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 3b38_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMASKRAL VILAKGAEEM ETVIPVDVMR RAGIKVTVAG LAGKDPVQCS DATA SEQUENCE RDVVICPDAS LEDAKKEGPY DVVVLPGGNL GAQNLSESAA VKEILKEQEN DATA SEQUENCE RKGLIAVICA GPTALLAHEI GFGSKVTTHP LAKDKMMNGG HYTYSENRVE DATA SEQUENCE KDGLILTSRG PGTSFEFALA IVEALNGKEV AAQVKAPLVL K 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -2 G C 0.000 174.807 174.900 -0.155 0.000 0.946 -2 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 -1 S N -1.255 114.378 115.700 -0.112 0.000 2.558 -1 S HA 0.059 4.530 4.470 0.002 0.000 0.293 -1 S C 1.072 175.621 174.600 -0.085 0.000 1.292 -1 S CA 0.392 58.525 58.200 -0.112 0.000 1.063 -1 S CB 0.005 63.179 63.200 -0.043 0.000 0.831 -1 S HN 0.574 nan 8.310 nan 0.000 0.499 0 H N 2.825 121.894 119.070 -0.003 0.000 2.556 0 H HA 0.192 4.750 4.556 0.002 0.000 0.268 0 H C 0.118 175.445 175.328 -0.003 0.000 0.996 0 H CA 0.290 56.336 56.048 -0.003 0.000 1.157 0 H CB 0.121 29.881 29.762 -0.002 0.000 1.355 0 H HN 0.413 nan 8.280 nan 0.000 0.597 1 M N 1.395 121.052 119.600 0.095 0.000 2.055 1 M HA 0.299 4.780 4.480 0.002 0.000 0.347 1 M C -0.137 176.184 176.300 0.035 0.000 1.123 1 M CA -0.746 54.588 55.300 0.056 0.000 1.035 1 M CB 1.454 34.077 32.600 0.038 0.000 1.484 1 M HN 0.081 nan 8.290 nan 0.000 0.428 2 A N 2.711 125.551 122.820 0.033 0.000 2.545 2 A HA 0.194 4.516 4.320 0.002 0.000 0.253 2 A C 0.353 177.946 177.584 0.014 0.000 1.074 2 A CA 0.163 52.213 52.037 0.022 0.000 0.760 2 A CB 0.099 19.110 19.000 0.019 0.000 1.005 2 A HN 0.711 nan 8.150 nan 0.000 0.506 3 S N 3.169 118.874 115.700 0.009 0.000 2.420 3 S HA 0.497 4.968 4.470 0.002 0.000 0.313 3 S C -0.317 174.286 174.600 0.006 0.000 1.079 3 S CA -0.721 57.483 58.200 0.006 0.000 1.104 3 S CB -0.038 63.162 63.200 0.001 0.000 0.969 3 S HN 0.624 nan 8.310 nan 0.000 0.471 4 K N 3.443 123.850 120.400 0.011 0.000 2.350 4 K HA 0.567 4.888 4.320 0.002 0.000 0.241 4 K C -0.639 175.981 176.600 0.034 0.000 0.994 4 K CA -0.808 55.490 56.287 0.017 0.000 0.839 4 K CB 1.740 34.249 32.500 0.016 0.000 1.244 4 K HN 0.627 nan 8.250 nan 0.000 0.443 5 R N 0.080 120.615 120.500 0.058 0.000 2.686 5 R HA 0.674 5.016 4.340 0.002 0.000 0.283 5 R C -1.034 175.389 176.300 0.205 0.000 0.978 5 R CA -0.840 55.336 56.100 0.126 0.000 0.897 5 R CB 2.175 32.539 30.300 0.106 0.000 1.192 5 R HN 0.689 nan 8.270 nan 0.000 0.457 6 A N 2.493 125.426 122.820 0.188 0.000 2.365 6 A HA 0.640 4.962 4.320 0.002 0.000 0.318 6 A C -1.553 175.983 177.584 -0.079 0.000 1.091 6 A CA -0.651 51.432 52.037 0.077 0.000 0.763 6 A CB 1.391 20.395 19.000 0.007 0.000 1.248 6 A HN 0.545 nan 8.150 nan 0.000 0.442 7 L N 3.080 124.115 121.223 -0.314 0.000 2.298 7 L HA 0.661 5.002 4.340 0.002 0.000 0.284 7 L C -1.162 175.554 176.870 -0.256 0.000 1.013 7 L CA -0.235 54.264 54.840 -0.568 0.000 0.824 7 L CB 1.605 43.016 42.059 -1.081 0.000 1.221 7 L HN 0.391 nan 8.230 nan 0.000 0.418 8 V N 6.903 126.712 119.914 -0.175 0.000 2.347 8 V HA 0.409 4.531 4.120 0.002 0.000 0.280 8 V C 0.243 176.287 176.094 -0.082 0.000 1.021 8 V CA -0.427 61.820 62.300 -0.087 0.000 0.847 8 V CB 1.328 33.123 31.823 -0.047 0.000 0.990 8 V HN 0.586 nan 8.190 nan 0.000 0.444 9 I N 6.109 126.643 120.570 -0.059 0.000 2.312 9 I HA 0.278 4.449 4.170 0.002 0.000 0.291 9 I C -0.426 175.677 176.117 -0.024 0.000 1.031 9 I CA -0.411 60.862 61.300 -0.046 0.000 1.293 9 I CB 1.213 39.192 38.000 -0.036 0.000 1.403 9 I HN 0.388 nan 8.210 nan 0.000 0.484 10 L N 7.957 129.165 121.223 -0.024 0.000 2.277 10 L HA 0.686 5.028 4.340 0.002 0.000 0.284 10 L C 0.023 176.886 176.870 -0.012 0.000 1.028 10 L CA -0.107 54.722 54.840 -0.017 0.000 0.835 10 L CB 0.741 42.789 42.059 -0.018 0.000 1.215 10 L HN 0.648 nan 8.230 nan 0.000 0.425 11 A N 4.593 127.407 122.820 -0.010 0.000 2.320 11 A HA 0.500 4.822 4.320 0.002 0.000 0.334 11 A C -0.295 177.284 177.584 -0.009 0.000 1.147 11 A CA -0.827 51.207 52.037 -0.006 0.000 0.820 11 A CB 0.569 19.568 19.000 -0.001 0.000 1.218 11 A HN 0.700 nan 8.150 nan 0.000 0.482 12 K N 0.452 120.848 120.400 -0.007 0.000 2.511 12 K HA 0.278 4.599 4.320 0.002 0.000 0.280 12 K C 1.145 177.738 176.600 -0.012 0.000 1.008 12 K CA 1.502 57.784 56.287 -0.009 0.000 1.050 12 K CB -0.148 32.348 32.500 -0.007 0.000 0.889 12 K HN 1.750 nan 8.250 nan 0.000 0.484 13 G N 1.897 110.688 108.800 -0.015 0.000 2.176 13 G HA2 -0.299 3.662 3.960 0.002 0.000 0.253 13 G HA3 -0.299 3.662 3.960 0.002 0.000 0.253 13 G C 0.182 175.067 174.900 -0.025 0.000 0.979 13 G CA 0.084 45.172 45.100 -0.020 0.000 0.641 13 G HN 0.958 nan 8.290 nan 0.000 0.530 14 A N 0.003 122.809 122.820 -0.023 0.000 2.520 14 A HA 0.480 4.801 4.320 0.002 0.000 0.235 14 A C 0.739 178.303 177.584 -0.033 0.000 1.065 14 A CA 0.339 52.359 52.037 -0.028 0.000 0.764 14 A CB 0.326 19.312 19.000 -0.023 0.000 1.002 14 A HN 0.334 nan 8.150 nan 0.000 0.502 15 E N 1.357 121.532 120.200 -0.042 0.000 2.217 15 E HA 0.004 4.355 4.350 0.002 0.000 0.279 15 E C 1.132 177.709 176.600 -0.039 0.000 1.068 15 E CA -0.076 56.297 56.400 -0.045 0.000 0.882 15 E CB 0.548 30.213 29.700 -0.058 0.000 1.039 15 E HN 0.729 nan 8.360 nan 0.000 0.418 16 E N 5.039 125.220 120.200 -0.032 0.000 2.153 16 E HA -0.213 4.139 4.350 0.002 0.000 0.194 16 E C 1.474 178.054 176.600 -0.034 0.000 0.988 16 E CA 0.999 57.383 56.400 -0.027 0.000 0.811 16 E CB -0.234 29.454 29.700 -0.020 0.000 0.746 16 E HN 0.547 nan 8.360 nan 0.000 0.466 17 M N 0.832 120.409 119.600 -0.039 0.000 2.132 17 M HA -0.102 4.379 4.480 0.002 0.000 0.263 17 M C 2.031 178.285 176.300 -0.076 0.000 1.065 17 M CA 1.672 56.939 55.300 -0.054 0.000 1.122 17 M CB -0.282 32.292 32.600 -0.045 0.000 1.365 17 M HN 0.049 nan 8.290 nan 0.000 0.411 18 E N -0.555 119.604 120.200 -0.067 0.000 2.409 18 E HA -0.093 4.259 4.350 0.002 0.000 0.198 18 E C 1.679 178.259 176.600 -0.032 0.000 1.024 18 E CA 1.074 57.432 56.400 -0.070 0.000 0.861 18 E CB -0.033 29.610 29.700 -0.095 0.000 0.788 18 E HN 0.496 nan 8.360 nan 0.000 0.521 19 T N -0.004 114.531 114.554 -0.031 0.000 2.866 19 T HA -0.032 4.319 4.350 0.002 0.000 0.250 19 T C 2.083 176.771 174.700 -0.021 0.000 1.033 19 T CA 0.458 62.549 62.100 -0.015 0.000 1.145 19 T CB 0.008 68.865 68.868 -0.018 0.000 0.866 19 T HN -0.034 nan 8.240 nan 0.000 0.434 20 V N 1.473 121.365 119.914 -0.037 0.000 2.453 20 V HA -0.037 4.085 4.120 0.002 0.000 0.247 20 V C 2.356 178.411 176.094 -0.065 0.000 1.048 20 V CA 1.177 63.454 62.300 -0.038 0.000 1.049 20 V CB -0.597 31.208 31.823 -0.031 0.000 0.672 20 V HN 0.423 nan 8.190 nan 0.000 0.457 21 I N 0.159 120.654 