 -0.192 0.000 1.047 100 V CA 1.961 64.174 62.300 -0.146 0.000 1.015 100 V CB -0.508 31.280 31.823 -0.058 0.000 0.642 100 V HN 0.550 nan 8.190 nan 0.000 0.446 101 C N 0.420 119.514 119.300 -0.343 0.000 2.435 101 C HA 0.052 4.512 4.460 -0.000 0.000 0.279 101 C C 2.869 177.669 174.990 -0.317 0.000 1.321 101 C CA 0.343 59.056 59.018 -0.508 0.000 1.752 101 C CB -1.412 25.692 27.740 -1.060 0.000 1.959 101 C HN 0.602 nan 8.230 nan 0.000 0.500 102 A N 0.028 122.712 122.820 -0.227 0.000 2.239 102 A HA 0.370 4.690 4.320 -0.000 0.000 0.209 102 A C 1.842 179.388 177.584 -0.063 0.000 1.171 102 A CA 1.189 53.164 52.037 -0.103 0.000 0.768 102 A CB -1.004 17.943 19.000 -0.089 0.000 0.790 102 A HN 1.255 nan 8.150 nan 0.000 0.478 103 G N -1.813 106.942 108.800 -0.076 0.000 2.198 103 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.260 103 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.260 103 G C 0.759 175.624 174.900 -0.059 0.000 1.025 103 G CA 0.517 45.592 45.100 -0.043 0.000 0.769 103 G HN 0.633 nan 8.290 nan 0.000 0.507 104 V N -0.586 119.267 119.914 -0.101 0.000 2.599 104 V HA 0.318 4.437 4.120 -0.000 0.000 0.245 104 V C 1.420 177.368 176.094 -0.244 0.000 1.046 104 V CA 1.586 63.811 62.300 -0.126 0.000 1.065 104 V CB 0.088 31.839 31.823 -0.120 0.000 0.703 104 V HN 0.456 nan 8.190 nan 0.000 0.464 105 I N 1.129 121.524 120.570 -0.292 0.000 2.474 105 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 105 I C -0.390 175.640 176.117 -0.146 0.000 1.005 105 I CA -0.716 60.377 61.300 -0.346 0.000 1.113 105 I CB 1.714 39.446 38.000 -0.447 0.000 1.289 105 I HN 0.221 nan 8.210 nan 0.000 0.436 106 D N 4.978 125.322 120.400 -0.094 0.000 2.372 106 D HA -0.086 4.554 4.640 -0.000 0.000 0.243 106 D C 0.962 177.289 176.300 0.045 0.000 1.121 106 D CA -0.187 53.810 54.000 -0.005 0.000 0.898 106 D CB 1.233 42.034 40.800 0.002 0.000 1.202 106 D HN 0.495 nan 8.370 nan 0.000 0.428 107 F N 2.770 122.679 119.950 -0.068 0.000 2.184 107 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 107 F C 2.007 177.767 175.800 -0.066 0.000 1.076 107 F CA 1.871 59.830 58.000 -0.069 0.000 1.295 107 F CB -0.473 38.492 39.000 -0.057 0.000 1.026 107 F HN 0.532 nan 8.300 nan 0.000 0.494 108 A N -0.727 121.954 122.820 -0.232 0.000 1.956 108 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 108 A C 1.963 179.413 177.584 -0.223 0.000 1.188 108 A CA 0.925 52.746 52.037 -0.360 0.000 0.675 108 A CB -0.668 18.207 19.000 -0.209 0.000 0.845 108 A HN 0.317 nan 8.150 nan 0.000 0.455 109 D N 0.920 121.247 120.400 -0.121 0.000 2.116 109 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 109 D C 2.215 178.466 176.300 -0.082 0.000 0.998 109 D CA 1.753 55.708 54.000 -0.075 0.000 0.836 109 D CB -0.480 40.296 40.800 -0.040 0.000 0.951 109 D HN 0.400 nan 8.370 nan 0.000 0.449 110 A N 0.666 123.433 122.820 -0.089 0.000 1.883 110 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 110 A C 2.597 180.104 177.584 -0.129 0.000 1.186 110 A CA 1.624 53.632 52.037 -0.049 0.000 0.624 110 A CB -0.845 18.163 19.000 0.014 0.000 0.822 110 A HN 0.167 nan 8.150 nan 0.000 0.444 111 V N -0.013 119.747 119.914 -0.257 0.000 2.343 111 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 111 V C 2.644 178.624 176.094 -0.190 0.000 1.051 111 V CA 2.340 64.465 62.300 -0.291 0.000 1.036 111 V CB -0.834 30.687 31.823 -0.505 0.000 0.654 111 V HN 0.551 nan 8.190 nan 0.000 0.451 112 R N -0.735 119.668 120.500 -0.161 0.000 2.115 112 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 112 R C 2.184 178.426 176.300 -0.096 0.000 1.100 112 R CA 0.927 56.963 56.100 -0.107 0.000 0.980 112 R CB -0.487 29.767 30.300 -0.077 0.000 0.875 112 R HN 0.320 nan 8.270 nan 0.000 0.445 113 L N 1.222 122.392 121.223 -0.087 0.000 1.989 113 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 113 L C 2.248 179.019 176.870 -0.165 0.000 1.071 113 L CA 1.748 56.548 54.840 -0.067 0.000 0.749 113 L CB -0.611 41.445 42.059 -0.005 0.000 0.890 113 L HN 0.084 nan 8.230 nan 0.000 0.431 114 V N -3.005 116.770 119.914 -0.232 0.000 2.809 114 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 114 V C 2.285 178.278 176.094 -0.170 0.000 1.080 114 V CA 1.616 63.733 62.300 -0.304 0.000 1.102 114 V CB -0.980 30.654 31.823 -0.315 0.000 0.705 114 V HN 0.635 nan 8.190 nan 0.000 0.475 115 E N 0.240 120.369 120.200 -0.118 0.000 2.072 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 115 E C 2.157 178.671 176.600 -0.144 0.000 0.982 115 E CA 1.458 57.832 56.400 -0.042 0.000 0.803 115 E CB -0.137 29.570 29.700 0.011 0.000 0.755 115 E HN 0.615 nan 8.360 nan 0.000 0.453 116 M N 0.282 119.724 119.600 -0.264 0.000 2.159 116 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 116 M C 2.451 178.228 176.300 -0.871 0.000 1.063 116 M CA 1.359 56.304 55.300 -0.593 0.000 1.110 116 M CB -0.049 32.268 32.600 -0.472 0.000 1.374 116 M HN -0.004 nan 8.290 nan 0.000 0.411 117 R N -0.111 120.141 120.500 -0.414 0.000 2.075 117 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 117 R C 2.175 178.396 176.300 -0.132 0.000 1.140 117 R CA 2.039 58.022 56.100 -0.196 0.000 0.928 117 R CB -1.015 29.204 30.300 -0.135 0.000 0.834 117 R HN 0.453 nan 8.270 nan 0.000 0.429 118 G N 1.022 109.782 108.800 -0.067 0.000 2.728 118 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.224 118 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.224 118 G C 1.250 176.192 174.900 0.070 0.000 1.139 118 G CA 1.678 46.833 45.100 0.091 0.000 0.761 118 G HN 0.395 nan 8.290 nan 0.000 0.621 119 K N -0.683 119.620 120.400 -0.161 0.000 2.021 119 K HA 0.074 4.394 4.320 -0.000 0.000 0.205 119 K C 2.323 178.860 176.600 -0.105 0.000 1.047 119 K CA 1.033 57.159 56.287 -0.269 0.000 0.943 119 K CB -0.349 31.902 32.500 -0.414 0.000 0.725 119 K HN 0.271 nan 8.250 nan 0.000 0.439 120 F N 1.645 121.573 119.950 -0.037 0.000 2.115 120 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 120 F C 2.383 178.174 175.800 -0.014 0.000 1.092 120 F CA 1.236 59.220 58.000 -0.027 0.000 1.245 120 F CB -1.024 37.972 39.000 -0.007 0.000 0.995 120 F HN 0.019 nan 8.300 nan 0.000 0.481 121 M N -0.618 119.085 119.600 0.172 0.000 2.066 121 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 121 M C 2.355 178.705 176.300 0.083 0.000 1.074 121 M CA 1.919 57.285 55.300 0.109 0.000 1.114 121 M CB -0.650 31.999 32.600 0.081 0.000 1.306 121 M HN 0.024 nan 8.290 nan 0.000 0.411 122 Q N 0.966 120.819 119.800 0.088 0.000 2.248 122 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 122 Q C 1.371 177.383 176.000 0.021 0.000 0.984 122 Q CA 1.916 57.768 55.803 0.081 0.000 0.875 122 Q CB -0.187 28.595 28.738 0.074 0.000 0.910 122 Q HN 0.692 nan 8.270 nan 0.000 0.433 123 E N -2.456 117.750 120.200 0.012 0.000 2.481 123 E HA 0.207 4.557 4.350 -0.000 0.000 0.198 123 E C 1.106 177.716 176.600 0.017 0.000 1.027 123 E CA 0.456 56.853 56.400 -0.005 0.000 0.900 123 E CB 0.286 29.975 29.700 -0.019 0.000 0.993 123 E HN 0.283 nan 8.360 nan 0.000 0.482 124 A N 1.363 124.202 122.820 0.032 0.000 2.044 124 A HA 0.197 4.517 4.320 -0.000 0.000 0.213 124 A C 1.078 178.673 177.584 0.018 0.000 1.169 124 A CA 0.710 52.760 52.037 0.022 0.000 0.724 124 A CB 0.235 19.251 19.000 0.026 0.000 0.840 124 A HN 0.288 nan 8.150 nan 0.000 0.463 125 V N -2.708 117.219 119.914 0.023 0.000 2.577 125 V HA 0.636 4.756 4.120 -0.000 0.000 0.303 125 V C -3.443 172.668 176.094 0.029 0.000 1.042 125 V CA -2.801 59.514 62.300 0.026 0.000 0.872 125 V CB 1.674 