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 2bnm_1_A DATA FIRST_RESID 5 DATA SEQUENCE KTASTGFAEL LKDRREQVKM DHAALASLLG ETPETVAAWE NGEGGELTLT DATA SEQUENCE QLGRIAHVLG TSIGALTPPA GNDLDDGVII QMPDERPILK GVRDNVDYYV DATA SEQUENCE YNCLVRTKRA PSLVPLVVDV LTDNPDDAKF NSGHAGNEFL FVLEGEIHMK DATA SEQUENCE WGDKENPKEA LLPTGASMFV EEHVPHAFTA AKGTGSAKLI AVNF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.620 176.600 0.033 0.000 0.988 5 K CA 0.000 56.303 56.287 0.027 0.000 0.838 5 K CB 0.000 32.515 32.500 0.026 0.000 1.064 6 T N 1.084 115.654 114.554 0.026 0.000 2.635 6 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 6 T C 1.841 176.566 174.700 0.041 0.000 1.040 6 T CA 2.150 64.268 62.100 0.030 0.000 1.156 6 T CB -0.168 68.713 68.868 0.021 0.000 0.863 6 T HN 0.314 nan 8.240 nan 0.000 0.430 7 A N 1.139 123.978 122.820 0.032 0.000 1.877 7 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 7 A C 2.793 180.424 177.584 0.079 0.000 1.186 7 A CA 2.687 54.745 52.037 0.035 0.000 0.620 7 A CB -1.212 17.784 19.000 -0.007 0.000 0.822 7 A HN 0.813 nan 8.150 nan 0.000 0.443 8 S N -1.235 114.508 115.700 0.070 0.000 2.383 8 S HA -0.125 4.345 4.470 -0.001 0.000 0.227 8 S C 1.852 176.549 174.600 0.162 0.000 1.026 8 S CA 1.877 60.153 58.200 0.128 0.000 0.981 8 S CB -1.069 62.183 63.200 0.086 0.000 0.818 8 S HN 0.459 nan 8.310 nan 0.000 0.472 9 T N 1.740 116.355 114.554 0.102 0.000 2.777 9 T HA 0.101 4.451 4.350 -0.001 0.000 0.266 9 T C 2.004 176.749 174.700 0.076 0.000 1.040 9 T CA 1.335 63.482 62.100 0.080 0.000 1.141 9 T CB -1.033 67.867 68.868 0.053 0.000 0.868 9 T HN 0.631 nan 8.240 nan 0.000 0.444 10 G N 0.700 109.551 108.800 0.085 0.000 2.402 10 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.216 10 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.216 10 G C 1.363 176.324 174.900 0.102 0.000 1.162 10 G CA 0.421 45.567 45.100 0.077 0.000 0.777 10 G HN 0.454 nan 8.290 nan 0.000 0.539 11 F N 2.654 122.604 119.950 -0.001 0.000 2.095 11 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 11 F C 2.784 178.596 175.800 0.021 0.000 1.104 11 F CA 1.364 59.359 58.000 -0.008 0.000 1.232 11 F CB -0.525 38.450 39.000 -0.042 0.000 0.987 11 F HN 0.236 nan 8.300 nan 0.000 0.475 12 A N 0.079 122.859 122.820 -0.065 0.000 1.892 12 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 12 A C 2.148 179.649 177.584 -0.138 0.000 1.188 12 A CA 2.170 54.131 52.037 -0.128 0.000 0.631 12 A CB -1.038 17.982 19.000 0.032 0.000 0.822 12 A HN 0.598 nan 8.150 nan 0.000 0.447 13 E N -0.475 119.683 120.200 -0.069 0.000 2.072 13 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 13 E C 1.973 178.529 176.600 -0.073 0.000 0.985 13 E CA 1.184 57.555 56.400 -0.047 0.000 0.801 13 E CB -0.239 29.454 29.700 -0.012 0.000 0.750 13 E HN 0.632 nan 8.360 nan 0.000 0.452 14 L N 0.484 121.651 121.223 -0.093 0.000 2.156 14 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 14 L C 2.420 179.212 176.870 -0.130 0.000 1.095 14 L CA 0.124 54.919 54.840 -0.075 0.000 0.770 14 L CB -0.220 41.826 42.059 -0.021 0.000 0.914 14 L HN 0.182 nan 8.230 nan 0.000 0.439 15 L N 0.488 121.532 121.223 -0.299 0.000 1.994 15 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 15 L C 2.557 179.352 176.870 -0.126 0.000 1.071 15 L CA 1.909 56.558 54.840 -0.318 0.000 0.745 15 L CB -0.627 41.018 42.059 -0.690 0.000 0.892 15 L HN 0.139 nan 8.230 nan 0.000 0.431 16 K N -0.733 119.607 120.400 -0.100 0.000 2.009 16 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 16 K C 1.823 178.412 176.600 -0.018 0.000 1.049 16 K CA 1.986 58.261 56.287 -0.020 0.000 0.929 16 K CB -0.274 32.224 32.500 -0.004 0.000 0.714 16 K HN 0.381 nan 8.250 nan 0.000 0.440 17 D N 0.099 120.482 120.400 -0.030 0.000 2.116 17 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 17 D C 2.078 178.370 176.300 -0.013 0.000 0.998 17 D CA 1.211 55.200 54.000 -0.019 0.000 0.836 17 D CB -0.188 40.602 40.800 -0.018 0.000 0.951 17 D HN 0.152 nan 8.370 nan 0.000 0.449 18 R N 1.065 121.556 120.500 -0.016 0.000 2.073 18 R HA 0.012 4.352 4.340 -0.001 0.000 0.229 18 R C 2.100 178.402 176.300 0.004 0.000 1.120 18 R CA 1.248 57.345 56.100 -0.004 0.000 0.967 18 R CB -0.382 29.918 30.300 0.000 0.000 0.862 18 R HN 0.071 nan 8.270 nan 0.000 0.436 19 R N 0.516 121.022 120.500 0.010 0.000 2.091 19 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 19 R C 1.753 178.059 176.300 0.010 0.000 1.136 19 R CA 2.058 58.173 56.100 0.026 0.000 0.959 19 R CB -0.183 30.149 30.300 0.054 0.000 0.856 19 R HN 0.392 nan 8.270 nan 0.000 0.437 20 E N 0.139 120.338 120.200 -0.001 0.000 2.106 20 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 20 E C 2.193 178.787 176.600 -0.009 0.000 0.984 20 E CA 1.238 57.631 56.400 -0.012 0.000 0.806 20 E CB 0.003 29.692 29.700 -0.018 0.000 0.750 20 E HN 0.498 nan 8.360 nan 0.000 0.458 21 Q N 0.163 119.960 119.800 -0.006 0.000 2.135 21 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 21 Q C 2.031 178.029 176.000 -0.003 0.000 0.981 21 Q CA 1.623 57.423 55.803 -0.004 0.000 0.856 21 Q CB 0.023 28.759 28.738 -0.002 0.000 0.902 21 Q HN 0.281 nan 8.270 nan 0.000 0.425 22 V N -2.817 117.097 119.914 -0.001 0.000 3.331 22 V HA 0.189 4.309 4.120 -0.001 0.000 0.332 22 V C -0.239 175.854 176.094 -0.001 0.000 1.341 22 V CA -0.423 61.876 62.300 -0.001 0.000 1.218 22 V CB -0.099 31.725 31.823 0.001 0.000 1.152 22 V HN 0.152 nan 8.190 nan 0.000 0.445 23 K N -0.123 120.274 120.400 -0.005 0.000 3.077 23 K HA -0.192 4.127 4.320 -0.001 0.000 0.264 23 K C -0.161 176.435 176.600 -0.006 0.000 1.008 23 K CA 1.090 57.372 56.287 -0.008 0.000 0.740 23 K CB -1.805 30.690 32.500 -0.008 0.000 1.273 23 K HN 0.700 nan 8.250 nan 0.000 0.477 24 M N 1.114 120.713 119.600 -0.001 0.000 2.336 24 M HA 0.156 4.635 4.480 -0.001 0.000 0.342 24 M C 0.613 176.909 176.300 -0.007 0.000 1.128 24 M CA -0.772 54.531 55.300 0.006 0.000 1.016 24 M CB 1.596 34.212 32.600 0.026 0.000 1.665 24 M HN 0.110 nan 8.290 nan 0.000 0.445 25 D N 0.046 120.437 120.400 -0.016 0.000 2.466 25 D HA 0.155 4.795 4.640 -0.001 0.000 0.262 25 D C 0.648 176.962 176.300 0.023 0.000 1.177 25 D CA -0.164 53.804 54.000 -0.053 0.000 1.035 25 D CB 0.346 41.104 40.800 -0.070 0.000 1.105 25 D HN 0.625 nan 8.370 nan 0.000 0.551 26 H N -0.760 118.294 119.070 -0.026 0.000 2.352 26 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 26 H C 1.952 177.254 175.328 -0.043 0.000 1.097 26 H CA 1.363 57.386 56.048 -0.041 0.000 1.311 26 H CB 0.079 29.805 29.762 -0.060 0.000 1.377 26 H HN 0.539 nan 8.280 nan 0.000 0.504 27 A N 1.195 124.071 122.820 0.093 0.000 1.902 27 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 27 A C 2.573 180.174 177.584 0.029 0.000 1.181 27 A CA 1.447 53.507 52.037 0.037 0.000 0.623 27 A CB -0.965 18.047 19.000 0.020 0.000 0.818 27 A HN 0.485 nan 