120.570 -0.124 0.000 2.142 21 I HA -0.167 4.004 4.170 0.002 0.000 0.240 21 I C -0.118 175.916 176.117 -0.138 0.000 1.078 21 I CA 1.872 63.028 61.300 -0.240 0.000 1.343 21 I CB -1.403 36.286 38.000 -0.518 0.000 1.046 21 I HN 0.344 nan 8.210 nan 0.000 0.405 22 P HA -0.126 nan 4.420 nan 0.000 0.215 22 P C 1.969 179.254 177.300 -0.025 0.000 1.153 22 P CA 1.202 64.292 63.100 -0.016 0.000 0.853 22 P CB 0.036 31.782 31.700 0.077 0.000 0.788 23 V N 0.507 120.410 119.914 -0.017 0.000 2.287 23 V HA -0.266 3.855 4.120 0.002 0.000 0.248 23 V C 2.295 178.384 176.094 -0.008 0.000 1.053 23 V CA 2.346 64.638 62.300 -0.013 0.000 1.027 23 V CB -1.169 30.648 31.823 -0.011 0.000 0.646 23 V HN 0.189 nan 8.190 nan 0.000 0.447 24 D N 0.094 120.489 120.400 -0.008 0.000 2.084 24 D HA -0.136 4.506 4.640 0.002 0.000 0.194 24 D C 2.141 178.454 176.300 0.023 0.000 0.990 24 D CA 1.674 55.681 54.000 0.010 0.000 0.826 24 D CB -0.134 40.675 40.800 0.015 0.000 0.971 24 D HN 0.241 nan 8.370 nan 0.000 0.453 25 V N 1.021 120.947 119.914 0.021 0.000 2.287 25 V HA -0.267 3.854 4.120 0.002 0.000 0.248 25 V C 2.796 178.900 176.094 0.017 0.000 1.053 25 V CA 1.768 64.093 62.300 0.042 0.000 1.027 25 V CB -0.478 31.378 31.823 0.055 0.000 0.646 25 V HN 0.276 nan 8.190 nan 0.000 0.447 26 M N -0.982 118.614 119.600 -0.006 0.000 2.117 26 M HA -0.185 4.296 4.480 0.002 0.000 0.262 26 M C 2.443 178.744 176.300 0.002 0.000 1.065 26 M CA 1.808 57.101 55.300 -0.012 0.000 1.114 26 M CB -0.475 32.109 32.600 -0.026 0.000 1.361 26 M HN 0.196 nan 8.290 nan 0.000 0.408 27 R N -0.178 120.327 120.500 0.007 0.000 2.092 27 R HA -0.085 4.256 4.340 0.002 0.000 0.231 27 R C 2.228 178.538 176.300 0.016 0.000 1.119 27 R CA 1.223 57.331 56.100 0.013 0.000 0.970 27 R CB -0.233 30.075 30.300 0.013 0.000 0.864 27 R HN 0.367 nan 8.270 nan 0.000 0.440 28 R N 0.142 120.655 120.500 0.022 0.000 2.105 28 R HA -0.109 4.232 4.340 0.002 0.000 0.239 28 R C 2.085 178.397 176.300 0.020 0.000 1.135 28 R CA 1.468 57.583 56.100 0.025 0.000 0.967 28 R CB -0.279 30.044 30.300 0.038 0.000 0.861 28 R HN 0.188 nan 8.270 nan 0.000 0.442 29 A N -0.167 122.663 122.820 0.016 0.000 2.209 29 A HA 0.140 4.461 4.320 0.002 0.000 0.212 29 A C 1.541 179.132 177.584 0.010 0.000 1.158 29 A CA 0.962 53.006 52.037 0.011 0.000 0.742 29 A CB -0.226 18.777 19.000 0.005 0.000 0.790 29 A HN 0.485 nan 8.150 nan 0.000 0.472 30 G N -1.147 107.660 108.800 0.012 0.000 2.157 30 G HA2 -0.225 3.736 3.960 0.002 0.000 0.248 30 G HA3 -0.225 3.736 3.960 0.002 0.000 0.248 30 G C 0.147 175.055 174.900 0.013 0.000 0.979 30 G CA 0.161 45.269 45.100 0.012 0.000 0.650 30 G HN 0.475 nan 8.290 nan 0.000 0.529 31 I N 1.151 121.729 120.570 0.012 0.000 2.648 31 I HA 0.180 4.351 4.170 0.002 0.000 0.284 31 I C 0.477 176.608 176.117 0.024 0.000 1.153 31 I CA -0.156 61.154 61.300 0.016 0.000 1.426 31 I CB 0.645 38.651 38.000 0.010 0.000 1.381 31 I HN -0.160 nan 8.210 nan 0.000 0.571 32 K N 6.362 126.783 120.400 0.035 0.000 2.273 32 K HA 0.335 4.656 4.320 0.002 0.000 0.287 32 K C -0.765 175.874 176.600 0.065 0.000 1.089 32 K CA -0.311 56.003 56.287 0.045 0.000 0.909 32 K CB 0.847 33.375 32.500 0.046 0.000 1.123 32 K HN 0.273 nan 8.250 nan 0.000 0.473 33 V N 2.960 122.900 119.914 0.044 0.000 2.398 33 V HA 0.258 4.379 4.120 0.002 0.000 0.286 33 V C 0.219 176.329 176.094 0.027 0.000 1.026 33 V CA -0.675 61.643 62.300 0.031 0.000 0.868 33 V CB 1.731 33.557 31.823 0.006 0.000 0.982 33 V HN 0.604 nan 8.190 nan 0.000 0.443 34 T N 4.467 119.027 114.554 0.011 0.000 2.770 34 T HA 0.364 4.716 4.350 0.002 0.000 0.297 34 T C -0.137 174.528 174.700 -0.058 0.000 0.997 34 T CA -0.278 61.818 62.100 -0.006 0.000 0.949 34 T CB 1.142 70.028 68.868 0.029 0.000 0.941 34 T HN 0.354 nan 8.240 nan 0.000 0.457 35 V N 3.658 123.552 119.914 -0.033 0.000 2.387 35 V HA 0.531 4.652 4.120 0.002 0.000 0.260 35 V C 0.527 176.599 176.094 -0.037 0.000 1.054 35 V CA -0.652 61.625 62.300 -0.038 0.000 0.967 35 V CB 0.166 31.977 31.823 -0.021 0.000 1.036 35 V HN 1.007 nan 8.190 nan 0.000 0.481 36 A N 4.393 127.180 122.820 -0.055 0.000 2.287 36 A HA 0.740 5.061 4.320 0.002 0.000 0.317 36 A C 0.585 178.149 177.584 -0.033 0.000 1.220 36 A CA -0.218 51.792 52.037 -0.046 0.000 0.835 36 A CB 0.908 19.865 19.000 -0.073 0.000 1.180 36 A HN 0.922 nan 8.150 nan 0.000 0.500 37 G N 1.462 110.250 108.800 -0.020 0.000 2.358 37 G HA2 0.388 4.350 3.960 0.002 0.000 0.273 37 G HA3 0.388 4.350 3.960 0.002 0.000 0.273 37 G C 0.768 175.661 174.900 -0.012 0.000 1.215 37 G CA -0.241 44.850 45.100 -0.014 0.000 0.910 37 G HN 0.935 nan 8.290 nan 0.000 0.467 38 L N 3.577 124.793 121.223 -0.011 0.000 1.990 38 L HA -0.133 4.208 4.340 0.002 0.000 0.213 38 L C 2.706 179.575 176.870 -0.002 0.000 1.072 38 L CA 3.014 57.850 54.840 -0.006 0.000 0.755 38 L CB -0.318 41.741 42.059 0.000 0.000 0.889 38 L HN 0.529 nan 8.230 nan 0.000 0.432 39 A N -1.944 120.875 122.820 -0.002 0.000 2.081 39 A HA 0.542 4.863 4.320 0.002 0.000 0.214 39 A C 1.184 178.768 177.584 -0.000 0.000 1.158 39 A CA 0.810 52.847 52.037 0.000 0.000 0.724 39 A CB -0.468 18.532 19.000 0.000 0.000 0.826 39 A HN 0.671 nan 8.150 nan 0.000 0.463 40 G N -0.742 108.057 108.800 -0.002 0.000 2.344 40 G HA2 0.255 4.216 3.960 0.002 0.000 0.282 40 G HA3 0.255 4.216 3.960 0.002 0.000 0.282 40 G C 0.175 175.074 174.900 -0.001 0.000 1.281 40 G CA 0.025 45.124 45.100 -0.001 0.000 0.877 40 G HN 0.338 nan 8.290 nan 0.000 0.494 41 K N -0.334 120.066 120.400 0.000 0.000 2.400 41 K HA 0.174 4.495 4.320 0.002 0.000 0.194 41 K C -0.081 176.519 176.600 -0.000 0.000 1.033 41 K CA 0.322 56.609 56.287 0.000 0.000 1.021 41 K CB 0.179 32.681 32.500 0.003 0.000 0.808 41 K HN 0.306 nan 8.250 nan 0.000 0.505 42 D N 3.009 123.409 120.400 -0.000 0.000 2.368 42 D HA 0.122 4.763 4.640 0.002 0.000 0.240 42 D C -2.268 174.031 176.300 -0.002 0.000 1.169 42 D CA -1.381 52.619 54.000 -0.001 0.000 0.906 42 D CB 0.779 41.578 40.800 -0.001 0.000 1.187 42 D HN 0.041 nan 8.370 nan 0.000 0.435 43 P HA -0.009 nan 4.420 nan 0.000 0.267 43 P C -0.572 176.726 177.300 -0.004 0.000 1.200 43 P CA -0.037 63.061 63.100 -0.003 0.000 0.772 43 P CB 0.579 32.278 31.700 -0.002 0.000 0.855 44 V N 3.613 123.524 119.914 -0.005 0.000 2.384 44 V HA 0.232 4.353 4.120 0.002 0.000 0.287 44 V C 0.314 176.404 176.094 -0.007 0.000 1.020 44 V CA -0.517 61.779 62.300 -0.007 0.000 0.850 44 V CB 1.243 33.061 31.823 -0.008 0.000 0.987 44 V HN 0.489 nan 8.190 nan 0.000 0.436 45 Q N 3.286 123.082 119.800 -0.007 0.000 2.307 45 Q HA 0.268 4.609 4.340 0.002 0.000 0.259 45 Q C -0.495 175.499 176.000 -0.011 0.000 0.998 45 Q CA -0.321 