33.509 31.823 0.021 0.000 0.998 125 V HN 0.069 nan 8.190 nan 0.000 0.423 126 P HA 0.266 nan 4.420 nan 0.000 0.271 126 P C -0.156 177.164 177.300 0.033 0.000 1.216 126 P CA 0.050 63.166 63.100 0.026 0.000 0.771 126 P CB 0.535 32.248 31.700 0.021 0.000 0.864 127 E N 1.282 121.503 120.200 0.036 0.000 2.392 127 E HA 0.205 4.555 4.350 -0.000 0.000 0.264 127 E C 1.188 177.807 176.600 0.033 0.000 1.024 127 E CA 0.994 57.419 56.400 0.041 0.000 0.903 127 E CB 0.067 29.797 29.700 0.049 0.000 0.963 127 E HN 0.798 nan 8.360 nan 0.000 0.432 128 G N 2.866 111.684 108.800 0.031 0.000 2.179 128 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 128 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 128 G C 1.053 175.973 174.900 0.033 0.000 0.977 128 G CA 0.696 45.813 45.100 0.028 0.000 0.641 128 G HN 0.592 nan 8.290 nan 0.000 0.533 129 T N 0.005 114.583 114.554 0.040 0.000 2.851 129 T HA 0.380 4.730 4.350 -0.000 0.000 0.262 129 T C 1.559 176.300 174.700 0.069 0.000 1.043 129 T CA 1.856 63.990 62.100 0.057 0.000 1.140 129 T CB -0.009 68.896 68.868 0.061 0.000 0.872 129 T HN 1.056 nan 8.240 nan 0.000 0.446 130 G N -0.288 108.539 108.800 0.045 0.000 2.932 130 G HA2 0.743 4.703 3.960 -0.000 0.000 0.283 130 G HA3 0.743 4.703 3.960 -0.000 0.000 0.283 130 G C -1.510 173.401 174.900 0.019 0.000 1.336 130 G CA -0.204 44.912 45.100 0.027 0.000 1.056 130 G HN 0.483 nan 8.290 nan 0.000 0.522 131 A N -0.802 122.021 122.820 0.005 0.000 2.608 131 A HA 0.738 5.058 4.320 -0.000 0.000 0.292 131 A C -0.987 176.595 177.584 -0.003 0.000 1.066 131 A CA -0.579 51.461 52.037 0.006 0.000 0.676 131 A CB 1.218 20.227 19.000 0.014 0.000 1.277 131 A HN 0.647 nan 8.150 nan 0.000 0.413 132 M N 0.545 120.145 119.600 -0.001 0.000 2.530 132 M HA 0.725 5.205 4.480 -0.000 0.000 0.307 132 M C -0.259 176.041 176.300 0.000 0.000 1.161 132 M CA -0.526 54.773 55.300 -0.002 0.000 0.903 132 M CB 2.424 35.025 32.600 0.002 0.000 1.711 132 M HN 1.186 nan 8.290 nan 0.000 0.451 133 A N 1.505 124.324 122.820 -0.002 0.000 2.475 133 A HA 0.945 5.265 4.320 -0.000 0.000 0.301 133 A C -1.395 176.187 177.584 -0.003 0.000 1.059 133 A CA -0.734 51.303 52.037 -0.000 0.000 0.710 133 A CB 1.627 20.628 19.000 0.002 0.000 1.288 133 A HN 0.886 nan 8.150 nan 0.000 0.408 134 A N 1.660 124.480 122.820 0.000 0.000 2.258 134 A HA 0.625 4.945 4.320 -0.000 0.000 0.316 134 A C -0.784 176.804 177.584 0.006 0.000 1.279 134 A CA -0.334 51.703 52.037 0.001 0.000 0.876 134 A CB -0.159 18.842 19.000 0.002 0.000 1.170 134 A HN 0.579 nan 8.150 nan 0.000 0.520 135 I N 4.360 124.935 120.570 0.008 0.000 2.301 135 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 135 I C -0.250 175.882 176.117 0.025 0.000 1.046 135 I CA -1.205 60.105 61.300 0.016 0.000 1.282 135 I CB 0.591 38.602 38.000 0.018 0.000 1.409 135 I HN 0.356 nan 8.210 nan 0.000 0.484 136 I N 5.568 126.152 120.570 0.023 0.000 2.315 136 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 136 I C 1.146 177.280 176.117 0.029 0.000 1.006 136 I CA -0.463 60.853 61.300 0.027 0.000 1.265 136 I CB 0.327 38.339 38.000 0.020 0.000 1.387 136 I HN 0.817 nan 8.210 nan 0.000 0.475 137 G N 5.493 114.315 108.800 0.036 0.000 2.131 137 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.201 137 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.201 137 G C -0.288 174.634 174.900 0.036 0.000 1.000 137 G CA -0.476 44.645 45.100 0.034 0.000 0.680 137 G HN 0.470 nan 8.290 nan 0.000 0.514 138 L N 1.198 122.448 121.223 0.045 0.000 2.341 138 L HA 0.479 4.819 4.340 -0.000 0.000 0.267 138 L C 0.299 177.205 176.870 0.061 0.000 1.009 138 L CA -1.169 53.699 54.840 0.047 0.000 0.819 138 L CB 1.419 43.505 42.059 0.046 0.000 1.323 138 L HN 0.387 nan 8.230 nan 0.000 0.425 139 D N 0.383 120.816 120.400 0.055 0.000 2.368 139 D HA -0.059 4.581 4.640 -0.000 0.000 0.240 139 D C -0.137 176.215 176.300 0.086 0.000 1.169 139 D CA -0.472 53.565 54.000 0.061 0.000 0.906 139 D CB 1.227 42.052 40.800 0.042 0.000 1.187 139 D HN 0.436 nan 8.370 nan 0.000 0.435 140 D N 0.859 121.320 120.400 0.101 0.000 2.158 140 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 140 D C 1.838 178.215 176.300 0.129 0.000 0.995 140 D CA 1.883 55.980 54.000 0.161 0.000 0.846 140 D CB -0.260 40.598 40.800 0.097 0.000 0.941 140 D HN 0.605 nan 8.370 nan 0.000 0.456 141 A N 0.010 122.875 122.820 0.075 0.000 1.943 141 A HA 0.002 4.322 4.320 -0.000 0.000 0.213 141 A C 2.348 179.966 177.584 0.057 0.000 1.181 141 A CA 0.871 52.944 52.037 0.060 0.000 0.653 141 A CB -0.184 18.836 19.000 0.034 0.000 0.833 141 A HN 0.100 nan 8.150 nan 0.000 0.451 142 S N 0.345 116.076 115.700 0.052 0.000 2.419 142 S HA -0.108 4.361 4.470 -0.000 0.000 0.233 142 S C 1.730 176.361 174.600 0.052 0.000 1.016 142 S CA 1.432 59.660 58.200 0.046 0.000 0.974 142 S CB -0.461 62.763 63.200 0.040 0.000 0.786 142 S HN 0.567 nan 8.310 nan 0.000 0.492 143 I N 1.613 122.224 120.570 0.069 0.000 2.193 143 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 143 I C 2.840 178.998 176.117 0.069 0.000 1.084 143 I CA 0.987 62.328 61.300 0.068 0.000 1.365 143 I CB -0.955 37.096 38.000 0.084 0.000 1.064 143 I HN 0.252 nan 8.210 nan 0.000 0.410 144 A N 1.443 124.319 122.820 0.093 0.000 1.915 144 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 144 A C 2.457 180.076 177.584 0.060 0.000 1.198 144 A CA 2.523 54.611 52.037 0.085 0.000 0.647 144 A CB -0.725 18.331 19.000 0.093 0.000 0.825 144 A HN 0.430 nan 8.150 nan 0.000 0.456 145 K N -0.675 119.756 120.400 0.052 0.000 1.991 145 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 145 K C 2.274 178.897 176.600 0.037 0.000 1.045 145 K CA 1.228 57.539 56.287 0.041 0.000 0.937 145 K CB -0.456 32.066 32.500 0.036 0.000 0.720 145 K HN 0.330 nan 8.250 nan 0.000 0.438 146 A N 1.370 124.212 122.820 0.037 0.000 1.915 146 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 146 A C 2.536 180.140 177.584 0.033 0.000 1.198 146 A CA 2.126 54.183 52.037 0.033 0.000 0.647 146 A CB -1.321 17.699 19.000 0.032 0.000 0.825 146 A HN 0.623 nan 8.150 nan 0.000 0.456 147 C N -1.326 117.996 119.300 0.037 0.000 2.432 147 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 147 C C 2.679 177.692 174.990 0.038 0.000 1.249 147 C CA 1.217 60.257 59.018 0.036 0.000 1.725 147 C CB -1.344 26.418 27.740 0.036 0.000 2.028 147 C HN 0.722 nan 8.230 nan 0.000 0.477 148 E N 0.498 120.722 120.200 0.039 0.000 2.153 148 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 148 E C 1.925 178.546 176.600 0.034 0.000 0.988 148 E CA 1.218 57.641 56.400 0.038 0.000 0.811 148 E CB -0.094 29.628 29.700 0.037 0.000 0.746 148 E HN 0.703 nan 8.360 nan 0.000 0.466 149 E N -0.243 119.976 120.200 0.031 0.000 2.385 149 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 149 E C 1.575 178.192 176.600 0.027 0.000 1.013 149 E CA 0.521 56.937 56.400 0.027 0.000 0.866 149 E CB 0.307 30.021 29.700 0.024 0.000 0.832 149 E HN 0.167 nan 8.360 nan 0.000 0.500 150 A N 1.138 123.977 122.820 0.031 0.000 2.218 150 A HA 0.308 4.628 4.320 -0.000 0.000 0.209 150 A C 2.165 179.772 177.584 0.039 0.000 1.168 150 A CA 0.759 52.815 52.037 0.032 0.000 0.804 150 A CB -0.103 18.916 19.000 0.032 0.000 0.834 150 A HN 0.244 nan 8.150 nan 0.000 0.482 151 A N -0.700 122.145 122.820 0.043 0.000 1.854 151 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 151 A C 1.199 178.814 177.584 0.051 0.000 1.192 151 A CA 1.328 53.400 52.037 0.058 0.000 0.611 151 A CB -0.342 18.692 19.000 