8.150 nan 0.000 0.443 28 A N -0.455 122.383 122.820 0.031 0.000 1.865 28 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 28 A C 2.161 179.769 177.584 0.042 0.000 1.191 28 A CA 1.876 53.930 52.037 0.029 0.000 0.623 28 A CB -0.705 18.308 19.000 0.022 0.000 0.826 28 A HN 0.728 nan 8.150 nan 0.000 0.444 29 L N -0.277 120.981 121.223 0.058 0.000 2.027 29 L HA -0.016 4.323 4.340 -0.001 0.000 0.206 29 L C 2.698 179.609 176.870 0.068 0.000 1.074 29 L CA 2.201 57.088 54.840 0.078 0.000 0.745 29 L CB -1.038 41.086 42.059 0.107 0.000 0.898 29 L HN 0.366 nan 8.230 nan 0.000 0.433 30 A N -1.145 121.691 122.820 0.026 0.000 1.892 30 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 30 A C 2.389 179.982 177.584 0.016 0.000 1.188 30 A CA 2.353 54.380 52.037 -0.017 0.000 0.631 30 A CB -1.157 17.806 19.000 -0.063 0.000 0.822 30 A HN 0.563 nan 8.150 nan 0.000 0.447 31 S N -0.037 115.676 115.700 0.021 0.000 2.359 31 S HA -0.142 4.328 4.470 -0.001 0.000 0.224 31 S C 1.788 176.413 174.600 0.043 0.000 1.035 31 S CA 1.630 59.845 58.200 0.026 0.000 1.018 31 S CB -0.551 62.662 63.200 0.022 0.000 0.876 31 S HN 0.512 nan 8.310 nan 0.000 0.448 32 L N 0.681 121.937 121.223 0.056 0.000 2.191 32 L HA -0.040 4.300 4.340 -0.001 0.000 0.212 32 L C 1.858 178.784 176.870 0.093 0.000 1.103 32 L CA 0.942 55.826 54.840 0.072 0.000 0.769 32 L CB -0.451 41.654 42.059 0.076 0.000 0.908 32 L HN 0.279 nan 8.230 nan 0.000 0.438 33 L N -0.759 120.526 121.223 0.104 0.000 2.585 33 L HA 0.212 4.552 4.340 -0.001 0.000 0.226 33 L C 1.356 178.287 176.870 0.102 0.000 1.113 33 L CA 0.363 55.283 54.840 0.133 0.000 0.876 33 L CB -0.179 42.006 42.059 0.210 0.000 1.072 33 L HN 0.415 nan 8.230 nan 0.000 0.468 34 G N 0.672 109.512 108.800 0.066 0.000 2.221 34 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.265 34 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.265 34 G C 0.064 174.986 174.900 0.036 0.000 1.041 34 G CA 0.116 45.243 45.100 0.046 0.000 0.807 34 G HN 0.336 nan 8.290 nan 0.000 0.502 35 E N -0.436 119.774 120.200 0.016 0.000 2.334 35 E HA 0.649 4.998 4.350 -0.001 0.000 0.256 35 E C 0.755 177.310 176.600 -0.075 0.000 0.958 35 E CA 0.075 56.454 56.400 -0.035 0.000 0.821 35 E CB 1.109 30.755 29.700 -0.090 0.000 1.269 35 E HN 0.441 nan 8.360 nan 0.000 0.413 36 T N -2.382 112.102 114.554 -0.117 0.000 2.899 36 T HA 0.263 4.613 4.350 -0.001 0.000 0.284 36 T C -1.985 172.612 174.700 -0.172 0.000 1.004 36 T CA -1.691 60.340 62.100 -0.114 0.000 1.043 36 T CB 1.189 69.996 68.868 -0.101 0.000 1.013 36 T HN 0.015 nan 8.240 nan 0.000 0.518 37 P HA -0.102 nan 4.420 nan 0.000 0.218 37 P C 1.417 178.579 177.300 -0.230 0.000 1.148 37 P CA 1.164 64.188 63.100 -0.127 0.000 0.822 37 P CB 0.011 31.699 31.700 -0.021 0.000 0.784 38 E N -0.631 119.458 120.200 -0.186 0.000 2.106 38 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 38 E C 1.479 177.895 176.600 -0.307 0.000 0.984 38 E CA 1.585 57.867 56.400 -0.197 0.000 0.806 38 E CB -1.074 28.555 29.700 -0.118 0.000 0.750 38 E HN 0.048 nan 8.360 nan 0.000 0.458 39 T N 0.650 114.980 114.554 -0.374 0.000 2.684 39 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 39 T C 1.929 175.984 174.700 -1.074 0.000 1.036 39 T CA 1.572 63.316 62.100 -0.593 0.000 1.148 39 T CB -0.205 68.351 68.868 -0.519 0.000 0.863 39 T HN 0.075 nan 8.240 nan 0.000 0.436 40 V N 1.681 121.009 119.914 -0.977 0.000 2.343 40 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 40 V C 2.877 178.573 176.094 -0.663 0.000 1.051 40 V CA 1.626 63.384 62.300 -0.905 0.000 1.036 40 V CB -1.246 30.258 31.823 -0.532 0.000 0.654 40 V HN 0.522 nan 8.190 nan 0.000 0.451 41 A N 0.159 122.520 122.820 -0.765 0.000 1.908 41 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 41 A C 2.437 179.870 177.584 -0.250 0.000 1.181 41 A CA 2.268 53.940 52.037 -0.609 0.000 0.627 41 A CB -0.813 17.953 19.000 -0.392 0.000 0.818 41 A HN 0.583 nan 8.150 nan 0.000 0.445 42 A N -1.130 121.545 122.820 -0.242 0.000 1.902 42 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 42 A C 1.972 179.616 177.584 0.099 0.000 1.181 42 A CA 1.501 53.492 52.037 -0.075 0.000 0.623 42 A CB -0.838 18.110 19.000 -0.087 0.000 0.818 42 A HN 0.740 nan 8.150 nan 0.000 0.443 43 W N 0.305 121.600 121.300 -0.008 0.000 2.338 43 W HA -0.102 4.557 4.660 -0.001 0.000 0.304 43 W C 2.015 178.531 176.519 -0.006 0.000 1.212 43 W CA 1.055 58.439 57.345 0.065 0.000 1.264 43 W CB -1.172 28.370 29.460 0.136 0.000 1.142 43 W HN 0.513 nan 8.180 nan 0.000 0.512 44 E N -0.385 119.899 120.200 0.141 0.000 2.478 44 E HA -0.106 4.244 4.350 -0.001 0.000 0.198 44 E C 1.116 177.749 176.600 0.055 0.000 1.046 44 E CA 0.403 56.834 56.400 0.051 0.000 0.870 44 E CB -0.217 29.511 29.700 0.047 0.000 0.818 44 E HN 0.167 nan 8.360 nan 0.000 0.527 45 N N -0.299 118.442 118.700 0.067 0.000 2.268 45 N HA 0.050 4.790 4.740 -0.001 0.000 0.204 45 N C 0.659 176.217 175.510 0.080 0.000 1.124 45 N CA 0.652 53.737 53.050 0.059 0.000 0.838 45 N CB 1.400 39.910 38.487 0.038 0.000 0.994 45 N HN 0.245 nan 8.380 nan 0.000 0.489 46 G N 0.818 109.687 108.800 0.116 0.000 2.159 46 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.227 46 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.227 46 G C 0.244 175.232 174.900 0.148 0.000 0.986 46 G CA -0.187 44.988 45.100 0.125 0.000 0.651 46 G HN 0.444 nan 8.290 nan 0.000 0.523 47 E N 0.216 120.531 120.200 0.191 0.000 2.370 47 E HA 0.380 4.730 4.350 -0.001 0.000 0.194 47 E C 1.805 178.567 176.600 0.271 0.000 1.057 47 E CA 0.197 56.714 56.400 0.196 0.000 1.011 47 E CB 0.421 30.220 29.700 0.165 0.000 1.132 47 E HN 0.400 nan 8.360 nan 0.000 0.450 48 G N 0.462 109.412 108.800 0.250 0.000 3.141 48 G HA2 0.008 3.968 3.960 -0.001 0.000 0.218 48 G HA3 0.008 3.968 3.960 -0.001 0.000 0.218 48 G C 1.223 176.062 174.900 -0.102 0.000 1.170 48 G CA 0.158 45.299 45.100 0.069 0.000 0.769 48 G HN 0.344 nan 8.290 nan 0.000 0.546 49 G N 0.743 109.533 108.800 -0.017 0.000 2.448 49 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.219 49 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.219 49 G C 1.346 176.193 174.900 -0.089 0.000 1.127 49 G CA 0.409 45.475 45.100 -0.057 0.000 0.766 49 G HN 0.395 nan 8.290 nan 0.000 0.552 50 E N -0.026 120.135 120.200 -0.066 0.000 2.474 50 E HA 0.179 4.529 4.350 -0.001 0.000 0.195 50 E C 0.682 177.220 176.600 -0.104 0.000 1.039 50 E CA -0.327 56.035 56.400 -0.062 0.000 0.881 50 E CB 0.224 29.916 29.700 -0.014 0.000 0.970 50 E HN 0.363 nan 8.360 nan 0.000 0.486 51 L N 2.458 123.563 121.223 -0.196 0.000 2.499 51 L HA -0.006 4.333 4.340 -0.001 0.000 0.273 51 L C 1.167 177.896 176.870 -0.234 0.000 1.195 51 L CA 0.181 54.855 54.840 -0.276 0.000 0.882 51 L CB 0.124 41.858 42.059 -0.541 0.000 1.133 51 L HN 0.026 nan 8.230 nan 0.000 0.483 52 T N 0.070 114.521 114.554 -0.172 0.000 2.849 52 T HA 0.145 4.494 4.350 -0.001 0.000 0.284 52 T C 0.996 175.604 174.700 -0.154 0.000 1.004 52 T CA -0.838 61.182 62.100 -0.133 0.000 1.021 52 T CB 1.192 70.009 68.868 -0.085 0.000 1.013 52 T HN 0.480 nan 8.240 nan 0.000 0.527 53 L N 1.493 122.643 121.223 -0.120 0.000 2.043 53 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 53 L C 2.580 179.394 176.870 -0.093 0.000 1.075 53 L CA 2.273 57.048 54.840 -0.108 0.000 0.752 53 L CB -1.562 40.451 42.059 -0.077 0.000 0.891 53 L HN 0.963 nan 8.230 nan 0.000 0.432 54 T N -0.843 113.665 114.554 -0.075 0.000 2.746 54 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 54 T C 1.824 176.486 174.700 -0.063 0.000 1.039 54 T CA 1.732 63.797 62.100 -0.058 0.000 1.142 54 T CB -0.189 68.652 68.868 -0.044 0.000 0.866 54 T HN 0.494 nan 8.240 nan 0.000 0.444 55 Q N 0.365 120.114 119.800 -0.084 0.000 2.084 55 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 55 Q C 2.379 178.297 176.000 -0.136 0.000 0.978 55 Q CA 1.077 56.823 55.803 -0.095 0.000 0.844 55 Q CB -0.394 28.271 28.738 -0.123 0.000 0.898 55 Q HN 0.460 nan 8.270 nan 0.000 0.426 56 L N -0.228 120.880 121.223 -0.192 0.000 2.083 56 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 56 L C 2.404 179.229 176.870 -0.076 0.000 1.083 56 L CA 1.128 55.845 54.840 -0.205 0.000 0.752 56 L CB -0.793 41.108 42.059 -0.263 0.000 0.899 56 L HN 0.348 nan 8.230 nan 0.000 0.433 57 G N -0.359 108.409 108.800 -0.054 0.000 2.442 57 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 57 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 57 G C 1.782 176.706 174.900 0.039 0.000 1.141 57 G CA 0.477 45.574 45.100 -0.006 0.000 0.763 57 G HN 0.276 nan 8.290 nan 0.000 0.554 58 R N -0.393 120.122 120.500 0.026 0.000 2.090 58 R HA 0.138 4.478 4.340 -0.001 0.000 0.228 58 R C 2.587 178.966 176.300 0.132 0.000 1.110 58 R CA 0.703 56.847 56.100 0.073 0.000 0.973 58 R CB -0.294 30.034 30.300 0.046 0.000 0.869 58 R HN 0.390 nan 8.270 nan 0.000 0.440 59 I N 0.606 121.231 120.570 0.091 0.000 2.202 59 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 59 I C 2.611 178.807 176.117 0.132 0.000 1.091 59 I CA 1.241 62.620 61.300 0.132 0.000 1.368 59 I CB -0.369 37.694 38.000 0.105 0.000 1.058 59 I HN 0.145 nan 8.210 nan 0.000 0.410 60 A N 0.075 122.961 122.820 0.110 0.000 1.908 60 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 60 A C 2.359 180.003 177.584 0.100 0.000 1.181 60 A CA 1.934 54.030 52.037 0.098 0.000 0.627 60 A CB -1.135 17.912 19.000 0.078 0.000 0.818 60 A HN 0.564 nan 8.150 nan 0.000 0.445 61 H N 0.510 119.602 119.070 0.037 0.000 2.290 61 H HA -0.144 4.412 4.556 -0.001 0.000 0.298 61 H C 2.136 177.488 175.328 0.040 0.000 1.087 61 H CA 2.836 58.903 56.048 0.033 0.000 1.291 61 H CB -0.306 29.472 29.762 0.027 0.000 1.369 61 H HN 0.404 nan 8.280 nan 0.000 0.492 62 V N -0.195 119.745 119.914 0.042 0.000 2.626 62 V HA -0.133 3.987 4.120 -0.001 0.000 0.252 62 V C 2.405 178.474 176.094 -0.043 0.000 1.067 62 V CA 1.469 63.756 62.300 -0.022 0.000 1.081 62 V CB -0.849 31.040 31.823 0.109 0.000 0.686 62 V HN 0.261 nan 8.190 nan 0.000 0.468 63 L N 1.397 122.620 121.223 -0.000 0.000 2.612 63 L HA 0.427 4.767 4.340 -0.001 0.000 0.230 63 L C 1.803 178.658 176.870 -0.025 0.000 1.140 63 L CA 0.587 55.430 54.840 0.005 0.000 0.896 63 L CB -0.767 41.317 42.059 0.042 0.000 1.065 63 L HN 0.624 nan 8.230 nan 0.000 0.447 64 G N 0.625 109.379 108.800 -0.076 0.000 2.249 64 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.273 64 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.273 64 G C 0.213 175.097 174.900 -0.026 0.000 1.036 64 G CA 0.756 45.810 45.100 -0.078 0.000 0.824 64 G HN 0.370 nan 8.290 nan 0.000 0.504 65 T N -1.591 112.963 114.554 -0.001 0.000 2.618 65 T HA 0.772 5.122 4.350 -0.001 0.000 0.286 65 T C 0.439 175.160 174.700 0.035 0.000 1.027 65 T CA 0.791 62.902 62.100 0.019 0.000 1.063 65 T CB 1.175 70.055 68.868 0.022 0.000 1.440 65 T HN 1.263 nan 8.240 nan 0.000 0.505 66 S N -0.108 115.614 115.700 0.037 0.000 2.681 66 S HA 0.534 5.004 4.470 -0.001 0.000 0.299 66 S C 1.485 176.113 174.600 0.046 0.000 1.113 66 S CA -0.797 57.426 58.200 0.039 0.000 1.013 66 S CB 0.578 63.796 63.200 0.031 0.000 1.076 66 S HN 0.635 nan 8.310 nan 0.000 0.534 67 I N 1.245 121.837 120.570 0.036 0.000 2.286 67 I HA -0.086 4.084 4.170 -0.001 0.000 0.248 67 I C 2.675 178.818 176.117 0.042 0.000 1.115 67 I CA 1.481 62.801 61.300 0.033 0.000 1.392 67 I CB -1.028 36.969 38.000 -0.005 0.000 1.065 67 I HN 0.941 nan 8.210 nan 0.000 0.418 68 G N 0.731 109.549 108.800 0.031 0.000 2.440 68 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 68 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 68 G C 1.825 176.750 174.900 0.042 0.000 1.154 68 G CA 0.843 45.962 45.100 0.031 0.000 0.767 68 G HN 0.509 nan 8.290 nan 0.000 0.552 69 A N 0.054 122.900 122.820 0.043 0.000 2.067 69 A HA 0.242 4.562 4.320 -0.001 0.000 0.219 69 A C 2.150 179.767 177.584 0.056 0.000 1.158 69 A CA 0.843 52.905 52.037 0.042 0.000 0.661 69 A CB -0.181 18.840 19.000 0.035 0.000 0.801 69 A HN 0.380 nan 8.150 nan 0.000 0.452 70 L N 0.065 121.342 121.223 0.090 0.000 2.640 70 L HA 0.134 4.474 4.340 -0.001 0.000 0.230 70 L C 0.452 177.452 176.870 0.216 0.000 1.123 70 L CA 0.334 55.262 54.840 0.146 0.000 0.900 70 L CB -0.074 42.130 42.059 0.241 0.000 1.146 70 L HN 0.418 nan 8.230 nan 0.000 0.484 71 T N -2.835 111.800 114.554 0.135 0.000 2.907 71 T HA 0.565 4.914 4.350 -0.001 0.000 0.292 71 T C -2.755 171.988 174.700 0.072 0.000 1.043 71 T CA -2.025 60.147 62.100 0.119 0.000 1.003 71 T CB 2.187 71.095 68.868 0.067 0.000 1.084 71 T HN -0.241 nan 8.240 nan 0.000 0.483 72 P HA 0.364 nan 4.420 nan 0.000 0.274 72 P C -2.287 175.032 177.300 0.031 0.000 1.246 72 P CA -1.089 62.037 63.100 0.043 0.000 0.795 72 P CB -0.652 31.073 31.700 0.042 0.000 1.006 73 P HA 0.084 nan 4.420 nan 0.000 0.274 73 P C 0.777 178.087 177.300 0.017 0.000 1.260 73 P CA -0.264 62.848 63.100 0.020 0.000 0.793 73 P CB 0.122 31.833 31.700 0.018 0.000 1.048 74 A N -0.090 122.738 122.820 0.014 0.000 1.978 74 A HA 0.238 4.557 4.320 -0.001 0.000 0.220 74 A C 1.155 178.746 177.584 0.011 0.000 1.170 74 A CA 1.835 53.879 52.037 0.012 0.000 0.636 74 A CB -1.463 17.544 19.000 0.011 0.000 0.810 74 A HN 1.042 nan 8.150 nan 0.000 0.448 75 G N -1.963 106.844 108.800 0.012 0.000 2.479 75 G HA2 0.063 4.023 3.960 -0.001 0.000 0.686 75 G HA3 0.063 4.023 3.960 -0.001 0.000 0.686 75 G C -0.963 173.942 174.900 0.010 0.000 1.295 75 G CA -0.147 44.960 45.100 0.011 0.000 0.922 75 G HN 0.588 nan 8.290 nan 0.000 0.582 76 N N 0.638 119.343 118.700 0.009 0.000 2.443 76 N HA 0.490 5.229 4.740 -0.001 0.000 0.269 76 N C -0.170 175.344 175.510 0.006 0.000 0.985 76 N CA -0.014 53.041 53.050 0.007 0.000 0.921 76 N CB 1.547 40.038 38.487 