55.477 55.803 -0.008 0.000 0.923 45 Q CB 0.815 29.549 28.738 -0.007 0.000 1.196 45 Q HN 0.881 nan 8.270 nan 0.000 0.416 46 C N 1.469 120.761 119.300 -0.012 0.000 2.365 46 C HA 0.176 4.638 4.460 0.002 0.000 0.374 46 C C 2.226 177.206 174.990 -0.018 0.000 1.318 46 C CA 0.013 59.021 59.018 -0.016 0.000 2.239 46 C CB 0.953 28.682 27.740 -0.017 0.000 2.144 46 C HN 1.072 nan 8.230 nan 0.000 0.581 47 S N 0.543 116.230 115.700 -0.023 0.000 2.400 47 S HA -0.154 4.317 4.470 0.002 0.000 0.232 47 S C 1.120 175.706 174.600 -0.023 0.000 1.025 47 S CA 1.411 59.595 58.200 -0.026 0.000 0.993 47 S CB -0.265 62.914 63.200 -0.035 0.000 0.808 47 S HN 0.731 nan 8.310 nan 0.000 0.478 48 R N 0.839 121.327 120.500 -0.020 0.000 2.700 48 R HA 0.325 4.667 4.340 0.002 0.000 0.377 48 R C -0.493 175.800 176.300 -0.011 0.000 1.130 48 R CA 0.221 56.312 56.100 -0.015 0.000 1.055 48 R CB -0.267 30.025 30.300 -0.014 0.000 1.387 48 R HN 0.205 nan 8.270 nan 0.000 0.580 49 D N -1.796 118.597 120.400 -0.012 0.000 3.046 49 D HA -0.158 4.484 4.640 0.002 0.000 0.210 49 D C -0.373 175.923 176.300 -0.007 0.000 1.124 49 D CA 0.845 54.840 54.000 -0.009 0.000 0.986 49 D CB -1.398 39.397 40.800 -0.007 0.000 1.118 49 D HN 0.075 nan 8.370 nan 0.000 0.416 50 V N 0.948 120.857 119.914 -0.008 0.000 2.655 50 V HA 0.140 4.262 4.120 0.002 0.000 0.300 50 V C 0.983 177.073 176.094 -0.007 0.000 1.044 50 V CA -0.060 62.236 62.300 -0.006 0.000 1.095 50 V CB 1.657 33.476 31.823 -0.007 0.000 0.952 50 V HN -0.026 nan 8.190 nan 0.000 0.485 51 V N 6.951 126.862 119.914 -0.005 0.000 2.357 51 V HA 0.471 4.592 4.120 0.002 0.000 0.284 51 V C -0.098 175.993 176.094 -0.004 0.000 1.018 51 V CA -0.322 61.975 62.300 -0.005 0.000 0.841 51 V CB 1.393 33.214 31.823 -0.004 0.000 0.991 51 V HN 0.631 nan 8.190 nan 0.000 0.437 52 I N 4.254 124.820 120.570 -0.006 0.000 2.378 52 I HA 0.360 4.531 4.170 0.002 0.000 0.291 52 I C -0.041 176.073 176.117 -0.005 0.000 0.992 52 I CA -0.304 60.993 61.300 -0.005 0.000 1.154 52 I CB 1.670 39.665 38.000 -0.008 0.000 1.315 52 I HN 0.593 nan 8.210 nan 0.000 0.448 53 C N 8.980 128.278 119.300 -0.003 0.000 2.325 53 C HA 0.479 4.940 4.460 0.002 0.000 0.347 53 C C -1.898 173.090 174.990 -0.003 0.000 1.263 53 C CA -1.476 57.541 59.018 -0.002 0.000 1.806 53 C CB -0.061 27.678 27.740 -0.001 0.000 2.405 53 C HN 0.506 nan 8.230 nan 0.000 0.537 54 P HA 0.180 nan 4.420 nan 0.000 0.270 54 P C 0.335 177.634 177.300 -0.002 0.000 1.223 54 P CA 0.128 63.224 63.100 -0.006 0.000 0.785 54 P CB 0.644 32.339 31.700 -0.008 0.000 0.923 55 D N -0.310 120.089 120.400 -0.001 0.000 2.183 55 D HA 0.075 4.717 4.640 0.002 0.000 0.203 55 D C 0.701 177.005 176.300 0.008 0.000 0.969 55 D CA 1.325 55.328 54.000 0.005 0.000 0.842 55 D CB 0.160 40.965 40.800 0.008 0.000 0.957 55 D HN 0.468 nan 8.370 nan 0.000 0.484 56 A N -0.218 122.604 122.820 0.005 0.000 2.599 56 A HA 0.496 4.818 4.320 0.002 0.000 0.290 56 A C -0.447 177.138 177.584 0.002 0.000 1.101 56 A CA -0.519 51.523 52.037 0.008 0.000 0.674 56 A CB 0.978 19.990 19.000 0.019 0.000 1.277 56 A HN 0.022 nan 8.150 nan 0.000 0.419 57 S N -0.097 115.606 115.700 0.005 0.000 2.593 57 S HA 0.330 4.801 4.470 0.002 0.000 0.269 57 S C 1.014 175.615 174.600 0.001 0.000 1.334 57 S CA 0.099 58.299 58.200 0.002 0.000 1.015 57 S CB 0.661 63.864 63.200 0.004 0.000 0.912 57 S HN 1.600 nan 8.310 nan 0.000 0.541 58 L N 1.348 122.568 121.223 -0.006 0.000 2.046 58 L HA -0.037 4.304 4.340 0.002 0.000 0.208 58 L C 2.557 179.430 176.870 0.005 0.000 1.077 58 L CA 2.192 57.026 54.840 -0.009 0.000 0.747 58 L CB -1.241 40.808 42.059 -0.016 0.000 0.896 58 L HN 1.043 nan 8.230 nan 0.000 0.432 59 E N -0.588 119.615 120.200 0.006 0.000 2.086 59 E HA -0.313 4.038 4.350 0.002 0.000 0.205 59 E C 1.608 178.220 176.600 0.019 0.000 1.027 59 E CA 2.151 58.557 56.400 0.010 0.000 0.830 59 E CB -0.052 29.652 29.700 0.007 0.000 0.751 59 E HN 0.585 nan 8.360 nan 0.000 0.456 60 D N -0.389 120.024 120.400 0.022 0.000 2.120 60 D HA -0.048 4.593 4.640 0.002 0.000 0.202 60 D C 1.818 178.150 176.300 0.053 0.000 0.972 60 D CA 1.333 55.351 54.000 0.030 0.000 0.837 60 D CB -0.494 40.321 40.800 0.025 0.000 0.989 60 D HN 0.314 nan 8.370 nan 0.000 0.469 61 A N 1.097 123.953 122.820 0.060 0.000 1.933 61 A HA -0.217 4.105 4.320 0.002 0.000 0.218 61 A C 2.033 179.730 177.584 0.189 0.000 1.175 61 A CA 1.736 53.843 52.037 0.118 0.000 0.628 61 A CB -0.584 18.446 19.000 0.051 0.000 0.814 61 A HN 0.197 nan 8.150 nan 0.000 0.444 62 K N 0.097 120.565 120.400 0.113 0.000 2.211 62 K HA -0.154 4.167 4.320 0.002 0.000 0.204 62 K C 1.615 178.281 176.600 0.110 0.000 1.047 62 K CA 1.635 57.996 56.287 0.123 0.000 0.935 62 K CB -0.148 32.384 32.500 0.054 0.000 0.728 62 K HN 0.464 nan 8.250 nan 0.000 0.452 63 K N 0.113 120.559 120.400 0.076 0.000 2.432 63 K HA -0.016 4.305 4.320 0.002 0.000 0.196 63 K C 0.638 177.251 176.600 0.021 0.000 1.038 63 K CA 0.556 56.866 56.287 0.039 0.000 0.986 63 K CB 0.357 32.872 32.500 0.026 0.000 0.782 63 K HN 0.146 nan 8.250 nan 0.000 0.485 64 E N 0.649 120.874 120.200 0.042 0.000 2.451 64 E HA 0.079 4.431 4.350 0.002 0.000 0.194 64 E C 0.688 177.146 176.600 -0.237 0.000 1.027 64 E CA -0.077 56.300 56.400 -0.039 0.000 0.914 64 E CB 0.631 30.342 29.700 0.018 0.000 1.054 64 E HN 0.243 nan 8.360 nan 0.000 0.461 65 G N 2.799 111.495 108.800 -0.174 0.000 2.553 65 G HA2 0.296 4.257 3.960 0.002 0.000 0.278 65 G HA3 0.296 4.257 3.960 0.002 0.000 0.278 65 G C -1.845 172.900 174.900 -0.258 0.000 1.349 65 G CA -0.634 44.260 45.100 -0.343 0.000 1.037 65 G HN 0.026 nan 8.290 nan 0.000 0.508 66 P HA 0.359 nan 4.420 nan 0.000 0.278 66 P C -1.530 175.585 177.300 -0.310 0.000 1.266 66 P CA -0.365 62.648 63.100 -0.145 0.000 0.807 66 P CB 0.840 32.514 31.700 -0.042 0.000 1.094 67 Y N -0.959 119.337 120.300 -0.006 0.000 2.487 67 Y HA 0.180 4.731 4.550 0.003 0.000 0.337 67 Y C 1.738 177.634 175.900 -0.006 0.000 1.076 67 Y CA -0.304 57.793 58.100 -0.006 0.000 1.115 67 Y CB 0.963 39.420 38.460 -0.005 0.000 1.235 67 Y HN 0.298 nan 8.280 nan 0.000 0.468 68 D N 0.485 120.966 120.400 0.136 0.000 2.219 68 D HA -0.047 4.595 4.640 0.002 0.000 0.205 68 D C -0.282 176.059 176.300 0.068 0.000 0.970 68 D CA 1.259 55.303 54.000 0.073 0.000 0.851 68 D CB 0.614 41.441 40.800 0.045 0.000 0.943 68 D HN 0.175 nan 8.370 nan 0.000 0.488 69 V N 0.545 120.512 119.914 0.089 0.000 2.932 69 V HA 0.270 4.391 4.120 0.002 0.000 0.307 69 V C -1.409 174.704 176.094 0.032 0.000 1.147 69 V CA -0.723 61.602 62.300 0.041 0.000 0.951 69 V CB 2.612 34.429 31.823 -0.008 0.000 1.031 69 V HN -0.268 nan 8.190 nan 0.000 0.426 70 V N 