0.057 0.000 0.832 151 A HN 0.522 nan 8.150 nan 0.000 0.442 152 E N -2.540 117.680 120.200 0.034 0.000 2.637 152 E HA -0.271 4.079 4.350 -0.000 0.000 0.265 152 E C 0.886 177.493 176.600 0.011 0.000 1.073 152 E CA 0.661 57.073 56.400 0.020 0.000 0.778 152 E CB -1.593 28.116 29.700 0.016 0.000 1.362 152 E HN 1.573 nan 8.360 nan 0.000 0.413 153 G N -0.994 107.819 108.800 0.022 0.000 2.308 153 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 153 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 153 G C 0.394 175.305 174.900 0.018 0.000 1.032 153 G CA 0.403 45.510 45.100 0.011 0.000 0.623 153 G HN 0.368 nan 8.290 nan 0.000 0.506 154 Q N -0.437 119.377 119.800 0.023 0.000 2.226 154 Q HA 0.648 4.988 4.340 -0.000 0.000 0.171 154 Q C -0.213 175.996 176.000 0.349 0.000 1.077 154 Q CA -0.176 55.681 55.803 0.091 0.000 1.135 154 Q CB 1.170 29.937 28.738 0.049 0.000 1.413 154 Q HN 0.271 nan 8.270 nan 0.000 0.589 155 V N 1.056 121.340 119.914 0.616 0.000 2.407 155 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 155 V C -1.046 175.037 176.094 -0.018 0.000 1.018 155 V CA -0.474 61.877 62.300 0.085 0.000 0.842 155 V CB 1.593 33.287 31.823 -0.214 0.000 0.996 155 V HN 0.423 nan 8.190 nan 0.000 0.426 156 V N 5.101 125.028 119.914 0.022 0.000 2.932 156 V HA 0.977 5.097 4.120 -0.000 0.000 0.307 156 V C -0.682 175.418 176.094 0.009 0.000 1.147 156 V CA 0.345 62.645 62.300 0.001 0.000 0.951 156 V CB 2.606 34.445 31.823 0.026 0.000 1.031 156 V HN 1.155 nan 8.190 nan 0.000 0.426 157 S N 5.626 121.324 115.700 -0.004 0.000 2.615 157 S HA 0.697 5.167 4.470 -0.000 0.000 0.268 157 S C -3.416 171.164 174.600 -0.034 0.000 1.146 157 S CA -1.174 57.027 58.200 0.002 0.000 0.818 157 S CB 2.061 65.275 63.200 0.023 0.000 1.111 157 S HN 0.713 nan 8.310 nan 0.000 0.465 158 P HA 0.265 nan 4.420 nan 0.000 0.271 158 P C 0.796 177.938 177.300 -0.264 0.000 1.220 158 P CA -0.255 62.720 63.100 -0.209 0.000 0.768 158 P CB 0.954 32.489 31.700 -0.276 0.000 0.848 159 V N -0.219 119.536 119.914 -0.265 0.000 3.473 159 V HA 0.365 4.485 4.120 -0.000 0.000 0.253 159 V C 0.149 176.112 176.094 -0.218 0.000 1.340 159 V CA 0.417 62.632 62.300 -0.142 0.000 1.103 159 V CB -0.341 31.496 31.823 0.023 0.000 0.881 159 V HN 0.255 nan 8.190 nan 0.000 0.451 160 N N 1.119 119.654 118.700 -0.275 0.000 2.524 160 N HA 0.547 5.287 4.740 -0.000 0.000 0.261 160 N C -1.538 173.840 175.510 -0.221 0.000 0.998 160 N CA -0.329 52.622 53.050 -0.166 0.000 0.915 160 N CB 1.146 39.641 38.487 0.012 0.000 1.187 160 N HN 0.262 nan 8.380 nan 0.000 0.507 161 F N 1.903 121.915 119.950 0.102 0.000 2.451 161 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 161 F C 1.448 177.381 175.800 0.223 0.000 1.178 161 F CA -0.573 57.502 58.000 0.125 0.000 1.210 161 F CB 0.211 39.264 39.000 0.089 0.000 1.504 161 F HN 0.307 nan 8.300 nan 0.000 0.598 162 N N 0.502 119.398 118.700 0.328 0.000 2.245 162 N HA 0.011 4.751 4.740 -0.000 0.000 0.185 162 N C 0.591 176.307 175.510 0.343 0.000 1.036 162 N CA 0.878 54.136 53.050 0.347 0.000 0.857 162 N CB 0.097 38.685 38.487 0.169 0.000 1.015 162 N HN 0.487 nan 8.380 nan 0.000 0.436 163 S N -0.935 114.900 115.700 0.226 0.000 2.776 163 S HA 0.602 5.072 4.470 -0.000 0.000 0.292 163 S C -3.048 171.643 174.600 0.150 0.000 1.187 163 S CA -1.421 56.886 58.200 0.178 0.000 0.834 163 S CB 1.653 64.932 63.200 0.132 0.000 1.199 163 S HN -0.200 nan 8.310 nan 0.000 0.514 164 P HA 0.274 nan 4.420 nan 0.000 0.262 164 P C 0.892 178.240 177.300 0.079 0.000 1.199 164 P CA 1.663 64.814 63.100 0.086 0.000 0.763 164 P CB -0.189 31.544 31.700 0.055 0.000 0.790 165 G N 2.208 111.057 108.800 0.083 0.000 2.203 165 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 165 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 165 G C -0.035 174.906 174.900 0.068 0.000 1.012 165 G CA 0.243 45.384 45.100 0.068 0.000 0.749 165 G HN 0.714 nan 8.290 nan 0.000 0.512 166 Q N -0.522 119.332 119.800 0.090 0.000 2.294 166 Q HA 0.592 4.932 4.340 -0.000 0.000 0.264 166 Q C -1.342 174.716 176.000 0.096 0.000 0.992 166 Q CA -0.766 55.084 55.803 0.078 0.000 0.747 166 Q CB 2.202 30.980 28.738 0.068 0.000 1.262 166 Q HN 0.301 nan 8.270 nan 0.000 0.452 167 V N 3.957 123.906 119.914 0.058 0.000 2.588 167 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 167 V C -0.339 175.726 176.094 -0.049 0.000 1.042 167 V CA -0.762 61.536 62.300 -0.003 0.000 0.877 167 V CB 1.989 33.816 31.823 0.008 0.000 0.996 167 V HN 0.645 nan 8.190 nan 0.000 0.425 168 V N 6.187 126.048 119.914 -0.088 0.000 2.509 168 V HA 0.553 4.673 4.120 -0.000 0.000 0.284 168 V C 0.054 176.086 176.094 -0.103 0.000 1.047 168 V CA -0.237 62.025 62.300 -0.064 0.000 0.952 168 V CB 1.518 33.330 31.823 -0.018 0.000 0.988 168 V HN 0.808 nan 8.190 nan 0.000 0.469 169 I N 1.890 122.425 120.570 -0.059 0.000 3.067 169 I HA 1.076 5.246 4.170 -0.000 0.000 0.312 169 I C -0.324 175.776 176.117 -0.028 0.000 1.073 169 I CA -0.862 60.406 61.300 -0.054 0.000 1.016 169 I CB 2.339 40.317 38.000 -0.036 0.000 1.227 169 I HN 0.706 nan 8.210 nan 0.000 0.456 170 A N 1.440 124.244 122.820 -0.027 0.000 2.567 170 A HA 0.928 5.248 4.320 -0.000 0.000 0.291 170 A C -0.395 177.159 177.584 -0.051 0.000 1.048 170 A CA -0.001 52.019 52.037 -0.028 0.000 0.661 170 A CB 0.744 19.730 19.000 -0.024 0.000 1.288 170 A HN 2.048 nan 8.150 nan 0.000 0.424 171 G N -0.657 108.095 108.800 -0.081 0.000 2.334 171 G HA2 0.435 4.395 3.960 -0.000 0.000 0.249 171 G HA3 0.435 4.395 3.960 -0.000 0.000 0.249 171 G C -0.965 173.835 174.900 -0.167 0.000 1.327 171 G CA -0.232 44.757 45.100 -0.185 0.000 0.979 171 G HN 1.502 nan 8.290 nan 0.000 0.471 172 H N 1.542 120.619 119.070 0.012 0.000 2.964 172 H HA 0.317 4.873 4.556 -0.000 0.000 0.328 172 H C 1.794 177.127 175.328 0.009 0.000 1.030 172 H CA 0.607 56.661 56.048 0.009 0.000 1.445 172 H CB 1.420 31.187 29.762 0.008 0.000 1.449 172 H HN 0.801 nan 8.280 nan 0.000 0.581 173 K N 2.740 123.210 120.400 0.117 0.000 2.077 173 K HA -0.314 4.006 4.320 -0.000 0.000 0.213 173 K C 1.031 177.669 176.600 0.063 0.000 1.051 173 K CA 2.271 58.597 56.287 0.066 0.000 0.929 173 K CB -0.020 32.510 32.500 0.051 0.000 0.715 173 K HN 0.597 nan 8.250 nan 0.000 0.451 174 E N 0.950 121.193 120.200 0.071 0.000 2.023 174 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 174 E C 2.186 178.819 176.600 0.054 0.000 1.003 174 E CA 1.843 58.273 56.400 0.050 0.000 0.809 174 E CB -0.481 29.240 29.700 0.034 0.000 0.755 174 E HN 0.533 nan 8.360 nan 0.000 0.449 175 A N 0.670 123.539 122.820 0.082 0.000 1.917 175 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 175 A C 2.520 180.135 177.584 0.052 0.000 1.182 175 A CA 1.709 53.791 52.037 0.075 0.000 0.633 175 A CB -0.937 18.135 19.000 0.121 0.000 0.819 175 A HN 0.147 nan 8.150 nan 0.000 0.448 176 V N -0.076 119.866 119.914 0.047 0.000 2.282 176 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 176 V C 2.395 178.504 176.094 0.025 0.000 1.057 176 V CA 2.474 64.790 62.300 0.027 0.000 1.032 176 V CB -0.998 30.837 31.823 0.020 0.000 0.645 176 V HN 0.665 nan 8.190 nan 0.000 0.447 177 E N -0.142 120.074 120.200 0.027 0.000 2.048 177 E HA -0.294 4.056 4.350 -0.000 0.000 0.202 177 E C 2.468 179.081 176.600 0.022 0.000 1.021 177 E CA 1.879 58.292 56.400 0.022 0.000 0.825 177 E CB -0.266 29.447 29.700 0.022 0.000 0.756 177 E HN 0.499 nan 8.360 nan 0.000 0.454 178 R N 0.069 120.584 120.500 0.026 0.000 2.103 178 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 