0.006 0.000 1.195 76 N HN 0.625 nan 8.380 nan 0.000 0.492 77 D N 2.800 123.204 120.400 0.006 0.000 2.501 77 D HA 0.153 4.793 4.640 -0.001 0.000 0.224 77 D C 0.284 176.586 176.300 0.004 0.000 1.202 77 D CA -0.076 53.927 54.000 0.005 0.000 0.829 77 D CB -0.038 40.766 40.800 0.006 0.000 1.023 77 D HN 0.289 nan 8.370 nan 0.000 0.499 78 L N 0.083 121.308 121.223 0.003 0.000 2.399 78 L HA 0.401 4.741 4.340 -0.001 0.000 0.265 78 L C 0.030 176.900 176.870 0.000 0.000 1.089 78 L CA -0.834 54.006 54.840 0.001 0.000 0.802 78 L CB 0.954 43.013 42.059 -0.000 0.000 1.180 78 L HN -0.147 nan 8.230 nan 0.000 0.454 79 D N 1.331 121.730 120.400 -0.001 0.000 2.473 79 D HA 0.129 4.769 4.640 -0.001 0.000 0.226 79 D C -0.558 175.740 176.300 -0.003 0.000 1.089 79 D CA -0.328 53.671 54.000 -0.002 0.000 0.883 79 D CB 0.309 41.108 40.800 -0.002 0.000 1.029 79 D HN 0.427 nan 8.370 nan 0.000 0.517 80 D N 3.221 123.619 120.400 -0.003 0.000 2.686 80 D HA -0.156 4.484 4.640 -0.001 0.000 0.235 80 D C 1.155 177.451 176.300 -0.006 0.000 1.160 80 D CA 1.680 55.678 54.000 -0.004 0.000 0.645 80 D CB -1.129 39.669 40.800 -0.005 0.000 1.039 80 D HN 0.808 nan 8.370 nan 0.000 0.423 81 G N -2.833 105.964 108.800 -0.005 0.000 2.175 81 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.244 81 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.244 81 G C 0.268 175.162 174.900 -0.009 0.000 0.982 81 G CA 0.125 45.221 45.100 -0.007 0.000 0.641 81 G HN 0.687 nan 8.290 nan 0.000 0.527 82 V N 1.015 120.924 119.914 -0.008 0.000 2.823 82 V HA 0.818 4.938 4.120 -0.001 0.000 0.312 82 V C -0.084 176.007 176.094 -0.006 0.000 1.072 82 V CA -0.707 61.587 62.300 -0.009 0.000 0.937 82 V CB 2.290 34.106 31.823 -0.011 0.000 1.013 82 V HN 0.443 nan 8.190 nan 0.000 0.430 83 I N 4.035 124.602 120.570 -0.006 0.000 2.582 83 I HA 0.645 4.814 4.170 -0.001 0.000 0.292 83 I C -1.425 174.690 176.117 -0.004 0.000 1.066 83 I CA -0.606 60.693 61.300 -0.003 0.000 1.053 83 I CB 1.853 39.853 38.000 0.000 0.000 1.241 83 I HN 0.573 nan 8.210 nan 0.000 0.421 84 I N 6.028 126.597 120.570 -0.002 0.000 2.785 84 I HA 0.413 4.583 4.170 -0.001 0.000 0.302 84 I C -0.878 175.239 176.117 0.002 0.000 1.069 84 I CA -0.489 60.810 61.300 -0.002 0.000 1.045 84 I CB 2.068 40.065 38.000 -0.004 0.000 1.236 84 I HN 0.510 nan 8.210 nan 0.000 0.429 85 Q N 5.815 125.617 119.800 0.003 0.000 2.304 85 Q HA 0.451 4.791 4.340 -0.001 0.000 0.270 85 Q C -1.537 174.467 176.000 0.006 0.000 1.035 85 Q CA -0.896 54.912 55.803 0.007 0.000 0.781 85 Q CB 1.811 30.556 28.738 0.011 0.000 1.261 85 Q HN 0.489 nan 8.270 nan 0.000 0.444 86 M N 4.475 124.079 119.600 0.007 0.000 2.255 86 M HA 0.230 4.710 4.480 -0.001 0.000 0.336 86 M C -1.659 174.647 176.300 0.010 0.000 1.135 86 M CA -2.249 53.055 55.300 0.007 0.000 1.145 86 M CB 0.256 32.859 32.600 0.005 0.000 1.473 86 M HN 0.474 nan 8.290 nan 0.000 0.462 87 P HA -0.173 nan 4.420 nan 0.000 0.220 87 P C 0.719 178.028 177.300 0.014 0.000 1.148 87 P CA 1.454 64.562 63.100 0.013 0.000 0.803 87 P CB -0.243 31.465 31.700 0.012 0.000 0.782 88 D N 0.318 120.725 120.400 0.012 0.000 2.310 88 D HA -0.171 4.469 4.640 -0.001 0.000 0.212 88 D C 1.243 177.551 176.300 0.013 0.000 0.965 88 D CA 0.889 54.895 54.000 0.011 0.000 0.879 88 D CB -0.381 40.424 40.800 0.009 0.000 0.921 88 D HN 0.111 nan 8.370 nan 0.000 0.510 89 E N 0.062 120.271 120.200 0.014 0.000 2.435 89 E HA 0.100 4.450 4.350 -0.001 0.000 0.195 89 E C 0.203 176.815 176.600 0.019 0.000 1.029 89 E CA -0.010 56.398 56.400 0.015 0.000 0.865 89 E CB 0.066 29.774 29.700 0.013 0.000 0.833 89 E HN 0.268 nan 8.360 nan 0.000 0.510 90 R N 1.522 122.036 120.500 0.023 0.000 2.522 90 R HA 0.102 4.442 4.340 -0.001 0.000 0.284 90 R C -2.263 174.058 176.300 0.034 0.000 1.032 90 R CA -1.330 54.789 56.100 0.031 0.000 1.049 90 R CB -0.150 30.172 30.300 0.037 0.000 0.956 90 R HN -0.062 nan 8.270 nan 0.000 0.422 91 P HA 0.012 nan 4.420 nan 0.000 0.267 91 P C -0.573 176.761 177.300 0.057 0.000 1.205 91 P CA 0.383 63.508 63.100 0.041 0.000 0.765 91 P CB 0.484 32.207 31.700 0.039 0.000 0.828 92 I N 4.325 124.928 120.570 0.055 0.000 2.330 92 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 92 I C -0.020 176.146 176.117 0.082 0.000 1.001 92 I CA -0.409 60.932 61.300 0.069 0.000 1.193 92 I CB 0.660 38.688 38.000 0.047 0.000 1.345 92 I HN 0.079 nan 8.210 nan 0.000 0.461 93 L N 6.587 127.888 121.223 0.129 0.000 2.362 93 L HA 0.424 4.763 4.340 -0.001 0.000 0.271 93 L C 1.191 178.190 176.870 0.216 0.000 1.002 93 L CA -0.768 54.155 54.840 0.138 0.000 0.818 93 L CB 2.282 44.407 42.059 0.109 0.000 1.298 93 L HN 0.611 nan 8.230 nan 0.000 0.420 94 K N 1.161 121.658 120.400 0.163 0.000 2.296 94 K HA 0.316 4.635 4.320 -0.001 0.000 0.200 94 K C 0.614 177.399 176.600 0.307 0.000 1.048 94 K CA 0.694 57.091 56.287 0.182 0.000 0.966 94 K CB 0.266 32.825 32.500 0.099 0.000 0.754 94 K HN 0.776 nan 8.250 nan 0.000 0.466 95 G N 0.266 109.213 108.800 0.246 0.000 2.434 95 G HA2 0.033 3.992 3.960 -0.001 0.000 0.671 95 G HA3 0.033 3.992 3.960 -0.001 0.000 0.671 95 G C -0.831 174.065 174.900 -0.007 0.000 1.280 95 G CA -0.579 44.583 45.100 0.103 0.000 0.975 95 G HN 0.593 nan 8.290 nan 0.000 0.510 96 V N -3.282 116.582 119.914 -0.084 0.000 3.141 96 V HA 0.993 5.113 4.120 -0.001 0.000 0.312 96 V C 1.169 177.239 176.094 -0.040 0.000 1.157 96 V CA 0.330 62.596 62.300 -0.057 0.000 1.041 96 V CB 1.347 33.117 31.823 -0.089 0.000 1.071 96 V HN 1.887 nan 8.190 nan 0.000 0.441 97 R N -0.314 120.171 120.500 -0.025 0.000 3.853 97 R HA -0.221 4.118 4.340 -0.001 0.000 0.440 97 R C 0.981 177.281 176.300 -0.000 0.000 0.241 97 R CA 1.861 57.949 56.100 -0.020 0.000 1.395 97 R CB -1.638 28.638 30.300 -0.041 0.000 0.984 97 R HN 0.933 nan 8.270 nan 0.000 0.570 98 D N 1.018 121.408 120.400 -0.017 0.000 2.277 98 D HA -0.008 4.631 4.640 -0.001 0.000 0.208 98 D C 0.191 176.519 176.300 0.046 0.000 0.962 98 D CA 0.893 54.897 54.000 0.007 0.000 0.865 98 D CB -0.228 40.557 40.800 -0.025 0.000 0.939 98 D HN 0.214 nan 8.370 nan 0.000 0.510 99 N N 0.743 119.448 118.700 0.009 0.000 3.194 99 N HA 0.132 4.872 4.740 -0.001 0.000 0.271 99 N C 0.467 176.147 175.510 0.283 0.000 1.308 99 N CA -0.058 53.015 53.050 0.038 0.000 1.042 99 N CB 1.601 39.878 38.487 -0.350 0.000 1.310 99 N HN -0.065 nan 8.380 nan 0.000 0.502 100 V N -0.019 120.086 119.914 0.318 0.000 3.444 100 V HA -0.023 4.097 4.120 -0.001 0.000 0.210 100 V C 1.671 177.894 176.094 0.216 0.000 1.217 100 V CA 0.458 62.915 62.300 0.261 0.000 1.302 100 V CB -0.154 31.759 31.823 0.149 0.000 1.341 100 V HN 0.383 nan 8.190 nan 0.000 0.522 101 D N -0.432 120.064 120.400 0.159 0.000 2.310 101 D HA -0.184 4.455 4.640 -0.001 0.000 0.212 101 D C 1.236 177.334 176.300 -0.337 0.000 0.965 101 D CA 1.443 55.414 54.000 -0.050 0.000 0.879 101 D CB -0.205 40.559 