6.684 126.609 119.914 0.017 0.000 2.370 70 V HA 0.552 4.674 4.120 0.002 0.000 0.283 70 V C -0.295 175.802 176.094 0.005 0.000 1.023 70 V CA -0.483 61.806 62.300 -0.019 0.000 0.857 70 V CB 1.709 33.529 31.823 -0.004 0.000 0.985 70 V HN 0.656 nan 8.190 nan 0.000 0.443 71 V N 6.731 126.642 119.914 -0.006 0.000 2.417 71 V HA 0.496 4.618 4.120 0.002 0.000 0.291 71 V C -0.252 175.879 176.094 0.061 0.000 1.024 71 V CA -0.516 61.820 62.300 0.060 0.000 0.861 71 V CB 1.674 33.527 31.823 0.050 0.000 0.985 71 V HN 0.636 nan 8.190 nan 0.000 0.436 72 L N 7.298 128.580 121.223 0.098 0.000 2.294 72 L HA 0.501 4.843 4.340 0.002 0.000 0.283 72 L C -2.453 174.437 176.870 0.033 0.000 1.015 72 L CA -1.734 53.137 54.840 0.052 0.000 0.831 72 L CB 1.951 44.035 42.059 0.042 0.000 1.217 72 L HN 0.412 nan 8.230 nan 0.000 0.420 73 P HA 0.170 nan 4.420 nan 0.000 0.273 73 P C 0.169 177.432 177.300 -0.063 0.000 1.250 73 P CA -0.218 62.861 63.100 -0.036 0.000 0.793 73 P CB 0.845 32.532 31.700 -0.022 0.000 1.011 74 G N -1.166 107.579 108.800 -0.091 0.000 2.829 74 G HA2 0.542 4.504 3.960 0.002 0.000 0.173 74 G HA3 0.542 4.504 3.960 0.002 0.000 0.173 74 G C -0.075 174.787 174.900 -0.064 0.000 1.476 74 G CA -0.444 44.608 45.100 -0.080 0.000 1.072 74 G HN 0.839 nan 8.290 nan 0.000 0.577 75 G N -1.132 107.626 108.800 -0.071 0.000 3.190 75 G HA2 -0.139 3.823 3.960 0.002 0.000 0.686 75 G HA3 -0.139 3.823 3.960 0.002 0.000 0.686 75 G C 0.362 175.227 174.900 -0.058 0.000 1.033 75 G CA 0.308 45.369 45.100 -0.064 0.000 0.797 75 G HN 0.577 nan 8.290 nan 0.000 0.567 76 N N 0.266 118.928 118.700 -0.063 0.000 2.069 76 N HA -0.121 4.620 4.740 0.002 0.000 0.191 76 N C 2.462 177.950 175.510 -0.037 0.000 1.031 76 N CA 1.628 54.647 53.050 -0.052 0.000 0.852 76 N CB -0.210 38.245 38.487 -0.054 0.000 1.018 76 N HN 0.698 nan 8.380 nan 0.000 0.423 77 L N 0.676 121.879 121.223 -0.033 0.000 2.056 77 L HA 0.093 4.435 4.340 0.002 0.000 0.207 77 L C 2.015 178.873 176.870 -0.021 0.000 1.078 77 L CA 1.713 56.539 54.840 -0.024 0.000 0.749 77 L CB -1.192 40.855 42.059 -0.022 0.000 0.901 77 L HN 0.174 nan 8.230 nan 0.000 0.433 78 G N -0.723 108.063 108.800 -0.024 0.000 2.491 78 G HA2 -0.331 3.631 3.960 0.002 0.000 0.218 78 G HA3 -0.331 3.631 3.960 0.002 0.000 0.218 78 G C 1.612 176.503 174.900 -0.016 0.000 1.180 78 G CA 1.044 46.132 45.100 -0.019 0.000 0.774 78 G HN 0.639 nan 8.290 nan 0.000 0.562 79 A N -0.097 122.708 122.820 -0.024 0.000 1.902 79 A HA -0.098 4.224 4.320 0.002 0.000 0.217 79 A C 2.333 179.903 177.584 -0.024 0.000 1.181 79 A CA 2.323 54.345 52.037 -0.024 0.000 0.623 79 A CB -0.468 18.512 19.000 -0.033 0.000 0.818 79 A HN 0.413 nan 8.150 nan 0.000 0.443 80 Q N 0.459 120.245 119.800 -0.023 0.000 2.050 80 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 80 Q C 1.869 177.864 176.000 -0.010 0.000 0.980 80 Q CA 2.090 57.881 55.803 -0.021 0.000 0.840 80 Q CB -0.355 28.373 28.738 -0.018 0.000 0.898 80 Q HN 0.670 nan 8.270 nan 0.000 0.424 81 N N -0.273 118.426 118.700 -0.002 0.000 2.120 81 N HA -0.133 4.608 4.740 0.002 0.000 0.188 81 N C 1.742 177.272 175.510 0.032 0.000 1.024 81 N CA 1.285 54.342 53.050 0.011 0.000 0.852 81 N CB -0.307 38.184 38.487 0.007 0.000 1.003 81 N HN 0.291 nan 8.380 nan 0.000 0.424 82 L N 0.572 121.815 121.223 0.034 0.000 2.046 82 L HA -0.109 4.232 4.340 0.002 0.000 0.208 82 L C 2.191 179.143 176.870 0.138 0.000 1.077 82 L CA 0.891 55.778 54.840 0.078 0.000 0.747 82 L CB -0.376 41.718 42.059 0.058 0.000 0.896 82 L HN 0.073 nan 8.230 nan 0.000 0.432 83 S N -0.626 115.071 115.700 -0.004 0.000 2.423 83 S HA -0.150 4.321 4.470 0.002 0.000 0.231 83 S C 1.665 176.216 174.600 -0.082 0.000 1.014 83 S CA 1.026 59.106 58.200 -0.201 0.000 0.965 83 S CB -0.138 62.960 63.200 -0.169 0.000 0.785 83 S HN 0.458 nan 8.310 nan 0.000 0.495 84 E N 0.812 121.035 120.200 0.038 0.000 2.478 84 E HA 0.113 4.464 4.350 0.002 0.000 0.194 84 E C 0.313 176.983 176.600 0.117 0.000 1.045 84 E CA -0.139 56.300 56.400 0.066 0.000 0.868 84 E CB 0.304 30.023 29.700 0.032 0.000 0.885 84 E HN 0.161 nan 8.360 nan 0.000 0.505 85 S N 0.118 115.919 115.700 0.168 0.000 2.430 85 S HA 0.358 4.829 4.470 0.002 0.000 0.289 85 S C 0.976 175.607 174.600 0.052 0.000 1.143 85 S CA -0.198 58.062 58.200 0.101 0.000 1.067 85 S CB 1.220 64.464 63.200 0.073 0.000 0.964 85 S HN 0.236 nan 8.310 nan 0.000 0.485 86 A N 5.474 128.302 122.820 0.013 0.000 1.933 86 A HA 0.078 4.399 4.320 0.002 0.000 0.218 86 A C 2.343 179.872 177.584 -0.093 0.000 1.175 86 A CA 1.799 53.810 52.037 -0.043 0.000 0.628 86 A CB -1.216 17.775 19.000 -0.016 0.000 0.814 86 A HN 1.172 nan 8.150 nan 0.000 0.444 87 A N -0.567 122.218 122.820 -0.058 0.000 1.902 87 A HA -0.009 4.313 4.320 0.002 0.000 0.217 87 A C 2.223 179.751 177.584 -0.095 0.000 1.181 87 A CA 1.810 53.812 52.037 -0.058 0.000 0.623 87 A CB -0.895 18.088 19.000 -0.028 0.000 0.818 87 A HN 0.395 nan 8.150 nan 0.000 0.443 88 V N 0.174 120.020 119.914 -0.113 0.000 2.358 88 V HA -0.263 3.858 4.120 0.002 0.000 0.246 88 V C 2.499 178.387 176.094 -0.343 0.000 1.047 88 V CA 2.311 64.525 62.300 -0.144 0.000 1.035 88 V CB -0.673 31.139 31.823 -0.018 0.000 0.658 88 V HN 0.667 nan 8.190 nan 0.000 0.452 89 K N 0.134 120.122 120.400 -0.686 0.000 2.044 89 K HA -0.302 4.020 4.320 0.002 0.000 0.210 89 K C 2.261 178.690 176.600 -0.285 0.000 1.049 89 K CA 2.322 58.168 56.287 -0.735 0.000 0.927 89 K CB -0.182 31.973 32.500 -0.576 0.000 0.713 89 K HN 0.593 nan 8.250 nan 0.000 0.443 90 E N 0.356 120.442 120.200 -0.190 0.000 2.077 90 E HA -0.188 4.164 4.350 0.002 0.000 0.193 90 E C 2.040 178.598 176.600 -0.071 0.000 0.989 90 E CA 1.312 57.651 56.400 -0.102 0.000 0.800 90 E CB -0.063 29.594 29.700 -0.071 0.000 0.746 90 E HN 0.357 nan 8.360 nan 0.000 0.452 91 I N 0.851 121.380 120.570 -0.069 0.000 2.226 91 I HA -0.295 3.877 4.170 0.002 0.000 0.245 91 I C 2.358 178.462 176.117 -0.021 0.000 1.100 91 I CA 0.891 62.174 61.300 -0.028 0.000 1.374 91 I CB -0.153 37.834 38.000 -0.022 0.000 1.057 91 I HN 0.205 nan 8.210 nan 0.000 0.413 92 L N 0.233 121.429 121.223 -0.044 0.000 2.056 92 L HA -0.209 4.132 4.340 0.002 0.000 0.207 92 L C 2.560 179.422 176.870 -0.015 0.000 1.078 92 L CA 1.469 56.301 54.840 -0.014 0.000 0.749 92 L CB -0.605 41.456 42.059 0.002 0.000 0.901 92 L HN 0.170 nan 8.230 nan 0.000 0.433 93 K N 0.051 120.426 120.400 -0.041 0.000 2.026 93 K HA -0.248 4.073 4.320 0.002 0.000 0.208 93 K C 2.063 178.651 176.600 -0.021 0.000 1.048 93 K CA 1.709 57.973 56.287 -0.038 0.000 0.929 93 K CB -0.154 32.312 32.500 -0.057 0.000 0.713 93 K HN 0.294 nan 8.250 nan 0.000 0.439 94 E N 1.011 121.201 