178 R C 2.312 178.626 176.300 0.023 0.000 1.142 178 R CA 1.429 57.544 56.100 0.023 0.000 0.960 178 R CB -0.329 29.987 30.300 0.027 0.000 0.858 178 R HN 0.168 nan 8.270 nan 0.000 0.439 179 A N 0.246 123.081 122.820 0.025 0.000 1.897 179 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 179 A C 2.376 179.972 177.584 0.020 0.000 1.181 179 A CA 1.451 53.502 52.037 0.023 0.000 0.620 179 A CB -1.026 17.988 19.000 0.023 0.000 0.821 179 A HN 0.461 nan 8.150 nan 0.000 0.443 180 G N -0.090 108.721 108.800 0.017 0.000 2.459 180 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 180 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 180 G C 1.797 176.707 174.900 0.016 0.000 1.183 180 G CA 1.778 46.888 45.100 0.015 0.000 0.776 180 G HN 0.797 nan 8.290 nan 0.000 0.552 181 A N 1.386 124.215 122.820 0.016 0.000 1.859 181 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 181 A C 2.897 180.491 177.584 0.016 0.000 1.198 181 A CA 2.950 54.996 52.037 0.015 0.000 0.629 181 A CB -1.178 17.831 19.000 0.015 0.000 0.830 181 A HN 1.050 nan 8.150 nan 0.000 0.446 182 A N -0.874 121.957 122.820 0.018 0.000 1.884 182 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 182 A C 2.362 179.958 177.584 0.020 0.000 1.197 182 A CA 2.067 54.115 52.037 0.019 0.000 0.637 182 A CB -1.563 17.451 19.000 0.022 0.000 0.827 182 A HN 0.697 nan 8.150 nan 0.000 0.450 183 C N -0.721 118.592 119.300 0.021 0.000 2.413 183 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 183 C C 2.754 177.756 174.990 0.021 0.000 1.265 183 C CA 1.205 60.237 59.018 0.023 0.000 1.752 183 C CB -0.977 26.777 27.740 0.024 0.000 1.998 183 C HN 0.540 nan 8.230 nan 0.000 0.489 184 K N 1.094 121.505 120.400 0.018 0.000 2.026 184 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 184 K C 2.336 178.946 176.600 0.016 0.000 1.048 184 K CA 1.558 57.854 56.287 0.016 0.000 0.929 184 K CB -0.686 31.822 32.500 0.014 0.000 0.713 184 K HN 0.481 nan 8.250 nan 0.000 0.439 185 A N 1.403 124.232 122.820 0.016 0.000 1.971 185 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 185 A C 2.179 179.773 177.584 0.016 0.000 1.182 185 A CA 2.398 54.444 52.037 0.015 0.000 0.649 185 A CB -0.493 18.516 19.000 0.015 0.000 0.818 185 A HN 0.379 nan 8.150 nan 0.000 0.458 186 A N -2.817 120.014 122.820 0.018 0.000 2.308 186 A HA 0.469 4.789 4.320 -0.000 0.000 0.217 186 A C 1.461 179.057 177.584 0.020 0.000 1.216 186 A CA 1.115 53.164 52.037 0.020 0.000 0.864 186 A CB -0.341 18.673 19.000 0.023 0.000 0.902 186 A HN 1.887 nan 8.150 nan 0.000 0.499 187 G N -2.099 106.713 108.800 0.019 0.000 2.173 187 G HA2 0.271 4.230 3.960 -0.000 0.000 0.142 187 G HA3 0.271 4.230 3.960 -0.000 0.000 0.142 187 G C 0.230 175.142 174.900 0.020 0.000 1.019 187 G CA -0.041 45.070 45.100 0.018 0.000 0.699 187 G HN 1.275 nan 8.290 nan 0.000 0.495 188 A N 0.079 122.911 122.820 0.021 0.000 2.340 188 A HA 0.758 5.078 4.320 -0.000 0.000 0.268 188 A C 1.254 178.849 177.584 0.019 0.000 1.100 188 A CA 0.910 52.960 52.037 0.022 0.000 0.803 188 A CB 0.857 19.871 19.000 0.023 0.000 1.043 188 A HN 0.451 nan 8.150 nan 0.000 0.488 189 K N 0.471 120.882 120.400 0.019 0.000 2.097 189 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 189 K C 0.353 176.961 176.600 0.014 0.000 1.050 189 K CA 1.438 57.735 56.287 0.016 0.000 0.938 189 K CB -0.001 32.508 32.500 0.016 0.000 0.718 189 K HN 0.698 nan 8.250 nan 0.000 0.442 190 R N -1.034 119.475 120.500 0.015 0.000 2.522 190 R HA 0.418 4.758 4.340 -0.000 0.000 0.273 190 R C -1.875 174.433 176.300 0.013 0.000 1.133 190 R CA -0.347 55.761 56.100 0.013 0.000 0.969 190 R CB 2.147 32.454 30.300 0.012 0.000 1.235 190 R HN 0.114 nan 8.270 nan 0.000 0.433 191 A N 4.014 126.841 122.820 0.012 0.000 2.273 191 A HA 0.488 4.808 4.320 -0.000 0.000 0.320 191 A C -0.701 176.887 177.584 0.008 0.000 1.358 191 A CA -0.632 51.411 52.037 0.010 0.000 0.910 191 A CB 0.061 19.068 19.000 0.011 0.000 1.159 191 A HN 0.410 nan 8.150 nan 0.000 0.526 192 L N 1.671 122.897 121.223 0.006 0.000 2.287 192 L HA 0.707 5.047 4.340 -0.000 0.000 0.287 192 L C -2.937 173.935 176.870 0.003 0.000 1.022 192 L CA -3.161 51.682 54.840 0.004 0.000 0.814 192 L CB 0.219 42.280 42.059 0.003 0.000 1.217 192 L HN 0.140 nan 8.230 nan 0.000 0.420 193 P HA 0.346 nan 4.420 nan 0.000 0.271 193 P C -0.754 176.546 177.300 0.000 0.000 1.216 193 P CA 0.128 63.230 63.100 0.003 0.000 0.771 193 P CB 0.795 32.497 31.700 0.004 0.000 0.864 194 L N 5.795 127.018 121.223 0.000 0.000 2.317 194 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 194 L C -1.731 175.137 176.870 -0.003 0.000 1.024 194 L CA -1.768 53.071 54.840 -0.002 0.000 0.810 194 L CB 1.544 43.603 42.059 -0.001 0.000 1.240 194 L HN 0.291 nan 8.230 nan 0.000 0.427 195 P HA 0.189 nan 4.420 nan 0.000 0.219 195 P C -0.887 176.407 177.300 -0.010 0.000 1.832 195 P CA -0.002 63.093 63.100 -0.008 0.000 1.014 195 P CB 0.366 32.058 31.700 -0.013 0.000 1.939 196 V N 0.718 120.629 119.914 -0.005 0.000 2.789 196 V HA 0.152 4.272 4.120 -0.000 0.000 0.311 196 V C 1.588 177.684 176.094 0.003 0.000 1.073 196 V CA -0.163 62.134 62.300 -0.005 0.000 0.921 196 V CB 1.961 33.782 31.823 -0.004 0.000 1.009 196 V HN 0.121 nan 8.190 nan 0.000 0.426 197 S N 2.525 118.231 115.700 0.010 0.000 2.359 197 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 197 S C 0.581 175.192 174.600 0.019 0.000 1.035 197 S CA 1.187 59.402 58.200 0.025 0.000 1.018 197 S CB 0.084 63.315 63.200 0.052 0.000 0.876 197 S HN 0.547 nan 8.310 nan 0.000 0.448 198 V N 4.063 123.983 119.914 0.010 0.000 2.328 198 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 198 V C -2.458 173.618 176.094 -0.030 0.000 1.021 198 V CA -2.000 60.301 62.300 0.001 0.000 0.838 198 V CB 1.238 33.067 31.823 0.010 0.000 0.999 198 V HN 0.157 nan 8.190 nan 0.000 0.447 199 P HA 0.136 nan 4.420 nan 0.000 0.256 199 P C 0.028 177.273 177.300 -0.092 0.000 1.688 199 P CA 0.028 63.096 63.100 -0.054 0.000 1.162 199 P CB -0.013 31.652 31.700 -0.059 0.000 1.870 200 S N 2.040 117.639 115.700 -0.168 0.000 2.564 200 S HA 0.103 4.573 4.470 -0.000 0.000 0.278 200 S C 0.445 174.846 174.600 -0.332 0.000 1.333 200 S CA -0.189 57.745 58.200 -0.444 0.000 1.048 200 S CB -0.435 62.273 63.200 -0.820 0.000 0.900 200 S HN 0.585 nan 8.310 nan 0.000 0.505 201 H N -2.698 116.392 119.070 0.034 0.000 3.270 201 H HA -0.168 4.388 4.556 -0.000 0.000 0.215 201 H C 0.383 175.723 175.328 0.020 0.000 1.133 201 H CA 0.662 56.721 56.048 0.018 0.000 1.150 201 H CB -2.366 27.382 29.762 -0.023 0.000 1.166 201 H HN 0.889 nan 8.280 nan 0.000 0.315 202 C N -2.171 117.185 119.300 0.093 0.000 2.711 202 C HA 0.879 5.339 4.460 -0.000 0.000 0.410 202 C C 2.261 177.311 174.990 0.100 0.000 1.553 202 C CA -0.201 58.863 59.018 0.076 0.000 1.759 202 C CB 0.811 28.557 27.740 0.010 0.000 2.077 202 C HN 0.386 nan 8.230 nan 0.000 0.483 203 A N -0.086 122.777 122.820 0.071 0.000 2.019 203 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 203 A C 1.979 179.570 177.584 0.013 0.000 1.164 203 A CA 1.546 53.627 52.037 0.073 0.000 0.644 203 A CB -0.880 18.146 19.000 0.043 0.000 0.805 203 A HN 0.850 nan 8.150 nan 0.000 0.449 204 L N -0.958 120.251 121.223 -0.024 0.000 2.456 204 L HA -0.085 4.255 4.340 -0.000 0.000 0.224 204 L C 1.920 178.778 176.870 -0.020 0.000 1.148 204 L CA 0.403 55.216 54.840 -0.046 0.000 0.825 204 L CB -0.412 41.585 42.059 -0.104 0.000 0.937 204 L HN 0.357 nan 8.230 nan 0.000 0.450 205 M N -1.012 