40.800 -0.059 0.000 0.921 101 D HN 0.587 nan 8.370 nan 0.000 0.510 102 Y N -1.119 119.182 120.300 0.001 0.000 2.584 102 Y HA 0.293 4.843 4.550 -0.001 0.000 0.254 102 Y C -0.565 174.965 175.900 -0.617 0.000 1.177 102 Y CA -0.574 57.372 58.100 -0.256 0.000 1.216 102 Y CB 0.274 38.549 38.460 -0.307 0.000 1.172 102 Y HN -0.194 nan 8.280 nan 0.000 0.529 103 Y N -1.088 119.217 120.300 0.009 0.000 2.433 103 Y HA 0.565 5.115 4.550 -0.001 0.000 0.337 103 Y C -0.704 175.040 175.900 -0.261 0.000 1.026 103 Y CA -1.706 56.307 58.100 -0.145 0.000 1.037 103 Y CB 1.591 39.954 38.460 -0.161 0.000 1.245 103 Y HN -0.418 nan 8.280 nan 0.000 0.443 104 V N 3.622 123.409 119.914 -0.211 0.000 2.459 104 V HA 0.339 4.459 4.120 -0.001 0.000 0.295 104 V C -1.122 174.752 176.094 -0.367 0.000 1.029 104 V CA -1.149 61.043 62.300 -0.179 0.000 0.874 104 V CB 1.060 32.838 31.823 -0.074 0.000 0.985 104 V HN 0.587 nan 8.190 nan 0.000 0.438 105 Y N 3.384 123.745 120.300 0.101 0.000 2.434 105 Y HA 0.394 4.944 4.550 -0.001 0.000 0.341 105 Y C 0.805 176.742 175.900 0.062 0.000 0.965 105 Y CA -0.610 57.543 58.100 0.088 0.000 1.205 105 Y CB 0.730 39.234 38.460 0.075 0.000 1.121 105 Y HN 0.540 nan 8.280 nan 0.000 0.507 106 N N 3.697 122.482 118.700 0.142 0.000 2.500 106 N HA 0.170 4.910 4.740 -0.001 0.000 0.236 106 N C -1.097 174.482 175.510 0.115 0.000 1.022 106 N CA -0.186 52.925 53.050 0.102 0.000 0.935 106 N CB 0.936 39.459 38.487 0.060 0.000 1.147 106 N HN 0.496 nan 8.380 nan 0.000 0.512 107 C N 3.449 122.813 119.300 0.107 0.000 2.566 107 C HA 0.315 4.775 4.460 -0.001 0.000 0.393 107 C C 1.395 176.424 174.990 0.064 0.000 1.309 107 C CA -0.664 58.408 59.018 0.090 0.000 1.801 107 C CB -1.149 26.633 27.740 0.071 0.000 2.493 107 C HN 0.522 nan 8.230 nan 0.000 0.575 108 L N 2.992 124.253 121.223 0.062 0.000 2.657 108 L HA 0.475 4.815 4.340 -0.001 0.000 0.240 108 L C 0.694 177.585 176.870 0.036 0.000 1.151 108 L CA -0.649 54.219 54.840 0.047 0.000 0.831 108 L CB -0.030 42.058 42.059 0.049 0.000 1.539 108 L HN 0.361 nan 8.230 nan 0.000 0.511 109 V N 1.095 121.025 119.914 0.027 0.000 2.788 109 V HA 0.050 4.170 4.120 -0.001 0.000 0.307 109 V C 0.187 176.294 176.094 0.022 0.000 1.069 109 V CA 0.484 62.796 62.300 0.020 0.000 1.173 109 V CB 0.305 32.136 31.823 0.012 0.000 0.925 109 V HN 0.613 nan 8.190 nan 0.000 0.492 110 R N 3.224 123.736 120.500 0.019 0.000 2.888 110 R HA 0.708 5.047 4.340 -0.001 0.000 0.264 110 R C -0.995 175.314 176.300 0.014 0.000 1.045 110 R CA -0.646 55.465 56.100 0.019 0.000 0.962 110 R CB 2.190 32.501 30.300 0.018 0.000 1.210 110 R HN 0.713 nan 8.270 nan 0.000 0.479 111 T N -0.544 114.019 114.554 0.015 0.000 2.982 111 T HA 0.225 4.575 4.350 -0.001 0.000 0.321 111 T C 0.037 174.745 174.700 0.013 0.000 1.229 111 T CA -0.697 61.410 62.100 0.012 0.000 1.044 111 T CB 1.622 70.496 68.868 0.009 0.000 1.184 111 T HN 0.564 nan 8.240 nan 0.000 0.477 112 K N 1.633 122.040 120.400 0.011 0.000 2.362 112 K HA 0.056 4.376 4.320 -0.001 0.000 0.200 112 K C 2.010 178.618 176.600 0.013 0.000 1.046 112 K CA 0.596 56.889 56.287 0.011 0.000 0.952 112 K CB 0.099 32.604 32.500 0.009 0.000 0.753 112 K HN 0.332 nan 8.250 nan 0.000 0.466 113 R N 0.071 120.578 120.500 0.012 0.000 2.280 113 R HA 0.023 4.362 4.340 -0.001 0.000 0.207 113 R C 0.402 176.712 176.300 0.017 0.000 1.043 113 R CA 0.570 56.677 56.100 0.012 0.000 1.006 113 R CB 0.206 30.511 30.300 0.009 0.000 0.885 113 R HN 0.040 nan 8.270 nan 0.000 0.467 114 A N 0.731 123.563 122.820 0.020 0.000 3.300 114 A HA 0.400 4.719 4.320 -0.001 0.000 0.300 114 A C -2.166 175.437 177.584 0.033 0.000 1.099 114 A CA -0.977 51.078 52.037 0.030 0.000 0.846 114 A CB 1.011 20.031 19.000 0.034 0.000 1.255 114 A HN -0.119 nan 8.150 nan 0.000 0.519 115 P HA -0.165 nan 4.420 nan 0.000 0.219 115 P C 1.701 179.015 177.300 0.022 0.000 1.146 115 P CA 1.984 65.097 63.100 0.021 0.000 0.808 115 P CB 0.211 31.920 31.700 0.015 0.000 0.779 116 S N -1.331 114.388 115.700 0.031 0.000 2.515 116 S HA -0.041 4.428 4.470 -0.001 0.000 0.231 116 S C 0.825 175.455 174.600 0.050 0.000 0.987 116 S CA -0.058 58.159 58.200 0.028 0.000 0.936 116 S CB -1.136 62.080 63.200 0.027 0.000 0.766 116 S HN 0.018 nan 8.310 nan 0.000 0.528 117 L N 2.918 124.183 121.223 0.070 0.000 2.385 117 L HA 0.438 4.778 4.340 -0.001 0.000 0.281 117 L C -0.959 175.946 176.870 0.058 0.000 1.106 117 L CA 0.052 54.948 54.840 0.092 0.000 0.856 117 L CB 0.708 42.814 42.059 0.079 0.000 1.186 117 L HN 0.109 nan 8.230 nan 0.000 0.453 118 V N 7.801 127.749 119.914 0.057 0.000 2.380 118 V HA 0.423 4.543 4.120 -0.001 0.000 0.272 118 V C -2.293 173.835 176.094 0.056 0.000 1.011 118 V CA -1.036 61.284 62.300 0.033 0.000 0.826 118 V CB 1.181 32.998 31.823 -0.008 0.000 1.040 118 V HN 0.694 nan 8.190 nan 0.000 0.441 119 P HA 0.684 nan 4.420 nan 0.000 0.292 119 P C -1.102 176.252 177.300 0.091 0.000 1.283 119 P CA -0.528 62.625 63.100 0.089 0.000 0.835 119 P CB 1.885 33.633 31.700 0.081 0.000 1.017 120 L N 1.615 122.906 121.223 0.112 0.000 2.434 120 L HA 0.491 4.830 4.340 -0.001 0.000 0.260 120 L C -0.537 176.406 176.870 0.121 0.000 0.983 120 L CA -1.319 53.605 54.840 0.140 0.000 0.820 120 L CB 2.515 44.706 42.059 0.219 0.000 1.361 120 L HN 0.003 nan 8.230 nan 0.000 0.410 121 V N 3.051 123.028 119.914 0.105 0.000 2.364 121 V HA 0.269 4.388 4.120 -0.001 0.000 0.272 121 V C -0.039 176.091 176.094 0.061 0.000 1.036 121 V CA -0.495 61.849 62.300 0.075 0.000 0.880 121 V CB 1.578 33.434 31.823 0.056 0.000 0.991 121 V HN 0.414 nan 8.190 nan 0.000 0.460 122 V N 4.853 124.795 119.914 0.047 0.000 2.333 122 V HA 0.332 4.452 4.120 -0.001 0.000 0.274 122 V C -0.095 176.000 176.094 0.002 0.000 1.028 122 V CA -0.745 61.555 62.300 0.001 0.000 0.851 122 V CB 1.368 33.275 31.823 0.141 0.000 1.000 122 V HN 0.761 nan 8.190 nan 0.000 0.456 123 D N 3.914 124.283 120.400 -0.052 0.000 2.295 123 D HA 0.295 4.935 4.640 -0.001 0.000 0.248 123 D C -0.311 175.974 176.300 -0.025 0.000 1.154 123 D CA 0.031 54.011 54.000 -0.032 0.000 0.857 123 D CB 2.195 42.963 40.800 -0.053 0.000 1.117 123 D HN 0.265 nan 8.370 nan 0.000 0.468 124 V N 4.440 124.357 119.914 0.005 0.000 2.311 124 V HA 0.141 4.260 4.120 -0.001 0.000 0.275 124 V C 1.302 177.332 176.094 -0.107 0.000 1.022 124 V CA -0.374 61.908 62.300 -0.030 0.000 0.830 124 V CB 1.223 33.150 31.823 0.174 0.000 1.012 124 V HN 0.459 nan 8.190 nan 0.000 0.452 125 L N 2.544 123.644 121.223 -0.205 0.000 2.554 125 L HA 0.177 4.516 4.340 -0.001 0.000 0.225 125 L C 1.350 178.248 176.870 0.047 0.000 1.104 125 L CA 0.441 55.238 54.840 -0.071 0.000 0.866 125 L CB 0.246 42.242 42.059 -0.107 0.000 1.047 125 L HN 0.675 nan 8.230 nan 0.000 0.468 126 T N 0.295 114.823 114.554 -0.044 0.000 2.856 126 T HA 0.149 4.499 4.350 -0.001 0.000 0.292 126 T C 0.149 174.813 174.700 -0.060 