120.200 -0.017 0.000 2.085 94 E HA -0.302 4.049 4.350 0.002 0.000 0.194 94 E C 2.194 178.800 176.600 0.009 0.000 0.994 94 E CA 1.429 57.827 56.400 -0.004 0.000 0.801 94 E CB 0.079 29.781 29.700 0.002 0.000 0.743 94 E HN 0.135 nan 8.360 nan 0.000 0.453 95 Q N 1.001 120.811 119.800 0.017 0.000 2.050 95 Q HA -0.215 4.127 4.340 0.002 0.000 0.202 95 Q C 1.892 177.907 176.000 0.024 0.000 0.980 95 Q CA 2.184 58.005 55.803 0.029 0.000 0.840 95 Q CB -0.156 28.605 28.738 0.039 0.000 0.898 95 Q HN 0.399 nan 8.270 nan 0.000 0.424 96 E N -0.775 119.436 120.200 0.018 0.000 2.077 96 E HA -0.207 4.144 4.350 0.002 0.000 0.193 96 E C 1.546 178.152 176.600 0.011 0.000 0.989 96 E CA 1.183 57.594 56.400 0.018 0.000 0.800 96 E CB -0.055 29.652 29.700 0.012 0.000 0.746 96 E HN 0.395 nan 8.360 nan 0.000 0.452 97 N N 0.778 119.479 118.700 0.003 0.000 2.149 97 N HA -0.195 4.546 4.740 0.002 0.000 0.188 97 N C 1.674 177.186 175.510 0.004 0.000 1.019 97 N CA 1.549 54.599 53.050 0.000 0.000 0.857 97 N CB -0.345 38.139 38.487 -0.006 0.000 0.997 97 N HN 0.350 nan 8.380 nan 0.000 0.426 98 R N 1.069 121.574 120.500 0.008 0.000 2.320 98 R HA 0.188 4.529 4.340 0.002 0.000 0.211 98 R C -0.251 176.056 176.300 0.012 0.000 0.931 98 R CA 0.025 56.130 56.100 0.008 0.000 1.071 98 R CB -0.111 30.194 30.300 0.008 0.000 1.025 98 R HN -0.086 nan 8.270 nan 0.000 0.495 99 K N 0.131 120.540 120.400 0.015 0.000 3.125 99 K HA -0.138 4.184 4.320 0.002 0.000 0.268 99 K C -0.083 176.530 176.600 0.021 0.000 1.078 99 K CA 0.585 56.883 56.287 0.018 0.000 0.775 99 K CB -1.648 30.861 32.500 0.015 0.000 1.253 99 K HN 0.636 nan 8.250 nan 0.000 0.486 100 G N 0.402 109.217 108.800 0.025 0.000 2.434 100 G HA2 0.553 4.515 3.960 0.002 0.000 0.330 100 G HA3 0.553 4.515 3.960 0.002 0.000 0.330 100 G C -0.540 174.380 174.900 0.033 0.000 1.155 100 G CA -0.904 44.214 45.100 0.030 0.000 0.917 100 G HN 0.118 nan 8.290 nan 0.000 0.493 101 L N 0.591 121.832 121.223 0.030 0.000 2.416 101 L HA 0.466 4.807 4.340 0.002 0.000 0.272 101 L C -0.171 176.720 176.870 0.034 0.000 1.161 101 L CA 0.102 54.958 54.840 0.026 0.000 0.845 101 L CB 0.434 42.498 42.059 0.008 0.000 1.119 101 L HN 0.326 nan 8.230 nan 0.000 0.464 102 I N 4.891 125.487 120.570 0.043 0.000 2.436 102 I HA 0.590 4.761 4.170 0.002 0.000 0.289 102 I C -0.486 175.678 176.117 0.079 0.000 1.010 102 I CA -0.525 60.810 61.300 0.057 0.000 1.098 102 I CB 1.734 39.774 38.000 0.066 0.000 1.266 102 I HN 0.742 nan 8.210 nan 0.000 0.434 103 A N 6.808 129.690 122.820 0.103 0.000 2.335 103 A HA 0.842 5.164 4.320 0.002 0.000 0.304 103 A C -0.823 176.996 177.584 0.391 0.000 1.118 103 A CA -0.539 51.626 52.037 0.213 0.000 0.757 103 A CB 1.366 20.360 19.000 -0.011 0.000 1.188 103 A HN 0.586 nan 8.150 nan 0.000 0.460 104 V N 0.719 120.857 119.914 0.372 0.000 2.841 104 V HA 0.867 4.988 4.120 0.002 0.000 0.310 104 V C -0.683 175.280 176.094 -0.218 0.000 1.090 104 V CA -0.742 61.619 62.300 0.102 0.000 0.930 104 V CB 1.517 33.365 31.823 0.043 0.000 1.014 104 V HN 0.991 nan 8.190 nan 0.000 0.425 105 I N 3.615 123.947 120.570 -0.396 0.000 2.647 105 I HA 0.686 4.857 4.170 0.002 0.000 0.295 105 I C 0.522 176.475 176.117 -0.273 0.000 1.078 105 I CA 0.231 61.187 61.300 -0.574 0.000 1.048 105 I CB 1.474 38.802 38.000 -1.120 0.000 1.239 105 I HN 1.371 nan 8.210 nan 0.000 0.421 106 C N 4.040 123.230 119.300 -0.183 0.000 4.624 106 C HA -0.312 4.149 4.460 0.002 0.000 0.258 106 C C 2.151 177.135 174.990 -0.011 0.000 1.914 106 C CA 1.111 60.101 59.018 -0.047 0.000 1.753 106 C CB -1.698 26.005 27.740 -0.061 0.000 3.227 106 C HN 1.055 nan 8.230 nan 0.000 0.721 107 A N 0.827 123.623 122.820 -0.039 0.000 2.132 107 A HA 0.390 4.712 4.320 0.002 0.000 0.213 107 A C 2.234 179.793 177.584 -0.043 0.000 1.154 107 A CA 2.073 54.090 52.037 -0.034 0.000 0.753 107 A CB -1.089 17.881 19.000 -0.051 0.000 0.826 107 A HN 2.112 nan 8.150 nan 0.000 0.469 108 G N 1.370 110.133 108.800 -0.062 0.000 2.556 108 G HA2 -0.276 3.686 3.960 0.002 0.000 0.220 108 G HA3 -0.276 3.686 3.960 0.002 0.000 0.220 108 G C -0.273 174.602 174.900 -0.041 0.000 1.156 108 G CA 1.524 46.592 45.100 -0.053 0.000 0.766 108 G HN 0.507 nan 8.290 nan 0.000 0.583 109 P HA -0.077 nan 4.420 nan 0.000 0.221 109 P C 2.173 179.432 177.300 -0.067 0.000 1.145 109 P CA 1.952 65.009 63.100 -0.072 0.000 0.795 109 P CB -0.378 31.256 31.700 -0.110 0.000 0.775 110 T N -3.270 111.260 114.554 -0.042 0.000 2.929 110 T HA -0.070 4.281 4.350 0.002 0.000 0.271 110 T C 1.824 176.509 174.700 -0.026 0.000 1.085 110 T CA 1.082 63.170 62.100 -0.019 0.000 1.125 110 T CB -0.974 67.886 68.868 -0.013 0.000 0.874 110 T HN 0.019 nan 8.240 nan 0.000 0.494 111 A N 1.639 124.437 122.820 -0.038 0.000 1.969 111 A HA 0.209 4.530 4.320 0.002 0.000 0.218 111 A C 2.410 179.979 177.584 -0.025 0.000 1.169 111 A CA 1.031 53.024 52.037 -0.072 0.000 0.635 111 A CB -0.734 18.266 19.000 0.001 0.000 0.810 111 A HN 0.565 nan 8.150 nan 0.000 0.445 112 L N -1.068 120.187 121.223 0.054 0.000 2.046 112 L HA -0.169 4.172 4.340 0.002 0.000 0.208 112 L C 2.568 179.586 176.870 0.248 0.000 1.077 112 L CA 1.241 56.167 54.840 0.143 0.000 0.747 112 L CB -0.709 41.421 42.059 0.118 0.000 0.896 112 L HN 0.462 nan 8.230 nan 0.000 0.432 113 L N 0.645 122.025 121.223 0.261 0.000 2.012 113 L HA -0.164 4.178 4.340 0.002 0.000 0.210 113 L C 2.672 179.667 176.870 0.209 0.000 1.073 113 L CA 2.107 57.195 54.840 0.414 0.000 0.748 113 L CB -0.802 41.455 42.059 0.329 0.000 0.891 113 L HN 0.146 nan 8.230 nan 0.000 0.431 114 A N -1.530 121.294 122.820 0.007 0.000 1.940 114 A HA -0.225 4.096 4.320 0.002 0.000 0.219 114 A C 1.890 179.388 177.584 -0.142 0.000 1.176 114 A CA 1.804 53.757 52.037 -0.140 0.000 0.631 114 A CB -0.883 17.908 19.000 -0.349 0.000 0.814 114 A HN 0.706 nan 8.150 nan 0.000 0.446 115 H N -0.410 118.677 119.070 0.028 0.000 2.526 115 H HA 0.197 4.755 4.556 0.003 0.000 0.274 115 H C -0.226 175.024 175.328 -0.129 0.000 0.999 115 H CA 0.425 56.455 56.048 -0.031 0.000 1.157 115 H CB -0.230 29.521 29.762 -0.017 0.000 1.407 115 H HN 0.663 nan 8.280 nan 0.000 0.568 116 E N 0.688 120.817 120.200 -0.118 0.000 2.297 116 E HA -0.165 4.186 4.350 0.002 0.000 0.228 116 E C -0.539 175.680 176.600 -0.635 0.000 1.213 116 E CA 0.120 56.102 56.400 -0.697 0.000 0.712 116 E CB -1.141 28.140 29.700 -0.698 0.000 1.202 116 E HN 0.299 nan 8.360 nan 0.000 0.376 117 I N 0.326 120.780 120.570 -0.195 0.000 2.359 117 I HA 0.264 4.435 4.170 0.002 0.000 0.294 117 I C 1.619 177.830 176.117 0.156 0.000 0.987 117 I CA 0.698 61.981 61.300 -0.027 0.000 1.225 117 I CB 0.889 38.938 38.000 0.082 0.000 1.366 