118.597 119.600 0.015 0.000 2.561 205 M HA -0.004 4.476 4.480 -0.000 0.000 0.238 205 M C 1.812 178.115 176.300 0.005 0.000 1.131 205 M CA 0.406 55.725 55.300 0.033 0.000 1.046 205 M CB -0.387 32.254 32.600 0.067 0.000 1.532 205 M HN 0.021 nan 8.290 nan 0.000 0.497 206 K N 2.009 122.353 120.400 -0.093 0.000 2.015 206 K HA -0.165 4.155 4.320 -0.000 0.000 0.220 206 K C -0.920 175.560 176.600 -0.199 0.000 1.055 206 K CA 2.036 58.128 56.287 -0.325 0.000 0.951 206 K CB -1.732 30.552 32.500 -0.359 0.000 0.725 206 K HN 0.132 nan 8.250 nan 0.000 0.449 207 P HA -0.073 nan 4.420 nan 0.000 0.218 207 P C 0.919 178.158 177.300 -0.101 0.000 1.149 207 P CA 1.804 64.838 63.100 -0.111 0.000 0.817 207 P CB -0.172 31.482 31.700 -0.077 0.000 0.785 208 A N -0.154 122.639 122.820 -0.044 0.000 1.972 208 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 208 A C 2.252 179.819 177.584 -0.029 0.000 1.169 208 A CA 2.066 54.106 52.037 0.004 0.000 0.635 208 A CB -1.375 17.690 19.000 0.109 0.000 0.810 208 A HN 0.232 nan 8.150 nan 0.000 0.446 209 A N -0.435 122.382 122.820 -0.004 0.000 1.911 209 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 209 A C 1.667 179.242 177.584 -0.016 0.000 1.189 209 A CA 1.209 53.282 52.037 0.061 0.000 0.639 209 A CB -0.377 18.734 19.000 0.186 0.000 0.839 209 A HN 0.377 nan 8.150 nan 0.000 0.449 210 D N 0.675 121.024 120.400 -0.085 0.000 2.192 210 D HA -0.222 4.417 4.640 -0.000 0.000 0.189 210 D C 1.785 177.991 176.300 -0.157 0.000 1.007 210 D CA 1.842 55.775 54.000 -0.111 0.000 0.859 210 D CB -0.269 40.450 40.800 -0.134 0.000 0.936 210 D HN 0.497 nan 8.370 nan 0.000 0.447 211 K N -0.325 119.912 120.400 -0.272 0.000 2.057 211 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 211 K C 2.082 178.413 176.600 -0.449 0.000 1.050 211 K CA 0.216 56.191 56.287 -0.519 0.000 0.935 211 K CB -0.224 31.691 32.500 -0.976 0.000 0.715 211 K HN 0.046 nan 8.250 nan 0.000 0.439 212 L N 1.411 122.505 121.223 -0.215 0.000 2.131 212 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 212 L C 2.159 179.079 176.870 0.083 0.000 1.092 212 L CA 1.610 56.513 54.840 0.105 0.000 0.759 212 L CB -0.751 41.448 42.059 0.232 0.000 0.903 212 L HN 0.113 nan 8.230 nan 0.000 0.435 213 A N -1.225 121.605 122.820 0.018 0.000 1.940 213 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 213 A C 2.295 179.877 177.584 -0.002 0.000 1.176 213 A CA 2.039 54.081 52.037 0.007 0.000 0.631 213 A CB -1.063 17.930 19.000 -0.012 0.000 0.814 213 A HN 0.302 nan 8.150 nan 0.000 0.446 214 V N 0.139 120.037 119.914 -0.027 0.000 2.261 214 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 214 V C 2.645 178.760 176.094 0.036 0.000 1.047 214 V CA 2.225 64.515 62.300 -0.017 0.000 1.015 214 V CB -0.714 31.077 31.823 -0.054 0.000 0.642 214 V HN 0.508 nan 8.190 nan 0.000 0.446 215 E N 0.131 120.383 120.200 0.088 0.000 2.051 215 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 215 E C 2.194 178.882 176.600 0.146 0.000 0.991 215 E CA 1.141 57.630 56.400 0.148 0.000 0.799 215 E CB -0.587 29.265 29.700 0.253 0.000 0.748 215 E HN 0.510 nan 8.360 nan 0.000 0.449 216 L N 0.591 121.904 121.223 0.150 0.000 2.081 216 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 216 L C 2.338 179.243 176.870 0.059 0.000 1.080 216 L CA 1.385 56.313 54.840 0.148 0.000 0.754 216 L CB -0.490 41.600 42.059 0.051 0.000 0.893 216 L HN 0.064 nan 8.230 nan 0.000 0.433 217 A N -0.298 122.532 122.820 0.017 0.000 2.121 217 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 217 A C 2.149 179.752 177.584 0.033 0.000 1.154 217 A CA 1.223 53.252 52.037 -0.013 0.000 0.679 217 A CB -0.256 18.734 19.000 -0.017 0.000 0.795 217 A HN 0.419 nan 8.150 nan 0.000 0.458 218 K N -0.820 119.624 120.400 0.073 0.000 2.356 218 K HA 0.196 4.516 4.320 -0.000 0.000 0.195 218 K C -0.290 176.384 176.600 0.123 0.000 1.037 218 K CA 0.036 56.373 56.287 0.083 0.000 1.014 218 K CB 0.349 32.894 32.500 0.075 0.000 0.815 218 K HN 0.263 nan 8.250 nan 0.000 0.507 219 I N 2.176 122.868 120.570 0.204 0.000 2.342 219 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 219 I C 0.388 176.721 176.117 0.361 0.000 1.010 219 I CA -0.384 61.073 61.300 0.261 0.000 1.308 219 I CB 1.021 39.228 38.000 0.345 0.000 1.400 219 I HN -0.074 nan 8.210 nan 0.000 0.488 220 T N 7.283 121.965 114.554 0.213 0.000 2.902 220 T HA 0.162 4.512 4.350 -0.000 0.000 0.301 220 T C -0.331 174.529 174.700 0.268 0.000 1.012 220 T CA 0.490 62.717 62.100 0.212 0.000 1.151 220 T CB -0.242 68.685 68.868 0.099 0.000 0.946 220 T HN 0.113 nan 8.240 nan 0.000 0.542 221 F N 4.359 124.317 119.950 0.014 0.000 2.403 221 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 221 F C 0.878 176.680 175.800 0.004 0.000 1.119 221 F CA -1.267 56.737 58.000 0.008 0.000 1.007 221 F CB 0.888 39.889 39.000 0.002 0.000 1.194 221 F HN 0.442 nan 8.300 nan 0.000 0.443 222 N N 1.331 120.078 118.700 0.078 0.000 2.434 222 N HA 0.506 5.246 4.740 -0.000 0.000 0.266 222 N C -0.250 175.290 175.510 0.051 0.000 1.223 222 N CA -0.558 52.525 53.050 0.055 0.000 0.972 222 N CB 1.154 39.652 38.487 0.018 0.000 1.207 222 N HN 0.555 nan 8.380 nan 0.000 0.525 223 A N 1.513 124.356 122.820 0.039 0.000 2.520 223 A HA 0.233 4.553 4.320 -0.000 0.000 0.245 223 A C -1.955 175.638 177.584 0.015 0.000 1.072 223 A CA -0.811 51.243 52.037 0.029 0.000 0.761 223 A CB -0.590 18.425 19.000 0.024 0.000 1.004 223 A HN 0.398 nan 8.150 nan 0.000 0.499 224 P HA 0.075 nan 4.420 nan 0.000 0.268 224 P C 0.914 178.217 177.300 0.005 0.000 1.205 224 P CA 0.275 63.375 63.100 -0.000 0.000 0.771 224 P CB 0.582 32.282 31.700 -0.001 0.000 0.858 225 T N -0.922 113.636 114.554 0.005 0.000 3.054 225 T HA 0.161 4.511 4.350 -0.000 0.000 0.259 225 T C 0.817 175.524 174.700 0.012 0.000 1.092 225 T CA 0.318 62.427 62.100 0.015 0.000 1.121 225 T CB -0.309 68.577 68.868 0.030 0.000 0.912 225 T HN 0.398 nan 8.240 nan 0.000 0.489 226 V N -1.372 118.545 119.914 0.005 0.000 2.962 226 V HA 0.763 4.883 4.120 -0.000 0.000 0.313 226 V C -3.377 172.718 176.094 0.001 0.000 1.099 226 V CA -3.116 59.183 62.300 -0.001 0.000 0.971 226 V CB 2.069 33.888 31.823 -0.005 0.000 1.028 226 V HN -0.133 nan 8.190 nan 0.000 0.430 227 P HA 0.369 nan 4.420 nan 0.000 0.271 227 P C -0.895 176.421 177.300 0.028 0.000 1.216 227 P CA 0.007 63.117 63.100 0.017 0.000 0.771 227 P CB 0.976 32.693 31.700 0.027 0.000 0.864 228 V N 4.636 124.563 119.914 0.023 0.000 2.380 228 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 228 V C 0.015 176.119 176.094 0.016 0.000 1.015 228 V CA -0.790 61.528 62.300 0.030 0.000 0.834 228 V CB 1.830 33.655 31.823 0.003 0.000 1.009 228 V HN 0.235 nan 8.190 nan 0.000 0.428 229 V N 6.019 125.951 119.914 0.030 0.000 2.439 229 V HA 0.190 4.310 4.120 -0.000 0.000 0.271 229 V C 0.790 176.874 176.094 -0.017 0.000 1.040 229 V CA -0.386 61.897 62.300 -0.029 0.000 1.002 229 V CB 0.229 32.040 31.823 -0.019 0.000 1.000 229 V HN 1.023 nan 8.190 nan 0.000 0.477 230 N N 3.570 122.236 118.700 -0.055 0.000 2.493 230 N HA 0.195 4.935 4.740 -0.000 0.000 0.275 230 N C 0.348 175.848 175.510 -0.017 0.000 1.186 230 N CA -0.866 52.167 53.050 -0.028 0.000 0.978 230 N CB 0.940 39.396 38.487 -0.051 0.000 1.184 230 N HN 0.417 nan 8.380 nan 0.000 0.487 231 N N 0.397 119.102 118.700 0.007 0.000 2.289 231 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 231 N C 1.340 176.835 175.510 -0.025 0.000 1.016 231 N CA 0.550 53.610 53.050 0.016 0.000 0.872 231 N CB -0.115 