0.000 0.980 126 T CA -0.552 61.500 62.100 -0.081 0.000 1.091 126 T CB 0.831 69.546 68.868 -0.254 0.000 0.936 126 T HN 0.288 nan 8.240 nan 0.000 0.503 127 D N 3.037 123.407 120.400 -0.050 0.000 2.696 127 D HA 0.122 4.762 4.640 -0.001 0.000 0.269 127 D C -0.147 176.128 176.300 -0.043 0.000 1.319 127 D CA -0.500 53.487 54.000 -0.022 0.000 0.826 127 D CB -0.268 40.532 40.800 0.001 0.000 1.086 127 D HN 0.329 nan 8.370 nan 0.000 0.481 128 N N 1.383 120.032 118.700 -0.084 0.000 2.706 128 N HA 0.276 5.016 4.740 -0.001 0.000 0.240 128 N C -1.992 173.448 175.510 -0.115 0.000 1.039 128 N CA -2.116 50.877 53.050 -0.095 0.000 0.888 128 N CB 1.925 40.346 38.487 -0.111 0.000 1.128 128 N HN -0.194 nan 8.380 nan 0.000 0.512 129 P HA -0.102 nan 4.420 nan 0.000 0.216 129 P C 0.455 177.646 177.300 -0.182 0.000 1.150 129 P CA 1.141 64.067 63.100 -0.290 0.000 0.843 129 P CB 0.448 31.776 31.700 -0.620 0.000 0.787 130 D N -0.890 119.436 120.400 -0.123 0.000 2.182 130 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 130 D C 1.185 177.452 176.300 -0.055 0.000 0.986 130 D CA 1.140 55.097 54.000 -0.072 0.000 0.847 130 D CB -0.600 40.167 40.800 -0.055 0.000 0.942 130 D HN 0.232 nan 8.370 nan 0.000 0.467 131 D N -0.143 120.214 120.400 -0.071 0.000 2.350 131 D HA 0.130 4.770 4.640 -0.001 0.000 0.213 131 D C 0.445 176.725 176.300 -0.034 0.000 1.031 131 D CA 0.044 54.005 54.000 -0.064 0.000 0.861 131 D CB -0.107 40.626 40.800 -0.112 0.000 0.926 131 D HN 0.053 nan 8.370 nan 0.000 0.520 132 A N 1.181 123.986 122.820 -0.025 0.000 2.584 132 A HA 0.016 4.336 4.320 -0.001 0.000 0.239 132 A C 0.510 178.131 177.584 0.062 0.000 1.043 132 A CA 0.388 52.429 52.037 0.007 0.000 0.756 132 A CB 0.136 19.131 19.000 -0.008 0.000 0.963 132 A HN -0.108 nan 8.150 nan 0.000 0.511 133 K N 2.631 123.047 120.400 0.026 0.000 2.265 133 K HA 0.540 4.859 4.320 -0.001 0.000 0.267 133 K C -1.151 175.470 176.600 0.036 0.000 0.994 133 K CA -0.542 55.781 56.287 0.060 0.000 0.860 133 K CB 0.179 32.688 32.500 0.016 0.000 1.099 133 K HN 0.405 nan 8.250 nan 0.000 0.448 134 F N 3.655 123.548 119.950 -0.095 0.000 2.471 134 F HA 0.146 4.673 4.527 -0.000 0.000 0.353 134 F C 1.251 176.957 175.800 -0.155 0.000 1.113 134 F CA 0.029 57.960 58.000 -0.116 0.000 1.262 134 F CB 0.387 39.348 39.000 -0.064 0.000 1.146 134 F HN 0.699 nan 8.300 nan 0.000 0.578 135 N N -0.018 118.590 118.700 -0.154 0.000 2.374 135 N HA 0.172 4.911 4.740 -0.001 0.000 0.284 135 N C -0.169 175.312 175.510 -0.048 0.000 1.280 135 N CA -0.496 52.458 53.050 -0.160 0.000 0.963 135 N CB 0.075 38.362 38.487 -0.333 0.000 1.141 135 N HN 0.312 nan 8.380 nan 0.000 0.565 136 S N -2.254 113.407 115.700 -0.064 0.000 2.602 136 S HA 0.526 4.995 4.470 -0.001 0.000 0.240 136 S C 0.207 174.806 174.600 -0.001 0.000 0.992 136 S CA -0.115 58.082 58.200 -0.005 0.000 0.971 136 S CB -0.765 62.430 63.200 -0.008 0.000 0.855 136 S HN 1.074 nan 8.310 nan 0.000 0.481 137 G N 1.859 110.612 108.800 -0.079 0.000 2.675 137 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.686 137 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.686 137 G C -1.100 173.769 174.900 -0.052 0.000 1.215 137 G CA -1.041 44.028 45.100 -0.051 0.000 0.777 137 G HN 0.350 nan 8.290 nan 0.000 0.638 138 H N 0.490 119.633 119.070 0.121 0.000 2.488 138 H HA 0.629 5.185 4.556 -0.001 0.000 0.347 138 H C 1.564 176.933 175.328 0.068 0.000 1.174 138 H CA 0.111 56.195 56.048 0.060 0.000 1.307 138 H CB 1.486 31.258 29.762 0.018 0.000 1.517 138 H HN 0.930 nan 8.280 nan 0.000 0.554 139 A N 2.310 125.243 122.820 0.188 0.000 1.972 139 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 139 A C 1.368 178.928 177.584 -0.040 0.000 1.169 139 A CA 1.538 53.650 52.037 0.125 0.000 0.635 139 A CB -0.350 18.703 19.000 0.089 0.000 0.810 139 A HN 0.711 nan 8.150 nan 0.000 0.446 140 G N -1.695 107.057 108.800 -0.080 0.000 3.042 140 G HA2 0.476 4.435 3.960 -0.001 0.000 0.278 140 G HA3 0.476 4.435 3.960 -0.001 0.000 0.278 140 G C -0.867 173.854 174.900 -0.298 0.000 1.371 140 G CA -0.751 44.226 45.100 -0.205 0.000 1.009 140 G HN 0.148 nan 8.290 nan 0.000 0.523 141 N N 0.119 118.511 118.700 -0.514 0.000 2.424 141 N HA 0.326 5.066 4.740 -0.001 0.000 0.257 141 N C -0.529 174.568 175.510 -0.687 0.000 1.250 141 N CA 0.094 52.736 53.050 -0.680 0.000 0.946 141 N CB 1.613 39.660 38.487 -0.734 0.000 1.175 141 N HN 0.630 nan 8.380 nan 0.000 0.477 142 E N 0.221 120.119 120.200 -0.503 0.000 2.290 142 E HA 0.306 4.655 4.350 -0.001 0.000 0.274 142 E C -1.703 174.958 176.600 0.102 0.000 0.889 142 E CA -0.529 55.805 56.400 -0.109 0.000 0.760 142 E CB 1.328 30.985 29.700 -0.071 0.000 1.206 142 E HN 0.361 nan 8.360 nan 0.000 0.419 143 F N 5.104 125.208 119.950 0.258 0.000 2.469 143 F HA 0.601 5.128 4.527 -0.001 0.000 0.332 143 F C -1.890 173.981 175.800 0.118 0.000 1.103 143 F CA -0.518 57.619 58.000 0.229 0.000 0.979 143 F CB 0.697 39.849 39.000 0.253 0.000 1.137 143 F HN 0.352 nan 8.300 nan 0.000 0.463 144 L N 6.317 126.987 121.223 -0.922 0.000 2.354 144 L HA 0.610 4.950 4.340 -0.001 0.000 0.264 144 L C -1.511 174.853 176.870 -0.845 0.000 1.008 144 L CA -0.760 53.644 54.840 -0.728 0.000 0.819 144 L CB 2.106 43.929 42.059 -0.393 0.000 1.339 144 L HN 0.672 nan 8.230 nan 0.000 0.420 145 F N 1.008 120.621 119.950 -0.562 0.000 2.573 145 F HA 0.640 5.167 4.527 -0.001 0.000 0.316 145 F C -0.984 174.700 175.800 -0.193 0.000 1.148 145 F CA -0.814 56.992 58.000 -0.322 0.000 0.940 145 F CB 1.564 40.490 39.000 -0.123 0.000 1.214 145 F HN 0.090 nan 8.300 nan 0.000 0.448 146 V N 8.101 127.595 119.914 -0.701 0.000 2.387 146 V HA 0.049 4.168 4.120 -0.001 0.000 0.260 146 V C 0.740 176.554 176.094 -0.466 0.000 1.054 146 V CA -0.033 61.989 62.300 -0.462 0.000 0.967 146 V CB 0.708 32.309 31.823 -0.370 0.000 1.036 146 V HN 0.889 nan 8.190 nan 0.000 0.481 147 L N 4.168 125.319 121.223 -0.120 0.000 2.162 147 L HA 0.325 4.664 4.340 -0.001 0.000 0.205 147 L C 0.885 177.757 176.870 0.003 0.000 1.086 147 L CA 1.539 56.418 54.840 0.064 0.000 0.778 147 L CB 0.176 42.323 42.059 0.146 0.000 0.928 147 L HN 0.744 nan 8.230 nan 0.000 0.446 148 E N -1.816 118.362 120.200 -0.037 0.000 2.343 148 E HA 0.474 4.824 4.350 -0.001 0.000 0.278 148 E C -0.183 176.393 176.600 -0.041 0.000 0.910 148 E CA -0.128 56.257 56.400 -0.026 0.000 0.757 148 E CB 1.266 30.964 29.700 -0.004 0.000 1.218 148 E HN 0.300 nan 8.360 nan 0.000 0.435 149 G N 2.772 111.552 108.800 -0.033 0.000 2.593 149 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.237 149 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.237 149 G C -0.541 174.335 174.900 -0.041 0.000 1.312 149 G CA 0.206 45.290 45.100 -0.027 0.000 0.896 149 G HN 0.611 nan 8.290 nan 0.000 0.574 150 E N -0.599 119.587 120.200 -0.022 0.000 2.263 150 E HA 0.551 4.901 4.350 -0.001 0.000 0.268 150 E