117 I HN 0.381 nan 8.210 nan 0.000 0.466 118 G N 5.306 114.176 108.800 0.116 0.000 2.249 118 G HA2 -0.275 3.686 3.960 0.002 0.000 0.273 118 G HA3 -0.275 3.686 3.960 0.002 0.000 0.273 118 G C 0.166 175.285 174.900 0.365 0.000 1.036 118 G CA -0.385 44.862 45.100 0.245 0.000 0.824 118 G HN 0.387 nan 8.290 nan 0.000 0.504 119 F N 0.388 120.307 119.950 -0.052 0.000 2.629 119 F HA 0.381 4.910 4.527 0.003 0.000 0.377 119 F C 1.791 177.505 175.800 -0.144 0.000 1.101 119 F CA 1.110 58.924 58.000 -0.309 0.000 1.301 119 F CB 0.651 39.506 39.000 -0.242 0.000 1.062 119 F HN 0.993 nan 8.300 nan 0.000 0.583 120 G N 2.116 110.888 108.800 -0.048 0.000 2.176 120 G HA2 -0.253 3.708 3.960 0.002 0.000 0.253 120 G HA3 -0.253 3.708 3.960 0.002 0.000 0.253 120 G C 0.322 175.295 174.900 0.121 0.000 0.979 120 G CA 0.171 45.293 45.100 0.036 0.000 0.641 120 G HN 0.700 nan 8.290 nan 0.000 0.530 121 S N -0.049 115.793 115.700 0.236 0.000 2.592 121 S HA 0.470 4.941 4.470 0.002 0.000 0.271 121 S C 0.434 175.177 174.600 0.239 0.000 1.326 121 S CA -0.185 58.162 58.200 0.244 0.000 1.024 121 S CB 1.593 64.966 63.200 0.289 0.000 0.921 121 S HN 0.530 nan 8.310 nan 0.000 0.527 122 K N 2.039 122.522 120.400 0.138 0.000 2.312 122 K HA 0.407 4.728 4.320 0.002 0.000 0.287 122 K C -0.657 175.970 176.600 0.046 0.000 1.062 122 K CA -0.383 55.955 56.287 0.086 0.000 0.934 122 K CB 0.135 32.661 32.500 0.042 0.000 1.027 122 K HN 0.464 nan 8.250 nan 0.000 0.478 123 V N 0.055 119.964 119.914 -0.008 0.000 3.007 123 V HA 0.606 4.728 4.120 0.002 0.000 0.311 123 V C -0.618 175.314 176.094 -0.271 0.000 1.120 123 V CA -0.798 61.444 62.300 -0.096 0.000 0.980 123 V CB 1.659 33.395 31.823 -0.144 0.000 1.033 123 V HN 0.762 nan 8.190 nan 0.000 0.429 124 T N 1.764 116.153 114.554 -0.276 0.000 2.940 124 T HA 0.928 5.279 4.350 0.002 0.000 0.288 124 T C -0.172 174.415 174.700 -0.187 0.000 1.045 124 T CA 0.509 62.348 62.100 -0.434 0.000 1.018 124 T CB 1.761 70.424 68.868 -0.342 0.000 1.151 124 T HN 1.754 nan 8.240 nan 0.000 0.529 125 T N -0.724 113.789 114.554 -0.068 0.000 2.731 125 T HA 0.392 4.743 4.350 0.002 0.000 0.300 125 T C -0.703 174.044 174.700 0.079 0.000 1.283 125 T CA -0.814 61.320 62.100 0.056 0.000 1.005 125 T CB 0.678 69.646 68.868 0.166 0.000 1.420 125 T HN 0.717 nan 8.240 nan 0.000 0.503 126 H N 1.544 120.620 119.070 0.010 0.000 3.001 126 H HA 0.126 4.686 4.556 0.008 0.000 0.334 126 H C -1.744 173.623 175.328 0.066 0.000 1.034 126 H CA -0.578 55.480 56.048 0.016 0.000 1.420 126 H CB 1.184 30.938 29.762 -0.014 0.000 1.405 126 H HN 0.328 nan 8.280 nan 0.000 0.593 127 P HA -0.202 nan 4.420 nan 0.000 0.218 127 P C 1.665 179.033 177.300 0.112 0.000 1.154 127 P CA 1.419 64.503 63.100 -0.027 0.000 0.872 127 P CB 0.128 31.746 31.700 -0.137 0.000 0.790 128 L N -2.144 119.293 121.223 0.357 0.000 2.376 128 L HA -0.032 4.309 4.340 0.002 0.000 0.219 128 L C 2.089 179.015 176.870 0.093 0.000 1.133 128 L CA 0.969 55.923 54.840 0.190 0.000 0.816 128 L CB -0.693 41.454 42.059 0.148 0.000 0.933 128 L HN -0.049 nan 8.230 nan 0.000 0.449 129 A N -0.734 122.158 122.820 0.120 0.000 2.308 129 A HA -0.018 4.303 4.320 0.002 0.000 0.217 129 A C 2.203 179.795 177.584 0.014 0.000 1.216 129 A CA 0.054 52.123 52.037 0.055 0.000 0.864 129 A CB -0.119 18.921 19.000 0.067 0.000 0.902 129 A HN 0.231 nan 8.150 nan 0.000 0.499 130 K N 0.590 120.965 120.400 -0.041 0.000 2.009 130 K HA -0.231 4.090 4.320 0.002 0.000 0.210 130 K C 1.045 177.511 176.600 -0.224 0.000 1.049 130 K CA 2.026 58.153 56.287 -0.268 0.000 0.929 130 K CB -0.188 31.992 32.500 -0.534 0.000 0.714 130 K HN 0.332 nan 8.250 nan 0.000 0.440 131 D N 0.486 120.798 120.400 -0.148 0.000 2.123 131 D HA -0.169 4.472 4.640 0.002 0.000 0.196 131 D C 1.822 178.089 176.300 -0.055 0.000 0.992 131 D CA 1.151 55.089 54.000 -0.103 0.000 0.833 131 D CB -0.072 40.684 40.800 -0.073 0.000 0.954 131 D HN 0.290 nan 8.370 nan 0.000 0.455 132 K N -0.169 120.212 120.400 -0.031 0.000 2.026 132 K HA -0.144 4.178 4.320 0.002 0.000 0.208 132 K C 2.051 178.665 176.600 0.024 0.000 1.048 132 K CA 0.982 57.267 56.287 -0.002 0.000 0.929 132 K CB -0.094 32.405 32.500 -0.000 0.000 0.713 132 K HN -0.059 nan 8.250 nan 0.000 0.439 133 M N 0.144 119.755 119.600 0.018 0.000 2.159 133 M HA -0.074 4.408 4.480 0.002 0.000 0.263 133 M C 1.466 177.836 176.300 0.116 0.000 1.063 133 M CA 1.492 56.823 55.300 0.053 0.000 1.110 133 M CB 0.091 32.713 32.600 0.037 0.000 1.374 133 M HN 0.139 nan 8.290 nan 0.000 0.411 134 M N -0.257 119.368 119.600 0.041 0.000 2.561 134 M HA 0.146 4.628 4.480 0.002 0.000 0.238 134 M C 0.276 176.573 176.300 -0.005 0.000 1.131 134 M CA 0.028 55.347 55.300 0.031 0.000 1.046 134 M CB -1.705 30.855 32.600 -0.067 0.000 1.532 134 M HN 0.197 nan 8.290 nan 0.000 0.497 135 N N 1.594 120.300 118.700 0.010 0.000 2.434 135 N HA 0.196 4.937 4.740 0.002 0.000 0.268 135 N C 1.147 176.641 175.510 -0.027 0.000 1.256 135 N CA 1.649 54.695 53.050 -0.006 0.000 0.914 135 N CB 0.243 38.742 38.487 0.020 0.000 1.088 135 N HN 0.529 nan 8.380 nan 0.000 0.478 136 G N 2.219 110.941 108.800 -0.130 0.000 2.175 136 G HA2 -0.193 3.769 3.960 0.002 0.000 0.244 136 G HA3 -0.193 3.769 3.960 0.002 0.000 0.244 136 G C 0.748 175.249 174.900 -0.665 0.000 0.982 136 G CA 0.289 45.183 45.100 -0.342 0.000 0.641 136 G HN 1.556 nan 8.290 nan 0.000 0.527 137 G N -0.227 108.343 108.800 -0.383 0.000 2.356 137 G HA2 -0.304 3.657 3.960 0.002 0.000 0.296 137 G HA3 -0.304 3.657 3.960 0.002 0.000 0.296 137 G C 0.603 175.232 174.900 -0.451 0.000 1.022 137 G CA 1.177 46.087 45.100 -0.317 0.000 0.961 137 G HN 0.980 nan 8.290 nan 0.000 0.510 138 H N -1.834 117.008 119.070 -0.380 0.000 2.539 138 H HA 0.236 4.794 4.556 0.002 0.000 0.267 138 H C 0.572 175.342 175.328 -0.929 0.000 0.982 138 H CA 0.961 56.471 56.048 -0.896 0.000 1.146 138 H CB 0.367 29.074 29.762 -1.758 0.000 1.382 138 H HN 0.656 nan 8.280 nan 0.000 0.577 139 Y N -0.822 119.442 120.300 -0.059 0.000 2.638 139 Y HA 0.328 4.879 4.550 0.002 0.000 0.339 139 Y C 0.289 176.209 175.900 0.034 0.000 1.084 139 Y CA -1.068 57.048 58.100 0.027 0.000 1.068 139 Y CB 1.215 39.726 38.460 0.085 0.000 1.294 139 Y HN -0.317 nan 8.280 nan 0.000 0.480 140 T N 0.952 115.643 114.554 0.229 0.000 2.794 140 T HA 0.266 4.618 4.350 0.002 0.000 0.280 140 T C -1.364 173.452 174.700 0.192 0.000 0.987 140 T CA -0.476 61.722 62.100 0.164 0.000 0.993 140 T CB 0.254 69.182 68.868 0.101 0.000 0.939 140 T HN 0.378 nan 8.240 nan 0.000 0.449 141 Y N 2.243 122.573 120.300 0.051 0.000 2.304 141 Y HA 0.496 5.043 4.550 -0.004 0.000 0.327 141 Y C 0.527 176.438 175.900 0.018 0.000 