38.351 38.487 -0.035 0.000 0.973 231 N HN 0.485 nan 8.380 nan 0.000 0.433 232 V N 0.030 119.913 119.914 -0.052 0.000 2.949 232 V HA 0.030 4.150 4.120 -0.000 0.000 0.245 232 V C 0.352 176.406 176.094 -0.067 0.000 1.086 232 V CA 1.228 63.489 62.300 -0.065 0.000 1.097 232 V CB 0.157 31.927 31.823 -0.088 0.000 0.762 232 V HN 0.025 nan 8.190 nan 0.000 0.470 233 D N -0.915 119.438 120.400 -0.079 0.000 2.474 233 D HA 0.206 4.846 4.640 -0.000 0.000 0.213 233 D C 0.900 177.121 176.300 -0.132 0.000 1.120 233 D CA 0.487 54.431 54.000 -0.093 0.000 0.836 233 D CB 1.088 41.834 40.800 -0.090 0.000 1.019 233 D HN 0.122 nan 8.370 nan 0.000 0.507 234 V N 0.765 120.593 119.914 -0.143 0.000 4.935 234 V HA -0.319 3.801 4.120 -0.000 0.000 0.273 234 V C 0.322 176.190 176.094 -0.377 0.000 0.517 234 V CA 1.233 63.391 62.300 -0.238 0.000 0.745 234 V CB -1.689 29.998 31.823 -0.227 0.000 0.647 234 V HN 0.236 nan 8.190 nan 0.000 1.220 235 K N -0.718 119.525 120.400 -0.262 0.000 2.259 235 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 235 K C -0.244 176.251 176.600 -0.175 0.000 0.936 235 K CA -0.619 55.521 56.287 -0.245 0.000 0.810 235 K CB 2.065 34.477 32.500 -0.147 0.000 1.143 235 K HN 0.290 nan 8.250 nan 0.000 0.427 236 C N 3.577 122.792 119.300 -0.142 0.000 2.145 236 C HA 0.217 4.677 4.460 -0.000 0.000 0.374 236 C C 0.295 175.265 174.990 -0.034 0.000 1.035 236 C CA -0.869 58.113 59.018 -0.060 0.000 1.431 236 C CB -1.282 26.456 27.740 -0.003 0.000 1.789 236 C HN 0.574 nan 8.230 nan 0.000 0.483 237 E N 1.200 121.379 120.200 -0.034 0.000 2.373 237 E HA 0.199 4.549 4.350 -0.000 0.000 0.263 237 E C 1.129 177.727 176.600 -0.003 0.000 1.073 237 E CA 0.233 56.621 56.400 -0.020 0.000 0.894 237 E CB 1.170 30.856 29.700 -0.024 0.000 1.008 237 E HN 0.726 nan 8.360 nan 0.000 0.420 238 T N -2.159 112.397 114.554 0.003 0.000 3.019 238 T HA 0.032 4.382 4.350 -0.000 0.000 0.247 238 T C 0.794 175.508 174.700 0.022 0.000 0.992 238 T CA -0.303 61.805 62.100 0.014 0.000 1.036 238 T CB 0.010 68.884 68.868 0.011 0.000 1.063 238 T HN 0.335 nan 8.240 nan 0.000 0.476 239 N N 1.940 120.647 118.700 0.012 0.000 2.418 239 N HA 0.048 4.788 4.740 -0.000 0.000 0.277 239 N C 1.529 177.049 175.510 0.018 0.000 1.317 239 N CA 0.294 53.350 53.050 0.011 0.000 0.922 239 N CB 0.624 39.107 38.487 -0.006 0.000 1.194 239 N HN 0.498 nan 8.380 nan 0.000 0.485 240 G N 3.428 112.260 108.800 0.053 0.000 2.505 240 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 240 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 240 G C 0.995 175.843 174.900 -0.087 0.000 1.145 240 G CA 0.847 46.000 45.100 0.089 0.000 0.761 240 G HN 0.669 nan 8.290 nan 0.000 0.571 241 D N 1.195 121.547 120.400 -0.081 0.000 2.144 241 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 241 D C 2.689 178.922 176.300 -0.112 0.000 0.984 241 D CA 1.236 55.161 54.000 -0.126 0.000 0.834 241 D CB -0.433 40.322 40.800 -0.075 0.000 0.955 241 D HN 0.403 nan 8.370 nan 0.000 0.465 242 A N 0.940 123.721 122.820 -0.065 0.000 1.970 242 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 242 A C 2.376 179.928 177.584 -0.054 0.000 1.170 242 A CA 0.357 52.362 52.037 -0.053 0.000 0.645 242 A CB -0.423 18.557 19.000 -0.033 0.000 0.816 242 A HN 0.134 nan 8.150 nan 0.000 0.447 243 I N -0.890 119.659 120.570 -0.036 0.000 2.113 243 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 243 I C 2.671 178.752 176.117 -0.060 0.000 1.070 243 I CA 1.469 62.766 61.300 -0.004 0.000 1.332 243 I CB -0.724 37.345 38.000 0.115 0.000 1.044 243 I HN 0.295 nan 8.210 nan 0.000 0.402 244 R N 0.766 121.124 120.500 -0.236 0.000 2.134 244 R HA -0.297 4.043 4.340 -0.000 0.000 0.248 244 R C 2.005 178.215 176.300 -0.151 0.000 1.143 244 R CA 2.619 58.502 56.100 -0.361 0.000 0.957 244 R CB -0.660 29.281 30.300 -0.599 0.000 0.867 244 R HN 0.436 nan 8.270 nan 0.000 0.441 245 D N -0.526 119.804 120.400 -0.117 0.000 2.218 245 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 245 D C 1.551 177.826 176.300 -0.040 0.000 0.976 245 D CA 1.269 55.232 54.000 -0.061 0.000 0.853 245 D CB 0.119 40.889 40.800 -0.051 0.000 0.939 245 D HN 0.318 nan 8.370 nan 0.000 0.481 246 A N -0.331 122.459 122.820 -0.049 0.000 1.984 246 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 246 A C 2.256 179.820 177.584 -0.034 0.000 1.173 246 A CA 0.250 52.258 52.037 -0.049 0.000 0.673 246 A CB -0.518 18.450 19.000 -0.054 0.000 0.830 246 A HN 0.301 nan 8.150 nan 0.000 0.453 247 L N -0.250 120.958 121.223 -0.025 0.000 1.990 247 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 247 L C 2.526 179.450 176.870 0.090 0.000 1.072 247 L CA 1.507 56.358 54.840 0.018 0.000 0.755 247 L CB -0.750 41.334 42.059 0.042 0.000 0.889 247 L HN 0.247 nan 8.230 nan 0.000 0.432 248 V N -0.157 119.802 119.914 0.076 0.000 2.332 248 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 248 V C 2.520 178.700 176.094 0.144 0.000 1.055 248 V CA 1.906 64.283 62.300 0.130 0.000 1.038 248 V CB -0.692 31.195 31.823 0.108 0.000 0.651 248 V HN 0.448 nan 8.190 nan 0.000 0.450 249 R N -0.508 119.992 120.500 -0.000 0.000 2.161 249 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 249 R C 2.337 178.472 176.300 -0.275 0.000 1.055 249 R CA 0.718 56.641 56.100 -0.296 0.000 0.996 249 R CB -0.345 29.762 30.300 -0.321 0.000 0.901 249 R HN 0.569 nan 8.270 nan 0.000 0.456 250 Q N 1.013 120.770 119.800 -0.071 0.000 2.268 250 Q HA -0.243 4.096 4.340 -0.000 0.000 0.213 250 Q C 1.766 177.861 176.000 0.158 0.000 0.995 250 Q CA 1.489 57.305 55.803 0.021 0.000 0.901 250 Q CB -0.026 28.757 28.738 0.076 0.000 0.921 250 Q HN 0.204 nan 8.270 nan 0.000 0.421 251 L N 0.134 121.456 121.223 0.166 0.000 2.056 251 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 251 L C 1.668 178.691 176.870 0.253 0.000 1.078 251 L CA 1.794 56.781 54.840 0.243 0.000 0.749 251 L CB -0.567 41.656 42.059 0.273 0.000 0.901 251 L HN 0.524 nan 8.230 nan 0.000 0.433 252 Y N -3.141 117.221 120.300 0.102 0.000 2.584 252 Y HA 0.473 5.023 4.550 -0.000 0.000 0.254 252 Y C 0.298 176.250 175.900 0.086 0.000 1.177 252 Y CA -1.342 56.801 58.100 0.072 0.000 1.216 252 Y CB -0.779 37.703 38.460 0.037 0.000 1.172 252 Y HN 0.003 nan 8.280 nan 0.000 0.529 253 N N 1.667 120.324 118.700 -0.072 0.000 2.328 253 N HA 0.363 5.103 4.740 -0.000 0.000 0.299 253 N C -3.098 172.415 175.510 0.004 0.000 1.179 253 N CA -1.760 51.248 53.050 -0.070 0.000 0.793 253 N CB 1.943 40.308 38.487 -0.203 0.000 1.366 253 N HN -0.156 nan 8.380 nan 0.000 0.493 254 P HA 0.009 nan 4.420 nan 0.000 0.266 254 P C -0.252 177.021 177.300 -0.045 0.000 1.195 254 P CA -0.045 63.064 63.100 0.014 0.000 0.768 254 P CB 0.574 32.380 31.700 0.177 0.000 0.838 255 V N 4.878 124.689 119.914 -0.172 0.000 2.389 255 V HA 0.024 4.144 4.120 -0.000 0.000 0.264 255 V C 0.955 177.114 176.094 0.109 0.000 1.049 255 V CA 0.046 62.241 62.300 -0.176 0.000 0.932 255 V CB 0.105 31.640 31.823 -0.481 0.000 1.011 255 V HN 0.426 nan 8.190 nan 0.000 0.475 256 Q N 5.292 125.179 119.800 0.145 0.000 3.026 256 Q HA -0.004 4.336 4.340 -0.000 0.000 0.258 256 Q C 0.884 177.025 176.000 0.235 0.000 1.388 256 Q CA 0.023 55.947 55.803 0.203 0.000 1.000 256 Q CB 0.239 29.017 28.738 0.066 0.000 1.634 256 Q HN 0.944 nan 8.270 nan 0.000 0.571 257 W N 2.411 123.781 121.300 0.116 0.000 2.413 257 W HA -0.172 4.488 4.660 0.000 0.000 0.315 257 W C 1.097 177.679 176.519 0.105 0.000 1.186 257 W CA 1.458 58.880 57.345 0.127 0.000 1.326 257 W CB 0.171 29.768 