C -0.643 175.964 176.600 0.011 0.000 0.884 150 E CA -0.965 55.423 56.400 -0.019 0.000 0.766 150 E CB 0.974 30.671 29.700 -0.005 0.000 1.196 150 E HN 0.439 nan 8.360 nan 0.000 0.416 151 I N 3.468 124.039 120.570 0.002 0.000 2.437 151 I HA 0.204 4.374 4.170 -0.001 0.000 0.298 151 I C -0.295 175.896 176.117 0.123 0.000 0.984 151 I CA -0.519 60.816 61.300 0.058 0.000 1.214 151 I CB 1.438 39.425 38.000 -0.022 0.000 1.365 151 I HN 0.693 nan 8.210 nan 0.000 0.469 152 H N 6.198 125.326 119.070 0.097 0.000 2.623 152 H HA 0.385 4.940 4.556 -0.001 0.000 0.299 152 H C -0.558 174.875 175.328 0.175 0.000 1.052 152 H CA -0.799 55.317 56.048 0.114 0.000 1.231 152 H CB 1.116 30.933 29.762 0.092 0.000 1.389 152 H HN 0.500 nan 8.280 nan 0.000 0.469 153 M N 4.843 124.667 119.600 0.374 0.000 2.318 153 M HA 0.354 4.834 4.480 -0.001 0.000 0.347 153 M C -1.446 175.137 176.300 0.472 0.000 1.175 153 M CA -0.098 55.443 55.300 0.403 0.000 1.075 153 M CB 0.811 33.594 32.600 0.306 0.000 1.614 153 M HN 0.517 nan 8.290 nan 0.000 0.456 154 K N 4.132 124.760 120.400 0.379 0.000 2.371 154 K HA 0.729 5.049 4.320 -0.001 0.000 0.251 154 K C -1.815 174.988 176.600 0.338 0.000 0.934 154 K CA -0.595 55.884 56.287 0.320 0.000 0.798 154 K CB 2.224 34.872 32.500 0.247 0.000 1.204 154 K HN 0.888 nan 8.250 nan 0.000 0.427 155 W N -0.114 121.299 121.300 0.188 0.000 3.025 155 W HA 0.628 5.288 4.660 -0.000 0.000 0.343 155 W C -0.017 176.726 176.519 0.374 0.000 1.246 155 W CA -0.163 57.315 57.345 0.221 0.000 1.178 155 W CB 0.115 29.640 29.460 0.109 0.000 1.463 155 W HN 0.869 nan 8.180 nan 0.000 0.578 156 G N 1.123 110.273 108.800 0.583 0.000 2.554 156 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 156 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 156 G C -0.813 174.217 174.900 0.216 0.000 1.172 156 G CA 0.399 45.687 45.100 0.314 0.000 0.950 156 G HN 1.070 nan 8.290 nan 0.000 0.557 157 D N 1.874 122.290 120.400 0.028 0.000 2.336 157 D HA 0.394 5.034 4.640 -0.001 0.000 0.249 157 D C 1.844 177.946 176.300 -0.330 0.000 1.213 157 D CA 0.411 54.346 54.000 -0.108 0.000 0.870 157 D CB 0.893 41.642 40.800 -0.085 0.000 1.076 157 D HN 0.709 nan 8.370 nan 0.000 0.483 158 K N 3.066 123.068 120.400 -0.663 0.000 2.218 158 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 158 K C 0.714 176.981 176.600 -0.555 0.000 1.046 158 K CA 1.013 56.577 56.287 -1.205 0.000 0.933 158 K CB 0.134 31.946 32.500 -1.148 0.000 0.728 158 K HN 0.262 nan 8.250 nan 0.000 0.454 159 E N 0.889 120.894 120.200 -0.325 0.000 2.299 159 E HA -0.024 4.325 4.350 -0.001 0.000 0.193 159 E C 0.146 176.661 176.600 -0.142 0.000 0.998 159 E CA 0.509 56.793 56.400 -0.193 0.000 0.851 159 E CB 0.092 29.708 29.700 -0.140 0.000 0.795 159 E HN 0.505 nan 8.360 nan 0.000 0.492 160 N N 0.905 119.519 118.700 -0.144 0.000 2.711 160 N HA 0.126 4.866 4.740 -0.001 0.000 0.263 160 N C -2.752 172.691 175.510 -0.111 0.000 1.667 160 N CA -1.108 51.880 53.050 -0.104 0.000 0.785 160 N CB 1.177 39.615 38.487 -0.081 0.000 1.231 160 N HN -0.138 nan 8.380 nan 0.000 0.503 161 P HA 0.201 nan 4.420 nan 0.000 0.276 161 P C -0.673 176.494 177.300 -0.221 0.000 1.244 161 P CA -0.287 62.765 63.100 -0.081 0.000 0.801 161 P CB 1.102 32.876 31.700 0.123 0.000 1.006 162 K N 1.694 121.789 120.400 -0.508 0.000 2.202 162 K HA 0.336 4.655 4.320 -0.001 0.000 0.264 162 K C 0.434 176.558 176.600 -0.794 0.000 1.010 162 K CA -0.031 55.721 56.287 -0.892 0.000 0.940 162 K CB 0.682 32.093 32.500 -1.816 0.000 0.983 162 K HN 0.525 nan 8.250 nan 0.000 0.475 163 E N -0.310 119.565 120.200 -0.542 0.000 2.408 163 E HA 0.699 5.048 4.350 -0.001 0.000 0.275 163 E C -1.420 175.208 176.600 0.047 0.000 0.935 163 E CA -1.117 55.214 56.400 -0.115 0.000 0.775 163 E CB 2.344 32.047 29.700 0.006 0.000 1.277 163 E HN 0.561 nan 8.360 nan 0.000 0.455 164 A N 2.013 124.931 122.820 0.162 0.000 2.517 164 A HA 0.542 4.862 4.320 -0.001 0.000 0.297 164 A C -1.474 176.080 177.584 -0.051 0.000 1.050 164 A CA -0.669 51.435 52.037 0.112 0.000 0.694 164 A CB 0.924 20.084 19.000 0.268 0.000 1.277 164 A HN 0.483 nan 8.150 nan 0.000 0.400 165 L N 2.535 123.696 121.223 -0.103 0.000 2.265 165 L HA 0.474 4.814 4.340 -0.001 0.000 0.288 165 L C -0.954 175.888 176.870 -0.047 0.000 1.058 165 L CA -0.243 54.533 54.840 -0.106 0.000 0.809 165 L CB 0.842 42.834 42.059 -0.111 0.000 1.179 165 L HN 0.586 nan 8.230 nan 0.000 0.429 166 L N 6.364 127.562 121.223 -0.041 0.000 2.345 166 L HA 0.467 4.806 4.340 -0.001 0.000 0.274 166 L C -2.149 174.672 176.870 -0.083 0.000 0.999 166 L CA -1.795 53.007 54.840 -0.064 0.000 0.849 166 L CB 1.720 43.730 42.059 -0.081 0.000 1.220 166 L HN 0.359 nan 8.230 nan 0.000 0.422 167 P HA 0.082 nan 4.420 nan 0.000 0.274 167 P C -0.180 177.034 177.300 -0.142 0.000 1.256 167 P CA -0.338 62.710 63.100 -0.087 0.000 0.795 167 P CB 0.468 32.129 31.700 -0.065 0.000 1.038 168 T N 0.790 115.265 114.554 -0.133 0.000 2.891 168 T HA 0.248 4.598 4.350 -0.001 0.000 0.296 168 T C 1.409 175.958 174.700 -0.252 0.000 1.025 168 T CA 1.925 63.912 62.100 -0.188 0.000 1.149 168 T CB -0.793 68.011 68.868 -0.106 0.000 1.007 168 T HN 0.839 nan 8.240 nan 0.000 0.528 169 G N 1.885 110.375 108.800 -0.516 0.000 2.213 169 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.236 169 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.236 169 G C 0.331 174.935 174.900 -0.493 0.000 0.991 169 G CA -0.019 44.747 45.100 -0.556 0.000 0.629 169 G HN 1.181 nan 8.290 nan 0.000 0.517 170 A N 0.214 122.797 122.820 -0.395 0.000 2.425 170 A HA 0.723 5.043 4.320 -0.001 0.000 0.242 170 A C 0.832 178.246 177.584 -0.282 0.000 1.077 170 A CA 1.243 53.136 52.037 -0.240 0.000 0.781 170 A CB 0.417 19.309 19.000 -0.179 0.000 1.020 170 A HN 2.036 nan 8.150 nan 0.000 0.494 171 S N 0.120 115.757 115.700 -0.105 0.000 2.599 171 S HA 0.881 5.350 4.470 -0.001 0.000 0.287 171 S C -0.724 173.824 174.600 -0.088 0.000 1.105 171 S CA -0.775 57.380 58.200 -0.074 0.000 0.899 171 S CB 1.389 64.725 63.200 0.226 0.000 1.100 171 S HN 0.618 nan 8.310 nan 0.000 0.482 172 M N 1.818 121.314 119.600 -0.174 0.000 2.470 172 M HA 0.589 5.068 4.480 -0.001 0.000 0.285 172 M C -1.496 174.797 176.300 -0.013 0.000 1.213 172 M CA -0.282 54.943 55.300 -0.124 0.000 0.901 172 M CB 2.003 34.462 32.600 -0.235 0.000 1.718 172 M HN 0.787 nan 8.290 nan 0.000 0.469 173 F N 1.789 121.680 119.950 -0.099 0.000 2.507 173 F HA 0.907 5.433 4.527 -0.001 0.000 0.325 173 F C -1.583 174.120 175.800 -0.162 0.000 1.116 173 F CA -0.858 57.133 58.000 -0.015 0.000 0.930 173 F CB 1.325 40.369 39.000 0.074 0.000 1.146 173 F HN 0.331 nan 8.300 nan 0.000 0.447 174 V N 5.626 124.988 119.914 -0.921 0.000 2.407 174 V HA 0.270 4.389 4.120 -0.001 0.000 0.291 174 V C -0.141 175.339 176.094 -1.024 0.000 1.018 174 V CA -0.898 60.912 62.300 -0.817 0.000 0.842 174 