1.209 141 Y CA -0.075 58.042 58.100 0.028 0.000 1.299 141 Y CB 1.039 39.507 38.460 0.013 0.000 1.249 141 Y HN 0.592 nan 8.280 nan 0.000 0.519 142 S N 3.027 118.377 115.700 -0.583 0.000 2.548 142 S HA 0.357 4.828 4.470 0.002 0.000 0.286 142 S C -0.224 174.084 174.600 -0.487 0.000 1.098 142 S CA -0.660 57.323 58.200 -0.363 0.000 0.930 142 S CB 1.238 64.290 63.200 -0.245 0.000 1.070 142 S HN 0.831 nan 8.310 nan 0.000 0.480 143 E N 1.628 121.716 120.200 -0.187 0.000 2.474 143 E HA 0.145 4.496 4.350 0.002 0.000 0.195 143 E C -0.309 176.234 176.600 -0.095 0.000 1.039 143 E CA -0.234 56.101 56.400 -0.109 0.000 0.881 143 E CB 0.181 29.879 29.700 -0.005 0.000 0.970 143 E HN 0.493 nan 8.360 nan 0.000 0.486 144 N N 1.379 120.017 118.700 -0.104 0.000 2.454 144 N HA 0.005 4.746 4.740 0.002 0.000 0.254 144 N C 0.886 176.357 175.510 -0.064 0.000 1.228 144 N CA 0.316 53.327 53.050 -0.065 0.000 0.900 144 N CB 0.703 39.159 38.487 -0.052 0.000 1.089 144 N HN 0.117 nan 8.380 nan 0.000 0.449 145 R N 0.519 121.000 120.500 -0.031 0.000 2.096 145 R HA 0.019 4.361 4.340 0.002 0.000 0.235 145 R C 0.077 176.379 176.300 0.002 0.000 1.127 145 R CA 0.847 56.937 56.100 -0.018 0.000 0.968 145 R CB 0.186 30.490 30.300 0.006 0.000 0.861 145 R HN 0.280 nan 8.270 nan 0.000 0.440 146 V N 0.700 120.626 119.914 0.021 0.000 2.656 146 V HA 0.249 4.370 4.120 0.002 0.000 0.307 146 V C -1.026 175.081 176.094 0.021 0.000 1.051 146 V CA -0.902 61.431 62.300 0.055 0.000 0.893 146 V CB 1.998 33.880 31.823 0.098 0.000 0.999 146 V HN 0.010 nan 8.190 nan 0.000 0.426 147 E N 3.324 123.536 120.200 0.020 0.000 2.224 147 E HA 0.492 4.843 4.350 0.002 0.000 0.265 147 E C -0.954 175.663 176.600 0.028 0.000 0.878 147 E CA -0.561 55.839 56.400 0.000 0.000 0.759 147 E CB 1.667 31.339 29.700 -0.046 0.000 1.164 147 E HN 0.600 nan 8.360 nan 0.000 0.414 148 K N 3.766 124.181 120.400 0.025 0.000 2.483 148 K HA 0.306 4.628 4.320 0.002 0.000 0.256 148 K C -1.404 175.214 176.600 0.030 0.000 0.961 148 K CA -0.657 55.649 56.287 0.032 0.000 0.873 148 K CB 0.933 33.448 32.500 0.025 0.000 1.107 148 K HN 0.400 nan 8.250 nan 0.000 0.432 149 D N 4.071 124.496 120.400 0.041 0.000 2.462 149 D HA 0.304 4.945 4.640 0.002 0.000 0.249 149 D C 0.722 177.052 176.300 0.051 0.000 1.117 149 D CA 0.745 54.773 54.000 0.047 0.000 0.900 149 D CB 0.831 41.668 40.800 0.062 0.000 1.039 149 D HN 0.857 nan 8.370 nan 0.000 0.516 150 G N 3.229 112.052 108.800 0.039 0.000 2.596 150 G HA2 -0.324 3.637 3.960 0.002 0.000 0.304 150 G HA3 -0.324 3.637 3.960 0.002 0.000 0.304 150 G C 0.787 175.709 174.900 0.036 0.000 1.189 150 G CA 0.486 45.607 45.100 0.036 0.000 0.986 150 G HN 0.528 nan 8.290 nan 0.000 0.548 151 L N 1.171 122.419 121.223 0.042 0.000 2.629 151 L HA 0.403 4.745 4.340 0.002 0.000 0.230 151 L C 0.200 177.102 176.870 0.054 0.000 1.151 151 L CA -0.180 54.684 54.840 0.040 0.000 0.924 151 L CB 0.131 42.212 42.059 0.037 0.000 1.137 151 L HN 0.236 nan 8.230 nan 0.000 0.457 152 I N 1.565 122.174 120.570 0.065 0.000 2.359 152 I HA 0.275 4.446 4.170 0.002 0.000 0.284 152 I C -0.567 175.594 176.117 0.074 0.000 1.018 152 I CA -0.198 61.150 61.300 0.080 0.000 1.173 152 I CB 1.815 39.879 38.000 0.107 0.000 1.326 152 I HN 0.007 nan 8.210 nan 0.000 0.462 153 L N 7.918 129.193 121.223 0.088 0.000 2.325 153 L HA 0.602 4.943 4.340 0.002 0.000 0.281 153 L C -0.062 176.922 176.870 0.191 0.000 1.004 153 L CA -0.061 54.845 54.840 0.110 0.000 0.823 153 L CB 1.561 43.665 42.059 0.074 0.000 1.236 153 L HN 0.741 nan 8.230 nan 0.000 0.415 154 T N 0.572 115.212 114.554 0.143 0.000 2.916 154 T HA 0.750 5.102 4.350 0.002 0.000 0.292 154 T C -0.545 174.192 174.700 0.061 0.000 1.064 154 T CA -0.720 61.430 62.100 0.084 0.000 1.011 154 T CB 2.043 70.896 68.868 -0.025 0.000 1.152 154 T HN 0.515 nan 8.240 nan 0.000 0.510 155 S N -1.321 114.321 115.700 -0.096 0.000 2.643 155 S HA 0.484 4.956 4.470 0.002 0.000 0.270 155 S C 0.229 174.722 174.600 -0.178 0.000 1.166 155 S CA -0.870 57.257 58.200 -0.122 0.000 0.815 155 S CB 1.733 64.854 63.200 -0.131 0.000 1.139 155 S HN 0.779 nan 8.310 nan 0.000 0.472 156 R N 0.326 120.752 120.500 -0.124 0.000 2.146 156 R HA 0.370 4.712 4.340 0.002 0.000 0.206 156 R C 0.983 177.263 176.300 -0.033 0.000 1.049 156 R CA 0.633 56.679 56.100 -0.090 0.000 1.029 156 R CB 0.166 30.405 30.300 -0.102 0.000 0.949 156 R HN 0.666 nan 8.270 nan 0.000 0.471 157 G N -0.570 108.209 108.800 -0.036 0.000 2.488 157 G HA2 0.182 4.143 3.960 0.002 0.000 0.301 157 G HA3 0.182 4.143 3.960 0.002 0.000 0.301 157 G C -2.585 172.312 174.900 -0.004 0.000 1.339 157 G CA -0.855 44.274 45.100 0.048 0.000 0.803 157 G HN -0.320 nan 8.290 nan 0.000 0.482 158 P HA -0.044 nan 4.420 nan 0.000 0.216 158 P C 1.963 179.278 177.300 0.027 0.000 1.153 158 P CA 2.075 65.173 63.100 -0.003 0.000 0.858 158 P CB 0.105 31.812 31.700 0.012 0.000 0.789 159 G N -1.375 107.457 108.800 0.053 0.000 2.559 159 G HA2 -0.150 3.811 3.960 0.002 0.000 0.216 159 G HA3 -0.150 3.811 3.960 0.002 0.000 0.216 159 G C 1.098 176.054 174.900 0.093 0.000 1.126 159 G CA 1.299 46.448 45.100 0.082 0.000 0.778 159 G HN 0.397 nan 8.290 nan 0.000 0.543 160 T N -3.423 111.167 114.554 0.061 0.000 3.092 160 T HA 0.257 4.608 4.350 0.002 0.000 0.258 160 T C 2.081 176.847 174.700 0.110 0.000 1.031 160 T CA 0.652 62.799 62.100 0.079 0.000 0.925 160 T CB 0.458 69.345 68.868 0.032 0.000 1.036 160 T HN 0.001 nan 8.240 nan 0.000 0.544 161 S N 1.141 116.877 115.700 0.060 0.000 2.382 161 S HA 0.065 4.536 4.470 0.002 0.000 0.228 161 S C 1.238 175.860 174.600 0.037 0.000 1.027 161 S CA 1.009 59.221 58.200 0.020 0.000 0.991 161 S CB -0.512 62.608 63.200 -0.134 0.000 0.823 161 S HN 0.575 nan 8.310 nan 0.000 0.469 162 F N 1.749 121.761 119.950 0.103 0.000 2.113 162 F HA -0.087 4.440 4.527 0.000 0.000 0.297 162 F C 2.482 178.328 175.800 0.077 0.000 1.103 162 F CA 1.157 59.203 58.000 0.077 0.000 1.248 162 F CB -0.393 38.635 39.000 0.047 0.000 0.999 162 F HN 0.200 nan 8.300 nan 0.000 0.475 163 E N -0.297 120.065 120.200 0.270 0.000 2.085 163 E HA -0.250 4.101 4.350 0.002 0.000 0.194 163 E C 1.961 178.664 176.600 0.171 0.000 0.994 163 E CA 1.524 58.030 56.400 0.177 0.000 0.801 163 E CB -0.431 29.355 29.700 0.143 0.000 0.743 163 E HN 0.381 nan 8.360 nan 0.000 0.453 164 F N 1.554 121.523 119.950 0.031 0.000 2.069 164 F HA -0.224 4.304 4.527 0.002 0.000 0.298 164 F C 2.195 177.998 175.800 0.004 0.000 1.113 164 F CA 1.654 59.657 58.000 0.005 0.000 1.214 164 F CB -0.572 38.419 39.000 -0.015 0.000 0.978 164 F HN -0.031 nan 8.300 nan 0.000 0.474 165 A N 0.623 123.408 122.820 -0.059 0.000 1.902 165 A HA -0.130 4.191 4.320 0.002 0.000 0.217 165 A C 2.328 179.846 177.584 -0.110 0.000 1.181 165 A CA 1.835 53.771 52.037 -0.169 0.000 0.623 165 A CB -1.247 17.730 19.000 -0.039 0.000 0.818 165 A HN 0.520 nan 8.150 nan 0.000 0.443 166 L N -0.866 120.353 121.223 -0.007 0.000 2.141 166 L HA -0.165 4.176 4.340 0.002 0.000 0.209 166 L C 3.058 179.908 176.870 -0.034 0.000 1.094 166 L CA 0.876 55.719 54.840 0.005 0.000 0.763 166 L CB -0.500 41.591 42.059 0.054 0.000 0.908 166 L HN 0.441 nan 8.230 nan 0.000 0.437 167 A N 0.416 123.203 122.820 -0.054 0.000 1.933 167 A HA -0.179 4.143 4.320 0.002 0.000 0.218 167 A C 2.208 179.722 177.584 -0.117 0.000 1.175 167 A CA 1.476 53.472 52.037 -0.068 0.000 0.628 167 A CB -0.601 18.371 19.000 -0.047 0.000 0.814 167 A HN 0.349 nan 8.150 nan 0.000 0.444 168 I N -0.543 119.898 120.570 -0.216 0.000 2.179 168 I HA -0.219 3.953 4.170 0.002 0.000 0.242 168 I C 2.354 178.403 176.117 -0.114 0.000 1.088 168 I CA 1.180 62.354 61.300 -0.211 0.000 1.357 168 I CB -0.416 37.391 38.000 -0.321 0.000 1.051 168 I HN 0.149 nan 8.210 nan 0.000 0.409 169 V N 0.835 120.693 119.914 -0.093 0.000 2.332 169 V HA -0.330 3.791 4.120 0.002 0.000 0.248 169 V C 2.511 178.585 176.094 -0.034 0.000 1.055 169 V CA 2.315 64.586 62.300 -0.048 0.000 1.038 169 V CB -0.687 31.119 31.823 -0.028 0.000 0.651 169 V HN 0.515 nan 8.190 nan 0.000 0.450 170 E N 0.229 120.409 120.200 -0.034 0.000 2.051 170 E HA -0.222 4.129 4.350 0.002 0.000 0.192 170 E C 2.238 178.825 176.600 -0.022 0.000 0.991 170 E CA 1.375 57.762 56.400 -0.021 0.000 0.799 170 E CB -0.277 29.413 29.700 -0.017 0.000 0.748 170 E HN 0.550 nan 8.360 nan 0.000 0.449 171 A N 0.436 123.237 122.820 -0.032 0.000 1.940 171 A HA -0.160 4.161 4.320 0.002 0.000 0.219 171 A C 2.033 179.606 177.584 -0.018 0.000 1.176 171 A CA 1.205 53.227 52.037 -0.025 0.000 0.631 171 A CB -0.383 18.597 19.000 -0.034 0.000 0.814 171 A HN 0.296 nan 8.150 nan 0.000 0.446 172 L N -0.989 120.221 121.223 -0.023 0.000 2.168 172 L HA 0.062 4.403 4.340 0.002 0.000 0.203 172 L C 1.602 178.469 176.870 -0.005 0.000 1.078 172 L CA 1.943 56.776 54.840 -0.012 0.000 0.780 172 L CB -0.570 41.481 42.059 -0.014 0.000 0.939 172 L HN 0.477 nan 8.230 nan 0.000 0.451 173 N N -1.598 117.098 118.700 -0.007 0.000 2.181 173 N HA 0.411 5.152 4.740 0.002 0.000 0.207 173 N C 0.288 175.797 175.510 -0.002 0.000 1.182 173 N CA 0.424 53.474 53.050 -0.001 0.000 0.893 173 N CB 1.126 39.613 38.487 -0.000 0.000 1.032 173 N HN 0.280 nan 8.380 nan 0.000 0.513 174 G N 1.307 110.104 108.800 -0.006 0.000 2.663 174 G HA2 -0.212 3.749 3.960 0.002 0.000 0.686 174 G HA3 -0.212 3.749 3.960 0.002 0.000 0.686 174 G C -0.044 174.853 174.900 -0.005 0.000 1.288 174 G CA -0.639 44.457 45.100 -0.006 0.000 0.836 174 G HN 0.030 nan 8.290 nan 0.000 0.584 175 K N -0.164 120.233 120.400 -0.005 0.000 2.097 175 K HA -0.088 4.233 4.320 0.002 0.000 0.206 175 K C 2.297 178.896 176.600 -0.002 0.000 1.049 175 K CA 1.767 58.051 56.287 -0.004 0.000 0.933 175 K CB -0.016 32.481 32.500 -0.004 0.000 0.717 175 K HN 0.610 nan 8.250 nan 0.000 0.442 176 E N 0.608 120.807 120.200 -0.003 0.000 2.072 176 E HA -0.153 4.199 4.350 0.002 0.000 0.191 176 E C 1.920 178.520 176.600 0.001 0.000 0.985 176 E CA 0.874 57.273 56.400 -0.002 0.000 0.801 176 E CB 0.206 29.905 29.700 -0.003 0.000 0.750 176 E HN -0.001 nan 8.360 nan 0.000 0.452 177 V N 1.244 121.159 119.914 0.001 0.000 2.332 177 V HA -0.301 3.820 4.120 0.002 0.000 0.248 177 V C 2.418 178.515 176.094 0.005 0.000 1.055 177 V CA 1.898 64.200 62.300 0.004 0.000 1.038 177 V CB -0.774 31.051 31.823 0.004 0.000 0.651 177 V HN 0.444 nan 8.190 nan 0.000 0.450 178 A N -0.188 122.634 122.820 0.003 0.000 1.933 178 A HA -0.114 4.208 4.320 0.002 0.000 0.218 178 A C 2.410 180.000 177.584 0.009 0.000 1.175 178 A CA 2.077 54.117 52.037 0.006 0.000 0.628 178 A CB -0.709 18.292 19.000 0.002 0.000 0.814 178 A HN 0.581 nan 8.150 nan 0.000 0.444 179 A N -0.703 122.120 122.820 0.005 0.000 1.898 179 A HA -0.191 4.131 4.320 0.002 0.000 0.216 179 A C 2.111 179.698 177.584 0.004 0.000 1.181 179 A CA 1.628 53.667 52.037 0.003 0.000 0.620 179 A CB -0.571 18.429 19.000 0.001 0.000 0.819 179 A HN 0.642 nan 8.150 nan 0.000 0.442 180 Q N -0.493 119.310 119.800 0.005 0.000 2.030 180 Q HA -0.152 4.190 4.340 0.002 0.000 0.204 180 Q C 2.141 178.146 176.000 0.009 0.000 0.986 180 Q CA 1.939 57.745 55.803 0.006 0.000 0.843 180 Q CB -0.428 28.314 28.738 0.007 0.000 0.904 180 Q HN 0.476 nan 8.270 nan 0.000 0.420 181 V N 1.140 121.063 119.914 0.014 0.000 2.407 181 V HA -0.264 3.857 4.120 0.002 0.000 0.248 181 V C 2.238 178.347 176.094 0.026 0.000 1.055 181 V CA 1.887 64.202 62.300 0.024 0.000 1.049 181 V CB -0.513 31.328 31.823 0.031 0.000 0.662 181 V HN 0.326 nan 8.190 nan 0.000 0.455 182 K N 0.328 120.739 120.400 0.019 0.000 2.097 182 K HA -0.170 4.152 4.320 0.002 0.000 0.206 182 K C 2.213 178.806 176.600 -0.012 0.000 1.049 182 K CA 1.378 57.670 56.287 0.008 0.000 0.933 182 K CB -0.329 32.174 32.500 0.005 0.000 0.717 182 K HN 0.419 nan 8.250 nan 0.000 0.442 183 A N 1.968 124.784 122.820 -0.007 0.000 1.892 183 A HA -0.131 4.190 4.320 0.002 0.000 0.218 183 A C -0.405 177.167 177.584 -0.020 0.000 1.188 183 A CA 1.648 53.677 52.037 -0.013 0.000 0.631 183 A CB -1.551 17.444 19.000 -0.007 0.000 0.822 183 A HN 0.483 nan 8.150 nan 0.000 0.447 184 P HA 0.160 nan 4.420 nan 0.000 0.257 184 P C 0.875 178.155 177.300 -0.034 0.000 1.281 184 P CA 0.204 63.294 63.100 -0.018 0.000 0.826 184 P CB 0.025 31.722 31.700 -0.005 0.000 1.237 185 L N -0.476 120.714 121.223 -0.055 0.000 2.395 185 L HA -0.019 4.323 4.340 0.002 0.000 0.218 185 L C 0.719 177.493 176.870 -0.160 0.000 1.130 185 L CA 0.139 54.913 54.840 -0.109 0.000 0.826 185 L CB -0.564 41.400 42.059 -0.157 0.000 0.941 185 L HN -0.246 nan 8.230 nan 0.000 0.451 186 V N -0.201 119.643 119.914 -0.116 0.000 5.487 186 V HA -0.282 3.840 4.120 0.002 0.000 0.302 186 V C 0.479 176.478 176.094 -0.160 0.000 0.511 186 V CA 0.430 62.664 62.300 -0.110 0.000 0.684 186 V CB -2.538 29.235 31.823 -0.083 0.000 0.458 186 V HN 0.251 nan 8.190 nan 0.000 1.195 187 L N 0.104 121.213 121.223 -0.190 0.000 2.439 187 L HA 0.324 4.665 4.340 0.002 0.000 0.269 187 L C 1.068 177.870 176.870 -0.113 0.000 1.179 187 L CA 0.161 54.875 54.840 -0.209 0.000 0.828 187 L CB 0.574 42.507 42.059 -0.210 0.000 1.106 187 L HN 0.305 nan 8.230 nan 0.000 0.467 188 K N 0.000 120.346 120.400 -0.089 0.000 2.780 188 K HA 0.000 4.321 4.320 0.002 0.000 0.191 188 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 188 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543