29.460 0.230 0.000 1.153 257 W HN 0.298 nan 8.180 nan 0.000 0.489 258 T N 1.466 116.126 114.554 0.175 0.000 2.620 258 T HA -0.295 4.055 4.350 -0.000 0.000 0.267 258 T C 1.645 176.295 174.700 -0.083 0.000 1.044 258 T CA 2.409 64.522 62.100 0.023 0.000 1.161 258 T CB -0.416 68.512 68.868 0.101 0.000 0.862 258 T HN 0.149 nan 8.240 nan 0.000 0.438 259 K N 0.678 121.042 120.400 -0.060 0.000 2.283 259 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 259 K C 2.642 179.189 176.600 -0.088 0.000 1.048 259 K CA 0.860 57.104 56.287 -0.071 0.000 0.948 259 K CB -0.038 32.417 32.500 -0.074 0.000 0.742 259 K HN 0.192 nan 8.250 nan 0.000 0.458 260 S N 0.566 116.162 115.700 -0.173 0.000 2.395 260 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 260 S C 2.012 176.429 174.600 -0.305 0.000 1.027 260 S CA 0.528 58.591 58.200 -0.228 0.000 0.965 260 S CB 0.094 63.129 63.200 -0.275 0.000 0.812 260 S HN 0.026 nan 8.310 nan 0.000 0.482 261 V N 1.951 121.577 119.914 -0.479 0.000 2.453 261 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 261 V C 2.255 178.235 176.094 -0.190 0.000 1.048 261 V CA 1.467 63.523 62.300 -0.407 0.000 1.049 261 V CB -0.499 31.043 31.823 -0.468 0.000 0.672 261 V HN 0.462 nan 8.190 nan 0.000 0.457 262 E N -0.800 119.316 120.200 -0.139 0.000 2.085 262 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 262 E C 2.083 178.655 176.600 -0.048 0.000 0.994 262 E CA 1.821 58.176 56.400 -0.075 0.000 0.801 262 E CB -0.244 29.425 29.700 -0.051 0.000 0.743 262 E HN 0.762 nan 8.360 nan 0.000 0.453 263 Y N 0.352 120.572 120.300 -0.132 0.000 2.293 263 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 263 Y C 1.977 177.820 175.900 -0.096 0.000 1.137 263 Y CA 1.363 59.401 58.100 -0.103 0.000 1.202 263 Y CB 0.109 38.507 38.460 -0.103 0.000 0.990 263 Y HN -0.035 nan 8.280 nan 0.000 0.537 264 M N -1.278 118.259 119.600 -0.106 0.000 2.466 264 M HA 0.029 4.509 4.480 -0.000 0.000 0.265 264 M C 2.417 178.626 176.300 -0.152 0.000 1.122 264 M CA 0.911 56.124 55.300 -0.146 0.000 1.157 264 M CB -0.162 32.399 32.600 -0.065 0.000 1.352 264 M HN 0.373 nan 8.290 nan 0.000 0.464 265 A N 0.844 123.589 122.820 -0.126 0.000 1.873 265 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 265 A C 2.220 179.719 177.584 -0.142 0.000 1.193 265 A CA 2.152 54.124 52.037 -0.108 0.000 0.629 265 A CB -1.085 17.865 19.000 -0.083 0.000 0.826 265 A HN 0.503 nan 8.150 nan 0.000 0.447 266 A N -2.080 120.633 122.820 -0.178 0.000 2.186 266 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 266 A C 1.930 179.360 177.584 -0.256 0.000 1.159 266 A CA 1.722 53.644 52.037 -0.191 0.000 0.680 266 A CB -0.295 18.589 19.000 -0.193 0.000 0.787 266 A HN 0.447 nan 8.150 nan 0.000 0.467 267 Q N -2.093 117.524 119.800 -0.305 0.000 2.356 267 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 267 Q C 1.353 177.239 176.000 -0.189 0.000 0.901 267 Q CA 0.866 56.463 55.803 -0.343 0.000 0.938 267 Q CB 0.489 28.970 28.738 -0.427 0.000 1.081 267 Q HN 0.889 nan 8.270 nan 0.000 0.517 268 G N -0.929 107.789 108.800 -0.136 0.000 2.253 268 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 268 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 268 G C -0.024 174.842 174.900 -0.057 0.000 0.997 268 G CA 0.050 45.099 45.100 -0.085 0.000 0.640 268 G HN 0.147 nan 8.290 nan 0.000 0.496 269 V N 2.040 121.914 119.914 -0.066 0.000 2.508 269 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 269 V C 1.231 177.324 176.094 -0.002 0.000 1.041 269 V CA 0.278 62.559 62.300 -0.031 0.000 1.016 269 V CB 1.593 33.389 31.823 -0.044 0.000 0.984 269 V HN 0.342 nan 8.190 nan 0.000 0.478 270 E N 2.305 122.534 120.200 0.047 0.000 2.364 270 E HA 0.086 4.436 4.350 -0.000 0.000 0.196 270 E C -0.060 176.608 176.600 0.114 0.000 0.990 270 E CA 0.319 56.756 56.400 0.063 0.000 0.886 270 E CB 0.546 30.287 29.700 0.068 0.000 0.866 270 E HN 0.782 nan 8.360 nan 0.000 0.493 271 H N -0.819 118.247 119.070 -0.005 0.000 2.930 271 H HA 0.462 5.018 4.556 -0.000 0.000 0.371 271 H C -1.478 173.788 175.328 -0.105 0.000 1.169 271 H CA -0.555 55.436 56.048 -0.095 0.000 1.157 271 H CB 0.993 30.650 29.762 -0.176 0.000 1.789 271 H HN -0.181 nan 8.280 nan 0.000 0.547 272 L N 4.808 125.533 121.223 -0.829 0.000 2.372 272 L HA 0.335 4.674 4.340 -0.000 0.000 0.274 272 L C -1.101 175.367 176.870 -0.669 0.000 0.988 272 L CA -0.867 53.676 54.840 -0.494 0.000 0.833 272 L CB 1.147 43.071 42.059 -0.226 0.000 1.236 272 L HN 0.579 nan 8.230 nan 0.000 0.410 273 Y N 1.389 121.587 120.300 -0.170 0.000 2.327 273 Y HA 0.185 4.735 4.550 -0.000 0.000 0.336 273 Y C 0.597 176.312 175.900 -0.308 0.000 1.035 273 Y CA -0.515 57.446 58.100 -0.230 0.000 1.165 273 Y CB 1.135 39.426 38.460 -0.281 0.000 1.181 273 Y HN 0.495 nan 8.280 nan 0.000 0.494 274 E N 3.115 123.251 120.200 -0.107 0.000 2.003 274 E HA 0.252 4.602 4.350 -0.000 0.000 0.279 274 E C -1.063 175.376 176.600 -0.268 0.000 1.132 274 E CA -0.263 56.032 56.400 -0.174 0.000 0.888 274 E CB 0.392 30.037 29.700 -0.093 0.000 1.056 274 E HN 0.455 nan 8.360 nan 0.000 0.399 275 V N 4.930 124.557 119.914 -0.479 0.000 2.222 275 V HA 0.510 4.630 4.120 -0.000 0.000 0.253 275 V C 0.581 176.573 176.094 -0.170 0.000 1.210 275 V CA 0.364 62.390 62.300 -0.456 0.000 1.079 275 V CB -0.047 31.334 31.823 -0.737 0.000 1.265 275 V HN 0.774 nan 8.190 nan 0.000 0.494 276 G N 5.140 113.892 108.800 -0.079 0.000 2.313 276 G HA2 0.356 4.316 3.960 -0.000 0.000 0.296 276 G HA3 0.356 4.316 3.960 -0.000 0.000 0.296 276 G C -3.519 171.388 174.900 0.012 0.000 1.356 276 G CA -0.812 44.304 45.100 0.027 0.000 0.833 276 G HN 0.224 nan 8.290 nan 0.000 0.552 277 P HA 0.497 nan 4.420 nan 0.000 0.272 277 P C 0.752 178.052 177.300 0.001 0.000 1.223 277 P CA 1.469 64.586 63.100 0.028 0.000 0.784 277 P CB 1.158 32.884 31.700 0.044 0.000 0.923 278 G N 1.684 110.480 108.800 -0.006 0.000 2.710 278 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.668 278 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.668 278 G C -0.428 174.457 174.900 -0.025 0.000 1.320 278 G CA -0.472 44.617 45.100 -0.019 0.000 0.860 278 G HN 0.518 nan 8.290 nan 0.000 0.538 279 K N -0.151 120.231 120.400 -0.029 0.000 2.618 279 K HA 0.436 4.756 4.320 -0.000 0.000 0.207 279 K C 1.798 178.372 176.600 -0.043 0.000 1.058 279 K CA 0.050 56.320 56.287 -0.028 0.000 1.086 279 K CB 0.968 33.459 32.500 -0.014 0.000 0.827 279 K HN 0.290 nan 8.250 nan 0.000 0.481 280 V N 0.974 120.845 119.914 -0.072 0.000 2.283 280 V HA -0.226 3.894 4.120 -0.000 0.000 0.243 280 V C 1.982 178.014 176.094 -0.104 0.000 1.039 280 V CA 1.579 63.817 62.300 -0.103 0.000 1.016 280 V CB -0.286 31.438 31.823 -0.165 0.000 0.650 280 V HN 0.389 nan 8.190 nan 0.000 0.449 281 L N -0.252 120.900 121.223 -0.119 0.000 2.131 281 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 281 L C 2.575 179.478 176.870 0.056 0.000 1.092 281 L CA 1.736 56.564 54.840 -0.020 0.000 0.759 281 L CB -1.270 40.797 42.059 0.014 0.000 0.903 281 L HN 0.369 nan 8.230 nan 0.000 0.435 282 T N 0.109 114.665 114.554 0.003 0.000 2.708 282 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 282 T C 1.911 176.621 174.700 0.017 0.000 1.037 282 T CA 1.490 63.591 62.100 0.002 0.000 1.146 282 T CB -0.545 68.317 68.868 -0.009 0.000 0.865 282 T HN 0.568 nan 8.240 nan 0.000 0.435 283 G N 1.027 109.832 108.800 0.009 0.000 2.450 283 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 283 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 