V CB 1.309 32.686 31.823 -0.744 0.000 0.996 174 V HN 0.830 nan 8.190 nan 0.000 0.426 175 E N 3.282 123.083 120.200 -0.666 0.000 2.404 175 E HA 0.146 4.495 4.350 -0.001 0.000 0.261 175 E C 0.345 176.772 176.600 -0.289 0.000 1.074 175 E CA -0.394 55.775 56.400 -0.386 0.000 0.917 175 E CB 0.707 30.413 29.700 0.009 0.000 0.965 175 E HN 0.871 nan 8.360 nan 0.000 0.433 176 E N 2.699 122.729 120.200 -0.284 0.000 2.653 176 E HA -0.210 4.139 4.350 -0.001 0.000 0.264 176 E C -0.439 175.997 176.600 -0.273 0.000 0.949 176 E CA 0.887 57.078 56.400 -0.348 0.000 0.953 176 E CB -0.030 29.338 29.700 -0.552 0.000 0.925 176 E HN 0.822 nan 8.360 nan 0.000 0.475 177 H N -1.547 117.525 119.070 0.003 0.000 3.642 177 H HA -0.150 4.405 4.556 -0.001 0.000 0.185 177 H C -0.560 174.791 175.328 0.037 0.000 0.992 177 H CA 0.279 56.338 56.048 0.018 0.000 1.216 177 H CB -1.436 28.341 29.762 0.024 0.000 1.055 177 H HN 0.321 nan 8.280 nan 0.000 0.351 178 V N 3.001 122.989 119.914 0.122 0.000 2.427 178 V HA 0.177 4.297 4.120 -0.001 0.000 0.268 178 V C -1.801 174.437 176.094 0.240 0.000 1.046 178 V CA -1.252 61.141 62.300 0.155 0.000 0.970 178 V CB 0.868 32.736 31.823 0.074 0.000 1.001 178 V HN -0.021 nan 8.190 nan 0.000 0.476 179 P HA 0.254 nan 4.420 nan 0.000 0.271 179 P C -0.661 176.822 177.300 0.305 0.000 1.216 179 P CA 0.339 63.593 63.100 0.257 0.000 0.776 179 P CB 0.439 32.363 31.700 0.374 0.000 0.881 180 H N 0.088 119.043 119.070 -0.192 0.000 2.948 180 H HA 0.853 5.409 4.556 -0.001 0.000 0.315 180 H C -1.872 173.054 175.328 -0.671 0.000 1.360 180 H CA -1.329 54.452 56.048 -0.446 0.000 1.125 180 H CB 0.923 30.615 29.762 -0.116 0.000 1.844 180 H HN 0.513 nan 8.280 nan 0.000 0.529 181 A N 0.700 123.187 122.820 -0.554 0.000 2.604 181 A HA 0.618 4.937 4.320 -0.001 0.000 0.295 181 A C -1.929 175.594 177.584 -0.102 0.000 1.067 181 A CA -0.677 51.065 52.037 -0.492 0.000 0.683 181 A CB 1.673 20.331 19.000 -0.571 0.000 1.281 181 A HN 0.691 nan 8.150 nan 0.000 0.407 182 F N -0.397 119.570 119.950 0.030 0.000 2.578 182 F HA 0.885 5.411 4.527 -0.001 0.000 0.311 182 F C 0.059 175.970 175.800 0.186 0.000 1.094 182 F CA -0.306 57.769 58.000 0.126 0.000 0.923 182 F CB 1.656 40.739 39.000 0.139 0.000 1.230 182 F HN 0.795 nan 8.300 nan 0.000 0.450 183 T N -0.407 114.344 114.554 0.329 0.000 2.858 183 T HA 0.880 5.229 4.350 -0.001 0.000 0.285 183 T C -0.214 174.619 174.700 0.221 0.000 1.052 183 T CA -0.653 61.581 62.100 0.224 0.000 1.009 183 T CB 1.277 70.178 68.868 0.055 0.000 1.241 183 T HN 1.204 nan 8.240 nan 0.000 0.542 184 A N 0.620 123.515 122.820 0.125 0.000 2.406 184 A HA 0.689 5.009 4.320 -0.001 0.000 0.243 184 A C 0.945 178.596 177.584 0.111 0.000 1.082 184 A CA -0.216 51.880 52.037 0.098 0.000 0.786 184 A CB -0.805 18.224 19.000 0.048 0.000 1.029 184 A HN 1.578 nan 8.150 nan 0.000 0.495 185 A N 1.286 124.174 122.820 0.114 0.000 2.483 185 A HA 0.333 4.652 4.320 -0.001 0.000 0.238 185 A C 0.789 178.427 177.584 0.090 0.000 1.070 185 A CA -0.089 52.032 52.037 0.139 0.000 0.770 185 A CB -0.036 19.019 19.000 0.093 0.000 1.008 185 A HN 0.869 nan 8.150 nan 0.000 0.497 186 K N 1.218 121.677 120.400 0.100 0.000 2.473 186 K HA 0.107 4.427 4.320 -0.001 0.000 0.277 186 K C 1.242 177.862 176.600 0.033 0.000 1.052 186 K CA 1.297 57.614 56.287 0.049 0.000 1.114 186 K CB -0.406 32.126 32.500 0.054 0.000 0.869 186 K HN 1.741 nan 8.250 nan 0.000 0.481 187 G N 2.885 111.695 108.800 0.016 0.000 2.189 187 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.267 187 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.267 187 G C 0.608 175.516 174.900 0.014 0.000 0.975 187 G CA 0.992 46.100 45.100 0.012 0.000 0.644 187 G HN 0.789 nan 8.290 nan 0.000 0.537 188 T N -2.332 112.233 114.554 0.018 0.000 3.107 188 T HA 0.468 4.817 4.350 -0.001 0.000 0.249 188 T C 2.437 177.144 174.700 0.012 0.000 1.096 188 T CA 1.491 63.600 62.100 0.016 0.000 1.012 188 T CB 0.454 69.334 68.868 0.019 0.000 0.977 188 T HN 2.201 nan 8.240 nan 0.000 0.527 189 G N 1.647 110.454 108.800 0.011 0.000 4.365 189 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.214 189 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.214 189 G C 0.301 175.206 174.900 0.008 0.000 1.450 189 G CA 0.440 45.546 45.100 0.010 0.000 0.937 189 G HN 1.729 nan 8.290 nan 0.000 0.625 190 S N -0.665 115.038 115.700 0.005 0.000 2.615 190 S HA 1.006 5.476 4.470 -0.001 0.000 0.269 190 S C -0.537 174.065 174.600 0.004 0.000 1.161 190 S CA 0.490 58.690 58.200 0.000 0.000 0.817 190 S CB 1.658 64.852 63.200 -0.010 0.000 1.131 190 S HN 2.489 nan 8.310 nan 0.000 0.467 191 A N 0.739 123.562 122.820 0.005 0.000 2.588 191 A HA 0.902 5.221 4.320 -0.001 0.000 0.290 191 A C -1.695 175.886 177.584 -0.004 0.000 1.136 191 A CA -0.955 51.082 52.037 -0.001 0.000 0.681 191 A CB 1.460 20.464 19.000 0.006 0.000 1.282 191 A HN 0.802 nan 8.150 nan 0.000 0.421 192 K N -0.006 120.381 120.400 -0.021 0.000 2.468 192 K HA 0.605 4.925 4.320 -0.001 0.000 0.252 192 K C -1.683 174.884 176.600 -0.055 0.000 0.932 192 K CA -0.606 55.669 56.287 -0.019 0.000 0.794 192 K CB 2.279 34.778 32.500 -0.001 0.000 1.241 192 K HN 0.683 nan 8.250 nan 0.000 0.428 193 L N -0.174 121.004 121.223 -0.074 0.000 2.354 193 L HA 0.676 5.016 4.340 -0.001 0.000 0.264 193 L C -0.733 176.122 176.870 -0.025 0.000 1.008 193 L CA -0.724 54.045 54.840 -0.118 0.000 0.819 193 L CB 0.936 42.806 42.059 -0.316 0.000 1.339 193 L HN 0.511 nan 8.230 nan 0.000 0.420 194 I N 2.170 122.761 120.570 0.035 0.000 2.331 194 I HA 0.694 4.864 4.170 -0.001 0.000 0.292 194 I C 0.059 176.190 176.117 0.023 0.000 0.998 194 I CA -0.490 60.854 61.300 0.074 0.000 1.267 194 I CB 1.615 39.703 38.000 0.147 0.000 1.386 194 I HN 0.905 nan 8.210 nan 0.000 0.476 195 A N 6.808 129.661 122.820 0.054 0.000 2.304 195 A HA 0.693 5.012 4.320 -0.001 0.000 0.314 195 A C -0.716 176.940 177.584 0.121 0.000 1.187 195 A CA -0.449 51.621 52.037 0.054 0.000 0.810 195 A CB 1.075 20.131 19.000 0.093 0.000 1.183 195 A HN 0.449 nan 8.150 nan 0.000 0.487 196 V N 4.708 124.735 119.914 0.189 0.000 2.284 196 V HA 0.212 4.331 4.120 -0.001 0.000 0.274 196 V C 0.029 176.305 176.094 0.303 0.000 1.023 196 V CA -0.917 61.538 62.300 0.259 0.000 0.808 196 V CB 0.737 32.773 31.823 0.356 0.000 1.035 196 V HN 0.882 nan 8.190 nan 0.000 0.445 197 N N 4.470 123.259 118.700 0.148 0.000 2.520 197 N HA 0.552 5.292 4.740 -0.001 0.000 0.273 197 N C -0.625 174.999 175.510 0.191 0.000 1.155 197 N CA 0.219 53.302 53.050 0.055 0.000 0.967 197 N CB 1.614 40.032 38.487 -0.115 0.000 1.092 197 N HN 0.644 nan 8.380 nan 0.000 0.457 198 F N 0.000 119.953 119.950 0.006 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 198 F CA 0.000 58.011 58.000 0.019 0.000 1.383 198 F CB 0.000 39.023 39.000 0.038 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574