283 G C 1.428 176.348 174.900 0.033 0.000 1.130 283 G CA 0.490 45.598 45.100 0.013 0.000 0.760 283 G HN 0.454 nan 8.290 nan 0.000 0.557 284 L N 0.264 121.523 121.223 0.059 0.000 2.270 284 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 284 L C 3.053 179.983 176.870 0.101 0.000 1.104 284 L CA 0.889 55.788 54.840 0.098 0.000 0.804 284 L CB -0.491 41.672 42.059 0.174 0.000 0.937 284 L HN 0.105 nan 8.230 nan 0.000 0.450 285 T N -0.122 114.484 114.554 0.087 0.000 2.635 285 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 285 T C 1.908 176.627 174.700 0.032 0.000 1.040 285 T CA 1.477 63.611 62.100 0.058 0.000 1.156 285 T CB -0.121 68.760 68.868 0.021 0.000 0.863 285 T HN 0.232 nan 8.240 nan 0.000 0.430 286 K N 0.396 120.814 120.400 0.029 0.000 2.288 286 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 286 K C 2.505 179.119 176.600 0.024 0.000 1.048 286 K CA 0.423 56.722 56.287 0.021 0.000 0.956 286 K CB 0.040 32.553 32.500 0.021 0.000 0.746 286 K HN 0.193 nan 8.250 nan 0.000 0.461 287 R N 0.353 120.874 120.500 0.035 0.000 2.193 287 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 287 R C 1.910 178.232 176.300 0.036 0.000 1.110 287 R CA 0.965 57.088 56.100 0.038 0.000 0.988 287 R CB -0.162 30.169 30.300 0.053 0.000 0.871 287 R HN 0.299 nan 8.270 nan 0.000 0.458 288 I N -0.118 120.469 120.570 0.030 0.000 2.927 288 I HA -0.011 4.159 4.170 -0.000 0.000 0.268 288 I C 0.161 176.273 176.117 -0.008 0.000 1.153 288 I CA 0.547 61.854 61.300 0.011 0.000 1.459 288 I CB 0.667 38.663 38.000 -0.006 0.000 1.149 288 I HN -0.225 nan 8.210 nan 0.000 0.443 289 V N 2.008 121.917 119.914 -0.009 0.000 2.674 289 V HA 0.066 4.186 4.120 -0.000 0.000 0.279 289 V C -0.402 175.689 176.094 -0.005 0.000 1.051 289 V CA -0.684 61.607 62.300 -0.014 0.000 0.912 289 V CB 1.481 33.286 31.823 -0.030 0.000 1.044 289 V HN 0.252 nan 8.190 nan 0.000 0.464 290 D N 1.865 122.265 120.400 0.000 0.000 2.355 290 D HA -0.104 4.536 4.640 -0.000 0.000 0.218 290 D C 1.639 177.944 176.300 0.007 0.000 1.004 290 D CA 1.106 55.110 54.000 0.006 0.000 0.880 290 D CB 0.224 41.029 40.800 0.008 0.000 0.911 290 D HN 0.621 nan 8.370 nan 0.000 0.528 291 T N -1.257 113.298 114.554 0.003 0.000 2.904 291 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 291 T C 1.322 176.029 174.700 0.013 0.000 1.059 291 T CA -0.081 62.023 62.100 0.005 0.000 1.137 291 T CB -0.328 68.539 68.868 -0.001 0.000 0.879 291 T HN 0.096 nan 8.240 nan 0.000 0.467 292 L N 2.947 124.174 121.223 0.008 0.000 2.483 292 L HA 0.278 4.618 4.340 -0.000 0.000 0.276 292 L C 0.820 177.714 176.870 0.040 0.000 1.213 292 L CA -0.072 54.777 54.840 0.015 0.000 0.843 292 L CB 0.655 42.706 42.059 -0.013 0.000 1.107 292 L HN 0.480 nan 8.230 nan 0.000 0.487 293 T N 0.331 114.948 114.554 0.104 0.000 2.942 293 T HA 0.836 5.186 4.350 -0.000 0.000 0.289 293 T C -0.600 174.146 174.700 0.077 0.000 1.044 293 T CA -0.793 61.416 62.100 0.183 0.000 1.023 293 T CB 2.282 71.293 68.868 0.239 0.000 1.123 293 T HN 0.732 nan 8.240 nan 0.000 0.512 294 A N 1.229 124.096 122.820 0.079 0.000 2.520 294 A HA 0.850 5.170 4.320 -0.000 0.000 0.298 294 A C -0.465 177.129 177.584 0.018 0.000 1.051 294 A CA -0.793 51.136 52.037 -0.180 0.000 0.690 294 A CB 1.376 20.326 19.000 -0.084 0.000 1.281 294 A HN 1.711 nan 8.150 nan 0.000 0.402 295 S N 0.163 115.825 115.700 -0.063 0.000 2.547 295 S HA 0.803 5.273 4.470 -0.000 0.000 0.270 295 S C -0.361 174.294 174.600 0.091 0.000 1.150 295 S CA -0.189 58.072 58.200 0.101 0.000 0.850 295 S CB 1.274 64.634 63.200 0.266 0.000 1.118 295 S HN 2.209 nan 8.310 nan 0.000 0.461 296 A N 1.671 124.528 122.820 0.062 0.000 2.363 296 A HA 0.640 4.960 4.320 -0.000 0.000 0.270 296 A C 0.104 177.700 177.584 0.019 0.000 1.121 296 A CA -0.667 51.379 52.037 0.016 0.000 0.800 296 A CB -0.240 18.760 19.000 -0.001 0.000 1.052 296 A HN 0.891 nan 8.150 nan 0.000 0.493 297 L N 3.439 124.618 121.223 -0.073 0.000 2.865 297 L HA 0.206 4.546 4.340 -0.000 0.000 0.233 297 L C 0.875 177.692 176.870 -0.090 0.000 1.320 297 L CA -0.041 54.726 54.840 -0.122 0.000 1.225 297 L CB -0.722 41.155 42.059 -0.303 0.000 1.542 297 L HN 0.980 nan 8.230 nan 0.000 0.432 298 N N -1.293 117.387 118.700 -0.034 0.000 2.238 298 N HA 0.165 4.905 4.740 -0.000 0.000 0.235 298 N C -0.350 175.175 175.510 0.024 0.000 1.209 298 N CA -0.427 52.621 53.050 -0.005 0.000 0.879 298 N CB 1.066 39.558 38.487 0.008 0.000 1.136 298 N HN 0.288 nan 8.380 nan 0.000 0.517 299 E N 0.935 121.151 120.200 0.026 0.000 2.343 299 E HA 0.240 4.590 4.350 -0.000 0.000 0.270 299 E C -2.045 174.593 176.600 0.063 0.000 0.895 299 E CA -1.685 54.745 56.400 0.051 0.000 0.767 299 E CB 2.856 32.585 29.700 0.047 0.000 1.248 299 E HN -0.123 nan 8.360 nan 0.000 0.440 300 P HA -0.187 nan 4.420 nan 0.000 0.215 300 P C 1.279 178.645 177.300 0.110 0.000 1.157 300 P CA 1.537 64.733 63.100 0.161 0.000 0.863 300 P CB 0.169 31.988 31.700 0.199 0.000 0.787 301 S N 0.736 116.482 115.700 0.076 0.000 2.387 301 S HA -0.155 4.315 4.470 -0.000 0.000 0.230 301 S C 2.314 176.946 174.600 0.053 0.000 1.035 301 S CA 1.490 59.724 58.200 0.056 0.000 1.014 301 S CB -1.463 61.763 63.200 0.043 0.000 0.836 301 S HN 0.211 nan 8.310 nan 0.000 0.466 302 A N 1.369 124.221 122.820 0.053 0.000 1.935 302 A HA 0.224 4.543 4.320 -0.000 0.000 0.214 302 A C 2.150 179.759 177.584 0.042 0.000 1.178 302 A CA 1.396 53.464 52.037 0.051 0.000 0.640 302 A CB -0.627 18.402 19.000 0.050 0.000 0.825 302 A HN 0.455 nan 8.150 nan 0.000 0.447 303 M N 0.762 120.383 119.600 0.035 0.000 2.067 303 M HA -0.036 4.444 4.480 -0.000 0.000 0.260 303 M C 2.144 178.471 176.300 0.045 0.000 1.069 303 M CA 1.906 57.224 55.300 0.029 0.000 1.117 303 M CB -0.866 31.724 32.600 -0.017 0.000 1.334 303 M HN 0.347 nan 8.290 nan 0.000 0.407 304 A N -0.245 122.612 122.820 0.061 0.000 1.908 304 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 304 A C 2.392 179.989 177.584 0.022 0.000 1.181 304 A CA 2.346 54.410 52.037 0.045 0.000 0.627 304 A CB -1.526 17.509 19.000 0.058 0.000 0.818 304 A HN 0.689 nan 8.150 nan 0.000 0.445 305 A N -0.404 122.437 122.820 0.035 0.000 1.930 305 A HA 0.217 4.536 4.320 -0.000 0.000 0.217 305 A C 2.421 180.027 177.584 0.037 0.000 1.175 305 A CA 1.901 53.957 52.037 0.033 0.000 0.627 305 A CB -0.823 18.203 19.000 0.043 0.000 0.815 305 A HN 1.055 nan 8.150 nan 0.000 0.443 306 A N -0.902 121.947 122.820 0.048 0.000 2.014 306 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 306 A C 1.919 179.535 177.584 0.053 0.000 1.163 306 A CA 1.032 53.101 52.037 0.054 0.000 0.652 306 A CB -0.382 18.566 19.000 -0.087 0.000 0.808 306 A HN 0.425 nan 8.150 nan 0.000 0.449 307 L N -0.886 120.325 121.223 -0.020 0.000 2.554 307 L HA 0.055 4.395 4.340 -0.000 0.000 0.226 307 L C 2.102 178.893 176.870 -0.133 0.000 1.137 307 L CA 0.544 55.266 54.840 -0.198 0.000 0.863 307 L CB 0.094 41.996 42.059 -0.262 0.000 0.985 307 L HN 0.401 nan 8.230 nan 0.000 0.451 308 E N -0.603 119.566 120.200 -0.052 0.000 2.472 308 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 308 E C 0.274 176.862 176.600 -0.019 0.000 1.033 308 E CA -0.086 56.292 56.400 -0.038 0.000 0.886 308 E CB 0.543 30.233 29.700 -0.018 0.000 0.944 308 E HN 0.214 nan 8.360 nan 0.000 0.492 309 L N 0.000 121.221 121.223 -0.004 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.851 54.840 0.019 0.000 0.813 309 L CB 0.000 42.081 42.059 0.037 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502